# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_buch262
_database_code_depnum_ccdc_archive 'CCDC 2151036'
loop_
_audit_author_name
_audit_author_address
'dongren wang'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2022-02-09 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            Mo-2
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H30 Cl2 F18 Mo N2 O4'
_chemical_formula_sum            'C37 H30 Cl2 F18 Mo N2 O4'
_chemical_formula_weight         1075.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8411(6)
_cell_length_b                   12.4718(7)
_cell_length_c                   15.3713(8)
_cell_angle_alpha                80.252(2)
_cell_angle_beta                 81.208(2)
_cell_angle_gamma                66.112(3)
_cell_volume                     2036.64(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    8848
_cell_measurement_theta_min      1.799
_cell_measurement_theta_max      28.294

_exptl_crystal_description       prism
_exptl_crystal_colour            red-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.191
_exptl_absorpt_coefficient_mu    0.579
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43911
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.799
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10061
_reflns_number_gt                8848
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 2001)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²+6.6039P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10061
_refine_ls_number_parameters     588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1401
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.16457(2) 0.44159(2) 0.25910(2) 0.01829(8) Uani 1 1 d . . . . .
CL1 Cl 0.31278(8) 0.85971(7) 0.17153(6) 0.03177(19) Uani 1 1 d . . . . .
CL2 Cl 0.54441(8) 0.63037(8) 0.28505(6) 0.03219(19) Uani 1 1 d . . . . .
O1 O 0.1635(2) 0.4349(2) 0.36825(16) 0.0263(5) Uani 1 1 d . . . . .
F1 F 0.4373(3) 0.1141(2) 0.0566(2) 0.0564(8) Uani 1 1 d . . . . .
N1 N 0.2309(2) 0.6810(2) 0.20511(18) 0.0212(5) Uani 1 1 d . . . . .
C1 C 0.2633(3) 0.5668(3) 0.24296(19) 0.0190(6) Uani 1 1 d . . . . .
O2 O 0.2665(2) 0.3865(2) 0.14426(15) 0.0260(5) Uani 1 1 d . . . . .
N2 N 0.3743(2) 0.5393(2) 0.27469(17) 0.0197(5) Uani 1 1 d . . . . .
F2 F 0.2789(3) 0.1370(2) 0.1490(2) 0.0526(7) Uani 1 1 d . . . . .
C2 C 0.3222(3) 0.7220(3) 0.2121(2) 0.0231(6) Uani 1 1 d . . . . .
O3 O 0.1148(2) 0.2999(2) 0.26486(16) 0.0243(5) Uani 1 1 d . . . . .
C3 C 0.4107(3) 0.6338(3) 0.2556(2) 0.0230(6) Uani 1 1 d . . . . .
F3 F 0.4298(3) 0.1686(3) 0.1818(2) 0.0624(8) Uani 1 1 d . . . . .
O4 O -0.4024(2) 0.8963(2) 0.41343(19) 0.0369(6) Uani 1 1 d . . . . .
F4 F 0.5167(2) 0.2847(3) 0.0373(2) 0.0532(7) Uani 1 1 d . . . . .
C4 C 0.1123(3) 0.7630(3) 0.1756(2) 0.0228(6) Uani 1 1 d . . . . .
F5 F 0.4097(3) 0.3063(3) -0.06702(17) 0.0589(8) Uani 1 1 d . . . . .
C5 C 0.0304(3) 0.8380(3) 0.2361(2) 0.0265(7) Uani 1 1 d . . . . .
F6 F 0.3843(3) 0.4536(2) 0.0006(2) 0.0637(9) Uani 1 1 d . . . . .
C6 C -0.0788(3) 0.9235(3) 0.2051(3) 0.0330(8) Uani 1 1 d . . . . .
H6 H -0.136466 0.975652 0.244451 0.040 Uiso 1 1 calc R U . . .
F7 F 0.0888(2) 0.3515(3) 0.08312(19) 0.0552(7) Uani 1 1 d . . . . .
C7 C -0.1064(3) 0.9352(3) 0.1187(3) 0.0357(8) Uani 1 1 d . . . . .
F8 F 0.2121(3) 0.2464(3) -0.0167(2) 0.0664(9) Uani 1 1 d . . . . .
C8 C -0.0215(4) 0.8600(3) 0.0611(3) 0.0336(8) Uani 1 1 d . . . . .
H8 H -0.039608 0.868206 0.001610 0.040 Uiso 1 1 calc R U . . .
C9 C 0.0898(3) 0.7725(3) 0.0878(2) 0.0272(7) Uani 1 1 d . . . . .
F9 F 0.1665(3) 0.4336(3) -0.02824(19) 0.0657(9) Uani 1 1 d . . . . .
F10 F -0.1349(2) 0.2694(2) 0.41944(16) 0.0388(5) Uani 1 1 d . . . . .
C10 C 0.0585(4) 0.8265(4) 0.3297(3) 0.0350(8) Uani 1 1 d . . . . .
H10A H 0.126535 0.851869 0.330385 0.053 Uiso 1 1 calc R U . . .
H10B H 0.082736 0.743881 0.355794 0.053 Uiso 1 1 calc R U . . .
H10C H -0.015423 0.876120 0.364146 0.053 Uiso 1 1 calc R U . . .
F11 F -0.1257(2) 0.4236(2) 0.3388(2) 0.0508(7) Uani 1 1 d . . . . .
C11 C -0.2275(4) 1.0268(4) 0.0874(4) 0.0531(12) Uani 1 1 d . . . . .
H11A H -0.212157 1.063569 0.027705 0.080 Uiso 1 1 calc R U . . .
H11B H -0.263685 1.087434 0.128059 0.080 Uiso 1 1 calc R U . . .
H11C H -0.285175 0.988756 0.086351 0.080 Uiso 1 1 calc R U . . .
F12 F -0.0089(2) 0.3428(3) 0.44349(18) 0.0491(7) Uani 1 1 d . . . . .
C12 C 0.1805(4) 0.6914(4) 0.0251(2) 0.0349(8) Uani 1 1 d . . . . .
H12A H 0.262411 0.693649 0.024488 0.052 Uiso 1 1 calc R U . . .
H12B H 0.152862 0.716693 -0.034632 0.052 Uiso 1 1 calc R U . . .
H12C H 0.185667 0.610634 0.044423 0.052 Uiso 1 1 calc R U . . .
F13 F 0.0581(3) 0.1461(3) 0.18920(18) 0.0497(7) Uani 1 1 d . . . . .
C13 C 0.4468(3) 0.4304(3) 0.3251(2) 0.0218(6) Uani 1 1 d . . . . .
F14 F -0.0649(3) 0.1251(3) 0.2994(2) 0.0619(8) Uani 1 1 d . . . . .
C14 C 0.4211(3) 0.4185(3) 0.4169(2) 0.0252(6) Uani 1 1 d . . . . .
C15 C 0.4978(4) 0.3143(3) 0.4636(2) 0.0321(8) Uani 1 1 d . . . . .
H15 H 0.481377 0.301976 0.526126 0.039 Uiso 1 1 calc R U . . .
F15 F -0.1094(3) 0.2920(3) 0.2177(2) 0.0735(10) Uani 1 1 d . . . . .
F16 F 0.2027(2) 0.0498(2) 0.31897(18) 0.0469(6) Uani 1 1 d . . . . .
C16 C 0.5965(4) 0.2284(3) 0.4219(3) 0.0344(8) Uani 1 1 d . . . . .
F17 F 0.2126(3) 0.1584(3) 0.4062(2) 0.0640(8) Uani 1 1 d . . . . .
C17 C 0.6199(3) 0.2468(3) 0.3304(3) 0.0341(8) Uani 1 1 d . . . . .
H17 H 0.687402 0.188356 0.301079 0.041 Uiso 1 1 calc R U . . .
F18 F 0.0756(3) 0.0857(3) 0.4356(2) 0.0742(11) Uani 1 1 d . . . . .
C18 C 0.5470(3) 0.3483(3) 0.2809(2) 0.0283(7) Uani 1 1 d . . . . .
C19 C 0.3216(4) 0.5135(3) 0.4656(2) 0.0322(7) Uani 1 1 d . . . . .
H19A H 0.345478 0.580925 0.461735 0.048 Uiso 1 1 calc R U . . .
H19B H 0.310999 0.482680 0.528006 0.048 Uiso 1 1 calc R U . . .
H19C H 0.243393 0.538967 0.438972 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6805(4) 0.1192(4) 0.4743(3) 0.0490(11) Uani 1 1 d . . . . .
H20A H 0.665110 0.129736 0.537351 0.073 Uiso 1 1 calc R U . . .
H20B H 0.767242 0.105720 0.453876 0.073 Uiso 1 1 calc R U . . .
H20C H 0.663907 0.051052 0.465629 0.073 Uiso 1 1 calc R U . . .
C21 C 0.5842(4) 0.3738(4) 0.1839(3) 0.0423(10) Uani 1 1 d . . . . .
H21A H 0.509669 0.414649 0.152109 0.064 Uiso 1 1 calc R U . . .
H21B H 0.635514 0.299425 0.159623 0.064 Uiso 1 1 calc R U . . .
H21C H 0.631600 0.423934 0.176866 0.064 Uiso 1 1 calc R U . . .
C22 C 0.3040(3) 0.3143(3) 0.0798(2) 0.0256(6) Uani 1 1 d . . . . .
C23 C 0.3634(4) 0.1813(4) 0.1167(3) 0.0384(9) Uani 1 1 d . . . . .
C24 C 0.4025(4) 0.3425(4) 0.0104(3) 0.0361(8) Uani 1 1 d . . . . .
C25 C 0.1883(5) 0.3364(4) 0.0289(3) 0.0447(10) Uani 1 1 d . . . . .
C26 C 0.0446(3) 0.2450(3) 0.3134(2) 0.0254(6) Uani 1 1 d . . . . .
C27 C -0.0571(3) 0.3192(3) 0.3801(3) 0.0317(7) Uani 1 1 d . . . . .
C28 C -0.0179(4) 0.2029(4) 0.2527(3) 0.0385(9) Uani 1 1 d . . . . .
C29 C 0.1334(4) 0.1309(4) 0.3700(3) 0.0391(9) Uani 1 1 d . . . . .
