# Electronic Supplementary Material (ESI) for Chemical Science.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Leon150223
_database_code_depnum_ccdc_archive 'CCDC 2346952'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;


_cell_length_a                   12.1087(5)
_cell_length_b                   16.7894(6)
_cell_length_c                   23.7857(7)
_cell_angle_alpha                87.462(3)
_cell_angle_beta                 85.545(4)
_cell_angle_gamma                73.630(4)
_cell_volume                     4624.3(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.2130 0.2455 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
W -5.4734 5.5774 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C78 H98 Al2 F29 N7 P8 W2 
# Dc =      1.69 Fooo =   2340.00 Mu =     69.55 M =   2354.08
# Found Formula = C76 H96 Al2 F30 N8 P8 W2 
# Dc =      1.70 FOOO =   2344.00 Mu =     69.76 M =   2361.05

_chemical_formula_sum            'C38 H48 Al F15 N4 P4 W'
_chemical_formula_moiety         'C38 H48 Al F15 N4 P4 W'
_chemical_compound_source        .
_chemical_formula_weight         1180.51


_cell_measurement_reflns_used    15358
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      79.81
_cell_measurement_temperature    100

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.110

_exptl_crystal_density_diffrn    1.696

_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2344
_exptl_absorpt_coefficient_mu    6.976

# Sheldrick geometric approximatio 0.57 0.87 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)
;
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.87

_diffrn_measurement_method       'φ & ω scans'


_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
# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_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    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            15661
_diffrn_reflns_av_unetI/netI     0.096
_reflns_number_total             15661
_diffrn_reflns_av_R_equivalents  0.000
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 15661 
# Theoretical number of reflections is about 31541 

_diffrn_reflns_theta_full        74.3338
_diffrn_measured_fraction_theta_full 0.9858

_diffrn_reflns_theta_min         2.744
_diffrn_reflns_theta_max         65.089
_diffrn_measured_fraction_theta_max 0.994




_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -19
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              27



_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -3.50
_refine_diff_density_max         4.33


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 

_refine_ls_number_restraints     7
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         9354

_refine_ls_R_factor_all          0.0753
_refine_ls_wR_factor_ref         0.1837
_refine_ls_wR_factor_all         0.1837
_refine_ls_goodness_of_fit_ref   1.0231
_refine_ls_shift/su_max          0.0003790
_refine_ls_shift/su_mean         0.0000105




# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10794
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_gt          0.1977


