# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_Leon190423
_database_code_depnum_ccdc_archive 'CCDC 2355268'
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H48 Al F15 O2 P4 W, 2(C7 H8)'
_chemical_formula_sum            'C53 H64 Al F15 O2 P4 W'
_chemical_formula_weight         1352.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8441(4)
_cell_length_b                   11.8025(3)
_cell_length_c                   34.6152(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.341(2)
_cell_angle_gamma                90
_cell_volume                     5581.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11625
_cell_measurement_theta_min      3.6700
_cell_measurement_theta_max      69.9300

_exptl_crystal_description       platelet
_exptl_crystal_colour            green

_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             2720

_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.872
_exptl_absorpt_correction_T_min  0.75129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            35877
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.283
_diffrn_reflns_theta_max         65.083
_diffrn_reflns_theta_full        65.083
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9502
_reflns_number_gt                7248
_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       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2023.3.1 (Build 396380)'
_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)+(0.0360P)²+9.6912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9502
_refine_ls_number_parameters     714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.010
_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
W1 W 0.64275(2) 0.73124(2) 0.63430(2) 0.02883(8) Uani 1 1 d . . . . .
P2 P 0.66567(9) 0.85183(11) 0.57749(3) 0.0315(3) Uani 1 1 d . . . . .
P3 P 0.66697(9) 0.59775(11) 0.69050(3) 0.0341(3) Uani 1 1 d . . . . .
Al1 Al 0.39229(10) 0.79753(12) 0.63012(4) 0.0279(3) Uani 1 1 d . . . . .
P4 P 0.61321(10) 0.53872(13) 0.59824(4) 0.0405(3) Uani 1 1 d . . . . .
P1 P 0.82961(9) 0.73169(15) 0.63907(4) 0.0451(4) Uani 1 1 d . . . . .
F37 F 0.3586(2) 0.5321(2) 0.62932(8) 0.0434(7) Uani 1 1 d . . . . .
F45 F 0.4698(2) 0.8678(2) 0.71711(7) 0.0383(7) Uani 1 1 d . . . . .
F36 F 0.2630(2) 0.8459(2) 0.69905(8) 0.0398(7) Uani 1 1 d . . . . .
F46 F 0.3683(2) 1.0558(2) 0.59674(8) 0.0413(7) Uani 1 1 d . . . . .
F48 F 0.5024(2) 1.0688(3) 0.75270(8) 0.0466(8) Uani 1 1 d . . . . .
F59 F 0.1744(2) 0.8690(3) 0.61526(8) 0.0480(8) Uani 1 1 d . . . . .
F38 F 0.1801(2) 0.7061(3) 0.74405(9) 0.0499(8) Uani 1 1 d . . . . .
F49 F 0.4036(3) 1.2545(2) 0.63247(10) 0.0525(8) Uani 1 1 d . . . . .
F58 F 0.4124(2) 0.7849(3) 0.53602(8) 0.0535(9) Uani 1 1 d . . . . .
O1 O 0.5010(2) 0.7329(3) 0.62381(8) 0.0293(7) Uani 1 1 d . . . . .
F47 F 0.4726(2) 1.2643(3) 0.71057(10) 0.0510(8) Uani 1 1 d . . . . .
F35 F 0.1815(3) 0.4782(3) 0.73180(10) 0.0569(9) Uani 1 1 d . . . . .
F56 F 0.0469(2) 0.9229(3) 0.55161(9) 0.0565(9) Uani 1 1 d . . . . .
F34 F 0.2700(3) 0.3933(3) 0.67368(10) 0.0573(9) Uani 1 1 d . . . . .
F57 F 0.1004(2) 0.9077(4) 0.47921(9) 0.0673(11) Uani 1 1 d . . . . .
O2 O 0.6813(2) 0.9365(3) 0.69107(10) 0.0420(9) Uani 1 1 d . . . . .
F60 F 0.2833(2) 0.8378(4) 0.47248(9) 0.0754(12) Uani 1 1 d . . . . .
C39 C 0.4511(3) 0.9628(4) 0.69485(14) 0.0309(11) Uani 1 1 d . . . . .
C33 C 0.3144(3) 0.5807(4) 0.65773(13) 0.0316(11) Uani 1 1 d . . . . .
C30 C 0.2250(4) 0.6639(5) 0.71556(14) 0.0368(12) Uani 1 1 d . . . . .
C32 C 0.3178(3) 0.6960(4) 0.66251(13) 0.0275(10) Uani 1 1 d . . . . .
C43 C 0.4540(4) 1.1635(4) 0.69297(15) 0.0361(12) Uani 1 1 d . . . . .
C40 C 0.4164(3) 0.9516(4) 0.65509(13) 0.0304(11) Uani 1 1 d . . . . .
C44 C 0.4692(3) 1.0648(5) 0.71383(14) 0.0347(12) Uani 1 1 d . . . . .
C54 C 0.2995(3) 0.8231(4) 0.57899(13) 0.0316(11) Uani 1 1 d . . . . .
C42 C 0.4188(4) 1.1589(4) 0.65351(15) 0.0354(12) Uani 1 1 d . . . . .
C55 C 0.2057(4) 0.8580(5) 0.58017(14) 0.0356(12) Uani 1 1 d . . . . .
C25 C 0.5026(4) 0.5273(5) 0.56124(14) 0.0405(13) Uani 1 1 d . . . . .
H25A H 0.451912 0.576708 0.569466 0.049 Uiso 1 1 calc R U . . .
H25B H 0.518084 0.558340 0.536381 0.049 Uiso 1 1 calc R U . . .
C2 C 0.6630(3) 0.8596(5) 0.66860(14) 0.0347(12) Uani 1 1 d . . . . .
C41 C 0.4021(3) 1.0540(4) 0.63613(13) 0.0304(11) Uani 1 1 d . . . . .
C12 C 0.6402(4) 0.7878(5) 0.52870(13) 0.0357(12) Uani 1 1 d . . . . .
H12A H 0.690941 0.729745 0.527092 0.043 Uiso 1 1 calc R U . . .
H12B H 0.576666 0.747811 0.526451 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2689(3) 0.7340(4) 0.69190(13) 0.0315(10) Uani 1 1 d . . . . .
C29 C 0.2249(4) 0.5488(5) 0.70967(15) 0.0403(13) Uani 1 1 d . . . . .
C53 C 0.3215(4) 0.8164(5) 0.54170(15) 0.0374(12) Uani 1 1 d . . . . .
C19 C 0.6657(5) 0.4511(5) 0.67353(16) 0.0498(15) Uani 1 1 d . . . . .
H19A H 0.731691 0.429846 0.668471 0.060 Uiso 1 1 calc R U . . .
H19B H 0.648421 0.400106 0.694083 0.060 Uiso 1 1 calc R U . . .
C13 C 0.6359(4) 0.8653(5) 0.49321(15) 0.0498(15) Uani 1 1 d . . . . .
H13A H 0.578204 0.914379 0.491292 0.075 Uiso 1 1 calc R U . . .
H13B H 0.631655 0.819305 0.469432 0.075 Uiso 1 1 calc R U . . .
H13C H 0.695126 0.912123 0.496100 0.075 Uiso 1 1 calc R U . . .
C4 C 0.8590(4) 0.7929(5) 0.59373(15) 0.0467(14) Uani 1 1 d . . . . .
H4A H 0.928601 0.816321 0.597746 0.056 Uiso 1 1 calc R U . . .
H4B H 0.849034 0.735307 0.572665 0.056 Uiso 1 1 calc R U . . .
C3 C 0.7936(4) 0.8956(5) 0.58160(16) 0.0432(13) Uani 1 1 d . . . . .
H3A H 0.806406 0.925267 0.556152 0.052 Uiso 1 1 calc R U . . .
H3B H 0.807971 0.956423 0.601392 0.052 Uiso 1 1 calc R U . . .
C65 C 0.0384(4) 0.2443(5) 0.68925(17) 0.0483(14) Uani 1 1 d . . . . .
H65 H 0.082434 0.265908 0.712036 0.058 Uiso 1 1 calc R U . . .
C23 C 0.7690(4) 0.5988(5) 0.73122(14) 0.0433(14) Uani 1 1 d . . . . .