C30 C 0.0082(3) 0.5680(3) 0.2357(2) 0.0226(6) Uani 1 1 d . . . . .
H30 H -0.005(4) 0.574(4) 0.170(3) 0.031(11) Uiso 1 1 d . . . . .
C31 C -0.1004(3) 0.6487(3) 0.2826(2) 0.0233(6) Uani 1 1 d . . . . .
C32 C -0.1110(3) 0.6520(3) 0.3743(2) 0.0269(7) Uani 1 1 d . . . . .
H32 H -0.046453 0.597361 0.408370 0.032 Uiso 1 1 calc R U . . .
C33 C -0.2140(3) 0.7334(3) 0.4157(2) 0.0303(7) Uani 1 1 d . . . . .
H33 H -0.220711 0.733647 0.478014 0.036 Uiso 1 1 calc R U . . .
C34 C -0.3075(3) 0.8149(3) 0.3664(3) 0.0286(7) Uani 1 1 d . . . . .
C35 C -0.3025(3) 0.8113(3) 0.2764(2) 0.0282(7) Uani 1 1 d . . . . .
H35 H -0.368432 0.865039 0.243143 0.034 Uiso 1 1 calc R U . . .
C36 C -0.1993(3) 0.7277(3) 0.2353(2) 0.0273(7) Uani 1 1 d . . . . .
H36 H -0.195937 0.724155 0.173664 0.033 Uiso 1 1 calc R U . . .
C37 C -0.4892(4) 0.9933(4) 0.3627(3) 0.0447(10) Uani 1 1 d . . . . .
H37A H -0.444623 1.033348 0.319627 0.067 Uiso 1 1 calc R U . . .
H37B H -0.547626 1.049098 0.402396 0.067 Uiso 1 1 calc R U . . .
H37C H -0.534854 0.963949 0.331204 0.067 Uiso 1 1 calc R 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 O1 1.664(2) . ?
MO1 C30 1.921(3) . ?
MO1 O2 2.033(2) . ?
MO1 O3 2.062(2) . ?
MO1 C1 2.263(3) . ?
CL1 C2 1.690(3) . ?
CL2 C3 1.695(3) . ?
F1 C23 1.321(5) . ?
N1 C1 1.364(4) . ?
N1 C2 1.393(4) . ?
N1 C4 1.449(4) . ?
C1 N2 1.363(4) . ?
O2 C22 1.354(4) . ?
N2 C3 1.384(4) . ?
N2 C13 1.444(4) . ?
F2 C23 1.325(5) . ?
C2 C3 1.337(5) . ?
O3 C26 1.347(4) . ?
F3 C23 1.315(5) . ?
O4 C34 1.375(4) . ?
O4 C37 1.431(5) . ?
F4 C24 1.341(5) . ?
C4 C9 1.390(5) . ?
C4 C5 1.403(5) . ?
F5 C24 1.322(5) . ?
C5 C6 1.392(5) . ?
C5 C10 1.495(5) . ?
F6 C24 1.298(5) . ?
C6 C7 1.385(6) . ?
C6 H6 0.9500 . ?
F7 C25 1.301(5) . ?
C7 C8 1.386(6) . ?
C7 C11 1.514(5) . ?
F8 C25 1.334(5) . ?
C8 C9 1.395(5) . ?
C8 H8 0.9500 . ?
C9 C12 1.497(5) . ?
F9 C25 1.328(6) . ?
F10 C27 1.329(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
F11 C27 1.334(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
F12 C27 1.330(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
F13 C28 1.309(5) . ?
C13 C18 1.387(5) . ?
C13 C14 1.392(4) . ?
F14 C28 1.358(5) . ?
C14 C15 1.399(5) . ?
C14 C19 1.501(5) . ?
C15 C16 1.383(6) . ?
C15 H15 0.9500 . ?
F15 C28 1.304(5) . ?
F16 C29 1.309(5) . ?
C16 C17 1.391(6) . ?
C16 C20 1.506(5) . ?
F17 C29 1.339(5) . ?
C17 C18 1.384(5) . ?
C17 H17 0.9500 . ?
F18 C29 1.309(5) . ?
C18 C21 1.507(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.558(5) . ?
C22 C24 1.564(5) . ?
C22 C25 1.585(6) . ?
C26 C28 1.545(5) . ?
C26 C27 1.549(5) . ?
C26 C29 1.593(5) . ?
C30 C31 1.450(4) . ?
C30 H30 1.03(4) . ?
C31 C36 1.398(5) . ?
C31 C32 1.401(5) . ?
C32 C33 1.379(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(5) . ?
C35 C36 1.390(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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
O1 MO1 C30 102.28(13) . . ?
O1 MO1 O2 146.29(11) . . ?
C30 MO1 O2 110.88(12) . . ?
O1 MO1 O3 95.40(10) . . ?
C30 MO1 O3 99.27(11) . . ?
O2 MO1 O3 85.36(9) . . ?
O1 MO1 C1 87.88(11) . . ?
C30 MO1 C1 92.56(12) . . ?
O2 MO1 C1 84.81(10) . . ?
O3 MO1 C1 166.73(10) . . ?
C1 N1 C2 110.6(3) . . ?
C1 N1 C4 128.5(3) . . ?
C2 N1 C4 119.9(3) . . ?
N1 C1 N2 104.2(3) . . ?
N1 C1 MO1 131.6(2) . . ?
N2 C1 MO1 124.1(2) . . ?
C22 O2 MO1 151.6(2) . . ?
C1 N2 C3 111.0(3) . . ?
C1 N2 C13 127.3(3) . . ?
C3 N2 C13 121.7(3) . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 CL1 129.7(3) . . ?
N1 C2 CL1 123.3(3) . . ?
C26 O3 MO1 142.8(2) . . ?
C2 C3 N2 107.2(3) . . ?
C2 C3 CL2 129.2(3) . . ?
N2 C3 CL2 123.6(3) . . ?
C34 O4 C37 116.6(3) . . ?
C9 C4 C5 123.1(3) . . ?
C9 C4 N1 119.6(3) . . ?
C5 C4 N1 116.9(3) . . ?
C6 C5 C4 116.7(3) . . ?
C6 C5 C10 121.5(3) . . ?
C4 C5 C10 121.7(3) . . ?
C7 C6 C5 122.3(3) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 C11 121.1(4) . . ?
C8 C7 C11 120.1(4) . . ?
C7 C8 C9 121.9(4) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 117.2(3) . . ?
C4 C9 C12 121.4(3) . . ?
C8 C9 C12 121.4(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 123.0(3) . . ?
C18 C13 N2 118.3(3) . . ?
C14 C13 N2 118.4(3) . . ?
C13 C14 C15 116.5(3) . . ?
C13 C14 C19 123.0(3) . . ?
C15 C14 C19 120.4(3) . . ?
C16 C15 C14 122.3(3) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 118.6(3) . . ?
C15 C16 C20 121.2(4) . . ?
C17 C16 C20 120.2(4) . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C13 118.0(3) . . ?
C17 C18 C21 120.4(3) . . ?
C13 C18 C21 121.3(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 C23 112.7(3) . . ?
O2 C22 C24 110.8(3) . . ?
C23 C22 C24 107.5(3) . . ?
O2 C22 C25 108.9(3) . . ?
C23 C22 C25 109.5(3) . . ?
C24 C22 C25 107.4(3) . . ?
F3 C23 F1 107.5(4) . . ?
F3 C23 F2 107.2(4) . . ?
F1 C23 F2 106.7(3) . . ?
F3 C23 C22 109.7(3) . . ?
F1 C23 C22 113.2(3) . . ?
F2 C23 C22 112.3(3) . . ?
F6 C24 F5 110.7(4) . . ?
F6 C24 F4 105.4(4) . . ?
F5 C24 F4 104.7(3) . . ?
F6 C24 C22 112.2(3) . . ?
F5 C24 C22 112.6(3) . . ?
F4 C24 C22 110.7(3) . . ?
F7 C25 F9 107.9(4) . . ?
F7 C25 F8 109.8(4) . . ?
F9 C25 F8 108.0(4) . . ?
F7 C25 C22 111.6(3) . . ?
F9 C25 C22 109.1(4) . . ?
F8 C25 C22 110.4(4) . . ?
O3 C26 C28 110.8(3) . . ?
O3 C26 C27 115.1(3) . . ?
C28 C26 C27 108.3(3) . . ?
O3 C26 C29 108.1(3) . . ?
C28 C26 C29 107.6(3) . . ?
C27 C26 C29 106.7(3) . . ?
F12 C27 F10 107.4(3) . . ?
F12 C27 F11 105.9(3) . . ?
F10 C27 F11 106.8(3) . . ?
F12 C27 C26 111.9(3) . . ?
F10 C27 C26 114.2(3) . . ?
F11 C27 C26 110.1(3) . . ?
F15 C28 F13 108.9(4) . . ?
F15 C28 F14 107.7(4) . . ?
F13 C28 F14 104.7(3) . . ?
F15 C28 C26 110.5(3) . . ?
F13 C28 C26 113.8(3) . . ?
F14 C28 C26 110.9(3) . . ?
F18 C29 F16 109.7(4) . . ?
F18 C29 F17 106.3(4) . . ?
F16 C29 F17 105.5(3) . . ?
F18 C29 C26 114.4(3) . . ?
F16 C29 C26 110.7(3) . . ?
F17 C29 C26 109.7(3) . . ?
C31 C30 MO1 139.9(3) . . ?
C31 C30 H30 111(2) . . ?
MO1 C30 H30 109(2) . . ?
C36 C31 C32 117.8(3) . . ?
C36 C31 C30 119.3(3) . . ?
C32 C31 C30 122.9(3) . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
O4 C34 C35 124.1(3) . . ?
O4 C34 C33 115.2(3) . . ?
C35 C34 C33 120.6(3) . . ?
C34 C35 C36 118.9(3) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C31 121.5(3) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
O4 C37 H37A 109.5 . . ?
O4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 1.2(3) . . . . ?
C4 N1 C1 N2 -167.4(3) . . . . ?
C2 N1 C1 MO1 179.3(2) . . . . ?
C4 N1 C1 MO1 10.8(5) . . . . ?
N1 C1 N2 C3 -1.0(3) . . . . ?