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
W1 W 0.73594(6) 0.20543(4) 0.89511(3) 0.0320 1.0000 Uani . . . . . .
W2 W -0.20265(7) 0.29299(4) 0.39841(3) 0.0375 1.0000 Uani . . . . . .
P3 P 0.7280(4) 0.0687(2) 0.86539(17) 0.0365 1.0000 Uani . . . . . .
P15 P 0.7561(4) 0.3380(2) 0.92681(17) 0.0363 1.0000 Uani . . . . . .
P27 P -0.2295(4) 0.1616(3) 0.44070(18) 0.0404 1.0000 Uani . . . . . .
P39 P -0.1991(4) 0.3688(3) 0.48452(19) 0.0481 1.0000 Uani . . . . . .
P30 P -0.2023(4) 0.2150(3) 0.31333(19) 0.0470 1.0000 Uani . . . . . .
P6 P 0.7030(4) 0.1404(2) 0.98743(17) 0.0363 1.0000 Uani . . . . . .
P42 P -0.1855(4) 0.4257(3) 0.3570(2) 0.0480 1.0000 Uani . . . . . .
P18 P 0.7640(4) 0.2747(2) 0.80325(17) 0.0357 1.0000 Uani . . . . . .
Al1 Al 0.3185(4) 0.3037(3) 0.89563(19) 0.0345 1.0000 Uani . . . . . .
Al2 Al 0.2151(5) 0.2068(3) 0.3976(2) 0.0437 1.0000 Uani . . . . . .
F62 F 0.4130(8) 0.4703(5) 0.8637(4) 0.0458 1.0000 Uani . . . . . .
F70 F 0.3600(8) 0.3964(5) 0.9933(4) 0.0438 1.0000 Uani . . . . . .
F84 F 0.4718(8) 0.1250(6) 0.3795(4) 0.0498 1.0000 Uani . . . . . .
F95 F 0.3722(8) 0.1109(5) 0.9048(4) 0.0465 1.0000 Uani . . . . . .
F83 F 0.1334(8) 0.0415(6) 0.3670(5) 0.0578 1.0000 Uani . . . . . .
F59 F 0.2901(9) 0.6295(6) 0.8480(4) 0.0523 1.0000 Uani . . . . . .
F61 F 0.0676(8) 0.3893(5) 0.8835(4) 0.0439 1.0000 Uani . . . . . .
F94 F 0.1824(9) 0.3247(6) 0.7806(4) 0.0517 1.0000 Uani . . . . . .
F85 F 0.2618(9) -0.1099(6) 0.3365(4) 0.0525 1.0000 Uani . . . . . .
F106 F 0.1500(9) 0.1174(6) 0.5039(4) 0.0506 1.0000 Uani . . . . . .
F63 F -0.0543(8) 0.5487(6) 0.8685(4) 0.0524 1.0000 Uani . . . . . .
F72 F 0.1970(9) 0.2818(6) 1.1510(4) 0.0491 1.0000 Uani . . . . . .
F73 F 0.3123(8) 0.3905(6) 1.1055(4) 0.0467 1.0000 Uani . . . . . .
F118 F 0.3504(9) 0.1901(5) 0.2733(4) 0.0520 1.0000 Uani . . . . . .
F71 F 0.1644(8) 0.1925(5) 0.9719(4) 0.0435 1.0000 Uani . . . . . .
F60 F 0.0552(9) 0.6703(6) 0.8562(4) 0.0570 1.0000 Uani . . . . . .
F114 F 0.4146(9) 0.3029(6) 0.2050(4) 0.0553 1.0000 Uani . . . . . .
F74 F 0.1212(8) 0.1866(6) 1.0835(4) 0.0504 1.0000 Uani . . . . . .
F117 F 0.1666(9) 0.3990(5) 0.4024(4) 0.0527 1.0000 Uani . . . . . .
F103 F 0.1711(10) 0.1317(6) 0.6139(4) 0.0591 1.0000 Uani . . . . . .
F104 F 0.2858(10) 0.2379(7) 0.6487(4) 0.0608 1.0000 Uani . . . . . .
F92 F 0.3143(9) -0.0015(6) 0.8448(4) 0.0579 1.0000 Uani . . . . . .
F105 F 0.3605(9) 0.3134(6) 0.4601(5) 0.0584 1.0000 Uani . . . . . .
F107 F 0.3814(10) 0.3264(7) 0.5706(5) 0.0643 1.0000 Uani . . . . . .
F81 F 0.5997(9) -0.0292(6) 0.3496(5) 0.0650 1.0000 Uani . . . . . .
F116 F 0.3583(10) 0.4636(6) 0.2345(5) 0.0635 1.0000 Uani . . . . . .
F96 F 0.1203(9) 0.2129(7) 0.7235(4) 0.0571 1.0000 Uani . . . . . .
F93 F 0.1869(9) 0.0497(6) 0.7533(4) 0.0604 1.0000 Uani . . . . . .
F82 F 0.4943(9) -0.1457(6) 0.3274(5) 0.0660 1.0000 Uani . . . . . .
F115 F 0.2332(10) 0.5123(6) 0.3337(5) 0.0647 1.0000 Uani . . . . . .
N5 N -0.0437(14) 0.2520(8) 0.3984(6) 0.0457 1.0000 Uani . U . . . .
N3 N 0.9176(13) 0.1566(8) 0.8943(5) 0.0395 1.0000 Uani . . . . . .
N1 N 0.5774(13) 0.2492(8) 0.8920(5) 0.0357 1.0000 Uani . . . . . .
N2 N 0.4756(12) 0.2796(8) 0.8912(5) 0.0380 1.0000 Uani . . . . . .
N6 N 0.0605(16) 0.2256(9) 0.3982(6) 0.0569 1.0000 Uani . U . . . .
N7 N -0.3824(17) 0.3432(9) 0.3953(6) 0.0558 1.0000 Uani . . . . . .
N4 N 1.0109(13) 0.1322(9) 0.8931(6) 0.0476 1.0000 Uani . . . . . .
C80 C 0.4157(15) 0.0681(10) 0.3705(7) 0.0428 1.0000 Uani . . . . . .
C57 C 0.2446(13) 0.4227(10) 0.8745(6) 0.0345 1.0000 Uani . . . . . .
C113 C 0.3189(15) 0.2711(10) 0.2911(7) 0.0429 1.0000 Uani . . . . . .
C78 C 0.2471(16) 0.0293(9) 0.3642(7) 0.0424 1.0000 Uani . . . . . .
C77 C 0.3109(16) -0.0489(11) 0.3473(7) 0.0468 1.0000 Uani . . . . . .
C112 C 0.2589(16) 0.2884(10) 0.3417(8) 0.0482 1.0000 Uani . . . . . .
C65 C 0.2654(13) 0.2944(9) 0.9771(6) 0.0304 1.0000 Uani . . . . . .
C54 C 0.1173(16) 0.5904(10) 0.8604(7) 0.0474 1.0000 Uani . . . . . .
C37 C -0.3653(16) 0.1654(11) 0.4829(8) 0.0506 1.0000 Uani . . . . . .
H371 H -0.3667 0.1945 0.5179 0.0576 1.0000 Uiso . . . . . .
H372 H -0.4302 0.1979 0.4612 0.0576 1.0000 Uiso . . . . . .
C64 C 0.2992(13) 0.3425(9) 1.0144(7) 0.0358 1.0000 Uani . . . . . .
C66 C 0.2053(15) 0.2429(10) 1.0022(7) 0.0424 1.0000 Uani . . . . . .
C13 C 0.6306(15) 0.0644(11) 0.8104(7) 0.0462 1.0000 Uani . . . . . .
H131 H 0.5553 0.1039 0.8203 0.0555 1.0000 Uiso . . . . . .
H132 H 0.6625 0.0849 0.7747 0.0555 1.0000 Uiso . . . . . .
C108 C 0.3553(16) 0.3248(11) 0.2537(7) 0.0491 1.0000 Uani . . . . . .
C79 C 0.2971(15) 0.0906(10) 0.3744(7) 0.0439 1.0000 Uani . . . . . .
C17 C 0.8357(16) 0.3557(10) 0.8155(7) 0.0450 1.0000 Uani . . . . . .
H171 H 0.9186 0.3295 0.8216 0.0536 1.0000 Uiso . . . . . .
H172 H 0.8331 0.3925 0.7809 0.0536 1.0000 Uiso . . . . . .
C4 C 0.6779(15) 0.0120(9) 0.9258(7) 0.0399 1.0000 Uani . . . . . .
H41 H 0.5915 0.0311 0.9316 0.0480 1.0000 Uiso . . . . . .
H42 H 0.6998 -0.0482 0.9193 0.0480 1.0000 Uiso . . . . . .
C55 C 0.0620(14) 0.5293(10) 0.8673(7) 0.0428 1.0000 Uani . . . . . .
C58 C 0.2968(14) 0.4875(10) 0.8650(7) 0.0388 1.0000 Uani . . . . . .
C90 C 0.2781(13) 0.2233(9) 0.8472(6) 0.0335 1.0000 Uani . . . . . .
C9 C 0.5512(15) 0.1725(9) 1.0128(7) 0.0387 1.0000 Uani . . . . . .
H91 H 0.5250 0.2335 1.0130 0.0463 1.0000 Uiso . . . . . .
H92 H 0.5059 0.1545 0.9849 0.0463 1.0000 Uiso . . . . . .
C21 C 0.8459(15) 0.2217(10) 0.7435(6) 0.0394 1.0000 Uani . . . . . .
H211 H 0.9233 0.1914 0.7548 0.0476 1.0000 Uiso . . . . . .
H212 H 0.8083 0.1794 0.7327 0.0476 1.0000 Uiso . . . . . .
N8 N -0.4784(16) 0.3752(12) 0.3938(8) 0.0765 1.0000 Uani . . . . . .
C19 C 0.6286(14) 0.3364(9) 0.7734(7) 0.0381 1.0000 Uani . . . . . .
H191 H 0.5780 0.3706 0.8036 0.0481 1.0000 Uiso . . . . . .
H192 H 0.6469 0.3756 0.7440 0.0481 1.0000 Uiso . . . . . .
C11 C 0.8609(17) -0.0089(11) 0.8454(8) 0.0512 1.0000 Uani . . . . . .
H113 H 0.9135 -0.0171 0.8769 0.0575 1.0000 Uiso . . . . . .
H114 H 0.8445 -0.0629 0.8411 0.0575 1.0000 Uiso . . . . . .
C8 C 0.9074(17) 0.1139(11) 1.0428(8) 0.0550 1.0000 Uani . . . . . .
H81 H 0.9335 0.1410 1.0093 0.0792 1.0000 Uiso . . . . . .
H82 H 0.9317 0.0535 1.0382 0.0792 1.0000 Uiso . . . . . .
H83 H 0.9403 0.1276 1.0761 0.0792 1.0000 Uiso . . . . . .
C41 C -0.1581(16) 0.4888(11) 0.4118(10) 0.0601 1.0000 Uani . . . . . .
H411 H -0.0740 0.4721 0.4169 0.0751 1.0000 Uiso . . . . . .
H412 H -0.1801 0.5476 0.3987 0.0751 1.0000 Uiso . . . . . .
C111 C 0.2312(16) 0.3737(10) 0.3542(7) 0.0462 1.0000 Uani . . . . . .
C102 C 0.2077(15) 0.1715(10) 0.5194(8) 0.0480 1.0000 Uani . . . . . .
C56 C 0.1270(14) 0.4474(10) 0.8744(7) 0.0398 1.0000 Uani . . . . . .
C76 C 0.4326(16) -0.0681(9) 0.3436(8) 0.0479 1.0000 Uani . . . . . .
C12 C 0.9277(15) 0.0102(10) 0.7913(8) 0.0489 1.0000 Uani . . . . . .
H121 H 0.8811 0.0098 0.7594 0.0823 1.0000 Uiso . . . . . .
H122 H 1.0013 -0.0317 0.7868 0.0823 1.0000 Uiso . . . . . .
H123 H 0.9386 0.0652 0.7943 0.0823 1.0000 Uiso . . . . . .
C25 C 0.8772(13) 0.3351(10) 0.9705(7) 0.0394 1.0000 Uani . . . . . .
H251 H 0.8719 0.3015 1.0044 0.0542 1.0000 Uiso . . . . . .
H252 H 0.9511 0.3051 0.9481 0.0542 1.0000 Uiso . . . . . .
C67 C 0.1802(14) 0.2390(9) 1.0604(8) 0.0396 1.0000 Uani . . . . . .
C5 C 0.7280(15) 0.0267(9) 0.9803(7) 0.0451 1.0000 Uani . . . . . .
H51 H 0.8116 -0.0013 0.9784 0.0555 1.0000 Uiso . . . . . .
H52 H 0.6908 0.0044 1.0133 0.0555 1.0000 Uiso . . . . . .
C68 C 0.2182(14) 0.2867(10) 1.0942(7) 0.0403 1.0000 Uani . . . . . .
C101 C 0.2527(15) 0.2177(10) 0.4772(7) 0.0436 1.0000 Uani . . . . . .
C89 C 0.2163(14) 0.2434(10) 0.7986(6) 0.0385 1.0000 Uani . . . . . .
C53 C 0.2356(15) 0.5695(10) 0.8575(6) 0.0407 1.0000 Uani . . . . . .
C16 C 0.7763(14) 0.4065(9) 0.8660(7) 0.0405 1.0000 Uani . . . . . .
H161 H 0.7006 0.4431 0.8557 0.0503 1.0000 Uiso . . . . . .
H162 H 0.8235 0.4427 0.8764 0.0503 1.0000 Uiso . . . . . .
C100 C 0.3113(17) 0.2687(11) 0.4989(8) 0.0537 1.0000 Uani . . . . . .
C45 C -0.0703(15) 0.4226(11) 0.3037(8) 0.0503 1.0000 Uani . . . . . .
H451 H 0.0001 0.3830 0.3164 0.0694 1.0000 Uiso . . . . . .
H452 H -0.0903 0.4011 0.2689 0.0694 1.0000 Uiso . . . . . .
C28 C -0.2293(16) 0.0879(9) 0.3836(7) 0.0439 1.0000 Uani . . . . . .
H281 H -0.1978 0.0296 0.3979 0.0596 1.0000 Uiso . . . . . .
H282 H -0.3076 0.0950 0.3727 0.0596 1.0000 Uiso . . . . . .
C110 C 0.2632(17) 0.4307(10) 0.3196(8) 0.0510 1.0000 Uani . . . . . .
C36 C -0.1153(19) 0.1309(13) 0.5425(8) 0.0628 1.0000 Uani . . . . . .
H361 H -0.0867 0.1792 0.5393 0.1049 1.0000 Uiso . . . . . .
H362 H -0.0664 0.0873 0.5657 0.1049 1.0000 Uiso . . . . . .
H363 H -0.1948 0.1458 0.5601 0.1049 1.0000 Uiso . . . . . .
C29 C -0.1525(16) 0.1033(9) 0.3324(7) 0.0454 1.0000 Uani . . . . . .
H291 H -0.1582 0.0695 0.3009 0.0618 1.0000 Uiso . . . . . .
H292 H -0.0705 0.0885 0.3422 0.0618 1.0000 Uiso . . . . . .
C35 C -0.1162(15) 0.0968(10) 0.4837(7) 0.0462 1.0000 Uani . . . . . .
H351 H -0.1265 0.0406 0.4878 0.0541 1.0000 Uiso . . . . . .
H352 H -0.0402 0.0923 0.4635 0.0541 1.0000 Uiso . . . . . .
C91 C 0.3104(13) 0.1400(10) 0.8580(6) 0.0397 1.0000 Uani . . . . . .
C23 C 0.6344(14) 0.4077(9) 0.9657(7) 0.0410 1.0000 Uani . . . . . .
H231 H 0.6458 0.4638 0.9639 0.0501 1.0000 Uiso . . . . . .
H232 H 0.5636 0.4106 0.9469 0.0501 1.0000 Uiso . . . . . .
C99 C 0.3253(17) 0.2757(11) 0.5545(7) 0.0535 1.0000 Uani . . . . . .
C88 C 0.1832(14) 0.1895(10) 0.7673(6) 0.0393 1.0000 Uani . . . . . .
C75 C 0.4845(15) -0.0106(10) 0.3549(8) 0.0456 1.0000 Uani . . . . . .
C69 C 0.2779(15) 0.3424(9) 1.0731(7) 0.0400 1.0000 Uani . . . . . .
C20 C 0.5619(15) 0.2852(10) 0.7479(8) 0.0475 1.0000 Uani . . . . . .
H201 H 0.6081 0.2556 0.7154 0.0690 1.0000 Uiso . . . . . .
H202 H 0.4891 0.3213 0.7353 0.0690 1.0000 Uiso . . . . . .
H203 H 0.5461 0.2448 0.7761 0.0690 1.0000 Uiso . . . . . .
C98 C 0.2765(16) 0.2298(11) 0.5946(9) 0.0534 1.0000 Uani . . . . . .
C49 C -0.2839(19) 0.3687(13) 0.5514(9) 0.0687 1.0000 Uani . . . . . .
H491 H -0.2633 0.3119 0.5686 0.0820 1.0000 Uiso . . . . . .
H492 H -0.2643 0.4059 0.5779 0.0820 1.0000 Uiso . . . . . .
C97 C 0.2178(16) 0.1760(11) 0.5755(7) 0.0491 1.0000 Uani . . . . . .
C109 C 0.3267(17) 0.4087(11) 0.2684(8) 0.0528 1.0000 Uani . . . . . .
C26 C 0.8926(15) 0.4186(10) 0.9870(7) 0.0428 1.0000 Uani . . . . . .
H261 H 0.8891 0.4552 0.9535 0.0674 1.0000 Uiso . . . . . .
H262 H 0.9667 0.4094 1.0033 0.0674 1.0000 Uiso . . . . . .
H263 H 0.8297 0.4437 1.0147 0.0674 1.0000 Uiso . . . . . .
C38 C -0.3859(14) 0.0797(12) 0.4993(8) 0.0481 1.0000 Uani . . . . . .
H381 H -0.3873 0.0504 0.4643 0.0813 1.0000 Uiso . . . . . .
H382 H -0.4614 0.0892 0.5202 0.0813 1.0000 Uiso . . . . . .
H383 H -0.3253 0.0477 0.5216 0.0813 1.0000 Uiso . . . . . .
C87 C 0.2189(13) 0.1051(11) 0.7819(7) 0.0418 1.0000 Uani . . . . . .
C14 C 0.612(2) -0.0208(11) 0.8001(8) 0.0596 1.0000 Uani . . . . . .
H141 H 0.5551 -0.0146 0.7729 0.0907 1.0000 Uiso . . . . . .
H142 H 0.5876 -0.0439 0.8359 0.0907 1.0000 Uiso . . . . . .
H143 H 0.6864 -0.0589 0.7856 0.0907 1.0000 Uiso . . . . . .
C22 C 0.8632(16) 0.2726(12) 0.6893(7) 0.0550 1.0000 Uani . . . . . .
H221 H 0.9132 0.2368 0.6612 0.0784 1.0000 Uiso . . . . . .