H23A H 0.766546 0.528672 0.746741 0.052 Uiso 1 1 calc R U . . .
H23B H 0.831194 0.598067 0.720565 0.052 Uiso 1 1 calc R U . . .
C28 C 0.2699(4) 0.5064(4) 0.67983(16) 0.0399(12) Uani 1 1 d . . . . .
C10 C 0.5916(4) 0.9815(5) 0.57205(15) 0.0403(13) Uani 1 1 d . . . . .
H10A H 0.594095 1.013826 0.545839 0.048 Uiso 1 1 calc R U . . .
H10B H 0.522686 0.960497 0.572817 0.048 Uiso 1 1 calc R U . . .
C21 C 0.5585(4) 0.6103(5) 0.71374(15) 0.0402(13) Uani 1 1 d . . . . .
H21A H 0.557041 0.687862 0.724516 0.048 Uiso 1 1 calc R U . . .
H21B H 0.500159 0.602023 0.693226 0.048 Uiso 1 1 calc R U . . .
C8 C 0.8975(4) 0.8188(6) 0.67693(17) 0.0549(17) Uani 1 1 d . . . . .
H8A H 0.865716 0.894158 0.675513 0.066 Uiso 1 1 calc R U . . .
H8B H 0.889752 0.785226 0.702452 0.066 Uiso 1 1 calc R U . . .
C22 C 0.5490(4) 0.5264(5) 0.74652(16) 0.0477(14) Uani 1 1 d . . . . .
H22A H 0.546883 0.448987 0.736146 0.072 Uiso 1 1 calc R U . . .
H22B H 0.488696 0.541968 0.756966 0.072 Uiso 1 1 calc R U . . .
H22C H 0.605424 0.534310 0.767466 0.072 Uiso 1 1 calc R U . . .
C18 C 0.5913(5) 0.4368(5) 0.63602(16) 0.0555(17) Uani 1 1 d . . . . .
H18A H 0.524428 0.447780 0.642015 0.067 Uiso 1 1 calc R U . . .
H18B H 0.595665 0.358768 0.625918 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7689(4) 0.7006(5) 0.75821(14) 0.0447(14) Uani 1 1 d . . . . .
H24A H 0.762072 0.770240 0.742591 0.067 Uiso 1 1 calc R U . . .
H24B H 0.830500 0.702761 0.776678 0.067 Uiso 1 1 calc R U . . .
H24C H 0.713937 0.694296 0.772724 0.067 Uiso 1 1 calc R U . . .
C50 C 0.1377(4) 0.8866(5) 0.54772(16) 0.0422(13) Uani 1 1 d . . . . .
C64 C 0.0700(4) 0.1726(5) 0.66236(19) 0.0515(15) Uani 1 1 d . . . . .
C11 C 0.6210(4) 1.0734(5) 0.60233(15) 0.0415(13) Uani 1 1 d . . . . .
H11A H 0.618544 1.043175 0.628523 0.062 Uiso 1 1 calc R U . . .
H11B H 0.575781 1.137511 0.597147 0.062 Uiso 1 1 calc R U . . .
H11C H 0.687708 1.098835 0.600885 0.062 Uiso 1 1 calc R U . . .
C51 C 0.1642(4) 0.8792(5) 0.51146(15) 0.0459(15) Uani 1 1 d . . . . .
C52 C 0.2560(4) 0.8433(5) 0.50838(15) 0.0462(15) Uani 1 1 d . . . . .
C66 C -0.0563(5) 0.2851(6) 0.6835(2) 0.0623(17) Uani 1 1 d . . . . .
H66 H -0.077148 0.333958 0.702324 0.075 Uiso 1 1 calc R U . . .
C9 C 1.0063(4) 0.8378(7) 0.67743(19) 0.066(2) Uani 1 1 d . . . . .
H9A H 1.040465 0.764839 0.680181 0.098 Uiso 1 1 calc R U . . .
H9B H 1.032250 0.886875 0.699536 0.098 Uiso 1 1 calc R U . . .
H9C H 1.016272 0.874015 0.652909 0.098 Uiso 1 1 calc R U . . .
C26 C 0.4580(5) 0.4102(5) 0.55272(17) 0.0553(16) Uani 1 1 d . . . . .
H26A H 0.506084 0.360197 0.543543 0.083 Uiso 1 1 calc R U . . .
H26B H 0.399898 0.416148 0.532474 0.083 Uiso 1 1 calc R U . . .
H26C H 0.439332 0.378830 0.576667 0.083 Uiso 1 1 calc R U . . .
C72 C -0.1000(5) 0.5963(6) 0.49389(18) 0.0596(17) Uani 1 1 d . . . . .
H72 H -0.076461 0.538955 0.512300 0.071 Uiso 1 1 calc R U . . .
C71 C -0.1582(5) 0.5651(6) 0.45911(19) 0.0573(16) Uani 1 1 d . . . . .
C69 C 0.0052(4) 0.1438(6) 0.6289(2) 0.0630(18) Uani 1 1 d . . . . .
H69 H 0.025753 0.094586 0.610111 0.076 Uiso 1 1 calc R U . . .
C76 C -0.1924(5) 0.6518(7) 0.4335(2) 0.0671(19) Uani 1 1 d . . . . .
H76 H -0.232506 0.634045 0.409354 0.080 Uiso 1 1 calc R U . . .
C73 C -0.0750(5) 0.7070(6) 0.5028(2) 0.0615(18) Uani 1 1 d . . . . .
H73 H -0.033185 0.724917 0.526543 0.074 Uiso 1 1 calc R U . . .
C68 C -0.0890(5) 0.1861(6) 0.6228(2) 0.0638(18) Uani 1 1 d . . . . .
H68 H -0.132121 0.167588 0.599464 0.077 Uiso 1 1 calc R U . . .
C74 C -0.1101(5) 0.7909(7) 0.4774(2) 0.0675(19) Uani 1 1 d . . . . .
H74 H -0.094255 0.867728 0.483737 0.081 Uiso 1 1 calc R U . . .
C75 C -0.1690(5) 0.7640(7) 0.4426(2) 0.074(2) Uani 1 1 d . . . . .
H75 H -0.193577 0.822385 0.424753 0.088 Uiso 1 1 calc R U . . .
C67 C -0.1211(5) 0.2548(6) 0.6502(2) 0.0655(19) Uani 1 1 d . . . . .
H67 H -0.186751 0.281201 0.646397 0.079 Uiso 1 1 calc R U . . .
C70 C 0.1714(5) 0.1240(7) 0.6696(3) 0.084(3) Uani 1 1 d . . . . .
H70A H 0.172064 0.055443 0.685635 0.126 Uiso 1 1 calc R U . . .
H70B H 0.216755 0.179898 0.683472 0.126 Uiso 1 1 calc R U . . .
H70C H 0.191683 0.105055 0.644585 0.126 Uiso 1 1 calc R U . . .
C6 C 0.9042(4) 0.5975(7) 0.64516(19) 0.067(2) Uani 1 1 d . . . . .
H6A H 0.934927 0.592281 0.673002 0.080 Uiso 1 1 calc R U . . .
H6B H 0.858285 0.532944 0.639909 0.080 Uiso 1 1 calc R U . . .
C77 C -0.1836(6) 0.4456(6) 0.4491(2) 0.078(2) Uani 1 1 d . . . . .
H77A H -0.146860 0.395695 0.468902 0.117 Uiso 1 1 calc R U . . .
H77B H -0.166710 0.427849 0.423388 0.117 Uiso 1 1 calc R U . . .
H77C H -0.253914 0.434181 0.448524 0.117 Uiso 1 1 calc R U . . .
C7 C 0.9821(5) 0.5809(7) 0.6212(2) 0.084(2) Uani 1 1 d . . . . .
H7A H 0.952590 0.572946 0.593649 0.126 Uiso 1 1 calc R U . . .
H7B H 1.019277 0.512341 0.629881 0.126 Uiso 1 1 calc R U . . .
H7C H 1.026042 0.646534 0.624256 0.126 Uiso 1 1 calc R U . . .
C15A C 0.7322(9) 0.4786(12) 0.5437(4) 0.054(3) Uani 0.5 1 d . . P A 1
H15A H 0.675138 0.491332 0.523406 0.081 Uiso 0.5 1 calc R U P A 1
H15B H 0.775255 0.422246 0.534543 0.081 Uiso 0.5 1 calc R U P A 1
H15C H 0.767923 0.549912 0.549371 0.081 Uiso 0.5 1 calc R U P A 1
C14A C 0.6977(10) 0.4347(12) 0.5814(3) 0.038(3) Uani 0.5 1 d . . P A 1
H14A H 0.755048 0.423096 0.602198 0.046 Uiso 0.5 1 calc R U P A 1
H14B H 0.663931 0.361073 0.576126 0.046 Uiso 0.5 1 calc R U P A 1
C15B C 0.7031(10) 0.3866(13) 0.5499(4) 0.066(4) Uani 0.5 1 d . . P A 2
H15D H 0.690779 0.324453 0.567266 0.099 Uiso 0.5 1 calc R U P A 2
H15E H 0.762688 0.370734 0.539023 0.099 Uiso 0.5 1 calc R U P A 2
H15F H 0.647490 0.393812 0.528590 0.099 Uiso 0.5 1 calc R U P A 2
C14B C 0.7155(9) 0.4935(13) 0.5724(4) 0.039(3) Uani 0.5 1 d . . P A 2
H14C H 0.727045 0.554982 0.554270 0.047 Uiso 0.5 1 calc R U P A 2
H14D H 0.775422 0.486656 0.592230 0.047 Uiso 0.5 1 calc R U P A 2