MO1 C1 N2 C3 -179.3(2) . . . . ?
N1 C1 N2 C13 176.5(3) . . . . ?
MO1 C1 N2 C13 -1.8(4) . . . . ?
C1 N1 C2 C3 -1.0(4) . . . . ?
C4 N1 C2 C3 168.7(3) . . . . ?
C1 N1 C2 CL1 179.6(2) . . . . ?
C4 N1 C2 CL1 -10.7(4) . . . . ?
N1 C2 C3 N2 0.4(4) . . . . ?
CL1 C2 C3 N2 179.7(3) . . . . ?
N1 C2 C3 CL2 -179.4(2) . . . . ?
CL1 C2 C3 CL2 0.0(5) . . . . ?
C1 N2 C3 C2 0.4(4) . . . . ?
C13 N2 C3 C2 -177.3(3) . . . . ?
C1 N2 C3 CL2 -179.8(2) . . . . ?
C13 N2 C3 CL2 2.5(4) . . . . ?
C1 N1 C4 C9 -93.0(4) . . . . ?
C2 N1 C4 C9 99.4(4) . . . . ?
C1 N1 C4 C5 93.6(4) . . . . ?
C2 N1 C4 C5 -74.1(4) . . . . ?
C9 C4 C5 C6 1.4(5) . . . . ?
N1 C4 C5 C6 174.6(3) . . . . ?
C9 C4 C5 C10 -179.0(3) . . . . ?
N1 C4 C5 C10 -5.8(5) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
C10 C5 C6 C7 -179.9(3) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C5 C6 C7 C11 178.2(4) . . . . ?
C6 C7 C8 C9 0.6(5) . . . . ?
C11 C7 C8 C9 -178.4(4) . . . . ?
C5 C4 C9 C8 -1.5(5) . . . . ?
N1 C4 C9 C8 -174.5(3) . . . . ?
C5 C4 C9 C12 179.3(3) . . . . ?
N1 C4 C9 C12 6.3(5) . . . . ?
C7 C8 C9 C4 0.5(5) . . . . ?
C7 C8 C9 C12 179.7(3) . . . . ?
C1 N2 C13 C18 100.2(4) . . . . ?
C3 N2 C13 C18 -82.6(4) . . . . ?
C1 N2 C13 C14 -86.7(4) . . . . ?
C3 N2 C13 C14 90.6(4) . . . . ?
C18 C13 C14 C15 -3.9(5) . . . . ?
N2 C13 C14 C15 -176.7(3) . . . . ?
C18 C13 C14 C19 172.9(3) . . . . ?
N2 C13 C14 C19 0.1(5) . . . . ?
C13 C14 C15 C16 1.9(5) . . . . ?
C19 C14 C15 C16 -174.9(3) . . . . ?
C14 C15 C16 C17 -0.1(6) . . . . ?
C14 C15 C16 C20 177.6(4) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C20 C16 C17 C18 -177.6(4) . . . . ?
C16 C17 C18 C13 -1.9(6) . . . . ?
C16 C17 C18 C21 171.7(4) . . . . ?
C14 C13 C18 C17 3.9(5) . . . . ?
N2 C13 C18 C17 176.8(3) . . . . ?
C14 C13 C18 C21 -169.6(4) . . . . ?
N2 C13 C18 C21 3.2(5) . . . . ?
MO1 O2 C22 C23 -57.4(6) . . . . ?
MO1 O2 C22 C24 -177.8(4) . . . . ?
MO1 O2 C22 C25 64.3(6) . . . . ?
O2 C22 C23 F3 -37.8(4) . . . . ?
C24 C22 C23 F3 84.5(4) . . . . ?
C25 C22 C23 F3 -159.1(3) . . . . ?
O2 C22 C23 F1 -157.8(3) . . . . ?
C24 C22 C23 F1 -35.5(5) . . . . ?
C25 C22 C23 F1 80.8(4) . . . . ?
O2 C22 C23 F2 81.3(4) . . . . ?
C24 C22 C23 F2 -156.4(3) . . . . ?
C25 C22 C23 F2 -40.0(4) . . . . ?
O2 C22 C24 F6 -32.1(5) . . . . ?
C23 C22 C24 F6 -155.5(4) . . . . ?
C25 C22 C24 F6 86.7(4) . . . . ?
O2 C22 C24 F5 -157.8(3) . . . . ?
C23 C22 C24 F5 78.7(4) . . . . ?
C25 C22 C24 F5 -39.0(4) . . . . ?
O2 C22 C24 F4 85.4(4) . . . . ?
C23 C22 C24 F4 -38.1(4) . . . . ?
C25 C22 C24 F4 -155.8(3) . . . . ?
O2 C22 C25 F7 -40.0(5) . . . . ?
C23 C22 C25 F7 83.6(4) . . . . ?
C24 C22 C25 F7 -160.0(4) . . . . ?
O2 C22 C25 F9 79.1(4) . . . . ?
C23 C22 C25 F9 -157.3(3) . . . . ?
C24 C22 C25 F9 -40.9(4) . . . . ?
O2 C22 C25 F8 -162.3(3) . . . . ?
C23 C22 C25 F8 -38.8(4) . . . . ?
C24 C22 C25 F8 77.6(4) . . . . ?
MO1 O3 C26 C28 140.2(3) . . . . ?
MO1 O3 C26 C27 16.9(5) . . . . ?
MO1 O3 C26 C29 -102.2(4) . . . . ?
O3 C26 C27 F12 -65.5(4) . . . . ?
C28 C26 C27 F12 170.0(3) . . . . ?
C29 C26 C27 F12 54.4(4) . . . . ?
O3 C26 C27 F10 172.2(3) . . . . ?
C28 C26 C27 F10 47.6(4) . . . . ?
C29 C26 C27 F10 -67.9(4) . . . . ?
O3 C26 C27 F11 52.0(4) . . . . ?
C28 C26 C27 F11 -72.5(4) . . . . ?
C29 C26 C27 F11 171.9(3) . . . . ?
O3 C26 C28 F15 -74.6(4) . . . . ?
C27 C26 C28 F15 52.4(4) . . . . ?
C29 C26 C28 F15 167.4(4) . . . . ?
O3 C26 C28 F13 48.3(5) . . . . ?
C27 C26 C28 F13 175.4(3) . . . . ?
C29 C26 C28 F13 -69.7(4) . . . . ?
O3 C26 C28 F14 166.0(3) . . . . ?
C27 C26 C28 F14 -66.9(4) . . . . ?
C29 C26 C28 F14 48.1(4) . . . . ?
O3 C26 C29 F18 163.9(4) . . . . ?
C28 C26 C29 F18 -76.4(5) . . . . ?
C27 C26 C29 F18 39.6(5) . . . . ?
O3 C26 C29 F16 -71.5(4) . . . . ?
C28 C26 C29 F16 48.2(4) . . . . ?
C27 C26 C29 F16 164.2(3) . . . . ?
O3 C26 C29 F17 44.6(4) . . . . ?
C28 C26 C29 F17 164.2(3) . . . . ?
C27 C26 C29 F17 -79.7(4) . . . . ?
MO1 C30 C31 C36 -177.6(3) . . . . ?
MO1 C30 C31 C32 2.8(6) . . . . ?
C36 C31 C32 C33 -2.2(5) . . . . ?
C30 C31 C32 C33 177.4(3) . . . . ?
C31 C32 C33 C34 -1.2(5) . . . . ?
C37 O4 C34 C35 -10.5(5) . . . . ?
C37 O4 C34 C33 169.7(3) . . . . ?
C32 C33 C34 O4 -176.4(3) . . . . ?
C32 C33 C34 C35 3.8(5) . . . . ?
O4 C34 C35 C36 177.4(3) . . . . ?
C33 C34 C35 C36 -2.7(5) . . . . ?
C34 C35 C36 C31 -0.8(5) . . . . ?
C32 C31 C36 C35 3.3(5) . . . . ?
C30 C31 C36 C35 -176.3(3) . . . . ?

_refine_diff_density_max         2.354
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_buch346
_database_code_depnum_ccdc_archive 'CCDC 2151037'
loop_
_audit_author_name
_audit_author_address
'dongren wang'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2022-02-09 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            Mo-8
_chemical_melting_point          ?
_chemical_formula_moiety         
'C16 Al F36 O4, C36 H42 F5 Mo N2 O3, 0.5(C2 H4 Cl2)'
_chemical_formula_sum            'C53 H44 Al Cl F41 Mo N2 O7'
_chemical_formula_weight         1758.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9654(8)
_cell_length_b                   13.8876(9)
_cell_length_c                   19.3009(12)
_cell_angle_alpha                79.898(2)
_cell_angle_beta                 78.994(2)
_cell_angle_gamma                86.057(3)
_cell_volume                     3356.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    13437
_cell_measurement_theta_min      1.490
_cell_measurement_theta_max      28.403

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_F_000             1746
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.421
_exptl_crystal_size_min          0.343
_exptl_absorpt_coefficient_mu    0.412
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7096
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71115
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.490
_diffrn_reflns_theta_max         28.403
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16752
_reflns_number_gt                13437
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 2001)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0740P)²+12.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16752
_refine_ls_number_parameters     1007
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.1845
_refine_ls_wR_factor_gt          0.1740
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.79948(2) 0.67552(2) 0.75013(2) 0.02022(9) Uani 1 1 d . . . . .
O1 O 0.6718(2) 0.7047(2) 0.76985(14) 0.0298(6) Uani 1 1 d . . . . .
N1 N 0.7081(2) 0.4977(2) 0.70232(16) 0.0260(6) Uani 1 1 d . . . . .
C1 C 0.7795(3) 0.5687(2) 0.68218(17) 0.0218(6) Uani 1 1 d . . . . .
F1 F 0.7677(3) 0.5374(2) 0.89376(15) 0.0578(8) Uani 1 1 d . . . . .
O2 O 0.9196(2) 0.5980(2) 0.78095(14) 0.0320(6) Uani 1 1 d . . . . .
N2 N 0.8305(3) 0.5537(2) 0.61651(16) 0.0280(6) Uani 1 1 d . . . . .
C2 C 0.7150(4) 0.4394(3) 0.6505(2) 0.0384(10) Uani 1 1 d . . . . .