H222 H 0.8956 0.3170 0.6985 0.0784 1.0000 Uiso . . . . . .
H223 H 0.7867 0.2980 0.6737 0.0784 1.0000 Uiso . . . . . .
C7 C 0.7773(14) 0.1431(10) 1.0511(7) 0.0413 1.0000 Uani . . . . . .
H71 H 0.7552 0.2008 1.0639 0.0486 1.0000 Uiso . . . . . .
H72 H 0.7517 0.1083 1.0804 0.0486 1.0000 Uiso . . . . . .
C34 C 0.0149(19) 0.2056(12) 0.2580(8) 0.0626 1.0000 Uani . . . . . .
H341 H 0.0563 0.2142 0.2222 0.0967 1.0000 Uiso . . . . . .
H342 H 0.0462 0.1479 0.2714 0.0967 1.0000 Uiso . . . . . .
H343 H 0.0271 0.2432 0.2861 0.0967 1.0000 Uiso . . . . . .
C86 C 0.2821(15) 0.0803(10) 0.8295(8) 0.0456 1.0000 Uani . . . . . .
C43 C -0.3116(16) 0.5005(10) 0.3295(8) 0.0521 1.0000 Uani . . . . . .
H431 H -0.3728 0.5161 0.3613 0.0653 1.0000 Uiso . . . . . .
H432 H -0.2908 0.5526 0.3178 0.0653 1.0000 Uiso . . . . . .
C48 C -0.0245(19) 0.3887(15) 0.5570(11) 0.0778 1.0000 Uani . . . . . .
H481 H -0.0450 0.4481 0.5468 0.1196 1.0000 Uiso . . . . . .
H482 H 0.0580 0.3692 0.5631 0.1196 1.0000 Uiso . . . . . .
H483 H -0.0697 0.3795 0.5910 0.1196 1.0000 Uiso . . . . . .
C10 C 0.5175(16) 0.1394(12) 1.0703(8) 0.0559 1.0000 Uani . . . . . .
H101 H 0.5416 0.0796 1.0720 0.0843 1.0000 Uiso . . . . . .
H102 H 0.4321 0.1595 1.0777 0.0843 1.0000 Uiso . . . . . .
H103 H 0.5527 0.1619 1.0997 0.0843 1.0000 Uiso . . . . . .
C44 C -0.3622(17) 0.4701(12) 0.2807(9) 0.0629 1.0000 Uani . . . . . .
H441 H -0.2999 0.4509 0.2509 0.1007 1.0000 Uiso . . . . . .
H442 H -0.4231 0.5152 0.2657 0.1007 1.0000 Uiso . . . . . .
H443 H -0.3920 0.4238 0.2938 0.1007 1.0000 Uiso . . . . . .
C33 C -0.1157(15) 0.2239(11) 0.2504(7) 0.0460 1.0000 Uani . . . . . .
H331 H -0.1248 0.1843 0.2224 0.0584 1.0000 Uiso . . . . . .
H332 H -0.1427 0.2803 0.2339 0.0584 1.0000 Uiso . . . . . .
C46 C -0.0427(18) 0.5069(11) 0.2876(9) 0.0592 1.0000 Uani . . . . . .
H461 H 0.0251 0.4962 0.2599 0.0906 1.0000 Uiso . . . . . .
H462 H -0.0239 0.5305 0.3213 0.0906 1.0000 Uiso . . . . . .
H463 H -0.1081 0.5457 0.2709 0.0906 1.0000 Uiso . . . . . .
C24 C 0.6144(16) 0.3836(10) 1.0276(7) 0.0464 1.0000 Uani . . . . . .
H241 H 0.5849 0.3354 1.0310 0.0775 1.0000 Uiso . . . . . .
H242 H 0.5596 0.4306 1.0474 0.0775 1.0000 Uiso . . . . . .
H243 H 0.6885 0.3705 1.0463 0.0775 1.0000 Uiso . . . . . .
C31 C -0.3436(17) 0.2251(11) 0.2849(7) 0.0508 1.0000 Uani . . . . . .
H311 H -0.4015 0.2258 0.3171 0.0685 1.0000 Uiso . . . . . .
H312 H -0.3691 0.2800 0.2649 0.0685 1.0000 Uiso . . . . . .
C40 C -0.2245(14) 0.4785(11) 0.4663(8) 0.0504 1.0000 Uani . . . . . .
H401 H -0.3074 0.5055 0.4638 0.0630 1.0000 Uiso . . . . . .
H402 H -0.1976 0.5066 0.4971 0.0630 1.0000 Uiso . . . . . .
C47 C -0.0496(18) 0.3406(13) 0.5090(10) 0.0701 1.0000 Uani . . . . . .
H471 H -0.0285 0.2818 0.5202 0.0802 1.0000 Uiso . . . . . .
H472 H 0.0031 0.3472 0.4759 0.0802 1.0000 Uiso . . . . . .
C32 C -0.3494(19) 0.1579(13) 0.2439(10) 0.0749 1.0000 Uani . . . . . .
H321 H -0.2818 0.1480 0.2161 0.1158 1.0000 Uiso . . . . . .
H322 H -0.4196 0.1739 0.2247 0.1158 1.0000 Uiso . . . . . .
H323 H -0.3440 0.1050 0.2655 0.1158 1.0000 Uiso . . . . . .
C50 C -0.414(2) 0.3986(17) 0.5452(11) 0.0896 1.0000 Uani . . . . . .
H501 H -0.4323 0.3599 0.5184 0.1351 1.0000 Uiso . . . . . .
H502 H -0.4338 0.4537 0.5287 0.1351 1.0000 Uiso . . . . . .
H503 H -0.4550 0.3951 0.5809 0.1351 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 . P3 . 2.462(4) yes
W1 . P15 . 2.463(4) yes
W1 . P6 . 2.464(4) yes
W1 . P18 . 2.475(4) yes
W1 . N3 . 2.119(15) yes
W1 . N1 . 1.858(15) yes
W2 . P27 . 2.478(4) yes
W2 . P39 . 2.468(5) yes
W2 . P30 . 2.458(5) yes
W2 . P42 . 2.452(4) yes
W2 . N5 . 1.852(16) yes
W2 . N7 . 2.107(19) yes
P3 . C13 . 1.844(17) yes
P3 . C4 . 1.845(16) yes
P3 . C11 . 1.807(19) yes
P15 . C25 . 1.851(15) yes
P15 . C16 . 1.851(17) yes
P15 . C23 . 1.819(16) yes
P27 . C37 . 1.85(2) yes
P27 . C28 . 1.877(16) yes
P27 . C35 . 1.841(16) yes
P39 . C49 . 1.82(2) yes
P39 . C40 . 1.819(18) yes
P39 . C47 . 1.87(2) yes
P30 . C29 . 1.848(15) yes
P30 . C33 . 1.785(18) yes
P30 . C31 . 1.849(17) yes
P6 . C9 . 1.826(18) yes
P6 . C5 . 1.860(16) yes
P6 . C7 . 1.829(15) yes
P42 . C41 . 1.82(2) yes
P42 . C45 . 1.801(18) yes
P42 . C43 . 1.827(16) yes
P18 . C17 . 1.852(17) yes
P18 . C21 . 1.786(16) yes
P18 . C19 . 1.850(15) yes
Al1 . N2 . 1.826(14) yes
Al1 . C57 . 2.004(15) yes
Al1 . C65 . 2.008(15) yes
Al1 . C90 . 1.997(15) yes
Al2 . N6 . 1.807(19) yes
Al2 . C112 . 2.016(19) yes
Al2 . C79 . 2.003(18) yes
Al2 . C101 . 2.010(17) yes
F62 . C58 . 1.352(18) yes
F70 . C64 . 1.375(18) yes
F84 . C80 . 1.352(19) yes
F95 . C91 . 1.382(16) yes
F83 . C78 . 1.33(2) yes
F59 . C53 . 1.353(19) yes
F61 . C56 . 1.368(18) yes
F94 . C89 . 1.370(18) yes
F85 . C77 . 1.365(19) yes
F106 . C102 . 1.370(19) yes
F63 . C55 . 1.351(19) yes
F72 . C68 . 1.359(18) yes
F73 . C69 . 1.309(18) yes
F118 . C113 . 1.381(18) yes
F71 . C66 . 1.352(19) yes
F60 . C54 . 1.343(18) yes
F114 . C108 . 1.32(2) yes
F74 . C67 . 1.355(18) yes
F117 . C111 . 1.349(19) yes
F103 . C97 . 1.34(2) yes
F104 . C98 . 1.32(2) yes
F92 . C86 . 1.359(18) yes
F105 . C100 . 1.37(2) yes
F107 . C99 . 1.31(2) yes
F81 . C75 . 1.34(2) yes
F116 . C109 . 1.32(2) yes
F96 . C88 . 1.319(17) yes
F93 . C87 . 1.332(19) yes
F82 . C76 . 1.362(18) yes
F115 . C110 . 1.36(2) yes
N5 . N6 . 1.21(2) yes
N3 . N4 . 1.086(18) yes
N1 . N2 . 1.195(17) yes
N7 . N8 . 1.14(2) yes
C80 . C79 . 1.38(2) yes
C80 . C75 . 1.40(2) yes
C57 . C58 . 1.41(2) yes
C57 . C56 . 1.37(2) yes
C113 . C112 . 1.36(3) yes
C113 . C108 . 1.38(2) yes
C78 . C77 . 1.38(2) yes
C78 . C79 . 1.37(2) yes
C77 . C76 . 1.41(3) yes
C112 . C111 . 1.41(2) yes
C65 . C64 . 1.38(2) yes
C65 . C66 . 1.37(2) yes
C54 . C55 . 1.37(2) yes
C54 . C53 . 1.37(2) yes
C37 . H371 . 0.981 no
C37 . H372 . 0.989 no
C37 . C38 . 1.56(2) yes
C64 . C69 . 1.40(2) yes
C66 . C67 . 1.40(2) yes
C13 . H131 . 0.984 no
C13 . H132 . 0.992 no
C13 . C14 . 1.54(2) yes
C108 . C109 . 1.41(3) yes
C17 . H171 . 0.995 no
C17 . H172 . 1.003 no
C17 . C16 . 1.52(2) yes
C4 . H41 . 1.005 no
C4 . H42 . 0.985 no
C4 . C5 . 1.53(2) yes
C55 . C56 . 1.39(2) yes
C58 . C53 . 1.38(2) yes
C90 . C89 . 1.40(2) yes
C90 . C91 . 1.36(2) yes
C9 . H91 . 0.984 no
C9 . H92 . 1.000 no
C9 . C10 . 1.52(2) yes
C21 . H211 . 0.984 no
C21 . H212 . 0.997 no
C21 . C22 . 1.55(2) yes
C19 . H191 . 0.996 no
C19 . H192 . 0.993 no
C19 . C20 . 1.51(2) yes
C11 . H113 . 1.001 no
C11 . H114 . 0.993 no
C11 . C12 . 1.54(3) yes
C8 . H81 . 0.975 no
C8 . H82 . 0.983 no
C8 . H83 . 0.978 no
C8 . C7 . 1.51(3) yes
C41 . H411 . 0.993 no
C41 . H412 . 0.990 no
C41 . C40 . 1.50(3) yes
C111 . C110 . 1.36(3) yes
C102 . C101 . 1.41(2) yes
C102 . C97 . 1.36(2) yes
C76 . C75 . 1.34(2) yes
C12 . H121 . 0.981 no
C12 . H122 . 0.969 no
C12 . H123 . 0.975 no
C25 . H251 . 0.970 no
C25 . H252 . 1.018 no
C25 . C26 . 1.54(2) yes
C67 . C68 . 1.35(2) yes
C5 . H51 . 0.987 no
C5 . H52 . 0.988 no
C68 . C69 . 1.39(2) yes
C101 . C100 . 1.39(3) yes
C89 . C88 . 1.36(2) yes
C16 . H161 . 0.992 no
C16 . H162 . 0.994 no
C100 . C99 . 1.36(3) yes
C45 . H451 . 0.981 no
C45 . H452 . 0.990 no
C45 . C46 . 1.57(2) yes
C28 . H281 . 0.999 no
C28 . H282 . 0.976 no
C28 . C29 . 1.53(2) yes
C110 . C109 . 1.39(3) yes
C36 . H361 . 0.967 no
C36 . H362 . 0.981 no
C36 . H363 . 0.988 no
C36 . C35 . 1.53(3) yes
C29 . H291 . 0.980 no
C29 . H292 . 0.997 no
C35 . H351 . 0.987 no
C35 . H352 . 0.989 no
C91 . C86 . 1.37(2) yes
C23 . H231 . 0.988 no
C23 . H232 . 0.986 no
C23 . C24 . 1.53(2) yes
C99 . C98 . 1.40(3) yes
C88 . C87 . 1.40(2) yes
C20 . H201 . 0.982 no
C20 . H202 . 0.978 no
C20 . H203 . 0.980 no
C98 . C97 . 1.41(3) yes
C49 . H491 . 0.994 no
C49 . H492 . 0.993 no
C49 . C50 . 1.53(3) yes
C26 . H261 . 0.979 no
C26 . H262 . 0.976 no
C26 . H263 . 0.978 no
C38 . H381 . 0.988 no
C38 . H382 . 0.981 no
C38 . H383 . 0.961 no
C87 . C86 . 1.40(2) yes
C14 . H141 . 0.966 no
C14 . H142 . 0.980 no
C14 . H143 . 0.990 no
C22 . H221 . 0.971 no
C22 . H222 . 0.975 no
C22 . H223 . 0.997 no
C7 . H71 . 0.985 no
C7 . H72 . 0.978 no
C34 . H341 . 0.981 no
C34 . H342 . 0.982 no
C34 . H343 . 0.986 no
C34 . C33 . 1.55(3) yes
C43 . H431 . 1.005 no
C43 . H432 . 0.998 no
C43 . C44 . 1.52(3) yes
C48 . H481 . 0.981 no
C48 . H482 . 0.980 no
C48 . H483 . 0.973 no
C48 . C47 . 1.52(3) yes
C10 . H101 . 0.963 no
C10 . H102 . 0.997 no
C10 . H103 . 0.987 no
C44 . H441 . 0.988 no
C44 . H442 . 0.973 no
C44 . H443 . 0.975 no
C33 . H331 . 0.995 no
C33 . H332 . 0.985 no
C46 . H461 . 0.992 no
C46 . H462 . 0.979 no
C46 . H463 . 0.973 no
C24 . H241 . 0.970 no
C24 . H242 . 0.987 no
C24 . H243 . 0.996 no
C31 . H311 . 0.997 no
C31 . H312 . 0.996 no
C31 . C32 . 1.54(3) yes
C40 . H401 . 0.983 no
C40 . H402 . 1.011 no
C47 . H471 . 0.977 no
C47 . H472 . 0.998 no
C32 . H321 . 0.991 no
C32 . H322 . 0.962 no
C32 . H323 . 0.995 no
C50 . H501 . 1.007 no
C50 . H502 . 0.961 no
C50 . H503 . 0.956 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P3 . W1 . P15 . 176.41(14) yes
P3 . W1 . P6 . 79.59(13) yes
P15 . W1 . P6 . 99.47(14) yes
P3 . W1 . P18 . 101.60(13) yes
P15 . W1 . P18 . 79.43(13) yes
P6 . W1 . P18 . 178.18(14) yes
P3 . W1 . N3 . 87.9(4) yes
P15 . W1 . N3 . 88.7(4) yes
P6 . W1 . N3 . 93.4(4) yes
P18 . W1 . N3 . 88.0(4) yes
P3 . W1 . N1 . 91.7(4) yes
P15 . W1 . N1 . 91.7(4) yes
P6 . W1 . N1 . 89.2(4) yes
P18 . W1 . N1 . 89.4(4) yes
N3 . W1 . N1 . 177.2(5) yes
P27 . W2 . P39 . 100.31(15) yes
P27 . W2 . P30 . 79.01(15) yes
P39 . W2 . P30 . 178.68(15) yes
P27 . W2 . P42 . 177.44(16) yes
P39 . W2 . P42 . 79.51(16) yes
P30 . W2 . P42 . 101.22(16) yes
P27 . W2 . N5 . 91.5(4) yes
P39 . W2 . N5 . 88.4(4) yes
P30 . W2 . N5 . 90.5(4) yes
P42 . W2 . N5 . 91.1(4) yes
P27 . W2 . N7 . 90.8(4) yes
P39 . W2 . N7 . 92.4(4) yes
P30 . W2 . N7 . 88.8(4) yes
P42 . W2 . N7 . 86.6(4) yes
N5 . W2 . N7 . 177.4(6) yes
W1 . P3 . C13 . 118.7(6) yes
W1 . P3 . C4 . 110.0(5) yes
C13 . P3 . C4 . 103.3(8) yes
W1 . P3 . C11 . 119.2(6) yes
C13 . P3 . C11 . 104.3(8) yes
C4 . P3 . C11 . 98.4(8) yes
W1 . P15 . C25 . 118.2(5) yes
W1 . P15 . C16 . 111.1(5) yes
C25 . P15 . C16 . 103.8(8) yes
W1 . P15 . C23 . 118.9(6) yes
C25 . P15 . C23 . 102.3(7) yes
C16 . P15 . C23 . 100.2(8) yes
W2 . P27 . C37 . 118.3(5) yes
W2 . P27 . C28 . 110.0(5) yes
C37 . P27 . C28 . 102.6(8) yes
W2 . P27 . C35 . 118.3(6) yes
C37 . P27 . C35 . 104.3(8) yes
C28 . P27 . C35 . 100.9(8) yes
W2 . P39 . C49 . 128.1(8) yes
W2 . P39 . C40 . 108.8(7) yes
C49 . P39 . C40 . 103.6(9) yes
W2 . P39 . C47 . 110.2(8) yes
C49 . P39 . C47 . 101.0(10) yes
C40 . P39 . C47 . 102.2(9) yes
W2 . P30 . C29 . 107.4(5) yes
W2 . P30 . C33 . 122.5(6) yes
C29 . P30 . C33 . 103.4(9) yes
W2 . P30 . C31 . 117.0(6) yes
C29 . P30 . C31 . 102.9(8) yes
C33 . P30 . C31 . 101.4(8) yes
W1 . P6 . C9 . 111.8(5) yes
W1 . P6 . C5 . 110.3(6) yes
C9 . P6 . C5 . 101.4(8) yes
W1 . P6 . C7 . 126.4(6) yes
C9 . P6 . C7 . 102.8(7) yes
C5 . P6 . C7 . 101.1(7) yes
W2 . P42 . C41 . 109.5(7) yes
W2 . P42 . C45 . 117.6(6) yes
C41 . P42 . C45 . 103.9(10) yes
W2 . P42 . C43 . 119.9(7) yes
C41 . P42 . C43 . 98.5(8) yes
C45 . P42 . C43 . 104.8(8) yes
W1 . P18 . C17 . 107.8(6) yes
W1 . P18 . C21 . 123.7(5) yes
C17 . P18 . C21 . 103.5(8) yes
W1 . P18 . C19 . 114.3(5) yes
C17 . P18 . C19 . 102.0(7) yes
C21 . P18 . C19 . 103.1(7) yes