_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
W1 C2 1.917(6) . ?
W1 O1 1.938(3) . ?
W1 P3 2.4834(13) . ?
W1 P2 2.4892(12) . ?
W1 P1 2.5652(13) . ?
W1 P4 2.5929(14) . ?
P2 C3 1.829(5) . ?
P2 C12 1.831(5) . ?
P2 C10 1.835(6) . ?
P3 C21 1.821(5) . ?
P3 C23 1.826(5) . ?
P3 C19 1.828(6) . ?
Al1 O1 1.732(3) . ?
Al1 C40 2.018(5) . ?
Al1 C32 2.033(5) . ?
Al1 C54 2.034(5) . ?
P4 C25 1.834(5) . ?
P4 C18 1.838(7) . ?
P4 C14A 1.853(12) . ?
P4 C14B 1.870(12) . ?
P1 C8 1.806(6) . ?
P1 C4 1.833(6) . ?
P1 C6 1.885(7) . ?
F37 C33 1.367(5) . ?
F45 C39 1.361(5) . ?
F36 C31 1.349(6) . ?
F46 C41 1.368(5) . ?
F48 C44 1.350(6) . ?
F59 C55 1.360(6) . ?
F38 C30 1.344(6) . ?
F49 C42 1.342(6) . ?
F58 C53 1.357(6) . ?
F47 C43 1.342(6) . ?
F35 C29 1.339(6) . ?
F56 C50 1.355(6) . ?
F34 C28 1.351(6) . ?
F57 C51 1.349(6) . ?
O2 C2 1.195(6) . ?
F60 C52 1.358(6) . ?
C39 C44 1.375(7) . ?
C39 C40 1.388(7) . ?
C33 C32 1.371(7) . ?
C33 C28 1.373(7) . ?
C30 C31 1.373(7) . ?
C30 C29 1.374(8) . ?
C32 C31 1.385(7) . ?
C43 C44 1.370(7) . ?
C43 C42 1.375(7) . ?
C40 C41 1.374(7) . ?
C54 C55 1.370(7) . ?
C54 C53 1.376(7) . ?
C42 C41 1.379(7) . ?
C55 C50 1.385(7) . ?
C25 C26 1.523(8) . ?
C12 C13 1.525(7) . ?
C29 C28 1.384(8) . ?
C53 C52 1.383(7) . ?
C19 C18 1.530(7) . ?
C4 C3 1.530(8) . ?
C65 C66 1.381(9) . ?
C65 C64 1.381(8) . ?
C23 C24 1.522(8) . ?
C10 C11 1.517(7) . ?
C21 C22 1.528(7) . ?
C8 C9 1.519(7) . ?
C50 C51 1.367(8) . ?
C64 C69 1.386(9) . ?
C64 C70 1.499(8) . ?
C51 C52 1.361(8) . ?
C66 C67 1.386(9) . ?
C72 C73 1.374(9) . ?
C72 C71 1.386(8) . ?
C71 C76 1.385(9) . ?
C71 C77 1.480(10) . ?
C69 C68 1.381(9) . ?
C76 C75 1.387(10) . ?
C73 C74 1.359(10) . ?
C68 C67 1.374(9) . ?
C74 C75 1.379(10) . ?
C6 C7 1.475(9) . ?
C15A C14A 1.550(17) . ?
C15B C14B 1.478(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
C2 W1 O1 98.64(17) . . ?
C2 W1 P3 91.65(15) . . ?
O1 W1 P3 99.03(9) . . ?
C2 W1 P2 90.73(15) . . ?
O1 W1 P2 95.82(9) . . ?
P3 W1 P2 164.43(4) . . ?
C2 W1 P1 85.05(14) . . ?
O1 W1 P1 172.95(9) . . ?
P3 W1 P1 86.81(5) . . ?
P2 W1 P1 78.06(4) . . ?
C2 W1 P4 170.57(15) . . ?
O1 W1 P4 80.95(10) . . ?
P3 W1 P4 79.16(4) . . ?
P2 W1 P4 98.69(4) . . ?
P1 W1 P4 96.40(5) . . ?
C3 P2 C12 103.1(2) . . ?
C3 P2 C10 106.9(3) . . ?
C12 P2 C10 103.2(2) . . ?
C3 P2 W1 110.26(18) . . ?
C12 P2 W1 117.55(17) . . ?
C10 P2 W1 114.66(18) . . ?
C21 P3 C23 104.4(2) . . ?
C21 P3 C19 104.7(3) . . ?
C23 P3 C19 102.7(3) . . ?
C21 P3 W1 106.16(17) . . ?
C23 P3 W1 126.1(2) . . ?
C19 P3 W1 110.87(19) . . ?
O1 Al1 C40 111.36(18) . . ?
O1 Al1 C32 109.81(18) . . ?
C40 Al1 C32 111.0(2) . . ?
O1 Al1 C54 113.24(18) . . ?
C40 Al1 C54 106.0(2) . . ?
C32 Al1 C54 105.18(19) . . ?
C25 P4 C18 103.5(3) . . ?
C25 P4 C14A 103.3(4) . . ?
C18 P4 C14A 88.6(5) . . ?
C25 P4 C14B 104.8(4) . . ?
C18 P4 C14B 112.2(5) . . ?
C25 P4 W1 116.70(18) . . ?
C18 P4 W1 105.22(18) . . ?
C14A P4 W1 132.3(4) . . ?
C14B P4 W1 114.0(5) . . ?
C8 P1 C4 103.6(3) . . ?
C8 P1 C6 100.7(3) . . ?
C4 P1 C6 103.5(3) . . ?
C8 P1 W1 116.67(19) . . ?
C4 P1 W1 107.92(17) . . ?
C6 P1 W1 122.3(2) . . ?
Al1 O1 W1 148.77(19) . . ?
F45 C39 C44 116.6(4) . . ?
F45 C39 C40 119.1(4) . . ?
C44 C39 C40 124.3(5) . . ?
F37 C33 C32 119.6(4) . . ?
F37 C33 C28 115.2(4) . . ?
C32 C33 C28 125.2(4) . . ?
F38 C30 C31 121.1(5) . . ?
F38 C30 C29 119.1(4) . . ?
C31 C30 C29 119.8(5) . . ?
C33 C32 C31 113.5(4) . . ?
C33 C32 Al1 121.9(3) . . ?
C31 C32 Al1 124.5(4) . . ?
F47 C43 C44 120.9(5) . . ?
F47 C43 C42 119.8(5) . . ?
C44 C43 C42 119.3(5) . . ?
C41 C40 C39 113.0(5) . . ?
C41 C40 Al1 125.9(4) . . ?
C39 C40 Al1 121.1(4) . . ?
F48 C44 C43 119.6(5) . . ?
F48 C44 C39 120.9(5) . . ?
C43 C44 C39 119.5(4) . . ?
C55 C54 C53 113.6(4) . . ?
C55 C54 Al1 119.1(4) . . ?
C53 C54 Al1 127.1(4) . . ?
F49 C42 C43 120.3(5) . . ?
F49 C42 C41 121.2(5) . . ?
C43 C42 C41 118.5(5) . . ?
F59 C55 C54 119.7(4) . . ?
F59 C55 C50 115.4(4) . . ?
C54 C55 C50 124.9(5) . . ?
C26 C25 P4 117.9(4) . . ?
O2 C2 W1 175.7(4) . . ?
F46 C41 C40 119.3(4) . . ?
F46 C41 C42 115.3(4) . . ?
C40 C41 C42 125.4(5) . . ?
C13 C12 P2 118.2(4) . . ?
F36 C31 C30 115.8(4) . . ?
F36 C31 C32 120.2(4) . . ?
C30 C31 C32 124.0(5) . . ?
F35 C29 C30 121.4(5) . . ?
F35 C29 C28 120.0(5) . . ?
C30 C29 C28 118.6(5) . . ?
F58 C53 C54 120.2(4) . . ?
F58 C53 C52 116.1(4) . . ?
C54 C53 C52 123.7(5) . . ?
C18 C19 P3 110.3(4) . . ?
C3 C4 P1 110.1(4) . . ?
C4 C3 P2 108.7(4) . . ?
C66 C65 C64 120.9(6) . . ?
C24 C23 P3 113.6(4) . . ?
F34 C28 C33 122.1(5) . . ?
F34 C28 C29 119.1(5) . . ?
C33 C28 C29 118.8(5) . . ?
C11 C10 P2 116.2(4) . . ?
C22 C21 P3 116.9(4) . . ?
C9 C8 P1 119.4(4) . . ?
C19 C18 P4 111.5(5) . . ?
F56 C50 C51 120.2(4) . . ?
F56 C50 C55 121.0(5) . . ?
C51 C50 C55 118.7(5) . . ?
C65 C64 C69 118.7(6) . . ?
C65 C64 C70 120.8(6) . . ?
C69 C64 C70 120.6(6) . . ?
F57 C51 C52 120.5(5) . . ?
F57 C51 C50 120.5(5) . . ?
C52 C51 C50 119.0(4) . . ?
F60 C52 C51 119.2(5) . . ?
F60 C52 C53 120.7(5) . . ?
C51 C52 C53 120.0(5) . . ?
C65 C66 C67 120.1(6) . . ?
C73 C72 C71 122.5(6) . . ?
C76 C71 C72 116.7(6) . . ?
C76 C71 C77 120.7(6) . . ?
C72 C71 C77 122.6(7) . . ?
C68 C69 C64 120.4(6) . . ?
C71 C76 C75 121.2(6) . . ?
C74 C73 C72 119.9(6) . . ?
C67 C68 C69 120.7(6) . . ?
C73 C74 C75 119.7(7) . . ?
C74 C75 C76 120.0(7) . . ?
C68 C67 C66 119.1(6) . . ?
C7 C6 P1 119.1(6) . . ?
C15A C14A P4 109.8(10) . . ?
C15B C14B P4 117.6(11) . . ?