H2 H 0.6734 0.3849 0.6526 0.046 Uiso 1 1 calc R U . . .
F2 F 0.8118(5) 0.4141(3) 1.00988(19) 0.1136(19) Uani 1 1 d . . . . .
O3 O 0.8145(2) 0.7464(2) 0.84121(13) 0.0285(5) Uani 1 1 d . . . . .
C3 C 0.7916(4) 0.4743(3) 0.5968(2) 0.0415(10) Uani 1 1 d . . . . .
H3 H 0.8147 0.4494 0.5534 0.050 Uiso 1 1 calc R U . . .
F3 F 1.0126(6) 0.3517(3) 1.0150(2) 0.140(3) Uani 1 1 d . . . . .
C4 C 0.6349(3) 0.4801(3) 0.76934(18) 0.0246(7) Uani 1 1 d . . . . .
F4 F 1.1680(4) 0.4169(4) 0.9062(3) 0.127(2) Uani 1 1 d . . . . .
C5 C 0.6624(3) 0.4081(3) 0.8233(2) 0.0327(8) Uani 1 1 d . . . . .
F5 F 1.1243(3) 0.5416(3) 0.7894(2) 0.0754(11) Uani 1 1 d . . . . .
C6 C 0.5892(4) 0.3903(4) 0.8865(2) 0.0474(12) Uani 1 1 d . . . . .
H6 H 0.6057 0.3419 0.9245 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4938(4) 0.4404(4) 0.8957(3) 0.0507(12) Uani 1 1 d . . . . .
C8 C 0.4685(3) 0.5096(4) 0.8402(2) 0.0418(10) Uani 1 1 d . . . . .
H8 H 0.4021 0.5436 0.8463 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5383(3) 0.5305(3) 0.7755(2) 0.0289(7) Uani 1 1 d . . . . .
C10 C 0.7647(4) 0.3506(3) 0.8130(3) 0.0444(11) Uani 1 1 d . . . . .
H10A H 0.7756 0.3127 0.8591 0.067 Uiso 1 1 calc R U . . .
H10B H 0.8223 0.3956 0.7941 0.067 Uiso 1 1 calc R U . . .
H10C H 0.7631 0.3060 0.7792 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4149(5) 0.4179(7) 0.9650(3) 0.089(2) Uani 1 1 d . . . . .
H11A H 0.3777 0.3589 0.9648 0.133 Uiso 1 1 calc R U . . .
H11B H 0.3642 0.4732 0.9693 0.133 Uiso 1 1 calc R U . . .
H11C H 0.4519 0.4072 1.0056 0.133 Uiso 1 1 calc R U . . .
C12 C 0.5059(4) 0.6028(3) 0.7153(2) 0.0401(10) Uani 1 1 d . . . . .
H12A H 0.5685 0.6320 0.6841 0.060 Uiso 1 1 calc R U . . .
H12B H 0.4598 0.6542 0.7349 0.060 Uiso 1 1 calc R U . . .
H12C H 0.4682 0.5692 0.6876 0.060 Uiso 1 1 calc R U . . .
C13 C 0.9120(3) 0.6115(3) 0.56968(18) 0.0272(7) Uani 1 1 d . . . . .
C14 C 1.0139(3) 0.5981(3) 0.5815(2) 0.0326(8) Uani 1 1 d . . . . .
C15 C 1.0883(3) 0.6584(3) 0.5353(2) 0.0378(9) Uani 1 1 d . . . . .
H15 H 1.1586 0.6537 0.5435 0.045 Uiso 1 1 calc R U . . .
C16 C 1.0633(4) 0.7244(3) 0.4782(2) 0.0425(11) Uani 1 1 d . . . . .
C17 C 0.9615(4) 0.7307(3) 0.4660(2) 0.0407(10) Uani 1 1 d . . . . .
H17 H 0.9449 0.7734 0.4252 0.049 Uiso 1 1 calc R U . . .
C18 C 0.8828(3) 0.6763(3) 0.5120(2) 0.0333(8) Uani 1 1 d . . . . .
C19 C 1.0461(4) 0.5184(4) 0.6377(2) 0.0517(12) Uani 1 1 d . . . . .
H19A H 0.9919 0.5131 0.6810 0.077 Uiso 1 1 calc R U . . .
H19B H 1.1130 0.5342 0.6489 0.077 Uiso 1 1 calc R U . . .
H19C H 1.0545 0.4561 0.6197 0.077 Uiso 1 1 calc R U . . .
C20 C 1.1476(5) 0.7870(4) 0.4286(3) 0.0662(18) Uani 1 1 d . . . . .
H20A H 1.1478 0.7799 0.3789 0.099 Uiso 1 1 calc R U . . .
H20B H 1.2165 0.7658 0.4409 0.099 Uiso 1 1 calc R U . . .
H20C H 1.1330 0.8558 0.4340 0.099 Uiso 1 1 calc R U . . .
C21 C 0.7726(4) 0.6861(4) 0.4981(3) 0.0482(11) Uani 1 1 d . . . . .
H21A H 0.7631 0.7481 0.4665 0.072 Uiso 1 1 calc R U . . .
H21B H 0.7233 0.6849 0.5435 0.072 Uiso 1 1 calc R U . . .
H21C H 0.7593 0.6316 0.4753 0.072 Uiso 1 1 calc R U . . .
C22 C 0.9437(4) 0.5404(3) 0.8385(2) 0.0393(10) Uani 1 1 d . . . . .
C23 C 0.8667(5) 0.5079(3) 0.8963(3) 0.0505(13) Uani 1 1 d . . . . .
C24 C 0.8894(7) 0.4444(4) 0.9556(3) 0.076(2) Uani 1 1 d . . . . .
C25 C 0.9893(9) 0.4137(4) 0.9579(4) 0.087(3) Uani 1 1 d . . . . .
C26 C 1.0708(7) 0.4468(5) 0.9025(4) 0.084(3) Uani 1 1 d . . . . .
C27 C 1.0480(5) 0.5099(4) 0.8420(3) 0.0564(15) Uani 1 1 d . . . . .
C28 C 0.8536(3) 0.7783(2) 0.67696(18) 0.0228(7) Uani 1 1 d . . . . .
H28 H 0.930(4) 0.765(3) 0.668(2) 0.027 Uiso 1 1 d . U . . .
C29 C 0.8161(3) 0.8776(3) 0.6439(2) 0.0300(8) Uani 1 1 d . . . . .
C30 C 0.8878(5) 0.9126(3) 0.5721(2) 0.0487(12) Uani 1 1 d . . . . .
H30A H 0.9611 0.9088 0.5789 0.073 Uiso 1 1 calc R U . . .
H30B H 0.8681 0.9805 0.5541 0.073 Uiso 1 1 calc R U . . .
H30C H 0.8801 0.8709 0.5375 0.073 Uiso 1 1 calc R U . . .
C31 C 0.8261(4) 0.9467(3) 0.6958(2) 0.0424(11) Uani 1 1 d . . . . .
H31A H 0.7796 0.9261 0.7417 0.064 Uiso 1 1 calc R U . . .
H31B H 0.8059 1.0136 0.6757 0.064 Uiso 1 1 calc R U . . .
H31C H 0.8990 0.9445 0.7031 0.064 Uiso 1 1 calc R U . . .
C32 C 0.7027(4) 0.8781(4) 0.6339(3) 0.0543(13) Uani 1 1 d . . . . .
H32A H 0.6967 0.8332 0.6011 0.081 Uiso 1 1 calc R U . . .
H32B H 0.6805 0.9444 0.6140 0.081 Uiso 1 1 calc R U . . .
H32C H 0.6576 0.8569 0.6803 0.081 Uiso 1 1 calc R U . . .
C33 C 0.9087(3) 0.7882(3) 0.8527(2) 0.0317(8) Uani 1 1 d . . . . .
H33A H 0.9434 0.8295 0.8083 0.038 Uiso 1 1 calc R U . . .
H33B H 0.9594 0.7360 0.8682 0.038 Uiso 1 1 calc R U . . .
C34 C 0.8699(4) 0.8492(4) 0.9110(3) 0.0502(12) Uani 1 1 d . . . . .
H34A H 0.9212 0.8460 0.9434 0.060 Uiso 1 1 calc R U . . .
H34B H 0.8573 0.9185 0.8902 0.060 Uiso 1 1 calc R U . . .
C35 C 0.7692(5) 0.8032(5) 0.9498(3) 0.0568(14) Uani 1 1 d . . . . .
H35A H 0.7827 0.7443 0.9845 0.068 Uiso 1 1 calc R U . . .
H35B H 0.7223 0.8500 0.9754 0.068 Uiso 1 1 calc R U . . .
C36 C 0.7231(4) 0.7768(4) 0.8903(2) 0.0412(10) Uani 1 1 d . . . . .
H36A H 0.6740 0.7227 0.9083 0.049 Uiso 1 1 calc R U . . .
H36B H 0.6854 0.8339 0.8668 0.049 Uiso 1 1 calc R U . . .
Al1 Al 0.29197(8) 1.03090(7) 0.76818(5) 0.0211(2) Uani 1 1 d . . . . .
O4 O 0.2613(14) 0.982(2) 0.6986(15) 0.043(5) Uani 0.45(7) 1 d . U P A 1
O4A O 0.269(2) 0.951(2) 0.7174(13) 0.057(5) Uani 0.55(7) 1 d . U P A 2
O5 O 0.1897(3) 1.1080(3) 0.7930(2) 0.0595(10) Uani 1 1 d . . . . .
F6 F 0.4158(3) 0.8132(3) 0.6010(2) 0.0880(13) Uani 1 1 d . . . . .
O6 O 0.4123(6) 1.0824(6) 0.7549(7) 0.043(3) Uani 0.428(16) 1 d . U P A 1
O6A O 0.3864(5) 1.1068(5) 0.7135(4) 0.044(2) Uani 0.572(16) 1 d . U P A 2
F7 F 0.4453(3) 0.9640(3) 0.5917(2) 0.0818(11) Uani 1 1 d . . . . .