N2 . Al1 . C57 . 111.7(7) yes
N2 . Al1 . C65 . 107.7(6) yes
C57 . Al1 . C65 . 103.9(6) yes
N2 . Al1 . C90 . 107.1(6) yes
C57 . Al1 . C90 . 113.4(6) yes
C65 . Al1 . C90 . 113.0(7) yes
N6 . Al2 . C112 . 107.2(7) yes
N6 . Al2 . C79 . 110.9(7) yes
C112 . Al2 . C79 . 109.8(8) yes
N6 . Al2 . C101 . 107.1(8) yes
C112 . Al2 . C101 . 114.5(8) yes
C79 . Al2 . C101 . 107.2(7) yes
W2 . N5 . N6 . 179.6(13) yes
W1 . N3 . N4 . 178.9(14) yes
W1 . N1 . N2 . 177.7(12) yes
N1 . N2 . Al1 . 167.5(12) yes
N5 . N6 . Al2 . 169.2(14) yes
W2 . N7 . N8 . 175.6(15) yes
F84 . C80 . C79 . 119.7(15) yes
F84 . C80 . C75 . 116.4(15) yes
C79 . C80 . C75 . 123.8(16) yes
Al1 . C57 . C58 . 128.4(12) yes
Al1 . C57 . C56 . 117.0(12) yes
C58 . C57 . C56 . 114.3(14) yes
F118 . C113 . C112 . 118.4(16) yes
F118 . C113 . C108 . 113.5(16) yes
C112 . C113 . C108 . 128.1(16) yes
F83 . C78 . C77 . 114.7(15) yes
F83 . C78 . C79 . 122.7(14) yes
C77 . C78 . C79 . 122.5(17) yes
F85 . C77 . C78 . 122.8(17) yes
F85 . C77 . C76 . 118.2(16) yes
C78 . C77 . C76 . 118.9(16) yes
C113 . C112 . Al2 . 126.9(13) yes
C113 . C112 . C111 . 112.3(16) yes
Al2 . C112 . C111 . 120.7(14) yes
Al1 . C65 . C64 . 116.6(11) yes
Al1 . C65 . C66 . 128.9(12) yes
C64 . C65 . C66 . 114.3(14) yes
F60 . C54 . C55 . 119.8(16) yes
F60 . C54 . C53 . 120.5(17) yes
C55 . C54 . C53 . 119.8(15) yes
P27 . C37 . H371 . 108.8 no
P27 . C37 . H372 . 108.2 no
H371 . C37 . H372 . 108.1 no
P27 . C37 . C38 . 115.6(13) yes
H371 . C37 . C38 . 107.6 no
H372 . C37 . C38 . 108.3 no
F70 . C64 . C65 . 118.7(14) yes
F70 . C64 . C69 . 114.9(14) yes
C65 . C64 . C69 . 126.3(15) yes
F71 . C66 . C65 . 122.0(15) yes
F71 . C66 . C67 . 114.9(15) yes
C65 . C66 . C67 . 123.1(15) yes
P3 . C13 . H131 . 107.6 no
P3 . C13 . H132 . 106.8 no
H131 . C13 . H132 . 107.6 no
P3 . C13 . C14 . 117.1(12) yes
H131 . C13 . C14 . 108.7 no
H132 . C13 . C14 . 108.7 no
C113 . C108 . F114 . 124.5(16) yes
C113 . C108 . C109 . 117.3(18) yes
F114 . C108 . C109 . 118.1(16) yes
C80 . C79 . C78 . 116.0(15) yes
C80 . C79 . Al2 . 117.3(13) yes
C78 . C79 . Al2 . 126.6(13) yes
P18 . C17 . H171 . 110.0 no
P18 . C17 . H172 . 109.3 no
H171 . C17 . H172 . 106.8 no
P18 . C17 . C16 . 110.1(12) yes
H171 . C17 . C16 . 110.3 no
H172 . C17 . C16 . 110.2 no
P3 . C4 . H41 . 110.4 no
P3 . C4 . H42 . 111.3 no
H41 . C4 . H42 . 107.3 no
P3 . C4 . C5 . 111.2(11) yes
H41 . C4 . C5 . 107.9 no
H42 . C4 . C5 . 108.7 no
F63 . C55 . C54 . 120.5(14) yes
F63 . C55 . C56 . 120.4(15) yes
C54 . C55 . C56 . 119.1(15) yes
C57 . C58 . F62 . 119.6(13) yes
C57 . C58 . C53 . 123.5(16) yes
F62 . C58 . C53 . 116.9(15) yes
Al1 . C90 . C89 . 126.0(12) yes
Al1 . C90 . C91 . 122.4(11) yes
C89 . C90 . C91 . 111.7(14) yes
P6 . C9 . H91 . 108.5 no
P6 . C9 . H92 . 107.9 no
H91 . C9 . H92 . 106.8 no
P6 . C9 . C10 . 118.0(11) yes
H91 . C9 . C10 . 108.4 no
H92 . C9 . C10 . 106.6 no
P18 . C21 . H211 . 108.7 no
P18 . C21 . H212 . 107.9 no
H211 . C21 . H212 . 107.0 no
P18 . C21 . C22 . 119.0(12) yes
H211 . C21 . C22 . 106.8 no
H212 . C21 . C22 . 106.9 no
P18 . C19 . H191 . 109.1 no
P18 . C19 . H192 . 109.1 no
H191 . C19 . H192 . 107.0 no
P18 . C19 . C20 . 114.2(10) yes
H191 . C19 . C20 . 108.5 no
H192 . C19 . C20 . 108.7 no
P3 . C11 . H113 . 108.7 no
P3 . C11 . H114 . 109.2 no
H113 . C11 . H114 . 106.4 no
P3 . C11 . C12 . 116.1(11) yes
H113 . C11 . C12 . 107.6 no
H114 . C11 . C12 . 108.4 no
H81 . C8 . H82 . 109.6 no
H81 . C8 . H83 . 110.0 no
H82 . C8 . H83 . 109.4 no
H81 . C8 . C7 . 109.9 no
H82 . C8 . C7 . 109.0 no
H83 . C8 . C7 . 108.9 no
P42 . C41 . H411 . 108.4 no
P42 . C41 . H412 . 108.4 no
H411 . C41 . H412 . 107.6 no
P42 . C41 . C40 . 111.2(14) yes
H411 . C41 . C40 . 110.6 no
H412 . C41 . C40 . 110.5 no
C112 . C111 . F117 . 117.7(16) yes
C112 . C111 . C110 . 123.3(18) yes
F117 . C111 . C110 . 119.0(15) yes
F106 . C102 . C101 . 119.2(16) yes
F106 . C102 . C97 . 116.3(16) yes
C101 . C102 . C97 . 124.6(17) yes
F61 . C56 . C55 . 116.8(14) yes
F61 . C56 . C57 . 119.1(14) yes
C55 . C56 . C57 . 124.1(16) yes
C77 . C76 . F82 . 118.2(15) yes
C77 . C76 . C75 . 120.3(14) yes
F82 . C76 . C75 . 121.6(16) yes
C11 . C12 . H121 . 107.9 no
C11 . C12 . H122 . 109.5 no
H121 . C12 . H122 . 110.3 no
C11 . C12 . H123 . 108.5 no
H121 . C12 . H123 . 109.8 no
H122 . C12 . H123 . 110.8 no
P15 . C25 . H251 . 109.4 no
P15 . C25 . H252 . 107.0 no
H251 . C25 . H252 . 106.6 no
P15 . C25 . C26 . 117.4(11) yes
H251 . C25 . C26 . 109.3 no
H252 . C25 . C26 . 106.5 no
C66 . C67 . F74 . 121.1(15) yes
C66 . C67 . C68 . 119.2(15) yes
F74 . C67 . C68 . 119.7(16) yes
C4 . C5 . P6 . 108.5(10) yes
C4 . C5 . H51 . 109.4 no
P6 . C5 . H51 . 109.7 no
C4 . C5 . H52 . 110.8 no
P6 . C5 . H52 . 109.6 no
H51 . C5 . H52 . 108.8 no
F72 . C68 . C67 . 119.7(15) yes
F72 . C68 . C69 . 117.8(15) yes
C67 . C68 . C69 . 122.4(16) yes
C102 . C101 . Al2 . 116.8(13) yes
C102 . C101 . C100 . 112.9(16) yes
Al2 . C101 . C100 . 130.1(14) yes
F94 . C89 . C90 . 118.6(14) yes
F94 . C89 . C88 . 115.3(13) yes
C90 . C89 . C88 . 126.1(15) yes
F59 . C53 . C58 . 121.2(16) yes
F59 . C53 . C54 . 119.7(14) yes
C58 . C53 . C54 . 119.1(16) yes
C17 . C16 . P15 . 110.8(11) yes
C17 . C16 . H161 . 109.2 no
P15 . C16 . H161 . 110.0 no
C17 . C16 . H162 . 109.3 no
P15 . C16 . H162 . 109.9 no
H161 . C16 . H162 . 107.6 no
F105 . C100 . C101 . 116.0(16) yes
F105 . C100 . C99 . 118.5(17) yes
C101 . C100 . C99 . 125.5(19) yes
P42 . C45 . H451 . 108.2 no
P42 . C45 . H452 . 107.9 no
H451 . C45 . H452 . 107.8 no
P42 . C45 . C46 . 116.9(14) yes
H451 . C45 . C46 . 108.2 no
H452 . C45 . C46 . 107.4 no
P27 . C28 . H281 . 109.3 no
P27 . C28 . H282 . 110.4 no
H281 . C28 . H282 . 108.7 no
P27 . C28 . C29 . 109.6(11) yes
H281 . C28 . C29 . 108.9 no
H282 . C28 . C29 . 110.0 no
F115 . C110 . C111 . 120.7(18) yes
F115 . C110 . C109 . 117.7(15) yes
C111 . C110 . C109 . 121.6(16) yes
H361 . C36 . H362 . 110.5 no
H361 . C36 . H363 . 109.9 no
H362 . C36 . H363 . 108.7 no
H361 . C36 . C35 . 110.0 no
H362 . C36 . C35 . 109.0 no
H363 . C36 . C35 . 108.7 no
C28 . C29 . P30 . 107.3(11) yes
C28 . C29 . H291 . 110.4 no
P30 . C29 . H291 . 110.5 no
C28 . C29 . H292 . 110.0 no
P30 . C29 . H292 . 109.8 no
H291 . C29 . H292 . 108.7 no
C36 . C35 . P27 . 114.0(13) yes
C36 . C35 . H351 . 109.2 no
P27 . C35 . H351 . 108.6 no
C36 . C35 . H352 . 108.2 no
P27 . C35 . H352 . 108.7 no
H351 . C35 . H352 . 107.9 no
F95 . C91 . C90 . 118.2(14) yes
F95 . C91 . C86 . 114.6(14) yes
C90 . C91 . C86 . 127.0(14) yes
P15 . C23 . H231 . 108.4 no
P15 . C23 . H232 . 108.6 no
H231 . C23 . H232 . 107.9 no
P15 . C23 . C24 . 115.7(11) yes
H231 . C23 . C24 . 108.5 no
H232 . C23 . C24 . 107.6 no
C100 . C99 . F107 . 120.7(18) yes
C100 . C99 . C98 . 119.2(20) yes
F107 . C99 . C98 . 120.1(16) yes
F96 . C88 . C89 . 123.2(15) yes
F96 . C88 . C87 . 118.5(15) yes
C89 . C88 . C87 . 118.3(15) yes
C80 . C75 . F81 . 122.0(16) yes
C80 . C75 . C76 . 118.5(16) yes
F81 . C75 . C76 . 119.4(14) yes
C64 . C69 . C68 . 114.6(15) yes
C64 . C69 . F73 . 122.7(15) yes
C68 . C69 . F73 . 122.7(15) yes
C19 . C20 . H201 . 109.2 no
C19 . C20 . H202 . 109.9 no
H201 . C20 . H202 . 109.4 no
C19 . C20 . H203 . 109.4 no
H201 . C20 . H203 . 109.3 no
H202 . C20 . H203 . 109.6 no
C99 . C98 . F104 . 120.0(17) yes
C99 . C98 . C97 . 118.2(18) yes
F104 . C98 . C97 . 121.7(18) yes
P39 . C49 . H491 . 109.4 no
P39 . C49 . H492 . 109.4 no
H491 . C49 . H492 . 107.4 no
P39 . C49 . C50 . 113.0(16) yes
H491 . C49 . C50 . 109.6 no
H492 . C49 . C50 . 107.9 no
C98 . C97 . F103 . 118.4(16) yes
C98 . C97 . C102 . 119.6(18) yes
F103 . C97 . C102 . 122.0(18) yes
C108 . C109 . C110 . 117.3(16) yes
C108 . C109 . F116 . 120.6(19) yes
C110 . C109 . F116 . 122.1(16) yes
C25 . C26 . H261 . 109.7 no
C25 . C26 . H262 . 109.6 no
H261 . C26 . H262 . 109.9 no
C25 . C26 . H263 . 108.0 no
H261 . C26 . H263 . 109.7 no
H262 . C26 . H263 . 110.0 no
C37 . C38 . H381 . 108.5 no
C37 . C38 . H382 . 108.5 no
H381 . C38 . H382 . 108.7 no
C37 . C38 . H383 . 109.8 no
H381 . C38 . H383 . 110.4 no
H382 . C38 . H383 . 111.0 no
C88 . C87 . F93 . 120.8(15) yes
C88 . C87 . C86 . 118.7(15) yes
F93 . C87 . C86 . 120.4(15) yes
C13 . C14 . H141 . 109.6 no
C13 . C14 . H142 . 109.3 no
H141 . C14 . H142 . 110.6 no
C13 . C14 . H143 . 108.9 no
H141 . C14 . H143 . 109.8 no
H142 . C14 . H143 . 108.6 no
C21 . C22 . H221 . 110.4 no
C21 . C22 . H222 . 109.6 no
H221 . C22 . H222 . 110.7 no
C21 . C22 . H223 . 108.8 no
H221 . C22 . H223 . 108.8 no
H222 . C22 . H223 . 108.5 no
C8 . C7 . P6 . 114.2(12) yes
C8 . C7 . H71 . 108.1 no
P6 . C7 . H71 . 108.1 no
C8 . C7 . H72 . 108.8 no
P6 . C7 . H72 . 108.7 no
H71 . C7 . H72 . 108.8 no
H341 . C34 . H342 . 109.2 no
H341 . C34 . H343 . 108.9 no
H342 . C34 . H343 . 108.8 no
H341 . C34 . C33 . 110.4 no
H342 . C34 . C33 . 110.1 no
H343 . C34 . C33 . 109.4 no
F92 . C86 . C87 . 118.9(15) yes
F92 . C86 . C91 . 123.1(15) yes
C87 . C86 . C91 . 118.0(14) yes
P42 . C43 . H431 . 108.2 no
P42 . C43 . H432 . 108.8 no
H431 . C43 . H432 . 105.9 no
P42 . C43 . C44 . 114.9(12) yes
H431 . C43 . C44 . 108.8 no
H432 . C43 . C44 . 109.7 no
H481 . C48 . H482 . 109.4 no
H481 . C48 . H483 . 110.0 no
H482 . C48 . H483 . 110.1 no
H481 . C48 . C47 . 109.4 no
H482 . C48 . C47 . 108.9 no
H483 . C48 . C47 . 109.1 no
C9 . C10 . H101 . 111.2 no
C9 . C10 . H102 . 109.2 no
H101 . C10 . H102 . 109.4 no
C9 . C10 . H103 . 109.1 no
H101 . C10 . H103 . 110.3 no
H102 . C10 . H103 . 107.5 no
C43 . C44 . H441 . 108.2 no
C43 . C44 . H442 . 110.0 no
H441 . C44 . H442 . 109.4 no
C43 . C44 . H443 . 109.4 no
H441 . C44 . H443 . 109.2 no
H442 . C44 . H443 . 110.5 no
C34 . C33 . P30 . 115.1(12) yes
C34 . C33 . H331 . 107.2 no
P30 . C33 . H331 . 109.1 no
C34 . C33 . H332 . 108.0 no
P30 . C33 . H332 . 109.7 no
H331 . C33 . H332 . 107.5 no
C45 . C46 . H461 . 108.9 no
C45 . C46 . H462 . 109.7 no
H461 . C46 . H462 . 108.6 no
C45 . C46 . H463 . 110.4 no
H461 . C46 . H463 . 109.1 no
H462 . C46 . H463 . 110.1 no
C23 . C24 . H241 . 111.0 no
C23 . C24 . H242 . 109.9 no
H241 . C24 . H242 . 109.7 no
C23 . C24 . H243 . 109.6 no
H241 . C24 . H243 . 108.9 no
H242 . C24 . H243 . 107.6 no
P30 . C31 . H311 . 108.5 no
P30 . C31 . H312 . 108.9 no
H311 . C31 . H312 . 106.5 no
P30 . C31 . C32 . 116.8(14) yes
H311 . C31 . C32 . 108.0 no
H312 . C31 . C32 . 107.6 no
C41 . C40 . P39 . 109.9(13) yes
C41 . C40 . H401 . 110.9 no
P39 . C40 . H401 . 110.7 no
C41 . C40 . H402 . 108.9 no
P39 . C40 . H402 . 109.1 no
H401 . C40 . H402 . 107.2 no
C48 . C47 . P39 . 118.9(15) yes
C48 . C47 . H471 . 107.8 no
P39 . C47 . H471 . 108.0 no
C48 . C47 . H472 . 107.0 no
P39 . C47 . H472 . 107.3 no
H471 . C47 . H472 . 107.4 no
C31 . C32 . H321 . 109.0 no
C31 . C32 . H322 . 111.6 no
H321 . C32 . H322 . 110.1 no
C31 . C32 . H323 . 109.0 no
H321 . C32 . H323 . 107.3 no
H322 . C32 . H323 . 109.7 no
C49 . C50 . H501 . 106.6 no
C49 . C50 . H502 . 109.1 no
H501 . C50 . H502 . 108.7 no
C49 . C50 . H503 . 109.8 no
H501 . C50 . H503 . 109.2 no
H502 . C50 . H503 . 113.1 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
2 0 0 x .
-3 -10 14 x .
0 -1 2 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_LES20
_database_code_depnum_ccdc_archive 'CCDC 2346954'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;