_refine_diff_density_max         1.848
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.099


####################################################################### 
# 
# 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_20240502eqNMB075
_database_code_depnum_ccdc_archive 'CCDC 2355270'
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H48 Al2 F30 Mo O4 P4'
_chemical_formula_sum            'C58 H48 Al2 F30 Mo O4 P4'
_chemical_formula_weight         1652.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0730 0.0530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2960 0.4330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0480 2.7340 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y, -z-1/2'

_cell_length_a                   13.8498(4)
_cell_length_b                   14.1073(5)
_cell_length_c                   21.9884(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.491(3)
_cell_angle_gamma                90
_cell_volume                     4097.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11157
_cell_measurement_theta_min      3.1180
_cell_measurement_theta_max      69.4440

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow

_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             1652

_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.220
_exptl_absorpt_correction_T_min  0.60507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            35975
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.133
_diffrn_reflns_theta_max         65.085
_diffrn_reflns_theta_full        65.085
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6966
_reflns_number_gt                5427
_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.
 
 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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Mercury 2023.3.1 (Build 396380)'
_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)+(0.1020P)²+13.5711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6966
_refine_ls_number_parameters     438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.2286
_refine_ls_wR_factor_gt          0.2140
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_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
C38A C 0.9555(18) 0.516(2) 0.7151(15) 0.111(2) Uani 0.5 1 d . . P A 1
H381 H 1.014290 0.469860 0.725590 0.133 Uiso 0.5 1 d . U P B 1
H382 H 0.910526 0.497200 0.673264 0.133 Uiso 0.5 1 d . U P C 1
C41A C 1.007(2) 0.315(2) 0.7968(13) 0.111(2) Uani 0.5 1 d . . P A 1
H412 H 1.006546 0.304426 0.750980 0.133 Uiso 0.5 1 d . U P D 1
H411 H 1.063744 0.264688 0.817904 0.133 Uiso 0.5 1 d . U P E 1
C48A C 0.6288(17) 0.0997(19) 0.7399(11) 0.111(2) Uani 0.5 1 d . . P F 1
H481 H 0.645250 0.079826 0.699580 0.133 Uiso 0.5 1 d . U P G 1
H482 H 0.607390 0.044786 0.757790 0.133 Uiso 0.5 1 d . U P H 1
H483 H 0.689700 0.127650 0.768353 0.133 Uiso 0.5 1 d . U P I 1
C49A C 0.5389(18) 0.1778(19) 0.7193(11) 0.111(2) Uani 0.5 1 d . . P F 1
H996 H 0.481627 0.157790 0.685660 0.133 Uiso 0.5 1 d . U P J 1
H997 H 0.516666 0.196220 0.754960 0.133 Uiso 0.5 1 d . U P K 1
C51A C 1.0057(17) 0.6229(18) 0.8554(11) 0.111(2) Uani 0.5 1 d . . P L 1
H511 H 1.013470 0.660144 0.895250 0.133 Uiso 0.5 1 d . U P M 1
H512 H 1.022810 0.663544 0.824490 0.133 Uiso 0.5 1 d . U P N 1
H513 H 1.051924 0.568830 0.866030 0.133 Uiso 0.5 1 d . U P O 1
C54A C 1.005(2) 0.428(2) 0.8094(11) 0.111(2) Uani 0.5 1 d . . P A 1
H541 H 1.077141 0.431396 0.822001 0.133 Uiso 0.5 1 d . U P P 1
H542 H 1.014170 0.395150 0.867520 0.133 Uiso 0.5 1 d . U P Q 1
C59A C 0.9974(16) 0.6173(17) 0.7126(10) 0.111(2) Uani 0.5 1 d . . P A 1
H591 H 0.946886 0.653124 0.679520 0.133 Uiso 0.5 1 d . U P R 1
H592 H 1.060429 0.613570 0.701150 0.133 Uiso 0.5 1 d . U P S 1
H593 H 1.009350 0.648204 0.753630 0.133 Uiso 0.5 1 d . U P T 1
C38B C 0.9236(18) 0.540(2) 0.7096(15) 0.111(2) Uani 0.5 1 d . . P A 2
H383 H 0.998160 0.556600 0.726727 0.133 Uiso 0.5 1 d . U P U 2
H384 H 0.919827 0.488250 0.679020 0.133 Uiso 0.5 1 d . U P V 2
C41B C 1.0198(9) 0.3574(11) 0.8159(8) 0.064(4) Uani 0.5 1 d . . P A 2
H414 H 1.032486 0.347740 0.770656 0.077 Uiso 0.5 1 d . . P W 2
H413 H 1.074787 0.324250 0.842740 0.077 Uiso 0.5 1 d . . P X 2
C48B C 0.4970(16) 0.1096(17) 0.7362(10) 0.111(2) Uani 0.5 1 d . . P F 2
H484 H 0.474380 0.150790 0.766180 0.133 Uiso 0.5 1 d . U P Y 2
H485 H 0.506240 0.046350 0.751224 0.133 Uiso 0.5 1 d . U P Z 2
H486 H 0.445516 0.113994 0.694090 0.133 Uiso 0.5 1 d . U P A 2
C49B C 0.5991(19) 0.154(2) 0.7289(12) 0.111(2) Uani 0.5 1 d . . P F 2
H994 H 0.623584 0.108420 0.704980 0.133 Uiso 0.5 1 d . U P B 2
H995 H 0.646240 0.153530 0.772160 0.133 Uiso 0.5 1 d . U P C 2
C51B C 0.9633(17) 0.6311(18) 0.8701(11) 0.111(2) Uani 0.5 1 d . . P L 2
H514 H 1.025764 0.596990 0.874380 0.133 Uiso 0.5 1 d . U P D 2
H515 H 0.947646 0.629292 0.911222 0.133 Uiso 0.5 1 d . U P E 2
H516 H 0.965970 0.695124 0.856440 0.133 Uiso 0.5 1 d . U P F 2
C54B C 1.0092(19) 0.445(2) 0.8357(11) 0.111(2) Uani 0.5 1 d . . P A 2
H543 H 1.063530 0.489466 0.820984 0.133 Uiso 0.5 1 d . U P G 2
H544 H 1.006800 0.456866 0.871344 0.133 Uiso 0.5 1 d . U P H 2
C59B C 0.8909(17) 0.5989(19) 0.6840(11) 0.111(2) Uani 0.5 1 d . . P A 2
H594 H 0.835920 0.619670 0.700990 0.133 Uiso 0.5 1 d . U P I 2
H595 H 0.861570 0.580260 0.639360 0.133 Uiso 0.5 1 d . U P J 2
H596 H 0.939525 0.649210 0.687990 0.133 Uiso 0.5 1 d . U P K 2
C1 C 0.7977(4) 0.3265(4) 0.6752(3) 0.0512(14) Uani 1 1 d . . . . .
C23 C 1.1013(8) 0.1198(6) 0.5332(5) 0.094(3) Uani 1 1 d . . . . .
C25 C 0.8297(6) 0.4173(6) 0.5389(3) 0.072(2) Uani 1 1 d . . . . .
C26 C 1.0099(7) 0.1623(6) 0.5284(5) 0.087(3) Uani 1 1 d . . . . .
C27 C 1.1714(6) 0.2036(6) 0.6302(5) 0.088(3) Uani 1 1 d . . . . .
C28 C 0.7509(6) 0.1939(6) 0.5117(4) 0.078(2) Uani 1 1 d . . . . .
C29 C 0.6501(7) 0.0502(6) 0.4941(6) 0.091(3) Uani 1 1 d . . . . .
C30 C 0.7870(9) 0.6091(7) 0.5118(5) 0.098(3) Uani 1 1 d . . . . .
C31 C 0.9935(6) 0.2253(5) 0.5727(4) 0.072(2) Uani 1 1 d . . . . .
C32 C 0.7090(8) 0.5487(7) 0.5036(4) 0.093(3) Uani 1 1 d . . . . .
C33 C 0.9053(7) 0.4827(6) 0.5462(4) 0.079(2) Uani 1 1 d . . . . .
C34 C 0.6299(10) 0.1541(9) 0.4099(5) 0.115(4) Uani 1 1 d . . . . .
C35 C 1.1820(7) 0.1413(6) 0.5848(6) 0.093(3) Uani 1 1 d . . . . .
C36 C 0.7338(7) 0.4530(6) 0.5178(3) 0.078(2) Uani 1 1 d . . . . .
C37 C 1.0778(6) 0.2434(5) 0.6222(4) 0.077(2) Uani 1 1 d . . . . .
C39 C 0.7239(7) 0.1123(6) 0.5328(5) 0.080(2) Uani 1 1 d . . . . .
C40 C 0.7015(8) 0.2136(8) 0.4481(5) 0.104(3) Uani 1 1 d . . . . .
C42 C 0.6043(8) 0.0761(7) 0.4335(5) 0.098(3) Uani 1 1 d . . . . .
C43 C 0.5821(7) 0.2461(10) 0.6095(5) 0.125(4) Uani 1 1 d . . . . .
H431 H 0.594930 0.307281 0.590660 0.150 Uiso 1 1 d . U . . .
H432 H 0.636006 0.202100 0.606680 0.150 Uiso 1 1 d . U . . .
C44 C 0.4886(8) 0.2107(7) 0.5702(5) 0.104(3) Uani 1 1 d . . . . .
H441 H 0.481860 0.143910 0.581000 0.124 Uiso 1 1 d . U . . .
H442 H 0.486936 0.215060 0.525364 0.124 Uiso 1 1 d . U . . .
H443 H 0.432906 0.247370 0.576880 0.124 Uiso 1 1 d . U . . .
C45 C 0.8847(9) 0.5816(6) 0.5320(4) 0.093(3) Uani 1 1 d . . . . .
C62 C 0.8892(10) 0.5868(11) 0.8274(6) 0.146(5) Uani 1 1 d . . . . .
H621 H 0.844580 0.638640 0.806170 0.176 Uiso 1 1 d . U . . .
H622 H 0.864440 0.562570 0.863024 0.176 Uiso 1 1 d . U . . .
F5 F 1.0709(3) 0.3055(3) 0.6683(2) 0.0920(15) Uani 1 1 d . . . . .
F8 F 1.0039(4) 0.4566(3) 0.5685(2) 0.0927(15) Uani 1 1 d . . . . .
F9 F 0.6539(4) 0.3958(3) 0.5108(2) 0.0851(12) Uani 1 1 d . . . . .
F10 F 1.2726(4) 0.1018(4) 0.5899(4) 0.125(2) Uani 1 1 d . . . . .
F11 F 0.9331(5) 0.1431(4) 0.4750(3) 0.1068(17) Uani 1 1 d . . . . .
F12 F 0.9660(5) 0.6406(3) 0.5428(3) 0.1080(18) Uani 1 1 d . . . . .
F13 F 0.7689(4) 0.0849(3) 0.5931(3) 0.0984(15) Uani 1 1 d . . . . .
F14 F 0.6268(5) -0.0285(4) 0.5191(3) 0.126(2) Uani 1 1 d . . . . .
F15 F 0.5326(5) 0.0174(4) 0.3964(3) 0.131(2) Uani 1 1 d . . . . .
F16 F 0.6154(5) 0.5796(4) 0.4860(3) 0.126(2) Uani 1 1 d . . . . .
F17 F 1.1119(5) 0.0602(4) 0.4881(3) 0.127(2) Uani 1 1 d . . . . .
F18 F 0.7703(5) 0.7042(4) 0.5000(3) 0.129(2) Uani 1 1 d . . . . .
F20 F 1.2521(4) 0.2248(4) 0.6802(3) 0.117(2) Uani 1 1 d . . . . .
F21 F 0.7262(7) 0.2902(5) 0.4213(3) 0.155(3) Uani 1 1 d . . . . .
F24 F 0.5854(7) 0.1748(6) 0.3476(3) 0.162(3) Uani 1 1 d . . . . .
Al1 Al 0.85734(17) 0.27994(15) 0.56600(11) 0.0660(6) Uani 1 1 d . . . . .
P1 P 0.60091(17) 0.2686(2) 0.69591(12) 0.0977(9) Uani 1 1 d . . . . .
P2 P 0.88845(15) 0.49465(15) 0.77392(9) 0.0722(5) Uani 1 1 d . . . . .
Mo1 Mo 0.750000 0.36926(5) 0.750000 0.0467(2) Uani 1 2 d S T P A .
O1 O 0.8491(3) 0.2779(3) 0.6470(2) 0.0565(11) Uani 1 1 d . . . . .
O2 O 0.7388(3) 0.3947(3) 0.65197(19) 0.0569(10) 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
C38A C59A 1.55(4) . ?
C38A P2 1.83(3) . ?
C41A C54A 1.63(4) . ?
C41A P1 1.67(2) 4_757 ?
C41A C49A 2.03(4) 4_757 ?
C48A C49A 1.62(4) . ?
C49A P1 1.71(2) . ?
C51A C62 1.63(2) . ?
C54A P2 1.83(3) . ?
C38B C59B 1.02(3) . ?
C38B P2 1.75(3) . ?
C41B C54B 1.33(3) . ?
C41B P1 2.041(13) 4_757 ?
C48B C49B 1.60(3) . ?
C49B P1 1.78(3) . ?
C51B C62 1.32(2) . ?
C54B P2 1.94(3) . ?
C1 O2 1.266(7) . ?
C1 O1 1.275(7) . ?
C1 Mo1 2.040(6) . ?
C23 F17 1.342(9) . ?
C23 C35 1.365(14) . ?
C23 C26 1.375(12) . ?
C25 C36 1.366(12) . ?
C25 C33 1.368(11) . ?
C25 Al1 2.030(9) . ?
C26 F11 1.353(11) . ?
C26 C31 1.387(10) . ?
C27 F20 1.345(11) . ?
C27 C35 1.371(12) . ?
C27 C37 1.374(11) . ?
C28 C39 1.336(11) . ?
C28 C40 1.389(13) . ?
C28 Al1 2.003(8) . ?
C29 F14 1.321(10) . ?
C29 C42 1.344(14) . ?
C29 C39 1.419(12) . ?
C30 C32 1.345(14) . ?
C30 C45 1.349(14) . ?
C30 F18 1.372(11) . ?
C31 C37 1.360(12) . ?
C31 Al1 2.001(8) . ?
C32 F16 1.310(11) . ?
C32 C36 1.405(13) . ?
C33 F8 1.356(10) . ?
C33 C45 1.439(12) . ?
C34 C42 1.310(15) . ?
C34 F24 1.356(13) . ?
C34 C40 1.375(14) . ?
C35 F10 1.347(10) . ?
C36 F9 1.341(9) . ?
C37 F5 1.366(8) . ?
C39 F13 1.342(10) . ?
C40 F21 1.323(12) . ?
C42 F15 1.359(10) . ?
C43 C44 1.414(14) . ?
C43 P1 1.865(9) . ?
C45 F12 1.362(10) . ?
C62 P2 1.750(12) . ?
Al1 O1 1.819(4) . ?
P1 Mo1 2.493(2) . ?
P2 Mo1 2.5449(19) . ?
Mo1 O2 2.144(4) . ?
Mo1 O2 2.144(4) 4_757 ?