O7 O 0.2881(9) 0.9336(7) 0.8391(4) 0.035(3) Uani 0.367(16) 1 d . U P A 1
O7A O 0.3409(6) 0.9714(5) 0.8387(3) 0.050(2) Uani 0.633(16) 1 d . U P A 2
F8 F 0.4418(3) 0.8682(4) 0.6921(2) 0.0886(13) Uani 1 1 d . . . . .
F9 F 0.1358(4) 0.9693(4) 0.5992(3) 0.1100(17) Uani 1 1 d . . . . .
F10 F 0.2647(5) 1.0615(3) 0.5795(3) 0.127(2) Uani 1 1 d . . . . .
F11 F 0.2746(5) 0.9291(4) 0.5320(2) 0.1136(17) Uani 1 1 d . . . . .
F12 F 0.2087(4) 0.7704(3) 0.6315(3) 0.0996(15) Uani 1 1 d . . . . .
F13 F 0.1256(3) 0.8333(4) 0.7194(3) 0.1085(17) Uani 1 1 d . . . . .
F14 F 0.2693(4) 0.7541(3) 0.7260(2) 0.0938(14) Uani 1 1 d . . . . .
F15 F 0.1574(3) 1.2456(3) 0.68651(16) 0.0649(9) Uani 1 1 d . . . . .
F16 F 0.1421(3) 1.3156(2) 0.7785(2) 0.0687(10) Uani 1 1 d . . . . .
F17 F 0.0059(3) 1.2861(3) 0.7375(3) 0.0919(14) Uani 1 1 d . . . . .
F18 F 0.0314(3) 0.9946(2) 0.7999(2) 0.0700(10) Uani 1 1 d . . . . .
F19 F 0.0363(3) 1.0960(3) 0.70182(19) 0.0743(10) Uani 1 1 d . . . . .
F20 F -0.0814(3) 1.1115(3) 0.7967(3) 0.0881(13) Uani 1 1 d . . . . .
F21 F -0.0287(3) 1.2301(3) 0.8801(2) 0.0897(13) Uani 1 1 d . . . . .
F22 F 0.1243(4) 1.1981(4) 0.9029(2) 0.1015(15) Uani 1 1 d . . . . .
F23 F 0.0219(4) 1.0776(3) 0.91614(19) 0.0883(13) Uani 1 1 d . . . . .
F24 F 0.5599(4) 1.2698(3) 0.6131(3) 0.0952(13) Uani 1 1 d . . . . .
F25 F 0.5738(3) 1.1152(3) 0.6113(3) 0.0923(13) Uani 1 1 d . . . . .
F26 F 0.4316(4) 1.1939(5) 0.5971(4) 0.149(3) Uani 1 1 d . . . . .
F27 F 0.3664(3) 1.2411(3) 0.8064(4) 0.126(2) Uani 1 1 d . . . . .
F28 F 0.4963(3) 1.3200(3) 0.7433(3) 0.1081(18) Uani 1 1 d . . . . .
F29 F 0.3612(4) 1.3079(4) 0.6971(4) 0.138(3) Uani 1 1 d . . . . .
F30 F 0.5870(5) 1.0374(4) 0.7466(3) 0.138(2) Uani 1 1 d . . . . .
F31 F 0.5387(5) 1.1350(5) 0.8191(3) 0.135(2) Uani 1 1 d . . . . .
F32 F 0.6482(3) 1.1810(4) 0.7217(2) 0.0942(14) Uani 1 1 d . . . . .
F33 F 0.5030(4) 0.9365(5) 0.9104(4) 0.130(2) Uani 1 1 d . . . . .
F34 F 0.3725(6) 1.0373(4) 0.9425(4) 0.151(3) Uani 1 1 d . . . . .
F35 F 0.3777(7) 0.9041(5) 1.0106(3) 0.177(3) Uani 1 1 d . . . . .
F36 F 0.4683(4) 0.8200(4) 0.8317(3) 0.1144(18) Uani 1 1 d . . . . .
C37 C 0.2781(3) 0.9123(3) 0.6575(2) 0.0361(9) Uani 1 1 d . . . . .
F37 F 0.4238(5) 0.7549(4) 0.9381(3) 0.137(2) Uani 1 1 d . . . . .
C38 C 0.3980(5) 0.8868(4) 0.6337(3) 0.0575(13) Uani 1 1 d . . . . .
F38 F 0.3171(6) 0.7506(4) 0.8618(4) 0.143(2) Uani 1 1 d . U . . .
C39 C 0.2371(6) 0.9699(5) 0.5910(4) 0.0753(19) Uani 1 1 d . . . . .
F39 F 0.1905(4) 0.9629(5) 0.9759(3) 0.132(2) Uani 1 1 d . U . . .
C40 C 0.2185(5) 0.8169(4) 0.6846(3) 0.0579(13) Uani 1 1 d . . . . .
F40 F 0.2258(5) 0.7952(5) 0.9940(3) 0.138(2) Uani 1 1 d . . . . .
C41 C 0.0941(3) 1.1493(3) 0.7982(2) 0.0305(8) Uani 1 1 d . . . . .
F41 F 0.1575(4) 0.8652(6) 0.9042(5) 0.182(3) Uani 1 1 d . . . . .
C42 C 0.1003(4) 1.2511(3) 0.7497(3) 0.0461(11) Uani 1 1 d . . . . .
C43 C 0.0169(4) 1.0888(4) 0.7742(3) 0.0543(13) Uani 1 1 d . . . . .
C44 C 0.0538(6) 1.1636(5) 0.8761(3) 0.0647(16) Uani 1 1 d . . . . .
C45 C 0.4679(4) 1.1659(4) 0.7147(4) 0.0689(19) Uani 1 1 d . . . . .
C46 C 0.5093(5) 1.1851(5) 0.6333(5) 0.082(2) Uani 1 1 d . . . . .
C47 C 0.4224(5) 1.2607(5) 0.7404(6) 0.094(3) Uani 1 1 d . . . . .
C48 C 0.5618(6) 1.1283(6) 0.7511(5) 0.085(2) Uani 1 1 d . . . . .
C49 C 0.3292(5) 0.8983(4) 0.8998(2) 0.0521(13) Uani 1 1 d . . . . .
C50 C 0.4047(8) 0.9454(7) 0.9417(5) 0.104(3) Uani 1 1 d . . . . .
C51 C 0.3893(7) 0.8058(6) 0.8815(4) 0.083(2) Uani 1 1 d . U . . .
C52 C 0.2242(9) 0.8784(9) 0.9446(6) 0.116(3) Uani 1 1 d . U . . .
C1X C 0.5488(14) 0.5206(17) 0.4913(13) 0.107(5) Uani 0.508(19) 1 d . U P B 1
H1X1 H 0.5734 0.5264 0.5358 0.129 Uiso 0.508(19) 1 calc R U P B 1
H1X2 H 0.5424 0.5873 0.4638 0.129 Uiso 0.508(19) 1 calc R U P B 1
C1Y C 0.5083(15) 0.4705(18) 0.4745(13) 0.105(5) Uani 0.492(19) 1 d . U P B 2
H1Y1 H 0.4723 0.5007 0.4347 0.127 Uiso 0.492(19) 1 calc R U P B 2
H1Y2 H 0.4765 0.4066 0.4954 0.127 Uiso 0.492(19) 1 calc R U P B 2
Cl1X Cl 0.64241(16) 0.4506(2) 0.44022(15) 0.1142(8) Uani 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 O1 1.664(3) . ?
Mo1 C28 1.891(3) . ?
Mo1 O2 1.958(3) . ?
Mo1 C1 2.203(3) . ?
Mo1 O3 2.205(2) . ?
N1 C1 1.354(4) . ?
N1 C2 1.379(5) . ?
N1 C4 1.445(4) . ?
C1 N2 1.357(4) . ?
F1 C23 1.328(7) . ?
O2 C22 1.326(5) . ?
N2 C3 1.383(5) . ?
N2 C13 1.440(4) . ?
C2 C3 1.339(6) . ?
C2 H2 0.9500 . ?
F2 C24 1.337(9) . ?
O3 C36 1.457(5) . ?
O3 C33 1.458(5) . ?
C3 H3 0.9500 . ?
F3 C25 1.344(6) . ?
C4 C9 1.387(5) . ?
C4 C5 1.392(5) . ?
F4 C26 1.310(8) . ?
C5 C6 1.391(6) . ?
C5 C10 1.498(6) . ?
F5 C27 1.313(8) . ?
C6 C7 1.373(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(7) . ?
C7 C11 1.520(7) . ?
C8 C9 1.393(6) . ?
C8 H8 0.9500 . ?
C9 C12 1.501(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.378(6) . ?
C13 C18 1.398(6) . ?
C14 C15 1.396(6) . ?
C14 C19 1.504(6) . ?
C15 C16 1.380(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(7) . ?
C16 C20 1.519(6) . ?
C17 C18 1.387(6) . ?
C17 H17 0.9500 . ?
C18 C21 1.496(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.380(8) . ?
C22 C27 1.400(7) . ?
C23 C24 1.383(7) . ?
C24 C25 1.343(12) . ?
C25 C26 1.390(12) . ?
C26 C27 1.400(8) . ?
C28 C29 1.504(5) . ?
C28 H28 0.98(4) . ?
C29 C32 1.519(6) . ?
C29 C31 1.531(5) . ?
C29 C30 1.534(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.515(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.500(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.501(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
Al1 O7A 1.674(5) . ?
Al1 O4A 1.679(11) . ?
Al1 O5 1.696(3) . ?
Al1 O6 1.717(7) . ?
Al1 O4 1.724(12) . ?
Al1 O6A 1.737(6) . ?
Al1 O7 1.743(7) . ?
O4 C37 1.343(14) . ?
O4A C37 1.342(13) . ?
O5 C41 1.322(5) . ?
F6 C38 1.278(6) . ?
O6 C45 1.432(10) . ?
O6A C45 1.388(7) . ?
F7 C38 1.334(7) . ?
O7 C49 1.377(9) . ?
O7A C49 1.406(8) . ?
F8 C38 1.335(7) . ?
F9 C39 1.294(8) . ?
F10 C39 1.315(8) . ?
F11 C39 1.354(9) . ?
F12 C40 1.332(7) . ?
F13 C40 1.288(7) . ?
F14 C40 1.309(7) . ?
F15 C42 1.313(6) . ?
F16 C42 1.326(6) . ?