_cell_length_a                   14.63080(10)
_cell_length_b                   15.50720(10)
_cell_length_c                   15.9055(2)
_cell_angle_alpha                77.2470(10)
_cell_angle_beta                 69.2090(10)
_cell_angle_gamma                85.1090(10)
_cell_volume                     3290.37(6)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.2130 0.2455 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -0.0483 2.7339 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C74 H53 Al1 F15 Mo1 N4 P4 
# Dc =      1.54 Fooo =   1550.00 Mu =     34.76 M =   1530.05
# Found Formula = C70 H48 Al1 F15 Mo1 N4 P4 
# Dc =      1.49 FOOO =   1492.00 Mu =     34.54 M =   1476.96

_chemical_formula_sum            'C70 H48 Al1 F15 Mo1 N4 P4'
_chemical_formula_moiety         'C70 H48 Al1 F15 Mo1 N4 P4'
_chemical_compound_source        .
_chemical_formula_weight         1476.96


_cell_measurement_reflns_used    127247
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      78.94
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.491

# Non-dispersive F(000): 
_exptl_crystal_F_000             1492
_exptl_absorpt_coefficient_mu    3.454

# Sheldrick geometric approximatio 0.79 0.90 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
;
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.90
_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


# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       
'CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)'
_computing_cell_refinement       
; 
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
;
_computing_data_reduction        
; 
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
;
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .