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
C59A C38A P2 117(2) . . ?
C54A C41A P1 107.8(18) . 4_757 ?
C54A C41A C49A 161(2) . 4_757 ?
P1 C41A C49A 53.9(10) 4_757 4_757 ?
C48A C49A P1 100.4(15) . . ?
C48A C49A C41A 150.1(18) . 4_757 ?
P1 C49A C41A 52.4(11) . 4_757 ?
C41A C54A P2 119.4(17) . . ?
C59B C38B P2 124(3) . . ?
C48B C49B P1 121(2) . . ?
C41B C54B P2 105.2(15) . . ?
O2 C1 O1 126.8(6) . . ?
O2 C1 Mo1 77.0(3) . . ?
O1 C1 Mo1 156.2(5) . . ?
F17 C23 C35 120.6(8) . . ?
F17 C23 C26 121.2(10) . . ?
C35 C23 C26 118.2(8) . . ?
C36 C25 C33 115.1(8) . . ?
C36 C25 Al1 122.0(6) . . ?
C33 C25 Al1 122.7(7) . . ?
F11 C26 C23 116.5(7) . . ?
F11 C26 C31 119.0(8) . . ?
C23 C26 C31 124.4(10) . . ?
F20 C27 C35 119.6(8) . . ?
F20 C27 C37 122.3(7) . . ?
C35 C27 C37 118.1(9) . . ?
C39 C28 C40 114.7(8) . . ?
C39 C28 Al1 123.2(7) . . ?
C40 C28 Al1 122.0(7) . . ?
F14 C29 C42 122.7(9) . . ?
F14 C29 C39 119.4(10) . . ?
C42 C29 C39 117.9(9) . . ?
C32 C30 C45 123.3(10) . . ?
C32 C30 F18 120.8(10) . . ?
C45 C30 F18 116.0(10) . . ?
C37 C31 C26 113.6(8) . . ?
C37 C31 Al1 123.4(5) . . ?
C26 C31 Al1 123.0(7) . . ?
F16 C32 C30 120.8(10) . . ?
F16 C32 C36 122.6(9) . . ?
C30 C32 C36 116.5(10) . . ?
F8 C33 C25 120.7(8) . . ?
F8 C33 C45 117.0(8) . . ?
C25 C33 C45 122.3(9) . . ?
C42 C34 F24 119.0(10) . . ?
C42 C34 C40 120.2(11) . . ?
F24 C34 C40 120.7(11) . . ?
F10 C35 C23 119.2(8) . . ?
F10 C35 C27 120.3(10) . . ?
C23 C35 C27 120.5(8) . . ?
F9 C36 C25 120.2(8) . . ?
F9 C36 C32 114.5(8) . . ?
C25 C36 C32 125.3(9) . . ?
C31 C37 F5 118.7(6) . . ?
C31 C37 C27 125.2(7) . . ?
F5 C37 C27 116.1(8) . . ?
C28 C39 F13 119.7(8) . . ?
C28 C39 C29 123.4(10) . . ?
F13 C39 C29 116.9(8) . . ?
F21 C40 C34 117.5(10) . . ?
F21 C40 C28 119.8(8) . . ?
C34 C40 C28 122.6(11) . . ?
C34 C42 C29 121.1(10) . . ?
C34 C42 F15 120.7(11) . . ?
C29 C42 F15 118.1(10) . . ?
C44 C43 P1 120.3(7) . . ?
C30 C45 F12 125.3(9) . . ?
C30 C45 C33 117.6(8) . . ?
F12 C45 C33 117.0(10) . . ?
C51B C62 P2 132.5(15) . . ?
C51A C62 P2 106.9(11) . . ?
O1 Al1 C31 104.9(3) . . ?
O1 Al1 C28 108.8(3) . . ?
C31 Al1 C28 108.6(3) . . ?
O1 Al1 C25 103.9(2) . . ?
C31 Al1 C25 118.7(3) . . ?
C28 Al1 C25 111.3(4) . . ?
C41A P1 C49A 73.7(13) 4_757 . ?
C41A P1 C43 107.9(10) 4_757 . ?
C49A P1 C43 104.5(9) . . ?
C49B P1 C43 104.2(9) . . ?
C41A P1 C41B 19.5(10) 4_757 4_757 ?
C49A P1 C41B 91.8(10) . 4_757 ?
C43 P1 C41B 96.7(6) . 4_757 ?
C41A P1 Mo1 111.5(11) 4_757 . ?
C49A P1 Mo1 134.7(8) . . ?
C49B P1 Mo1 115.8(8) . . ?
C43 P1 Mo1 115.1(3) . . ?
C41B P1 Mo1 103.9(4) 4_757 . ?
C62 P2 C38B 108.7(11) . . ?
C62 P2 C38A 116.9(11) . . ?
C62 P2 C54A 105.6(9) . . ?
C38A P2 C54A 79.3(11) . . ?
C62 P2 C54B 88.2(9) . . ?
C38B P2 C54B 107.9(11) . . ?
C62 P2 Mo1 120.5(4) . . ?
C38B P2 Mo1 117.7(10) . . ?
C38A P2 Mo1 118.5(10) . . ?
C54A P2 Mo1 104.1(9) . . ?
C54B P2 Mo1 109.3(8) . . ?
C1 Mo1 C1 145.6(3) 4_757 . ?
C1 Mo1 O2 156.5(2) 4_757 . ?
C1 Mo1 O2 35.1(2) . . ?
C1 Mo1 O2 35.1(2) 4_757 4_757 ?
C1 Mo1 O2 156.5(2) . 4_757 ?
O2 Mo1 O2 160.7(2) . 4_757 ?
C1 Mo1 P1 78.08(19) 4_757 . ?
C1 Mo1 P1 82.50(17) . . ?
O2 Mo1 P1 79.44(13) . . ?
O2 Mo1 P1 111.97(12) 4_757 . ?
C1 Mo1 P1 82.50(16) 4_757 4_757 ?
C1 Mo1 P1 78.08(19) . 4_757 ?
O2 Mo1 P1 111.97(12) . 4_757 ?
O2 Mo1 P1 79.44(13) 4_757 4_757 ?
P1 Mo1 P1 110.60(15) . 4_757 ?
C1 Mo1 P2 88.04(16) 4_757 4_757 ?
C1 Mo1 P2 116.47(18) . 4_757 ?
O2 Mo1 P2 81.57(12) . 4_757 ?
O2 Mo1 P2 85.04(13) 4_757 4_757 ?
P1 Mo1 P2 80.36(9) . 4_757 ?
P1 Mo1 P2 163.50(8) 4_757 4_757 ?
C1 Mo1 P2 116.47(19) 4_757 . ?
C1 Mo1 P2 88.04(16) . . ?
O2 Mo1 P2 85.04(13) . . ?
O2 Mo1 P2 81.57(12) 4_757 . ?
P1 Mo1 P2 163.50(8) . . ?
P1 Mo1 P2 80.36(9) 4_757 . ?
P2 Mo1 P2 91.93(11) 4_757 . ?
C1 O1 Al1 132.5(4) . . ?
C1 O2 Mo1 67.9(3) . . ?