F17 C42 1.334(6) . ?
F18 C43 1.329(6) . ?
F19 C43 1.358(7) . ?
F20 C43 1.302(7) . ?
F21 C44 1.364(8) . ?
F22 C44 1.289(8) . ?
F23 C44 1.348(7) . ?
F24 C46 1.347(8) . ?
F25 C46 1.311(8) . ?
F26 C46 1.319(9) . ?
F27 C47 1.332(11) . ?
F28 C47 1.320(7) . ?
F29 C47 1.322(11) . ?
F30 C48 1.296(9) . ?
F31 C48 1.307(9) . ?
F32 C48 1.355(8) . ?
F33 C50 1.310(10) . ?
F34 C50 1.317(10) . ?
F35 C50 1.342(11) . ?
F36 C51 1.265(9) . ?
C37 C40 1.539(7) . ?
C37 C39 1.552(7) . ?
C37 C38 1.569(7) . ?
F37 C51 1.328(8) . ?
F38 C51 1.395(10) . ?
F39 C52 1.418(12) . ?
F40 C52 1.364(12) . ?
C41 C43 1.535(6) . ?
C41 C44 1.537(6) . ?
C41 C42 1.551(6) . ?
F41 C52 1.311(12) . ?
C45 C47 1.530(8) . ?
C45 C48 1.535(11) . ?
C45 C46 1.543(11) . ?
C49 C52 1.482(12) . ?
C49 C51 1.516(9) . ?
C49 C50 1.617(11) . ?
C1X C1X 1.38(4) 2_666 ?
C1X Cl1X 1.76(2) . ?
C1X H1X1 0.9900 . ?
C1X H1X2 0.9900 . ?
C1Y C1Y 1.37(4) 2_666 ?
C1Y Cl1X 1.76(2) . ?
C1Y H1Y1 0.9900 . ?
C1Y H1Y2 0.9900 . ?

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
O1 Mo1 C28 104.19(15) . . ?
O1 Mo1 O2 146.73(13) . . ?
C28 Mo1 O2 107.41(14) . . ?
O1 Mo1 C1 94.78(13) . . ?
C28 Mo1 C1 98.43(13) . . ?
O2 Mo1 C1 90.70(12) . . ?
O1 Mo1 O3 85.50(11) . . ?
C28 Mo1 O3 96.81(12) . . ?
O2 Mo1 O3 80.74(11) . . ?
C1 Mo1 O3 164.20(11) . . ?
C1 N1 C2 111.1(3) . . ?
C1 N1 C4 126.5(3) . . ?
C2 N1 C4 122.4(3) . . ?
N1 C1 N2 104.3(3) . . ?
N1 C1 Mo1 123.4(2) . . ?
N2 C1 Mo1 132.3(2) . . ?
C22 O2 Mo1 139.4(3) . . ?
C1 N2 C3 110.8(3) . . ?
C1 N2 C13 127.3(3) . . ?
C3 N2 C13 121.9(3) . . ?
C3 C2 N1 106.9(3) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C36 O3 C33 109.8(3) . . ?
C36 O3 Mo1 122.1(2) . . ?
C33 O3 Mo1 126.8(2) . . ?
C2 C3 N2 106.9(3) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C9 C4 C5 123.1(3) . . ?
C9 C4 N1 118.9(3) . . ?
C5 C4 N1 117.8(3) . . ?
C6 C5 C4 116.8(4) . . ?
C6 C5 C10 121.6(4) . . ?
C4 C5 C10 121.6(4) . . ?
C7 C6 C5 122.1(4) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 119.3(4) . . ?
C6 C7 C11 120.7(5) . . ?
C8 C7 C11 119.9(5) . . ?
C7 C8 C9 121.3(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 117.3(4) . . ?
C4 C9 C12 122.9(4) . . ?
C8 C9 C12 119.7(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 123.4(3) . . ?
C14 C13 N2 119.5(3) . . ?
C18 C13 N2 117.0(4) . . ?
C13 C14 C15 116.5(4) . . ?
C13 C14 C19 122.5(4) . . ?
C15 C14 C19 120.9(4) . . ?
C16 C15 C14 122.2(4) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 C20 120.8(5) . . ?
C15 C16 C20 120.2(5) . . ?
C16 C17 C18 121.6(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 117.1(4) . . ?
C17 C18 C21 120.4(4) . . ?
C13 C18 C21 122.5(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 C23 121.1(4) . . ?
O2 C22 C27 120.8(5) . . ?
C23 C22 C27 118.1(5) . . ?
F1 C23 C22 118.4(4) . . ?
F1 C23 C24 119.4(6) . . ?
C22 C23 C24 122.1(6) . . ?
F2 C24 C25 120.7(6) . . ?
F2 C24 C23 119.8(7) . . ?
C25 C24 C23 119.5(7) . . ?
C24 C25 F3 120.2(9) . . ?
C24 C25 C26 121.1(5) . . ?
F3 C25 C26 118.7(8) . . ?
F4 C26 C25 120.2(7) . . ?
F4 C26 C27 120.3(9) . . ?
C25 C26 C27 119.5(7) . . ?
F5 C27 C26 120.1(6) . . ?
F5 C27 C22 120.3(5) . . ?
C26 C27 C22 119.6(7) . . ?
C29 C28 Mo1 137.3(3) . . ?
C29 C28 H28 116(3) . . ?
Mo1 C28 H28 105(3) . . ?
C28 C29 C32 112.0(3) . . ?
C28 C29 C31 105.8(3) . . ?
C32 C29 C31 109.9(4) . . ?
C28 C29 C30 110.3(4) . . ?
C32 C29 C30 110.4(4) . . ?
C31 C29 C30 108.3(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 C34 104.8(3) . . ?
O3 C33 H33A 110.8 . . ?
C34 C33 H33A 110.8 . . ?
O3 C33 H33B 110.8 . . ?
C34 C33 H33B 110.8 . . ?
H33A C33 H33B 108.9 . . ?
C35 C34 C33 103.7(4) . . ?
C35 C34 H34A 111.0 . . ?
C33 C34 H34A 111.0 . . ?
C35 C34 H34B 111.0 . . ?
C33 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C36 C35 C34 102.6(4) . . ?
C36 C35 H35A 111.2 . . ?
C34 C35 H35A 111.2 . . ?
C36 C35 H35B 111.2 . . ?
C34 C35 H35B 111.2 . . ?
H35A C35 H35B 109.2 . . ?
O3 C36 C35 103.7(4) . . ?
O3 C36 H36A 111.0 . . ?
C35 C36 H36A 111.0 . . ?
O3 C36 H36B 111.0 . . ?
C35 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
O7A Al1 O4A 109.9(15) . . ?
O7A Al1 O5 111.8(3) . . ?
O4A Al1 O5 115.7(13) . . ?
O5 Al1 O6 113.4(3) . . ?
O5 Al1 O4 106.1(4) . . ?
O6 Al1 O4 117.5(11) . . ?
O7A Al1 O6A 109.2(4) . . ?
O4A Al1 O6A 105.2(6) . . ?
O5 Al1 O6A 104.5(3) . . ?
O5 Al1 O7 106.0(3) . . ?
O6 Al1 O7 107.5(6) . . ?
O4 Al1 O7 105.5(13) . . ?
C37 O4 Al1 148.8(14) . . ?
C37 O4A Al1 156.0(13) . . ?
C41 O5 Al1 158.8(3) . . ?
C45 O6 Al1 140.5(9) . . ?
C45 O6A Al1 143.0(7) . . ?
C49 O7 Al1 143.3(9) . . ?
C49 O7A Al1 148.3(7) . . ?
O4A C37 C40 102.2(9) . . ?
O4 C37 C40 118.1(17) . . ?
O4A C37 C39 120.7(19) . . ?
O4 C37 C39 98.5(13) . . ?
C40 C37 C39 109.7(4) . . ?
O4A C37 C38 106.8(14) . . ?
O4 C37 C38 112.7(8) . . ?
C40 C37 C38 109.3(4) . . ?
C39 C37 C38 107.7(5) . . ?
F6 C38 F7 108.9(5) . . ?
F6 C38 F8 108.9(5) . . ?
F7 C38 F8 107.0(5) . . ?
F6 C38 C37 113.8(5) . . ?
F7 C38 C37 110.0(5) . . ?
F8 C38 C37 108.1(4) . . ?
F9 C39 F10 108.1(6) . . ?
F9 C39 F11 105.7(6) . . ?
F10 C39 F11 109.5(7) . . ?
F9 C39 C37 111.9(6) . . ?
F10 C39 C37 110.2(5) . . ?
F11 C39 C37 111.3(5) . . ?
F13 C40 F14 108.8(5) . . ?
F13 C40 F12 108.0(5) . . ?
F14 C40 F12 104.7(5) . . ?
F13 C40 C37 111.4(5) . . ?
F14 C40 C37 111.3(5) . . ?
F12 C40 C37 112.4(5) . . ?
O5 C41 C43 112.4(4) . . ?
O5 C41 C44 109.1(4) . . ?
C43 C41 C44 109.9(4) . . ?
O5 C41 C42 108.6(4) . . ?
C43 C41 C42 108.2(4) . . ?
C44 C41 C42 108.6(4) . . ?
F15 C42 F16 108.4(4) . . ?
F15 C42 F17 105.6(5) . . ?
F16 C42 F17 108.5(4) . . ?
F15 C42 C41 110.8(4) . . ?
F16 C42 C41 111.4(4) . . ?
F17 C42 C41 111.8(4) . . ?
F20 C43 F18 106.6(4) . . ?
F20 C43 F19 110.2(5) . . ?
F18 C43 F19 105.9(5) . . ?
F20 C43 C41 113.6(5) . . ?
F18 C43 C41 109.5(4) . . ?
F19 C43 C41 110.6(4) . . ?
F22 C44 F23 109.8(6) . . ?
F22 C44 F21 105.7(5) . . ?
F23 C44 F21 108.8(5) . . ?
F22 C44 C41 112.1(5) . . ?
F23 C44 C41 109.6(5) . . ?
F21 C44 C41 110.8(5) . . ?
O6A C45 C47 109.4(5) . . ?
O6 C45 C47 111.8(6) . . ?
O6A C45 C48 122.7(6) . . ?