_diffrn_reflns_number            210943
_diffrn_reflns_av_unetI/netI     0.060
_reflns_number_total             14137
_diffrn_reflns_av_R_equivalents  0.044
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 14137 
# Theoretical number of reflections is about 28717 


_diffrn_reflns_theta_min         2.922
_diffrn_reflns_theta_max         79.944
_diffrn_measured_fraction_theta_max 0.984

_diffrn_reflns_theta_full        75.947
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -17
_reflns_limit_h_max              18
_reflns_limit_k_min              -19
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              20




_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.91
_refine_diff_density_max         1.30


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 

_refine_ls_number_restraints     0
_refine_ls_number_parameters     856
_refine_ls_number_reflns         14137

_refine_ls_wR_factor_ref         0.1108
_refine_ls_goodness_of_fit_ref   0.9765
_refine_ls_shift/su_max          0.0015554
_refine_ls_shift/su_mean         0.0000344


# Computed with I/sigma = -10 

_refine_ls_R_factor_all          0.0398
_refine_ls_wR_factor_all         0.1108

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                13224
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_gt          0.1091


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 4.08P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Mo1 Mo 0.407897(11) 0.227526(11) 0.778545(11) 0.0193 1.0000 Uani . . . . . .
P2 P 0.50093(4) 0.28776(4) 0.61694(4) 0.0219 1.0000 Uani . . . . . .
P3 P 0.39554(4) 0.07005(4) 0.77340(4) 0.0223 1.0000 Uani . . . . . .
P1 P 0.44043(4) 0.37754(4) 0.78832(4) 0.0235 1.0000 Uani . . . . . .
P4 P 0.33852(4) 0.16174(4) 0.94446(4) 0.0230 1.0000 Uani . . . . . .
Al1 Al 0.12008(5) 0.36381(4) 0.70604(4) 0.0226 1.0000 Uani . . . . . .
F7 F -0.07538(10) 0.46860(10) 0.80809(11) 0.0325 1.0000 Uani . . . . . .
F8 F 0.26568(10) 0.51351(9) 0.67129(10) 0.0319 1.0000 Uani . . . . . .
F9 F -0.00702(11) 0.33142(10) 0.91502(10) 0.0346 1.0000 Uani . . . . . .
F10 F 0.00143(11) 0.41599(11) 0.41711(10) 0.0372 1.0000 Uani . . . . . .
F11 F 0.31606(11) 0.39766(11) 0.52275(11) 0.0361 1.0000 Uani . . . . . .
F12 F -0.09892(10) 0.63354(10) 0.83860(11) 0.0375 1.0000 Uani . . . . . .
F13 F 0.01399(12) 0.21504(10) 0.65764(11) 0.0373 1.0000 Uani . . . . . .
F14 F -0.02588(10) 0.39214(10) 0.59788(10) 0.0342 1.0000 Uani . . . . . .
F15 F 0.24014(11) 0.67864(10) 0.70344(12) 0.0418 1.0000 Uani . . . . . .
F16 F 0.34157(10) 0.41402(11) 0.34533(10) 0.0367 1.0000 Uani . . . . . .
F17 F 0.18292(11) 0.42251(11) 0.29169(10) 0.0375 1.0000 Uani . . . . . .
F18 F 0.05802(12) 0.73947(10) 0.78686(13) 0.0454 1.0000 Uani . . . . . .
F19 F -0.17222(13) 0.23985(12) 1.01392(11) 0.0472 1.0000 Uani . . . . . .
F20 F -0.14887(14) 0.12220(11) 0.75805(13) 0.0499 1.0000 Uani . . . . . .
F21 F -0.24481(13) 0.13567(13) 0.93608(14) 0.0543 1.0000 Uani . . . . . .
N1 N 0.29484(13) 0.27373(12) 0.75206(12) 0.0209 1.0000 Uani . . . . . .
N3 N 0.54190(14) 0.18947(13) 0.80270(13) 0.0255 1.0000 Uani . . . . . .
N2 N 0.22864(13) 0.30760(13) 0.73175(13) 0.0238 1.0000 Uani . . . . . .
N4 N 0.60989(16) 0.17122(16) 0.81641(16) 0.0364 1.0000 Uani . . . . . .
C26 C 0.09696(16) 0.48244(15) 0.74012(15) 0.0231 1.0000 Uani . . . . . .
C27 C 0.00603(16) 0.51769(15) 0.78224(15) 0.0244 1.0000 Uani . . . . . .
C28 C 0.17335(16) 0.54060(16) 0.71486(16) 0.0257 1.0000 Uani . . . . . .
C29 C 0.68188(18) 0.20696(17) 0.59631(18) 0.0318 1.0000 Uani . . . . . .
C30 C 0.54548(19) 0.27574(17) 0.43132(17) 0.0311 1.0000 Uani . . . . . .
C31 C 0.20829(17) 0.13554(16) 1.00099(16) 0.0277 1.0000 Uani . . . . . .
C32 C 0.63456(16) 0.28698(16) 0.57921(15) 0.0256 1.0000 Uani . . . . . .
C33 C 0.16265(18) 0.62559(17) 0.72944(18) 0.0309 1.0000 Uani . . . . . .
C34 C 0.00857(17) 0.28089(15) 0.78067(17) 0.0272 1.0000 Uani . . . . . .
C35 C 0.36815(18) 0.20632(16) 1.02914(15) 0.0274 1.0000 Uani . . . . . .
C36 C 0.48575(17) 0.44967(16) 0.67104(17) 0.0274 1.0000 Uani . . . . . .
C37 C 0.51782(18) 0.40880(17) 0.91829(18) 0.0311 1.0000 Uani . . . . . .
C38 C 0.14380(18) 0.38641(16) 0.56982(16) 0.0273 1.0000 Uani . . . . . .
C39 C 0.07884(18) 0.40791(17) 0.44523(17) 0.0302 1.0000 Uani . . . . . .
C40 C 0.23066(17) 0.07363(16) 0.72016(17) 0.0277 1.0000 Uani . . . . . .
C41 C 0.47880(17) 0.25741(15) 0.52092(15) 0.0242 1.0000 Uani . . . . . .
C42 C 0.33895(17) 0.44361(16) 0.85019(16) 0.0274 1.0000 Uani . . . . . .
C43 C 0.3043(2) 0.26686(19) 1.07537(17) 0.0359 1.0000 Uani . . . . . .
C44 C 0.53831(17) 0.39130(16) 0.83162(17) 0.0282 1.0000 Uani . . . . . .
C45 C 0.30895(16) 0.02419(15) 0.73526(16) 0.0252 1.0000 Uani . . . . . .
C46 C 0.46936(16) 0.40655(15) 0.60019(16) 0.0253 1.0000 Uani . . . . . .
C47 C 0.14999(17) 0.14069(16) 0.94720(17) 0.0305 1.0000 Uani . . . . . .
C48 C 0.69036(17) 0.36305(17) 0.53492(16) 0.0295 1.0000 Uani . . . . . .
C49 C -0.03105(19) 0.22473(17) 0.74614(18) 0.0318 1.0000 Uani . . . . . .
C50 C 0.31925(19) -0.06365(17) 0.72435(19) 0.0336 1.0000 Uani . . . . . .
C51 C -0.04198(18) 0.28219(16) 0.87230(18) 0.0300 1.0000 Uani . . . . . .
C52 C 0.51141(17) 0.02332(16) 0.70731(16) 0.0269 1.0000 Uani . . . . . .
C53 C 0.23515(17) 0.39659(16) 0.50104(17) 0.0288 1.0000 Uani . . . . . .
C54 C 0.36554(17) 0.00049(15) 0.89168(16) 0.0268 1.0000 Uani . . . . . .
C55 C 0.4361(2) 0.21433(19) 0.37810(19) 0.0372 1.0000 Uani . . . . . .
C56 C 0.58128(18) -0.01120(17) 0.74672(17) 0.0304 1.0000 Uani . . . . . .
C57 C 0.5938(2) 0.41768(19) 0.94915(19) 0.0362 1.0000 Uani . . . . . .
C58 C -0.16310(19) 0.18233(19) 0.8860(2) 0.0392 1.0000 Uani . . . . . .
C59 C -0.1150(2) 0.17584(17) 0.7961(2) 0.0364 1.0000 Uani . . . . . .
C60 C 0.3522(2) 0.53282(17) 0.84743(18) 0.0331 1.0000 Uani . . . . . .
C61 C 0.38901(17) 0.04664(16) 0.95728(16) 0.0268 1.0000 Uani . . . . . .
C62 C 0.45753(19) 0.18848(17) 1.04278(17) 0.0321 1.0000 Uani . . . . . .
C63 C 0.16496(18) 0.03719(17) 0.69268(18) 0.0311 1.0000 Uani . . . . . .
C64 C 0.79204(18) 0.35862(18) 0.50961(19) 0.0352 1.0000 Uani . . . . . .
C65 C 0.53499(18) 0.03228(17) 0.61197(18) 0.0316 1.0000 Uani . . . . . .
C66 C 0.05410(19) 0.11027(19) 0.9863(2) 0.0399 1.0000 Uani . . . . . .
C67 C 0.25096(17) 0.40747(16) 0.40794(17) 0.0294 1.0000 Uani . . . . . .
C68 C 0.63605(19) 0.37955(18) 0.77776(18) 0.0323 1.0000 Uani . . . . . .
C69 C -0.00860(17) 0.60241(16) 0.79843(16) 0.0277 1.0000 Uani . . . . . .
C70 C 0.5233(2) 0.25357(18) 0.36051(17) 0.0357 1.0000 Uani . . . . . .
C71 C 0.39023(18) 0.21806(17) 0.53787(17) 0.0295 1.0000 Uani . . . . . .
C72 C 0.24678(18) 0.40661(17) 0.89754(16) 0.0291 1.0000 Uani . . . . . .
C73 C 0.71137(18) 0.38816(19) 0.80894(19) 0.0350 1.0000 Uani . . . . . .
C74 C 0.3687(2) 0.19700(18) 0.46655(19) 0.0346 1.0000 Uani . . . . . .
C75 C 0.69022(19) 0.40860(19) 0.8944(2) 0.0370 1.0000 Uani . . . . . .
C76 C 0.83775(18) 0.2780(2) 0.5274(2) 0.0386 1.0000 Uani . . . . . .
C77 C 0.07046(19) 0.65669(17) 0.77206(18) 0.0318 1.0000 Uani . . . . . .
C78 C 0.4817(2) 0.22980(19) 1.1012(2) 0.0392 1.0000 Uani . . . . . .
C79 C 0.06739(17) 0.39558(16) 0.53720(17) 0.0287 1.0000 Uani . . . . . .
C80 C 0.2744(2) 0.58302(19) 0.8923(2) 0.0388 1.0000 Uani . . . . . .
C81 C 0.17119(19) 0.41235(17) 0.38074(17) 0.0300 1.0000 Uani . . . . . .
C82 C 0.4183(2) 0.2891(2) 1.14635(19) 0.0419 1.0000 Uani . . . . . .
C83 C 0.1828(2) 0.5453(2) 0.94015(19) 0.0390 1.0000 Uani . . . . . .
C84 C 0.6976(2) -0.0228(2) 0.5977(2) 0.0407 1.0000 Uani . . . . . .
C85 C -0.12680(19) 0.23539(18) 0.92552(18) 0.0356 1.0000 Uani . . . . . .
C86 C 0.1678(2) 0.1007(2) 1.09506(19) 0.0433 1.0000 Uani . . . . . .
C87 C 0.17613(19) -0.04956(18) 0.68144(19) 0.0344 1.0000 Uani . . . . . .
C88 C 0.67429(19) -0.03357(19) 0.6917(2) 0.0377 1.0000 Uani . . . . . .
C89 C 0.2530(2) -0.09995(17) 0.6983(2) 0.0377 1.0000 Uani . . . . . .
C90 C 0.78294(19) 0.20218(19) 0.5701(2) 0.0383 1.0000 Uani . . . . . .
C91 C 0.16879(19) 0.45770(19) 0.94262(18) 0.0353 1.0000 Uani . . . . . .
C92 C 0.3295(2) 0.3076(2) 1.13319(19) 0.0434 1.0000 Uani . . . . . .
C93 C 0.6274(2) 0.00960(19) 0.55803(19) 0.0382 1.0000 Uani . . . . . .
C94 C 0.0149(2) 0.0776(2) 1.0797(2) 0.0462 1.0000 Uani . . . . . .
C95 C 0.0719(2) 0.0729(2) 1.1339(2) 0.0514 1.0000 Uani . . . . . .
H291 H 0.6440 0.1547 0.6270 0.0390 1.0000 Uiso . . . . . .
H301 H 0.6056 0.3039 0.4190 0.0384 1.0000 Uiso . . . . . .
H361 H 0.5537 0.4598 0.6540 0.0342 1.0000 Uiso . . . . . .
H362 H 0.4516 0.5048 0.6719 0.0342 1.0000 Uiso . . . . . .
H371 H 0.4511 0.4146 0.9571 0.0380 1.0000 Uiso . . . . . .
H401 H 0.2218 0.1333 0.7285 0.0342 1.0000 Uiso . . . . . .
H431 H 0.2426 0.2804 1.0668 0.0447 1.0000 Uiso . . . . . .
H461 H 0.5085 0.4351 0.5403 0.0318 1.0000 Uiso . . . . . .
H462 H 0.4021 0.4129 0.6057 0.0318 1.0000 Uiso . . . . . .
H471 H 0.1762 0.1653 0.8828 0.0373 1.0000 Uiso . . . . . .
H481 H 0.6591 0.4183 0.5221 0.0363 1.0000 Uiso . . . . . .
H501 H 0.3732 -0.0982 0.7342 0.0413 1.0000 Uiso . . . . . .
H541 H 0.4024 -0.0529 0.8880 0.0325 1.0000 Uiso . . . . . .
H542 H 0.2977 -0.0127 0.9153 0.0325 1.0000 Uiso . . . . . .
H551 H 0.4212 0.1989 0.3293 0.0452 1.0000 Uiso . . . . . .
H561 H 0.5652 -0.0199 0.8118 0.0368 1.0000 Uiso . . . . . .
H571 H 0.5790 0.4305 1.0089 0.0435 1.0000 Uiso . . . . . .
H601 H 0.4151 0.5587 0.8145 0.0409 1.0000 Uiso . . . . . .
H611 H 0.3593 0.0153 1.0189 0.0328 1.0000 Uiso . . . . . .
H612 H 0.4575 0.0481 0.9427 0.0328 1.0000 Uiso . . . . . .
H621 H 0.5019 0.1472 1.0117 0.0390 1.0000 Uiso . . . . . .
H631 H 0.1119 0.0722 0.6817 0.0375 1.0000 Uiso . . . . . .
H641 H 0.8299 0.4107 0.4792 0.0428 1.0000 Uiso . . . . . .
H651 H 0.4866 0.0539 0.5845 0.0385 1.0000 Uiso . . . . . .
H661 H 0.0150 0.1120 0.9489 0.0493 1.0000 Uiso . . . . . .
H681 H 0.6511 0.3658 0.7184 0.0404 1.0000 Uiso . . . . . .
H701 H 0.5699 0.2653 0.2992 0.0448 1.0000 Uiso . . . . . .
H711 H 0.3443 0.2053 0.5989 0.0361 1.0000 Uiso . . . . . .
H721 H 0.2367 0.3459 0.8990 0.0354 1.0000 Uiso . . . . . .
H731 H 0.7775 0.3796 0.7719 0.0431 1.0000 Uiso . . . . . .
H741 H 0.3076 0.1707 0.4788 0.0427 1.0000 Uiso . . . . . .
H751 H 0.7423 0.4165 0.9147 0.0459 1.0000 Uiso . . . . . .
H761 H 0.9074 0.2753 0.5110 0.0480 1.0000 Uiso . . . . . .
H781 H 0.5439 0.2176 1.1092 0.0479 1.0000 Uiso . . . . . .
H801 H 0.2836 0.6442 0.8895 0.0476 1.0000 Uiso . . . . . .
H821 H 0.4347 0.3173 1.1868 0.0512 1.0000 Uiso . . . . . .
H831 H 0.1296 0.5795 0.9709 0.0470 1.0000 Uiso . . . . . .
H841 H 0.7614 -0.0369 0.5603 0.0499 1.0000 Uiso . . . . . .
H861 H 0.2073 0.0957 1.1325 0.0531 1.0000 Uiso . . . . . .
H871 H 0.1314 -0.0742 0.6612 0.0423 1.0000 Uiso . . . . . .
H881 H 0.7216 -0.0564 0.7190 0.0458 1.0000 Uiso . . . . . .
H891 H 0.2599 -0.1604 0.6925 0.0467 1.0000 Uiso . . . . . .
H901 H 0.8150 0.1466 0.5809 0.0463 1.0000 Uiso . . . . . .
H911 H 0.1062 0.4321 0.9760 0.0435 1.0000 Uiso . . . . . .
H921 H 0.2843 0.3479 1.1648 0.0536 1.0000 Uiso . . . . . .
H931 H 0.6431 0.0157 0.4932 0.0468 1.0000 Uiso . . . . . .
H941 H -0.0517 0.0591 1.1075 0.0555 1.0000 Uiso . . . . . .
H951 H 0.0437 0.0499 1.1985 0.0629 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 . P2 . 2.4505(6) yes
Mo1 . P3 . 2.4854(6) yes
Mo1 . P1 . 2.4624(6) yes
Mo1 . P4 . 2.4742(6) yes
Mo1 . N1 . 1.8937(18) yes
Mo1 . N3 . 2.1394(19) yes
P2 . C32 . 1.830(2) yes
P2 . C41 . 1.831(2) yes
P2 . C46 . 1.845(2) yes
P3 . C45 . 1.835(2) yes
P3 . C52 . 1.835(2) yes
P3 . C54 . 1.869(2) yes
P1 . C36 . 1.870(2) yes
P1 . C42 . 1.836(2) yes
P1 . C44 . 1.841(2) yes
P4 . C31 . 1.833(2) yes