_refine_diff_density_max         1.670
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.093



####################################################################### 
# 
# 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_20230526LeonN
_database_code_depnum_ccdc_archive 'CCDC 2355269'
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H62 Al F15 Mo N O P4'
_chemical_formula_sum            'C54 H62 Al F15 Mo N O P4'
_chemical_formula_weight         1272.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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 0.2130 0.2450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0730 0.0530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0480 2.7340 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2960 0.4330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   24.8425(4)
_cell_length_b                   20.3105(4)
_cell_length_c                   27.5805(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.272(2)
_cell_angle_gamma                90
_cell_volume                     12783.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26928
_cell_measurement_theta_min      2.7680
_cell_measurement_theta_max      79.2510

_exptl_crystal_description       platelet
_exptl_crystal_colour            blue

_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             5207

_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.453
_exptl_absorpt_correction_T_min  0.59727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            52616
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.788
_diffrn_reflns_theta_max         65.087
_diffrn_reflns_theta_full        65.087
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10899
_reflns_number_gt                9477
_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.
 
 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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2023.3.1 (Build 396380)'
_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)+(0.0434P)²+9.2811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10899
_refine_ls_number_parameters     703
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.004
_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 0.57265(2) 0.46673(2) 0.22327(2) 0.02789(6) Uani 1 1 d . . . . .
P3 P 0.62269(2) 0.56505(3) 0.26793(2) 0.03434(12) Uani 1 1 d . . . . .
P1 P 0.65158(2) 0.39343(3) 0.23291(2) 0.03660(13) Uani 1 1 d . . . . .
F27 F 0.41529(6) 0.53777(7) 0.25878(6) 0.0463(3) Uani 1 1 d . . . . .
F62 F 0.27244(6) 0.46112(8) 0.09793(5) 0.0523(4) Uani 1 1 d . . . . .
F45 F 0.31791(8) 0.46663(9) 0.37435(7) 0.0697(5) Uani 1 1 d . . . . .
F44 F 0.31985(6) 0.49093(8) 0.28032(6) 0.0535(4) Uani 1 1 d . . . . .
F55 F 0.24408(6) 0.37590(8) 0.16345(6) 0.0523(4) Uani 1 1 d . . . . .
F57 F 0.41158(6) 0.27390(7) 0.15697(6) 0.0502(3) Uani 1 1 d . . . . .
F63 F 0.38212(7) 0.66203(7) 0.22883(7) 0.0635(4) Uani 1 1 d . . . . .
O1 O 0.45078(6) 0.39988(8) 0.22260(6) 0.0358(3) Uani 1 1 d . . . . .
F58 F 0.34301(8) 0.19558(8) 0.07926(7) 0.0623(4) Uani 1 1 d . . . . .
F46 F 0.41976(7) 0.29111(8) 0.28918(8) 0.0651(4) Uani 1 1 d . . . . .
N1 N 0.48777(7) 0.45615(10) 0.16834(7) 0.0376(4) Uani 1 1 d . . . . .
F48 F 0.36616(9) 0.35514(13) 0.42721(7) 0.0953(7) Uani 1 1 d . . . . .
F60 F 0.24123(7) 0.58466(10) 0.06820(7) 0.0710(5) Uani 1 1 d . . . . .
F61 F 0.29561(8) 0.68665(8) 0.13324(8) 0.0760(5) Uani 1 1 d . . . . .
C1 C 0.49159(8) 0.42953(11) 0.21266(8) 0.0304(4) Uani 1 1 d . . . . .
C8 C 0.53435(10) 0.46140(14) 0.33614(9) 0.0445(6) Uani 1 1 d . . . . .
H8A H 0.523487 0.508038 0.326954 0.053 Uiso 1 1 calc R U . . .
H8B H 0.500282 0.434293 0.314259 0.053 Uiso 1 1 calc R U . . .
C23 C 0.30143(9) 0.50903(13) 0.13214(9) 0.0403(5) Uani 1 1 d . . . . .
C22 C 0.34541(9) 0.49345(12) 0.18022(9) 0.0348(5) Uani 1 1 d . . . . .
C43 C 0.39458(10) 0.33671(13) 0.30957(11) 0.0463(6) Uani 1 1 d . . . . .
F56 F 0.17548(6) 0.29573(10) 0.08601(8) 0.0771(6) Uani 1 1 d . . . . .
F59 F 0.22460(8) 0.20595(10) 0.04299(7) 0.0802(6) Uani 1 1 d . . . . .
C12 C 0.69329(10) 0.59265(12) 0.26685(10) 0.0433(5) Uani 1 1 d . . . . .
H12A H 0.724218 0.562628 0.289882 0.052 Uiso 1 1 calc R U . . .
H12B H 0.690994 0.586617 0.230466 0.052 Uiso 1 1 calc R U . . .
C64 C 0.55453(12) 0.45818(16) 0.08908(10) 0.0535(7) Uani 1 1 d . . . . .
H64A H 0.551792 0.411620 0.098473 0.064 Uiso 1 1 calc R U . . .
H64B H 0.514536 0.476941 0.076376 0.064 Uiso 1 1 calc R U . . .
C53 C 0.31871(11) 0.24083(12) 0.10008(10) 0.0451(6) Uani 1 1 d . . . . .
C41 C 0.36870(12) 0.36762(18) 0.38024(11) 0.0619(8) Uani 1 1 d . . . . .
C39 C 0.34594(9) 0.43486(12) 0.30465(9) 0.0400(5) Uani 1 1 d . . . . .
C16 C 0.67395(11) 0.47235(14) 0.16041(11) 0.0482(6) Uani 1 1 d . . . . .
H16A H 0.680537 0.475244 0.127334 0.058 Uiso 1 1 calc R U . . .
H16B H 0.704130 0.499148 0.187746 0.058 Uiso 1 1 calc R U . . .
C54 C 0.35304(10) 0.28260(12) 0.13992(9) 0.0387(5) Uani 1 1 d . . . . .
C38 C 0.37104(9) 0.39216(11) 0.28054(9) 0.0354(5) Uani 1 1 d . . . . .
C52 C 0.25874(11) 0.24587(14) 0.08144(10) 0.0518(6) Uani 1 1 d . . . . .
F47 F 0.41834(10) 0.26760(12) 0.38419(10) 0.1055(8) Uani 1 1 d . . . . .
C6 C 0.61621(10) 0.35958(12) 0.34652(10) 0.0447(5) Uani 1 1 d . . . . .
H6A H 0.650539 0.343817 0.340117 0.054 Uiso 1 1 calc R U . . .
H6B H 0.628092 0.363194 0.385171 0.054 Uiso 1 1 calc R U . . .
C66 C 0.59939(12) 0.58615(15) 0.12410(11) 0.0563(7) Uani 1 1 d . . . . .
H66A H 0.625551 0.614526 0.152990 0.068 Uiso 1 1 calc R U . . .
H66B H 0.614992 0.585044 0.096169 0.068 Uiso 1 1 calc R U . . .
C37 C 0.41184(11) 0.5121(2) 0.09541(11) 0.0673(9) Uani 1 1 d . . . . .
H37 H 0.424682 0.553085 0.112731 0.081 Uiso 1 1 calc R U . . .
C9 C 0.54399(14) 0.45154(18) 0.39399(11) 0.0637(8) Uani 1 1 d . . . . .
H9A H 0.552532 0.405073 0.403499 0.096 Uiso 1 1 calc R U . . .
H9B H 0.508569 0.464552 0.399033 0.096 Uiso 1 1 calc R U . . .
H9C H 0.577051 0.478665 0.416487 0.096 Uiso 1 1 calc R U . . .
C32 C 0.43923(10) 0.45421(16) 0.11823(9) 0.0521(7) Uani 1 1 d . . . . .
C13 C 0.71357(12) 0.66305(14) 0.28362(14) 0.0617(8) Uani 1 1 d . . . . .
H13A H 0.685465 0.693995 0.259392 0.093 Uiso 1 1 calc R U . . .
H13B H 0.752208 0.669829 0.282676 0.093 Uiso 1 1 calc R U . . .
H13C H 0.716081 0.670537 0.319549 0.093 Uiso 1 1 calc R U . . .
C49 C 0.33064(9) 0.33083(11) 0.16194(9) 0.0361(5) Uani 1 1 d . . . . .
C3 C 0.64131(11) 0.56478(13) 0.33984(10) 0.0458(6) Uani 1 1 d . . . . .
H3A H 0.676181 0.592745 0.357901 0.055 Uiso 1 1 calc R U . . .
H3B H 0.608290 0.583236 0.346981 0.055 Uiso 1 1 calc R U . . .
C17 C 0.63326(11) 0.30477(12) 0.22700(11) 0.0496(6) Uani 1 1 d . . . . .
H17A H 0.663400 0.280542 0.219072 0.059 Uiso 1 1 calc R U . . .
H17B H 0.634678 0.288696 0.261372 0.059 Uiso 1 1 calc R U . . .