O6 C45 C48 88.2(7) . . ?
C47 C45 C48 109.2(6) . . ?
O6A C45 C46 97.0(6) . . ?
O6 C45 C46 126.6(7) . . ?
C47 C45 C46 110.3(6) . . ?
C48 C45 C46 107.3(5) . . ?
F25 C46 F26 107.2(7) . . ?
F25 C46 F24 107.8(6) . . ?
F26 C46 F24 105.9(7) . . ?
F25 C46 C45 113.0(7) . . ?
F26 C46 C45 111.3(6) . . ?
F24 C46 C45 111.3(6) . . ?
F28 C47 F29 108.1(7) . . ?
F28 C47 F27 106.6(7) . . ?
F29 C47 F27 109.2(6) . . ?
F28 C47 C45 112.3(5) . . ?
F29 C47 C45 110.3(8) . . ?
F27 C47 C45 110.2(7) . . ?
F30 C48 F31 107.4(7) . . ?
F30 C48 F32 107.5(6) . . ?
F31 C48 F32 108.0(8) . . ?
F30 C48 C45 112.3(8) . . ?
F31 C48 C45 109.9(6) . . ?
F32 C48 C45 111.6(6) . . ?
O7 C49 C52 93.1(7) . . ?
O7A C49 C52 120.7(6) . . ?
O7 C49 C51 102.8(6) . . ?
O7A C49 C51 109.5(5) . . ?
C52 C49 C51 112.6(7) . . ?
O7 C49 C50 132.5(7) . . ?
O7A C49 C50 96.4(6) . . ?
C52 C49 C50 111.6(6) . . ?
C51 C49 C50 103.7(6) . . ?
F33 C50 F34 112.7(9) . . ?
F33 C50 F35 118.2(9) . . ?
F34 C50 F35 102.8(7) . . ?
F33 C50 C49 110.0(6) . . ?
F34 C50 C49 107.1(8) . . ?
F35 C50 C49 105.2(8) . . ?
F36 C51 F37 106.9(7) . . ?
F36 C51 F38 109.8(7) . . ?
F37 C51 F38 108.8(7) . . ?
F36 C51 C49 114.6(7) . . ?
F37 C51 C49 111.1(6) . . ?
F38 C51 C49 105.7(6) . . ?
F41 C52 F40 106.7(10) . . ?
F41 C52 F39 108.4(9) . . ?
F40 C52 F39 113.1(9) . . ?
F41 C52 C49 109.7(9) . . ?
F40 C52 C49 112.0(8) . . ?
F39 C52 C49 106.8(8) . . ?
C1X C1X Cl1X 112(2) 2_666 . ?
C1X C1X H1X1 109.2 2_666 . ?
Cl1X C1X H1X1 109.2 . . ?
C1X C1X H1X2 109.2 2_666 . ?
Cl1X C1X H1X2 109.2 . . ?
H1X1 C1X H1X2 107.9 . . ?
C1Y C1Y Cl1X 113.0(19) 2_666 . ?
C1Y C1Y H1Y1 109.0 2_666 . ?
Cl1X C1Y H1Y1 109.0 . . ?
C1Y C1Y H1Y2 109.0 2_666 . ?
Cl1X C1Y H1Y2 109.0 . . ?
H1Y1 C1Y H1Y2 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 0.3(4) . . . . ?
C4 N1 C1 N2 178.5(3) . . . . ?
C2 N1 C1 Mo1 -178.0(3) . . . . ?
C4 N1 C1 Mo1 0.2(5) . . . . ?
N1 C1 N2 C3 -0.3(4) . . . . ?
Mo1 C1 N2 C3 177.8(3) . . . . ?
N1 C1 N2 C13 177.4(4) . . . . ?
Mo1 C1 N2 C13 -4.4(6) . . . . ?
C1 N1 C2 C3 -0.2(5) . . . . ?
C4 N1 C2 C3 -178.5(4) . . . . ?
N1 C2 C3 N2 0.0(6) . . . . ?
C1 N2 C3 C2 0.2(5) . . . . ?
C13 N2 C3 C2 -177.7(4) . . . . ?
C1 N1 C4 C9 86.8(5) . . . . ?
C2 N1 C4 C9 -95.1(5) . . . . ?
C1 N1 C4 C5 -97.3(4) . . . . ?
C2 N1 C4 C5 80.7(5) . . . . ?
C9 C4 C5 C6 -2.4(6) . . . . ?
N1 C4 C5 C6 -178.0(4) . . . . ?
C9 C4 C5 C10 176.0(4) . . . . ?
N1 C4 C5 C10 0.4(6) . . . . ?
C4 C5 C6 C7 0.4(7) . . . . ?
C10 C5 C6 C7 -177.9(5) . . . . ?
C5 C6 C7 C8 1.1(8) . . . . ?
C5 C6 C7 C11 179.0(6) . . . . ?
C6 C7 C8 C9 -0.9(8) . . . . ?
C11 C7 C8 C9 -178.7(5) . . . . ?
C5 C4 C9 C8 2.6(6) . . . . ?
N1 C4 C9 C8 178.2(4) . . . . ?
C5 C4 C9 C12 -175.4(4) . . . . ?
N1 C4 C9 C12 0.2(6) . . . . ?
C7 C8 C9 C4 -0.9(7) . . . . ?
C7 C8 C9 C12 177.1(5) . . . . ?
C1 N2 C13 C14 80.3(5) . . . . ?
C3 N2 C13 C14 -102.2(5) . . . . ?
C1 N2 C13 C18 -102.4(4) . . . . ?
C3 N2 C13 C18 75.1(5) . . . . ?
C18 C13 C14 C15 4.5(5) . . . . ?
N2 C13 C14 C15 -178.3(3) . . . . ?
C18 C13 C14 C19 -171.3(4) . . . . ?
N2 C13 C14 C19 5.8(6) . . . . ?
C13 C14 C15 C16 -3.5(6) . . . . ?
C19 C14 C15 C16 172.4(4) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C14 C15 C16 C20 -178.8(4) . . . . ?
C15 C16 C17 C18 3.6(6) . . . . ?
C20 C16 C17 C18 -178.0(4) . . . . ?
C16 C17 C18 C13 -2.6(6) . . . . ?
C16 C17 C18 C21 178.9(4) . . . . ?
C14 C13 C18 C17 -1.6(6) . . . . ?
N2 C13 C18 C17 -178.8(3) . . . . ?
C14 C13 C18 C21 176.9(4) . . . . ?
N2 C13 C18 C21 -0.3(5) . . . . ?
Mo1 O2 C22 C23 11.2(6) . . . . ?
Mo1 O2 C22 C27 -169.5(3) . . . . ?
O2 C22 C23 F1 -1.5(6) . . . . ?
C27 C22 C23 F1 179.2(4) . . . . ?
O2 C22 C23 C24 177.1(4) . . . . ?
C27 C22 C23 C24 -2.2(7) . . . . ?
F1 C23 C24 F2 -0.6(7) . . . . ?
C22 C23 C24 F2 -179.2(4) . . . . ?
F1 C23 C24 C25 179.3(5) . . . . ?
C22 C23 C24 C25 0.7(8) . . . . ?
F2 C24 C25 F3 0.2(9) . . . . ?
C23 C24 C25 F3 -179.7(5) . . . . ?
F2 C24 C25 C26 -178.3(5) . . . . ?
C23 C24 C25 C26 1.7(9) . . . . ?
C24 C25 C26 F4 179.1(5) . . . . ?
F3 C25 C26 F4 0.6(8) . . . . ?
C24 C25 C26 C27 -2.6(9) . . . . ?
F3 C25 C26 C27 178.8(5) . . . . ?
F4 C26 C27 F5 -1.8(8) . . . . ?
C25 C26 C27 F5 -180.0(5) . . . . ?
F4 C26 C27 C22 179.3(5) . . . . ?
C25 C26 C27 C22 1.1(8) . . . . ?
O2 C22 C27 F5 3.0(7) . . . . ?
C23 C22 C27 F5 -177.7(4) . . . . ?
O2 C22 C27 C26 -178.1(4) . . . . ?
C23 C22 C27 C26 1.2(7) . . . . ?
O1 Mo1 C28 C29 11.2(4) . . . . ?
O2 Mo1 C28 C29 -158.3(4) . . . . ?
C1 Mo1 C28 C29 108.3(4) . . . . ?
O3 Mo1 C28 C29 -75.9(4) . . . . ?
Mo1 C28 C29 C32 -40.8(5) . . . . ?
Mo1 C28 C29 C31 78.9(5) . . . . ?
Mo1 C28 C29 C30 -164.1(3) . . . . ?
C36 O3 C33 C34 -1.5(5) . . . . ?
Mo1 O3 C33 C34 165.8(3) . . . . ?
O3 C33 C34 C35 24.6(5) . . . . ?
C33 C34 C35 C36 -37.8(6) . . . . ?
C33 O3 C36 C35 -22.1(5) . . . . ?
Mo1 O3 C36 C35 169.9(3) . . . . ?
C34 C35 C36 O3 36.8(5) . . . . ?
O5 Al1 O4 C37 -162(5) . . . . ?
O6 Al1 O4 C37 70(6) . . . . ?
O7 Al1 O4 C37 -50(5) . . . . ?
O7A Al1 O4A C37 -122(8) . . . . ?
O5 Al1 O4A C37 110(7) . . . . ?
O6A Al1 O4A C37 -5(8) . . . . ?
O7A Al1 O5 C41 -127.0(11) . . . . ?
O4A Al1 O5 C41 -0.2(15) . . . . ?
O6 Al1 O5 C41 146.5(11) . . . . ?
O4 Al1 O5 C41 16.1(18) . . . . ?
O6A Al1 O5 C41 115.0(11) . . . . ?
O7 Al1 O5 C41 -95.7(11) . . . . ?
O5 Al1 O6 C45 -54.6(12) . . . . ?
O4 Al1 O6 C45 69.9(15) . . . . ?
O7 Al1 O6 C45 -171.4(11) . . . . ?
O7A Al1 O6A C45 -35.0(10) . . . . ?
O4A Al1 O6A C45 -152.9(18) . . . . ?
O5 Al1 O6A C45 84.8(10) . . . . ?