P4 . C35 . 1.832(2) yes
P4 . C61 . 1.869(2) yes
Al1 . N2 . 1.876(2) yes
Al1 . C26 . 1.999(2) yes
Al1 . C34 . 2.008(2) yes
Al1 . C38 . 2.022(2) yes
F7 . C27 . 1.355(3) yes
F8 . C28 . 1.360(2) yes
F9 . C51 . 1.360(3) yes
F10 . C39 . 1.345(3) yes
F11 . C53 . 1.348(3) yes
F12 . C69 . 1.347(3) yes
F13 . C49 . 1.362(3) yes
F14 . C79 . 1.361(3) yes
F15 . C33 . 1.345(3) yes
F16 . C67 . 1.342(3) yes
F17 . C81 . 1.339(3) yes
F18 . C77 . 1.341(3) yes
F19 . C85 . 1.340(3) yes
F20 . C59 . 1.345(3) yes
F21 . C58 . 1.343(3) yes
N1 . N2 . 1.174(3) yes
N3 . N4 . 1.094(3) yes
C26 . C27 . 1.387(3) yes
C26 . C28 . 1.385(3) yes
C27 . C69 . 1.378(3) yes
C28 . C33 . 1.375(3) yes
C29 . C32 . 1.390(3) yes
C29 . C90 . 1.387(3) yes
C29 . H291 . 0.955 no
C30 . C41 . 1.395(3) yes
C30 . C70 . 1.394(4) yes
C30 . H301 . 0.953 no
C31 . C47 . 1.394(4) yes
C31 . C86 . 1.397(3) yes
C32 . C48 . 1.394(3) yes
C33 . C77 . 1.377(3) yes
C34 . C49 . 1.385(3) yes
C34 . C51 . 1.384(3) yes
C35 . C43 . 1.401(3) yes
C35 . C62 . 1.395(3) yes
C36 . C46 . 1.525(3) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.954 no
C37 . C44 . 1.386(3) yes
C37 . C57 . 1.392(3) yes
C37 . H371 . 0.961 no
C38 . C53 . 1.389(3) yes
C38 . C79 . 1.375(3) yes
C39 . C79 . 1.383(3) yes
C39 . C81 . 1.372(3) yes
C40 . C45 . 1.386(3) yes
C40 . C63 . 1.391(3) yes
C40 . H401 . 0.956 no
C41 . C71 . 1.392(3) yes
C42 . C60 . 1.402(3) yes
C42 . C72 . 1.391(3) yes
C43 . C92 . 1.384(4) yes
C43 . H431 . 0.959 no
C44 . C68 . 1.402(3) yes
C45 . C50 . 1.400(3) yes
C46 . H461 . 0.949 no
C46 . H462 . 0.954 no
C47 . C66 . 1.393(3) yes
C47 . H471 . 0.957 no
C48 . C64 . 1.396(3) yes
C48 . H481 . 0.952 no
C49 . C59 . 1.384(4) yes
C50 . C89 . 1.381(4) yes
C50 . H501 . 0.956 no
C51 . C85 . 1.386(3) yes
C52 . C56 . 1.392(3) yes
C52 . C65 . 1.408(3) yes
C53 . C67 . 1.389(4) yes
C54 . C61 . 1.531(3) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.951 no
C55 . C70 . 1.371(4) yes
C55 . C74 . 1.385(4) yes
C55 . H551 . 0.958 no
C56 . C88 . 1.395(3) yes
C56 . H561 . 0.956 no
C57 . C75 . 1.384(4) yes
C57 . H571 . 0.958 no
C58 . C59 . 1.373(4) yes
C58 . C85 . 1.376(4) yes
C60 . C80 . 1.389(4) yes
C60 . H601 . 0.955 no
C61 . H611 . 0.953 no
C61 . H612 . 0.946 no
C62 . C78 . 1.391(4) yes
C62 . H621 . 0.957 no
C63 . C87 . 1.384(4) yes
C63 . H631 . 0.954 no
C64 . C76 . 1.388(4) yes
C64 . H641 . 0.952 no
C65 . C93 . 1.384(4) yes
C65 . H651 . 0.958 no
C66 . C94 . 1.380(4) yes
C66 . H661 . 0.956 no
C67 . C81 . 1.373(3) yes
C68 . C73 . 1.386(3) yes
C68 . H681 . 0.958 no
C69 . C77 . 1.374(4) yes
C70 . H701 . 0.959 no
C71 . C74 . 1.388(3) yes
C71 . H711 . 0.953 no
C72 . C91 . 1.400(3) yes
C72 . H721 . 0.960 no
C73 . C75 . 1.386(4) yes
C73 . H731 . 0.953 no
C74 . H741 . 0.952 no
C75 . H751 . 0.953 no
C76 . C90 . 1.381(4) yes
C76 . H761 . 0.958 no
C78 . C82 . 1.377(4) yes
C78 . H781 . 0.959 no
C80 . C83 . 1.389(4) yes
C80 . H801 . 0.959 no
C82 . C92 . 1.385(4) yes
C82 . H821 . 0.957 no
C83 . C91 . 1.382(4) yes
C83 . H831 . 0.949 no
C84 . C88 . 1.385(4) yes
C84 . C93 . 1.391(4) yes
C84 . H841 . 0.949 no
C86 . C95 . 1.381(4) yes
C86 . H861 . 0.953 no
C87 . C89 . 1.386(4) yes
C87 . H871 . 0.961 no
C88 . H881 . 0.946 no
C89 . H891 . 0.956 no
C90 . H901 . 0.956 no
C91 . H911 . 0.950 no
C92 . H921 . 0.956 no
C93 . H931 . 0.957 no
C94 . C95 . 1.383(5) yes
C94 . H941 . 0.956 no
C95 . H951 . 0.957 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 . Mo1 . P3 . 100.602(19) yes
P2 . Mo1 . P1 . 79.669(19) yes
P3 . Mo1 . P1 . 172.269(19) yes
P2 . Mo1 . P4 . 171.270(19) yes
P3 . Mo1 . P4 . 79.298(19) yes
P1 . Mo1 . P4 . 99.245(19) yes
P2 . Mo1 . N1 . 86.74(5) yes
P3 . Mo1 . N1 . 99.71(6) yes
P1 . Mo1 . N1 . 88.03(6) yes
P4 . Mo1 . N1 . 101.91(5) yes
P2 . Mo1 . N3 . 89.69(5) yes
P3 . Mo1 . N3 . 85.93(6) yes
P1 . Mo1 . N3 . 86.35(6) yes
P4 . Mo1 . N3 . 81.59(5) yes
N1 . Mo1 . N3 . 173.80(7) yes
Mo1 . P2 . C32 . 118.74(7) yes
Mo1 . P2 . C41 . 123.46(8) yes
C32 . P2 . C41 . 102.29(10) yes
Mo1 . P2 . C46 . 104.69(7) yes
C32 . P2 . C46 . 103.49(11) yes
C41 . P2 . C46 . 101.18(10) yes
Mo1 . P3 . C45 . 126.38(8) yes
Mo1 . P3 . C52 . 113.32(8) yes
C45 . P3 . C52 . 101.13(11) yes
Mo1 . P3 . C54 . 109.68(8) yes
C45 . P3 . C54 . 99.69(11) yes
C52 . P3 . C54 . 103.90(11) yes
Mo1 . P1 . C36 . 110.42(8) yes
Mo1 . P1 . C42 . 119.15(8) yes
C36 . P1 . C42 . 102.14(11) yes
Mo1 . P1 . C44 . 118.09(8) yes
C36 . P1 . C44 . 100.91(11) yes
C42 . P1 . C44 . 103.56(11) yes
Mo1 . P4 . C31 . 121.58(8) yes
Mo1 . P4 . C35 . 120.95(8) yes
C31 . P4 . C35 . 103.42(11) yes
Mo1 . P4 . C61 . 105.45(7) yes
C31 . P4 . C61 . 98.55(11) yes
C35 . P4 . C61 . 103.10(11) yes
N2 . Al1 . C26 . 110.72(9) yes
N2 . Al1 . C34 . 104.61(9) yes
C26 . Al1 . C34 . 112.21(10) yes
N2 . Al1 . C38 . 110.71(9) yes
C26 . Al1 . C38 . 106.00(10) yes
C34 . Al1 . C38 . 112.71(10) yes
Mo1 . N1 . N2 . 175.19(17) yes
Mo1 . N3 . N4 . 178.4(2) yes
Al1 . N2 . N1 . 176.59(18) yes
Al1 . C26 . C27 . 125.14(17) yes
Al1 . C26 . C28 . 120.88(16) yes
C27 . C26 . C28 . 113.7(2) yes
F7 . C27 . C26 . 119.8(2) yes
F7 . C27 . C69 . 116.14(19) yes
C26 . C27 . C69 . 124.0(2) yes
F8 . C28 . C26 . 118.7(2) yes
F8 . C28 . C33 . 116.8(2) yes
C26 . C28 . C33 . 124.5(2) yes
C32 . C29 . C90 . 121.0(2) yes
C32 . C29 . H291 . 119.3 no
C90 . C29 . H291 . 119.7 no
C41 . C30 . C70 . 119.8(2) yes
C41 . C30 . H301 . 119.7 no
C70 . C30 . H301 . 120.5 no
P4 . C31 . C47 . 119.02(18) yes
P4 . C31 . C86 . 122.1(2) yes
C47 . C31 . C86 . 118.5(2) yes
P2 . C32 . C29 . 118.22(18) yes
P2 . C32 . C48 . 122.84(18) yes
C29 . C32 . C48 . 118.9(2) yes
F15 . C33 . C28 . 121.5(2) yes
F15 . C33 . C77 . 119.5(2) yes
C28 . C33 . C77 . 119.1(2) yes
Al1 . C34 . C49 . 125.10(19) yes
Al1 . C34 . C51 . 120.83(18) yes
C49 . C34 . C51 . 113.8(2) yes
P4 . C35 . C43 . 119.72(19) yes
P4 . C35 . C62 . 121.73(18) yes
C43 . C35 . C62 . 118.3(2) yes
P1 . C36 . C46 . 111.06(16) yes
P1 . C36 . H361 . 109.5 no
C46 . C36 . H361 . 109.0 no
P1 . C36 . H362 . 109.2 no
C46 . C36 . H362 . 108.9 no
H361 . C36 . H362 . 109.2 no
C44 . C37 . C57 . 120.0(2) yes
C44 . C37 . H371 . 119.9 no
C57 . C37 . H371 . 120.1 no
Al1 . C38 . C53 . 125.00(18) yes
Al1 . C38 . C79 . 121.29(18) yes
C53 . C38 . C79 . 113.7(2) yes
F10 . C39 . C79 . 121.6(2) yes
F10 . C39 . C81 . 118.9(2) yes
C79 . C39 . C81 . 119.5(2) yes
C45 . C40 . C63 . 120.6(2) yes
C45 . C40 . H401 . 119.8 no
C63 . C40 . H401 . 119.7 no
P2 . C41 . C30 . 122.36(18) yes
P2 . C41 . C71 . 118.41(17) yes
C30 . C41 . C71 . 119.2(2) yes
P1 . C42 . C60 . 120.58(19) yes
P1 . C42 . C72 . 120.28(18) yes
C60 . C42 . C72 . 119.1(2) yes
C35 . C43 . C92 . 120.6(3) yes
C35 . C43 . H431 . 119.7 no
C92 . C43 . H431 . 119.6 no
P1 . C44 . C37 . 121.66(19) yes
P1 . C44 . C68 . 119.45(18) yes
C37 . C44 . C68 . 118.8(2) yes
P3 . C45 . C40 . 121.47(17) yes
P3 . C45 . C50 . 119.79(18) yes
C40 . C45 . C50 . 118.7(2) yes
C36 . C46 . P2 . 111.76(16) yes
C36 . C46 . H461 . 109.4 no
P2 . C46 . H461 . 108.9 no
C36 . C46 . H462 . 109.0 no
P2 . C46 . H462 . 108.6 no
H461 . C46 . H462 . 109.1 no
C31 . C47 . C66 . 120.6(2) yes
C31 . C47 . H471 . 119.6 no
C66 . C47 . H471 . 119.8 no
C32 . C48 . C64 . 120.2(2) yes
C32 . C48 . H481 . 120.0 no
C64 . C48 . H481 . 119.8 no
F13 . C49 . C34 . 119.5(2) yes
F13 . C49 . C59 . 116.2(2) yes
C34 . C49 . C59 . 124.2(2) yes
C45 . C50 . C89 . 120.5(2) yes
C45 . C50 . H501 . 119.4 no
C89 . C50 . H501 . 120.1 no
F9 . C51 . C34 . 119.1(2) yes
F9 . C51 . C85 . 116.4(2) yes
C34 . C51 . C85 . 124.5(2) yes
P3 . C52 . C56 . 121.67(18) yes
P3 . C52 . C65 . 118.85(18) yes
C56 . C52 . C65 . 119.0(2) yes
C38 . C53 . F11 . 120.0(2) yes
C38 . C53 . C67 . 124.5(2) yes
F11 . C53 . C67 . 115.4(2) yes
P3 . C54 . C61 . 112.55(16) yes
P3 . C54 . H541 . 108.6 no
C61 . C54 . H541 . 108.8 no
P3 . C54 . H542 . 108.6 no
C61 . C54 . H542 . 108.9 no
H541 . C54 . H542 . 109.4 no
C70 . C55 . C74 . 120.2(2) yes
C70 . C55 . H551 . 120.3 no
C74 . C55 . H551 . 119.5 no
C52 . C56 . C88 . 120.2(2) yes
C52 . C56 . H561 . 119.8 no
C88 . C56 . H561 . 120.1 no
C37 . C57 . C75 . 120.7(2) yes
C37 . C57 . H571 . 119.5 no
C75 . C57 . H571 . 119.8 no
F21 . C58 . C59 . 120.1(3) yes
F21 . C58 . C85 . 119.8(3) yes
C59 . C58 . C85 . 120.1(2) yes
F20 . C59 . C49 . 120.9(3) yes
F20 . C59 . C58 . 120.3(2) yes
C49 . C59 . C58 . 118.8(2) yes
C42 . C60 . C80 . 120.2(3) yes
C42 . C60 . H601 . 119.5 no
C80 . C60 . H601 . 120.3 no
C54 . C61 . P4 . 108.29(15) yes
C54 . C61 . H611 . 109.5 no
P4 . C61 . H611 . 109.6 no
C54 . C61 . H612 . 109.8 no
P4 . C61 . H612 . 110.0 no
H611 . C61 . H612 . 109.6 no
C35 . C62 . C78 . 120.4(2) yes
C35 . C62 . H621 . 119.2 no
C78 . C62 . H621 . 120.3 no
C40 . C63 . C87 . 120.3(2) yes
C40 . C63 . H631 . 119.7 no
C87 . C63 . H631 . 120.0 no
C48 . C64 . C76 . 119.9(2) yes
C48 . C64 . H641 . 120.0 no
C76 . C64 . H641 . 120.2 no
C52 . C65 . C93 . 120.3(2) yes
C52 . C65 . H651 . 119.7 no
C93 . C65 . H651 . 120.1 no
C47 . C66 . C94 . 119.9(3) yes
C47 . C66 . H661 . 120.5 no
C94 . C66 . H661 . 119.6 no
C53 . C67 . F16 . 121.4(2) yes
C53 . C67 . C81 . 118.4(2) yes
F16 . C67 . C81 . 120.2(2) yes
C44 . C68 . C73 . 120.9(2) yes
C44 . C68 . H681 . 119.6 no
C73 . C68 . H681 . 119.5 no
F12 . C69 . C27 . 121.4(2) yes
F12 . C69 . C77 . 119.2(2) yes
C27 . C69 . C77 . 119.3(2) yes
C30 . C70 . C55 . 120.5(2) yes
C30 . C70 . H701 . 119.5 no
C55 . C70 . H701 . 120.0 no
C41 . C71 . C74 . 120.4(2) yes
C41 . C71 . H711 . 119.7 no
C74 . C71 . H711 . 119.9 no
C42 . C72 . C91 . 120.3(2) yes
C42 . C72 . H721 . 119.8 no
C91 . C72 . H721 . 120.0 no
C68 . C73 . C75 . 119.8(2) yes
C68 . C73 . H731 . 120.1 no
C75 . C73 . H731 . 120.1 no
C71 . C74 . C55 . 119.9(2) yes
C71 . C74 . H741 . 119.7 no
C55 . C74 . H741 . 120.4 no
C73 . C75 . C57 . 119.7(2) yes
C73 . C75 . H751 . 119.5 no
C57 . C75 . H751 . 120.8 no
C64 . C76 . C90 . 120.2(2) yes
C64 . C76 . H761 . 119.7 no
C90 . C76 . H761 . 120.1 no
F18 . C77 . C33 . 120.2(2) yes
F18 . C77 . C69 . 120.4(2) yes
C33 . C77 . C69 . 119.4(2) yes
C62 . C78 . C82 . 120.7(3) yes
C62 . C78 . H781 . 119.6 no
C82 . C78 . H781 . 119.7 no
F14 . C79 . C39 . 116.8(2) yes
F14 . C79 . C38 . 119.1(2) yes
C39 . C79 . C38 . 124.0(2) yes
C60 . C80 . C83 . 120.3(3) yes
C60 . C80 . H801 . 119.9 no
C83 . C80 . H801 . 119.8 no
F17 . C81 . C67 . 120.4(2) yes
F17 . C81 . C39 . 119.9(2) yes
C67 . C81 . C39 . 119.7(2) yes
C78 . C82 . C92 . 119.4(2) yes
C78 . C82 . H821 . 120.8 no
C92 . C82 . H821 . 119.8 no
C80 . C83 . C91 . 119.9(2) yes
C80 . C83 . H831 . 120.5 no
C91 . C83 . H831 . 119.6 no
C88 . C84 . C93 . 119.8(2) yes
C88 . C84 . H841 . 120.1 no
C93 . C84 . H841 . 120.1 no
C51 . C85 . F19 . 121.4(3) yes
C51 . C85 . C58 . 118.4(2) yes
F19 . C85 . C58 . 120.2(2) yes
C31 . C86 . C95 . 120.6(3) yes
C31 . C86 . H861 . 119.3 no
C95 . C86 . H861 . 120.0 no
C63 . C87 . C89 . 119.4(2) yes
C63 . C87 . H871 . 120.1 no
C89 . C87 . H871 . 120.5 no
C56 . C88 . C84 . 120.4(2) yes
C56 . C88 . H881 . 119.6 no
C84 . C88 . H881 . 120.0 no
C87 . C89 . C50 . 120.5(2) yes
C87 . C89 . H891 . 119.8 no
C50 . C89 . H891 . 119.8 no
C29 . C90 . C76 . 119.8(2) yes
C29 . C90 . H901 . 120.4 no
C76 . C90 . H901 . 119.7 no
C72 . C91 . C83 . 120.2(3) yes
C72 . C91 . H911 . 120.3 no
C83 . C91 . H911 . 119.5 no
C82 . C92 . C43 . 120.5(3) yes
C82 . C92 . H921 . 120.3 no
C43 . C92 . H921 . 119.2 no
C84 . C93 . C65 . 120.3(3) yes
C84 . C93 . H931 . 119.7 no
C65 . C93 . H931 . 120.0 no
C66 . C94 . C95 . 119.9(3) yes
C66 . C94 . H941 . 120.4 no
C95 . C94 . H941 . 119.7 no
C94 . C95 . C86 . 120.4(3) yes
C94 . C95 . H951 . 118.9 no
C86 . C95 . H951 . 120.8 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C47 . H471 . N1 . 148 0.96 2.56 3.410(4) yes