C19 C 0.72375(10) 0.39432(13) 0.28968(11) 0.0477(6) Uani 1 1 d . . . . .
H19A H 0.743859 0.435761 0.287871 0.057 Uiso 1 1 calc R U . . .
H19B H 0.716369 0.396099 0.322404 0.057 Uiso 1 1 calc R U . . .
C65 C 0.57460(15) 0.4594(2) 0.04322(12) 0.0806(11) Uani 1 1 d . . . . .
H65A H 0.579383 0.505149 0.034320 0.121 Uiso 1 1 calc R U . . .
H65B H 0.545169 0.437648 0.012428 0.121 Uiso 1 1 calc R U . . .
H65C H 0.612082 0.436217 0.053568 0.121 Uiso 1 1 calc R U . . .
C10 C 0.57928(10) 0.64143(12) 0.24802(11) 0.0474(6) Uani 1 1 d . . . . .
H10A H 0.598275 0.675919 0.274686 0.057 Uiso 1 1 calc R U . . .
H10B H 0.579498 0.656632 0.213994 0.057 Uiso 1 1 calc R U . . .
C36 C 0.36470(14) 0.5092(3) 0.04618(14) 0.1024(18) Uani 1 1 d . . . . .
H36 H 0.345099 0.548591 0.030101 0.123 Uiso 1 1 calc R U . . .
C51 C 0.23408(10) 0.29129(14) 0.10339(11) 0.0496(6) Uani 1 1 d . . . . .
C18 C 0.57350(13) 0.28923(14) 0.18467(12) 0.0620(7) Uani 1 1 d . . . . .
H18A H 0.543306 0.312927 0.192190 0.093 Uiso 1 1 calc R U . . .
H18B H 0.566260 0.241757 0.184259 0.093 Uiso 1 1 calc R U . . .
H18C H 0.572300 0.302941 0.150190 0.093 Uiso 1 1 calc R U . . .
C33 C 0.42149(14) 0.3950(2) 0.09291(11) 0.0738(10) Uani 1 1 d . . . . .
H33 H 0.440843 0.355304 0.108592 0.089 Uiso 1 1 calc R U . . .
C24 C 0.28429(10) 0.57239(14) 0.11533(10) 0.0484(6) Uani 1 1 d . . . . .
C26 C 0.35579(10) 0.61181(12) 0.19644(11) 0.0456(6) Uani 1 1 d . . . . .
C20 C 0.76627(13) 0.33752(18) 0.29530(15) 0.0755(10) Uani 1 1 d . . . . .
H20A H 0.750304 0.296834 0.303419 0.113 Uiso 1 1 calc R U . . .
H20B H 0.804136 0.347297 0.323917 0.113 Uiso 1 1 calc R U . . .
H20C H 0.771611 0.332045 0.262179 0.113 Uiso 1 1 calc R U . . .
C71 C 0.4559(2) 0.6144(2) 0.37380(16) 0.0971(14) Uani 1 1 d . . . . .
H71 H 0.436861 0.622074 0.336922 0.116 Uiso 1 1 calc R U . . .
C42 C 0.39435(12) 0.32317(17) 0.35826(12) 0.0623(8) Uani 1 1 d . . . . .
C11 C 0.51579(11) 0.63352(15) 0.24207(14) 0.0623(8) Uani 1 1 d . . . . .
H11A H 0.496413 0.599911 0.215351 0.094 Uiso 1 1 calc R U . . .
H11B H 0.495158 0.675557 0.231109 0.094 Uiso 1 1 calc R U . . .
H11C H 0.515077 0.620035 0.275926 0.094 Uiso 1 1 calc R U . . .
C34 C 0.37440(18) 0.3939(3) 0.04359(13) 0.114(2) Uani 1 1 d . . . . .
H34 H 0.361852 0.353191 0.025772 0.137 Uiso 1 1 calc R U . . .
C15 C 0.67744(12) 0.40116(14) 0.17831(11) 0.0523(6) Uani 1 1 d . . . . .
H15A H 0.718428 0.385520 0.190519 0.063 Uiso 1 1 calc R U . . .
H15B H 0.652939 0.373278 0.148235 0.063 Uiso 1 1 calc R U . . .
C25 C 0.31186(11) 0.62422(13) 0.14793(12) 0.0513(6) Uani 1 1 d . . . . .
C67 C 0.53864(14) 0.61619(18) 0.10171(15) 0.0816(11) Uani 1 1 d . . . . .
H67A H 0.513048 0.589782 0.071718 0.122 Uiso 1 1 calc R U . . .
H67B H 0.540870 0.661229 0.089897 0.122 Uiso 1 1 calc R U . . .
H67C H 0.522695 0.616976 0.129022 0.122 Uiso 1 1 calc R U . . .
C70 C 0.5111(2) 0.6360(2) 0.40010(16) 0.0905(11) Uani 1 1 d . . . . .
H70 H 0.530694 0.659366 0.382039 0.109 Uiso 1 1 calc R U . . .
C35 C 0.34656(16) 0.4500(4) 0.02097(15) 0.129(3) Uani 1 1 d . . . . .
H35 H 0.314453 0.448531 -0.012352 0.155 Uiso 1 1 calc R U . . .
C74 C 0.71076(17) 0.5131(2) 0.51504(14) 0.119(2) Uani 1 1 d D . . . .
H74 H 0.683800 0.536505 0.525243 0.143 Uiso 1 1 calc R U . . .
C77 C 0.750000 0.5473(3) 0.500000 0.117(3) Uani 1 2 d DS T P . .
H77 H 0.750000 0.594037 0.500000 0.140 Uiso 1 2 calc R U P . .
C76 C 0.750000 0.4108(3) 0.500000 0.124(3) Uani 1 2 d DS T P . .
H76 H 0.750000 0.364062 0.499998 0.149 Uiso 1 2 calc R U P . .
P4 P 0.59536(2) 0.44172(3) 0.31679(2) 0.03351(12) Uani 1 1 d . . . . .
P2 P 0.60054(2) 0.50233(3) 0.14961(2) 0.03914(14) Uani 1 1 d . . . . .
Al1 Al 0.37533(2) 0.40390(3) 0.20976(2) 0.03197(14) Uani 1 1 d . . . . .
C50 C 0.27029(10) 0.33166(12) 0.14280(10) 0.0405(5) Uani 1 1 d . . . . .
C4 C 0.65389(10) 0.49471(13) 0.36116(9) 0.0431(5) Uani 1 1 d . . . . .
H4A H 0.654746 0.492788 0.397327 0.052 Uiso 1 1 calc R U . . .
H4B H 0.692379 0.479891 0.362410 0.052 Uiso 1 1 calc R U . . .
C7 C 0.56701(12) 0.30889(14) 0.32480(12) 0.0570(7) Uani 1 1 d . . . . .
H7A H 0.536202 0.319168 0.337403 0.086 Uiso 1 1 calc R U . . .
H7B H 0.582659 0.264849 0.336933 0.086 Uiso 1 1 calc R U . . .
H7C H 0.550622 0.310140 0.286141 0.086 Uiso 1 1 calc R U . . .
C72 C 0.4270(2) 0.5816(2) 0.3995(2) 0.1057(16) Uani 1 1 d . . . . .
H72 H 0.388101 0.566442 0.380386 0.127 Uiso 1 1 calc R U . . .
C69 C 0.5381(2) 0.6242(3) 0.45194(17) 0.1045(14) Uani 1 1 d . . . . .
H69 H 0.577311 0.638729 0.470261 0.125 Uiso 1 1 calc R U . . .
C68 C 0.5109(2) 0.5924(3) 0.47869(17) 0.1147(16) Uani 1 1 d D . . . .
H68 H 0.530895 0.584770 0.515497 0.138 Uiso 1 1 calc R U . . .
C75 C 0.71080(17) 0.4448(2) 0.51522(17) 0.121(2) Uani 1 1 d D . . . .
H75 H 0.684084 0.421405 0.525733 0.145 Uiso 1 1 calc R U . . .
C73 C 0.45363(19) 0.5706(2) 0.4525(2) 0.1089(15) Uani 1 1 d D . . . .
H73 H 0.433638 0.548764 0.470898 0.131 Uiso 1 1 calc R U . . .
C21 C 0.37134(9) 0.54752(12) 0.21057(9) 0.0382(5) Uani 1 1 d . . . . .
C40 C 0.34455(11) 0.42361(15) 0.35351(10) 0.0484(6) 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 C1 2.0609(19) . ?
Mo1 N1 2.0649(17) . ?
Mo1 P1 2.3915(6) . ?
Mo1 P3 2.4166(6) . ?
Mo1 P4 2.4657(5) . ?
Mo1 P2 2.4983(6) . ?
P3 C10 1.845(2) . ?
P3 C3 1.850(2) . ?
P3 C12 1.853(2) . ?
P1 C17 1.849(3) . ?
P1 C19 1.857(2) . ?
P1 C15 1.863(3) . ?
F27 C21 1.361(3) . ?
F62 C23 1.349(3) . ?
F45 C40 1.353(3) . ?
F44 C39 1.350(3) . ?
F55 C50 1.360(3) . ?
F57 C54 1.352(3) . ?
F63 C26 1.343(3) . ?
O1 C1 1.298(2) . ?
O1 Al1 1.7666(14) . ?
F58 C53 1.346(3) . ?
F46 C43 1.358(3) . ?
N1 C1 1.305(3) . ?
N1 C32 1.431(3) . ?
F48 C41 1.346(3) . ?
F60 C24 1.341(3) . ?
F61 C25 1.344(3) . ?
C8 C9 1.530(3) . ?
C8 P4 1.839(2) . ?
C23 C24 1.377(4) . ?
C23 C22 1.381(3) . ?
C22 C21 1.377(3) . ?
C22 Al1 2.011(2) . ?
C43 C38 1.372(3) . ?
C43 C42 1.373(4) . ?
F56 C51 1.344(3) . ?
F59 C52 1.338(3) . ?
C12 C13 1.526(4) . ?
C64 C65 1.532(4) . ?
C64 P2 1.841(3) . ?
C53 C52 1.375(4) . ?
C53 C54 1.383(3) . ?
C41 C40 1.359(4) . ?
C41 C42 1.376(5) . ?
C39 C40 1.381(3) . ?
C39 C38 1.382(3) . ?
C16 C15 1.519(4) . ?
C16 P2 1.832(2) . ?
C54 C49 1.380(3) . ?
C38 Al1 2.011(2) . ?
C52 C51 1.373(4) . ?
F47 C42 1.343(4) . ?
C6 C7 1.528(4) . ?
C6 P4 1.841(2) . ?
C66 C67 1.515(4) . ?
C66 P2 1.838(3) . ?
C37 C32 1.380(5) . ?
C37 C36 1.401(5) . ?
C32 C33 1.374(5) . ?
C49 C50 1.379(3) . ?
C49 Al1 2.004(2) . ?
C3 C4 1.524(4) . ?
C17 C18 1.516(4) . ?
C19 C20 1.530(4) . ?
C10 C11 1.528(3) . ?
C36 C35 1.373(8) . ?
C51 C50 1.375(3) . ?
C33 C34 1.401(5) . ?
C24 C25 1.378(4) . ?
C26 C21 1.374(3) . ?
C26 C25 1.375(4) . ?
C71 C70 1.346(6) . ?
C71 C72 1.366(7) . ?
C34 C35 1.351(8) . ?
C70 C69 1.339(6) . ?
C74 C75 1.3868(10) . ?
C74 C77 1.3871(10) . ?
C76 C75 1.3871(10) 2_656 ?
C76 C75 1.3871(10) . ?
P4 C4 1.834(2) . ?
C72 C73 1.363(7) . ?
C69 C68 1.346(6) . ?
C68 C73 1.3890(10) . ?