O5 Al1 O7 C49 -96.0(11) . . . . ?
O6 Al1 O7 C49 25.6(12) . . . . ?
O4 Al1 O7 C49 151.8(11) . . . . ?
O4A Al1 O7A C49 -56.7(11) . . . . ?
O5 Al1 O7A C49 73.2(10) . . . . ?
O6A Al1 O7A C49 -171.7(9) . . . . ?
Al1 O4A C37 C40 173(7) . . . . ?
Al1 O4A C37 C39 -65(8) . . . . ?
Al1 O4A C37 C38 58(8) . . . . ?
Al1 O4 C37 C40 86(5) . . . . ?
Al1 O4 C37 C39 -156(5) . . . . ?
Al1 O4 C37 C38 -43(6) . . . . ?
O4A C37 C38 F6 149.3(15) . . . . ?
O4 C37 C38 F6 172.9(18) . . . . ?
C40 C37 C38 F6 39.5(6) . . . . ?
C39 C37 C38 F6 -79.7(6) . . . . ?
O4A C37 C38 F7 -88.2(15) . . . . ?
O4 C37 C38 F7 -64.6(18) . . . . ?
C40 C37 C38 F7 162.0(5) . . . . ?
C39 C37 C38 F7 42.9(6) . . . . ?
O4A C37 C38 F8 28.3(15) . . . . ?
O4 C37 C38 F8 51.8(18) . . . . ?
C40 C37 C38 F8 -81.6(5) . . . . ?
C39 C37 C38 F8 159.3(5) . . . . ?
O4A C37 C39 F9 -76.0(10) . . . . ?
O4 C37 C39 F9 -81.7(14) . . . . ?
C40 C37 C39 F9 42.2(7) . . . . ?
C38 C37 C39 F9 161.1(6) . . . . ?
O4A C37 C39 F10 44.3(11) . . . . ?
O4 C37 C39 F10 38.6(14) . . . . ?
C40 C37 C39 F10 162.5(6) . . . . ?
C38 C37 C39 F10 -78.6(7) . . . . ?
O4A C37 C39 F11 166.0(9) . . . . ?
O4 C37 C39 F11 160.3(13) . . . . ?
C40 C37 C39 F11 -75.8(7) . . . . ?
C38 C37 C39 F11 43.1(7) . . . . ?
O4A C37 C40 F13 52.4(19) . . . . ?
O4 C37 C40 F13 34.8(10) . . . . ?
C39 C37 C40 F13 -76.8(6) . . . . ?
C38 C37 C40 F13 165.3(5) . . . . ?
O4A C37 C40 F14 -69.2(19) . . . . ?
O4 C37 C40 F14 -86.8(10) . . . . ?
C39 C37 C40 F14 161.7(5) . . . . ?
C38 C37 C40 F14 43.8(6) . . . . ?
O4A C37 C40 F12 173.7(18) . . . . ?
O4 C37 C40 F12 156.1(9) . . . . ?
C39 C37 C40 F12 44.5(7) . . . . ?
C38 C37 C40 F12 -73.4(6) . . . . ?
Al1 O5 C41 C43 13.9(12) . . . . ?
Al1 O5 C41 C44 136.1(10) . . . . ?
Al1 O5 C41 C42 -105.6(10) . . . . ?
O5 C41 C42 F15 46.1(5) . . . . ?
C43 C41 C42 F15 -76.1(5) . . . . ?
C44 C41 C42 F15 164.6(4) . . . . ?
O5 C41 C42 F16 -74.7(5) . . . . ?
C43 C41 C42 F16 163.1(4) . . . . ?
C44 C41 C42 F16 43.9(5) . . . . ?
O5 C41 C42 F17 163.7(4) . . . . ?
C43 C41 C42 F17 41.5(6) . . . . ?
C44 C41 C42 F17 -77.8(6) . . . . ?
O5 C41 C43 F20 161.9(5) . . . . ?
C44 C41 C43 F20 40.1(6) . . . . ?
C42 C41 C43 F20 -78.3(5) . . . . ?
O5 C41 C43 F18 42.8(6) . . . . ?
C44 C41 C43 F18 -79.0(6) . . . . ?
C42 C41 C43 F18 162.6(4) . . . . ?
O5 C41 C43 F19 -73.5(5) . . . . ?
C44 C41 C43 F19 164.7(5) . . . . ?
C42 C41 C43 F19 46.3(5) . . . . ?
O5 C41 C44 F22 44.5(6) . . . . ?
C43 C41 C44 F22 168.1(5) . . . . ?
C42 C41 C44 F22 -73.7(6) . . . . ?
O5 C41 C44 F23 -77.7(6) . . . . ?
C43 C41 C44 F23 46.0(6) . . . . ?
C42 C41 C44 F23 164.1(5) . . . . ?
O5 C41 C44 F21 162.2(5) . . . . ?
C43 C41 C44 F21 -74.1(6) . . . . ?
C42 C41 C44 F21 44.1(6) . . . . ?
Al1 O6A C45 C47 -74.2(12) . . . . ?
Al1 O6A C45 C48 55.7(12) . . . . ?
Al1 O6A C45 C46 171.4(8) . . . . ?
Al1 O6 C45 C47 68.5(14) . . . . ?
Al1 O6 C45 C48 178.5(10) . . . . ?
Al1 O6 C45 C46 -71.2(12) . . . . ?
O6A C45 C46 F25 -83.8(7) . . . . ?
O6 C45 C46 F25 -57.3(9) . . . . ?
C47 C45 C46 F25 162.5(5) . . . . ?
C48 C45 C46 F25 43.6(7) . . . . ?
O6A C45 C46 F26 36.8(7) . . . . ?
O6 C45 C46 F26 63.4(10) . . . . ?
C47 C45 C46 F26 -76.8(7) . . . . ?
C48 C45 C46 F26 164.3(6) . . . . ?
O6A C45 C46 F24 154.7(6) . . . . ?
O6 C45 C46 F24 -178.8(7) . . . . ?
C47 C45 C46 F24 41.0(7) . . . . ?
C48 C45 C46 F24 -77.8(7) . . . . ?
O6A C45 C47 F28 179.5(8) . . . . ?
O6 C45 C47 F28 138.6(9) . . . . ?
C48 C45 C47 F28 42.7(10) . . . . ?
C46 C45 C47 F28 -75.0(10) . . . . ?
O6A C45 C47 F29 -59.7(9) . . . . ?
O6 C45 C47 F29 -100.7(9) . . . . ?
C48 C45 C47 F29 163.4(6) . . . . ?
C46 C45 C47 F29 45.8(7) . . . . ?
O6A C45 C47 F27 60.8(10) . . . . ?
O6 C45 C47 F27 19.9(10) . . . . ?
C48 C45 C47 F27 -76.0(7) . . . . ?
C46 C45 C47 F27 166.3(6) . . . . ?
O6A C45 C48 F30 33.5(9) . . . . ?
O6 C45 C48 F30 50.9(7) . . . . ?
C47 C45 C48 F30 163.4(6) . . . . ?
C46 C45 C48 F30 -77.1(7) . . . . ?
O6A C45 C48 F31 -86.0(9) . . . . ?
O6 C45 C48 F31 -68.5(7) . . . . ?
C47 C45 C48 F31 44.0(8) . . . . ?
C46 C45 C48 F31 163.5(6) . . . . ?
O6A C45 C48 F32 154.3(7) . . . . ?
O6 C45 C48 F32 171.7(7) . . . . ?
C47 C45 C48 F32 -75.8(8) . . . . ?
C46 C45 C48 F32 43.8(8) . . . . ?
Al1 O7 C49 C52 130.7(11) . . . . ?
Al1 O7 C49 C51 -115.3(11) . . . . ?
Al1 O7 C49 C50 7.2(16) . . . . ?
Al1 O7A C49 C52 -35.9(13) . . . . ?
Al1 O7A C49 C51 97.2(10) . . . . ?
Al1 O7A C49 C50 -155.7(9) . . . . ?
O7 C49 C50 F33 -81.6(11) . . . . ?
O7A C49 C50 F33 -71.3(8) . . . . ?
C52 C49 C50 F33 162.1(8) . . . . ?
C51 C49 C50 F33 40.6(9) . . . . ?
O7 C49 C50 F34 41.2(11) . . . . ?
O7A C49 C50 F34 51.6(8) . . . . ?
C52 C49 C50 F34 -75.1(9) . . . . ?
C51 C49 C50 F34 163.5(7) . . . . ?
O7 C49 C50 F35 150.1(8) . . . . ?
O7A C49 C50 F35 160.4(7) . . . . ?
C52 C49 C50 F35 33.8(9) . . . . ?
C51 C49 C50 F35 -87.7(8) . . . . ?
O7 C49 C51 F36 66.7(9) . . . . ?
O7A C49 C51 F36 28.5(9) . . . . ?
C52 C49 C51 F36 165.6(7) . . . . ?
C50 C49 C51 F36 -73.6(8) . . . . ?
O7 C49 C51 F37 -172.1(8) . . . . ?
O7A C49 C51 F37 149.6(7) . . . . ?
C52 C49 C51 F37 -73.2(9) . . . . ?
C50 C49 C51 F37 47.6(9) . . . . ?
O7 C49 C51 F38 -54.3(8) . . . . ?
O7A C49 C51 F38 -92.5(8) . . . . ?
C52 C49 C51 F38 44.6(8) . . . . ?
C50 C49 C51 F38 165.4(6) . . . . ?
O7 C49 C52 F41 24.9(10) . . . . ?
O7A C49 C52 F41 51.5(11) . . . . ?
C51 C49 C52 F41 -80.3(10) . . . . ?
C50 C49 C52 F41 163.5(8) . . . . ?
O7 C49 C52 F40 143.3(9) . . . . ?
O7A C49 C52 F40 169.9(7) . . . . ?
C51 C49 C52 F40 38.0(11) . . . . ?
C50 C49 C52 F40 -78.1(10) . . . . ?
O7 C49 C52 F39 -92.4(9) . . . . ?
O7A C49 C52 F39 -65.8(10) . . . . ?
C51 C49 C52 F39 162.4(7) . . . . ?
C50 C49 C52 F39 46.2(9) . . . . ?

_refine_diff_density_max         1.794
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.117