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
C1 Mo1 N1 36.89(8) . . ?
C1 Mo1 P1 119.99(6) . . ?
N1 Mo1 P1 124.85(6) . . ?
C1 Mo1 P3 130.72(6) . . ?
N1 Mo1 P3 129.09(6) . . ?
P1 Mo1 P3 102.930(19) . . ?
C1 Mo1 P4 83.09(6) . . ?
N1 Mo1 P4 119.42(5) . . ?
P1 Mo1 P4 85.22(2) . . ?
P3 Mo1 P4 77.18(2) . . ?
C1 Mo1 P2 124.06(6) . . ?
N1 Mo1 P2 87.96(5) . . ?
P1 Mo1 P2 78.00(2) . . ?
P3 Mo1 P2 85.60(2) . . ?
P4 Mo1 P2 152.615(19) . . ?
C10 P3 C3 101.00(12) . . ?
C10 P3 C12 100.75(11) . . ?
C3 P3 C12 100.41(12) . . ?
C10 P3 Mo1 114.88(8) . . ?
C3 P3 Mo1 113.85(8) . . ?
C12 P3 Mo1 122.78(8) . . ?
C17 P1 C19 101.88(12) . . ?
C17 P1 C15 99.34(13) . . ?
C19 P1 C15 98.88(12) . . ?
C17 P1 Mo1 115.73(8) . . ?
C19 P1 Mo1 124.32(8) . . ?
C15 P1 Mo1 112.78(9) . . ?
C1 O1 Al1 142.32(15) . . ?
C1 N1 C32 127.93(18) . . ?
C1 N1 Mo1 71.39(11) . . ?
C32 N1 Mo1 159.68(15) . . ?
O1 C1 N1 128.03(18) . . ?
O1 C1 Mo1 160.23(16) . . ?
N1 C1 Mo1 71.72(11) . . ?
C9 C8 P4 117.83(18) . . ?
F62 C23 C24 115.5(2) . . ?
F62 C23 C22 120.5(2) . . ?
C24 C23 C22 124.0(2) . . ?
C21 C22 C23 113.8(2) . . ?
C21 C22 Al1 117.76(16) . . ?
C23 C22 Al1 128.45(18) . . ?
F46 C43 C38 118.6(2) . . ?
F46 C43 C42 116.7(2) . . ?
C38 C43 C42 124.7(3) . . ?
C13 C12 P3 118.69(18) . . ?
C65 C64 P2 116.9(2) . . ?
F58 C53 C52 119.6(2) . . ?
F58 C53 C54 121.2(2) . . ?
C52 C53 C54 119.2(2) . . ?
F48 C41 C40 120.1(3) . . ?
F48 C41 C42 120.4(3) . . ?
C40 C41 C42 119.5(2) . . ?
F44 C39 C40 115.6(2) . . ?
F44 C39 C38 120.6(2) . . ?
C40 C39 C38 123.8(2) . . ?
C15 C16 P2 107.12(16) . . ?
F57 C54 C49 120.3(2) . . ?
F57 C54 C53 115.9(2) . . ?
C49 C54 C53 123.8(2) . . ?
C43 C38 C39 113.8(2) . . ?
C43 C38 Al1 119.35(18) . . ?
C39 C38 Al1 126.84(18) . . ?
F59 C52 C51 120.2(2) . . ?
F59 C52 C53 120.4(2) . . ?
C51 C52 C53 119.4(2) . . ?
C7 C6 P4 113.29(18) . . ?
C67 C66 P2 113.0(2) . . ?
C32 C37 C36 118.7(4) . . ?
C33 C32 C37 120.9(3) . . ?
C33 C32 N1 119.6(3) . . ?
C37 C32 N1 119.5(3) . . ?
C50 C49 C54 114.0(2) . . ?
C50 C49 Al1 118.60(17) . . ?
C54 C49 Al1 126.89(16) . . ?
C4 C3 P3 110.04(16) . . ?
C18 C17 P1 113.76(19) . . ?
C20 C19 P1 118.4(2) . . ?
C11 C10 P3 113.63(19) . . ?
C35 C36 C37 120.6(5) . . ?
F56 C51 C52 119.8(2) . . ?
F56 C51 C50 121.3(2) . . ?
C52 C51 C50 118.9(2) . . ?
C32 C33 C34 118.9(4) . . ?
F60 C24 C23 121.5(3) . . ?
F60 C24 C25 119.4(2) . . ?
C23 C24 C25 119.1(2) . . ?
F63 C26 C21 121.6(2) . . ?
F63 C26 C25 119.9(2) . . ?
C21 C26 C25 118.5(2) . . ?
C70 C71 C72 120.8(4) . . ?
F47 C42 C43 121.1(3) . . ?
F47 C42 C41 120.1(3) . . ?
C43 C42 C41 118.8(3) . . ?
C35 C34 C33 121.0(5) . . ?
C16 C15 P1 110.44(17) . . ?
F61 C25 C26 119.7(3) . . ?
F61 C25 C24 120.8(2) . . ?
C26 C25 C24 119.6(2) . . ?
C69 C70 C71 119.4(4) . . ?
C34 C35 C36 119.9(3) . . ?
C75 C74 C77 120.1(5) . . ?
C74 C77 C74 120.0(6) . 2_656 ?
C75 C76 C75 120.3(6) 2_656 . ?
C4 P4 C8 101.88(12) . . ?
C4 P4 C6 103.02(11) . . ?
C8 P4 C6 100.77(12) . . ?
C4 P4 Mo1 111.75(8) . . ?
C8 P4 Mo1 112.62(8) . . ?
C6 P4 Mo1 124.10(8) . . ?
C16 P2 C66 103.52(12) . . ?
C16 P2 C64 101.95(13) . . ?
C66 P2 C64 101.18(14) . . ?
C16 P2 Mo1 110.47(9) . . ?
C66 P2 Mo1 127.73(10) . . ?
C64 P2 Mo1 108.92(8) . . ?
O1 Al1 C49 111.45(8) . . ?
O1 Al1 C38 105.00(8) . . ?
C49 Al1 C38 108.84(9) . . ?
O1 Al1 C22 108.42(8) . . ?
C49 Al1 C22 112.52(10) . . ?
C38 Al1 C22 110.35(9) . . ?
F55 C50 C51 116.9(2) . . ?
F55 C50 C49 118.4(2) . . ?
C51 C50 C49 124.6(2) . . ?
C3 C4 P4 107.62(16) . . ?
C73 C72 C71 120.2(4) . . ?
C70 C69 C68 121.5(4) . . ?
C69 C68 C73 120.0(4) . . ?
C74 C75 C76 119.7(5) . . ?
C72 C73 C68 118.1(4) . . ?
F27 C21 C26 116.3(2) . . ?
F27 C21 C22 118.7(2) . . ?
C26 C21 C22 125.0(2) . . ?
F45 C40 C41 119.7(2) . . ?
F45 C40 C39 120.8(3) . . ?
C41 C40 C39 119.5(3) . . ?

_refine_diff_density_max         0.521
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.049