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
  Minimum value of SQRTW        is   0.00
  Minimum value of RATIO        is  -3.00
;
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 130220) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 231 54 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
# end of PLATON_SQD.SQF 
####################################################################### 
# 
# 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_Leon200323
_database_code_depnum_ccdc_archive 'CCDC 2346953'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H48 Al F15 Mo N4 P4'
_chemical_formula_sum            'C38 H48 Al F15 Mo N4 P4'
_chemical_formula_weight         1092.61

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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0871(4)
_cell_length_b                   16.7971(3)
_cell_length_c                   23.8312(4)
_cell_angle_alpha                87.584(2)
_cell_angle_beta                 85.376(3)
_cell_angle_gamma                73.657(2)
_cell_volume                     4626.84(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23750
_cell_measurement_theta_min      2.7320
_cell_measurement_theta_max      75.0420

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030

_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2216
_exptl_absorpt_coefficient_mu    4.664
_exptl_absorpt_correction_T_min  0.56103
_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            81366
_diffrn_reflns_av_R_equivalents  0.1259
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         65.08
_reflns_number_total             15754
_reflns_number_gt                11432
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0702P)²+19.3776P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15754
_refine_ls_number_parameters     1151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1792
_refine_ls_wR_factor_gt          0.1659
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C51 C 0.2984(5) 0.3423(4) 1.0145(3) 0.0323(14) Uani 1 1 d . . .
C52 C 0.1286(6) 0.4479(4) 0.8738(3) 0.0370(15) Uani 1 1 d . . .
C53 C 0.7489(6) -0.2155(4) 0.5242(3) 0.0430(17) Uani 1 1 d . . .
C54 C 0.2387(6) 0.5681(4) 0.8579(3) 0.0395(16) Uani 1 1 d . . .
C55 C 0.1791(5) 0.2384(4) 1.0593(3) 0.0377(16) Uani 1 1 d . . .
C56 C 0.2767(5) 0.3406(4) 1.0710(3) 0.0351(15) Uani 1 1 d . . .
C57 C 0.2670(5) 0.2927(4) 0.9770(3) 0.0342(15) Uani 1 1 d . . .
C58 C 0.7419(6) -0.2881(4) 0.6590(3) 0.0413(16) Uani 1 1 d . . .
C59 C 0.5493(5) 0.1714(4) 1.0135(3) 0.0363(15) Uani 1 1 d . . .
H59A H 0.5235 0.2328 1.0145 0.044 Uiso 1 1 calc R . .
H59B H 0.5049 0.1543 0.9854 0.044 Uiso 1 1 calc R . .
C60 C 0.6880(6) 0.0522(4) 0.6529(3) 0.0393(16) Uani 1 1 d . . .
C61 C 0.7042(6) -0.0892(4) 0.6264(3) 0.0379(15) Uani 1 1 d . . .
C62 C 0.2805(5) 0.2228(4) 0.8460(3) 0.0351(15) Uani 1 1 d . . .
C63 C 0.1200(6) 0.5893(4) 0.8600(3) 0.0430(17) Uani 1 1 d . . .
C64 C 0.6309(6) 0.0649(4) 0.8111(3) 0.0408(16) Uani 1 1 d . . .
H64A H 0.5542 0.1034 0.8216 0.049 Uiso 1 1 calc R . .
H64B H 0.6604 0.0861 0.7753 0.049 Uiso 1 1 calc R . .
C65 C 0.6752(6) -0.2737(4) 0.4482(4) 0.0461(18) Uani 1 1 d . . .
C66 C 0.0639(6) 0.5281(4) 0.8675(3) 0.0401(16) Uani 1 1 d . . .
C67 C 0.6159(6) 0.3830(4) 1.0281(3) 0.0448(17) Uani 1 1 d . . .
H67A H 0.5968 0.3300 1.0300 0.067 Uiso 1 1 calc R . .
H67B H 0.5526 0.4255 1.0469 0.067 Uiso 1 1 calc R . .
H67C H 0.6871 0.3770 1.0469 0.067 Uiso 1 1 calc R . .
C68 C 0.2467(5) 0.4224(4) 0.8742(3) 0.0336(14) Uani 1 1 d . . .
C69 C 0.6808(6) -0.2687(4) 0.7105(3) 0.0417(16) Uani 1 1 d . . .
C70 C 0.7910(6) -0.1705(4) 0.4821(3) 0.0447(17) Uani 1 1 d . . .
C71 C 0.5843(6) -0.0658(4) 0.6315(3) 0.0406(16) Uani 1 1 d . . .
C72 C 0.8791(6) 0.3365(4) 0.9690(3) 0.0401(16) Uani 1 1 d . . .
H72A H 0.8753 0.3007 1.0028 0.048 Uiso 1 1 calc R . .
H72B H 0.9507 0.3091 0.9460 0.048 Uiso 1 1 calc R . .
C73 C 0.2041(6) 0.2427(4) 1.0023(3) 0.0373(15) Uani 1 1 d . . .
C74 C 0.8638(6) -0.0097(4) 0.8445(3) 0.0412(16) Uani 1 1 d . . .
H74A H 0.9157 -0.0177 0.8755 0.049 Uiso 1 1 calc R . .
H74B H 0.8461 -0.0630 0.8396 0.049 Uiso 1 1 calc R . .
C75 C 0.3000(6) 0.4858(4) 0.8650(3) 0.0365(15) Uani 1 1 d . . .
C76 C 0.2192(6) 0.2437(4) 0.7984(3) 0.0422(17) Uani 1 1 d . . .
C77 C 0.2159(6) 0.2864(4) 1.0951(3) 0.0366(15) Uani 1 1 d . . .
C78 C 0.8514(6) 0.2223(4) 0.7432(3) 0.0398(16) Uani 1 1 d . . .
H78A H 0.9300 0.1949 0.7551 0.048 Uiso 1 1 calc R . .
H78B H 0.8178 0.1779 0.7331 0.048 Uiso 1 1 calc R . .
C79 C 0.7276(6) 0.0275(4) 0.9795(3) 0.0391(16) Uani 1 1 d . . .
H79A H 0.8116 -0.0007 0.9774 0.047 Uiso 1 1 calc R . .
H79B H 0.6908 0.0044 1.0124 0.047 Uiso 1 1 calc R . .
C80 C 1.1537(6) -0.1058(4) 0.6675(3) 0.0401(16) Uani 1 1 d . . .
H80A H 1.0716 -0.0909 0.6589 0.048 Uiso 1 1 calc R . .
H80B H 1.1608 -0.0716 0.6991 0.048 Uiso 1 1 calc R . .
C81 C 0.2196(6) 0.1051(4) 0.7823(3) 0.0442(18) Uani 1 1 d . . .
C82 C 0.7216(7) -0.2291(5) 0.4080(3) 0.052(2) Uani 1 1 d . . .
C83 C 0.6308(6) 0.3370(4) 0.7743(3) 0.0405(16) Uani 1 1 d . . .
H83A H 0.5806 0.3710 0.8044 0.049 Uiso 1 1 calc R . .
H83B H 0.6505 0.3755 0.7451 0.049 Uiso 1 1 calc R . .
C84 C 0.2825(6) 0.0794(4) 0.8289(3) 0.0443(17) Uani 1 1 d . . .
C85 C 0.8913(6) 0.4192(4) 0.9888(3) 0.0442(17) Uani 1 1 d . . .
H85A H 0.8882 0.4577 0.9565 0.066 Uiso 1 1 calc R . .
H85B H 0.9654 0.4097 1.0055 0.066 Uiso 1 1 calc R . .
H85C H 0.8280 0.4429 1.0169 0.066 Uiso 1 1 calc R . .
C86 C 0.5633(6) 0.2862(4) 0.7484(3) 0.0441(17) Uani 1 1 d . . .
H86A H 0.6070 0.2594 0.7145 0.066 Uiso 1 1 calc R . .
H86B H 0.4885 0.3226 0.7383 0.066 Uiso 1 1 calc R . .
H86C H 0.5506 0.2436 0.7756 0.066 Uiso 1 1 calc R . .
C87 C 0.1874(6) 0.1875(5) 0.7675(3) 0.0441(17) Uani 1 1 d . . .
C88 C 0.6881(6) -0.2664(4) 0.5038(4) 0.0482(19) Uani 1 1 d . . .
C89 C 0.7701(6) -0.3719(4) 0.6472(3) 0.0452(17) Uani 1 1 d . . .
C90 C 1.3660(7) -0.1635(4) 0.5178(3) 0.0483(18) Uani 1 1 d . . .
H90A H 1.4310 -0.1958 0.5396 0.058 Uiso 1 1 calc R . .
H90B H 1.3688 -0.1940 0.4829 0.058 Uiso 1 1 calc R . .
C91 C 0.5165(6) 0.0117(4) 0.6462(3) 0.0456(17) Uani 1 1 d . . .
C92 C 0.7518(6) -0.0262(4) 0.6373(3) 0.0378(15) Uani 1 1 d . . .
C93 C 0.6762(6) 0.0123(4) 0.9256(3) 0.0388(16) Uani 1 1 d . . .
H93A H 0.5908 0.0314 0.9305 0.047 Uiso 1 1 calc R . .
H93B H 0.6994 -0.0478 0.9180 0.047 Uiso 1 1 calc R . .
C94 C 0.3107(6) 0.1396(4) 0.8589(3) 0.0390(16) Uani 1 1 d . . .
C95 C 1.1182(7) -0.0971(5) 0.5168(3) 0.0502(19) Uani 1 1 d . . .
H95A H 1.0420 -0.0921 0.5373 0.060 Uiso 1 1 calc R . .
H95B H 1.1290 -0.0408 0.5132 0.060 Uiso 1 1 calc R . .
C96 C 0.8361(6) 0.3562(4) 0.8161(3) 0.0405(16) Uani 1 1 d . . .
H96A H 0.9182 0.3300 0.8228 0.049 Uiso 1 1 calc R . .
H96B H 0.8329 0.3932 0.7824 0.049 Uiso 1 1 calc R . .
C97 C 0.7769(6) 0.1437(4) 1.0515(3) 0.0406(16) Uani 1 1 d . . .
H97A H 0.7543 0.2016 1.0647 0.049 Uiso 1 1 calc R . .
H97B H 0.7502 0.1092 1.0814 0.049 Uiso 1 1 calc R . .
C98 C 1.3876(7) -0.0794(5) 0.5012(4) 0.054(2) Uani 1 1 d . . .
H98A H 1.3255 -0.0469 0.4787 0.082 Uiso 1 1 calc R . .
H98B H 1.4619 -0.0886 0.4791 0.082 Uiso 1 1 calc R . .
H98C H 1.3891 -0.0491 0.5353 0.082 Uiso 1 1 calc R . .
C99 C 0.6332(6) 0.4085(4) 0.9671(3) 0.0436(17) Uani 1 1 d . . .
H99A H 0.6443 0.4648 0.9657 0.052 Uiso 1 1 calc R . .
H99B H 0.5622 0.4117 0.9482 0.052 Uiso 1 1 calc R . .
C100 C 1.0695(7) -0.4254(4) 0.6966(3) 0.0480(18) Uani 1 1 d . . .
H10A H 1.0878 -0.4022 0.7310 0.058 Uiso 1 1 calc R . .
H10B H 0.9982 -0.3861 0.6836 0.058 Uiso 1 1 calc R . .
C101 C 0.6457(6) -0.3248(4) 0.7469(3) 0.0426(17) Uani 1 1 d . . .
C102 C 1.2235(7) -0.4803(4) 0.5328(4) 0.054(2) Uani 1 1 d . . .
H10C H 1.1986 -0.5081 0.5023 0.065 Uiso 1 1 calc R . .
H10D H 1.3069 -0.5065 0.5365 0.065 Uiso 1 1 calc R . .
C103 C 1.2280(6) -0.0894(4) 0.6158(3) 0.0439(17) Uani 1 1 d . . .
H10E H 1.3077 -0.0959 0.6263 0.053 Uiso 1 1 calc R . .
H10F H 1.1963 -0.0316 0.6020 0.053 Uiso 1 1 calc R . .
C104 C 0.7746(6) 0.4068(4) 0.8673(3) 0.0396(16) Uani 1 1 d . . .
H10G H 0.6980 0.4421 0.8574 0.047 Uiso 1 1 calc R . .
H10H H 0.8204 0.4437 0.8778 0.047 Uiso 1 1 calc R . .
C105 C 0.7804(7) -0.1764(4) 0.4259(3) 0.0462(18) Uani 1 1 d . . .
C106 C 0.9847(7) -0.2055(5) 0.7427(3) 0.053(2) Uani 1 1 d . . .
H10I H 0.9553 -0.1500 0.7258 0.080 Uiso 1 1 calc R . .
H10J H 0.9427 -0.2086 0.7792 0.080 Uiso 1 1 calc R . .
H10K H 0.9737 -0.2471 0.7178 0.080 Uiso 1 1 calc R . .
C107 C 0.6134(8) -0.0203(5) 0.7999(3) 0.056(2) Uani 1 1 d . . .
H10L H 0.6879 -0.0591 0.7881 0.084 Uiso 1 1 calc R . .
H10M H 0.5601 -0.0143 0.7702 0.084 Uiso 1 1 calc R . .
H10N H 0.5811 -0.0416 0.8345 0.084 Uiso 1 1 calc R . .
C108 C 0.9072(6) 0.1138(5) 1.0433(4) 0.053(2) Uani 1 1 d . . .
H10O H 0.9309 0.0547 1.0341 0.080 Uiso 1 1 calc R . .
H10P H 0.9409 0.1216 1.0780 0.080 Uiso 1 1 calc R . .
H10Q H 0.9342 0.1455 1.0124 0.080 Uiso 1 1 calc R . .
C109 C 0.5693(7) 0.0711(4) 0.6570(3) 0.0480(18) Uani 1 1 d . . .
C110 C 1.1149(7) -0.2222(5) 0.7509(3) 0.0499(19) Uani 1 1 d . . .
H11A H 1.1434 -0.2782 0.7682 0.060 Uiso 1 1 calc R . .
H11B H 1.1244 -0.1815 0.7777 0.060 Uiso 1 1 calc R . .
C111 C 0.6735(7) -0.4064(4) 0.7320(3) 0.0487(19) Uani 1 1 d . . .
C112 C 1.1555(7) -0.4903(4) 0.5877(4) 0.052(2) Uani 1 1 d . . .
H11C H 1.1772 -0.5494 0.5999 0.063 Uiso 1 1 calc R . .
H11D H 1.0719 -0.4732 0.5819 0.063 Uiso 1 1 calc R . .
C113 C 0.7377(7) -0.4301(4) 0.6819(4) 0.0505(19) Uani 1 1 d . . .
C114 C 0.5157(6) 0.1382(5) 1.0710(3) 0.0499(19) Uani 1 1 d . . .
H11E H 0.5490 0.0779 1.0728 0.075 Uiso 1 1 calc R . .
H11F H 0.4313 0.1516 1.0766 0.075 Uiso 1 1 calc R . .
H11G H 0.5453 0.1638 1.1005 0.075 Uiso 1 1 calc R . .
C115 C 0.9273(7) 0.0104(4) 0.7912(3) 0.051(2) Uani 1 1 d . . .
H11H H 0.8808 0.0115 0.7592 0.077 Uiso 1 1 calc R . .
H11I H 1.0016 -0.0320 0.7854 0.077 Uiso 1 1 calc R . .
H11J H 0.9409 0.0648 0.7944 0.077 Uiso 1 1 calc R . .
C116 C 1.0483(7) -0.3412(5) 0.4909(4) 0.056(2) Uani 1 1 d . . .
H11K H 0.9956 -0.3481 0.5235 0.067 Uiso 1 1 calc R . .
H11L H 1.0265 -0.2814 0.4803 0.067 Uiso 1 1 calc R . .
C117 C 0.8636(7) 0.2748(5) 0.6897(3) 0.0525(19) Uani 1 1 d . . .
H11M H 0.7870 0.3010 0.6763 0.079 Uiso 1 1 calc R . .
H11N H 0.9118 0.2389 0.6604 0.079 Uiso 1 1 calc R . .
H11O H 0.8998 0.3177 0.6983 0.079 Uiso 1 1 calc R . .
C118 C 1.1160(8) -0.1287(5) 0.4581(4) 0.060(2) Uani 1 1 d . . .
H11P H 1.1920 -0.1362 0.4379 0.090 Uiso 1 1 calc R . .
H11Q H 1.0573 -0.0883 0.4375 0.090 Uiso 1 1 calc R . .
H11R H 1.0973 -0.1819 0.4611 0.090 Uiso 1 1 calc R . .
C119 C 1.0411(8) -0.5070(5) 0.7136(4) 0.062(2) Uani 1 1 d . . .
H11S H 1.0200 -0.5307 0.6806 0.092 Uiso 1 1 calc R . .
H11T H 0.9764 -0.4962 0.7424 0.092 Uiso 1 1 calc R . .
H11U H 1.1089 -0.5463 0.7288 0.092 Uiso 1 1 calc R . .
C120 C 1.3130(7) -0.5015(5) 0.6695(4) 0.056(2) Uani 1 1 d . . .
H12A H 1.2927 -0.5534 0.6805 0.067 Uiso 1 1 calc R . .
H12B H 1.3748 -0.5145 0.6387 0.067 Uiso 1 1 calc R . .
C121 C 1.3596(8) -0.4718(5) 0.7197(4) 0.063(2) Uani 1 1 d . . .
H12C H 1.3883 -0.4241 0.7081 0.094 Uiso 1 1 calc R . .
H12D H 1.4230 -0.5168 0.7335 0.094 Uiso 1 1 calc R . .
H12E H 1.2977 -0.4555 0.7496 0.094 Uiso 1 1 calc R . .
C122 C 1.0251(8) -0.3864(6) 0.4439(4) 0.070(3) Uani 1 1 d . . .
H12F H 1.0732 -0.3781 0.4103 0.105 Uiso 1 1 calc R . .
H12G H 0.9433 -0.3655 0.4363 0.105 Uiso 1 1 calc R . .
H12H H 1.0433 -0.4457 0.4537 0.105 Uiso 1 1 calc R . .
C123 C 1.2824(7) -0.3698(5) 0.4496(4) 0.062(2) Uani 1 1 d . . .
H12I H 1.2606 -0.4061 0.4234 0.075 Uiso 1 1 calc R . .
H12J H 1.2629 -0.3130 0.4329 0.075 Uiso 1 1 calc R . .
C124 C 1.3442(7) -0.2252(4) 0.7159(3) 0.052(2) Uani 1 1 d . . .
H12K H 1.3667 -0.2785 0.7372 0.063 Uiso 1 1 calc R . .
H12L H 1.4026 -0.2282 0.6839 0.063 Uiso 1 1 calc R . .
C125 C 1.4107(8) -0.3996(6) 0.4547(5) 0.079(3) Uani 1 1 d . . .
H12M H 1.4323 -0.3671 0.4831 0.119 Uiso 1 1 calc R . .
H12N H 1.4512 -0.3927 0.4183 0.119 Uiso 1 1 calc R . .
H12O H 1.4324 -0.4583 0.4662 0.119 Uiso 1 1 calc R . .
C126 C 1.3505(8) -0.1565(5) 0.7543(4) 0.070(3) Uani 1 1 d . . .
H12P H 1.3369 -0.1040 0.7329 0.104 Uiso 1 1 calc R . .
H12Q H 1.4271 -0.1703 0.7691 0.104 Uiso 1 1 calc R . .
H12R H 1.2914 -0.1510 0.7857 0.104 Uiso 1 1 calc R . .
N1 N 0.5770(5) 0.2501(3) 0.8929(2) 0.0305(11) Uani 1 1 d . . .
N2 N 0.4773(5) 0.2796(3) 0.8914(2) 0.0383(13) Uani 1 1 d . . .
N3 N 0.9191(5) 0.1568(3) 0.8950(2) 0.0361(12) Uani 1 1 d . . .
N4 N 1.0134(6) 0.1302(4) 0.8928(3) 0.0538(17) Uani 1 1 d . . .
N5 N 1.0428(5) -0.2515(3) 0.6024(2) 0.0351(12) Uani 1 1 d . . .
N6 N 0.9427(6) -0.2245(4) 0.6027(3) 0.0483(15) Uani 1 1 d . . .
N7 N 1.3856(5) -0.3452(4) 0.6028(3) 0.0452(14) Uani 1 1 d . . .
N8 N 1.4786(6) -0.3758(4) 0.6065(3) 0.0620(19) Uani 1 1 d . . .
F5 F 0.3600(3) 0.3951(2) 0.99344(16) 0.0409(9) Uani 1 1 d . . .
F6 F 0.4153(3) 0.4691(2) 0.86375(17) 0.0442(9) Uani 1 1 d . . .
F7 F 0.0691(3) 0.3890(2) 0.88306(17) 0.0425(9) Uani 1 1 d . . .
F8 F 0.2916(4) 0.6280(2) 0.84772(18) 0.0506(10) Uani 1 1 d . . .
F9 F 0.0569(4) 0.6688(2) 0.85533(19) 0.0543(11) Uani 1 1 d . . .
F10 F 0.3117(3) 0.3895(2) 1.10559(17) 0.0461(10) Uani 1 1 d . . .
F11 F 0.7393(4) 0.1111(2) 0.66405(19) 0.0525(11) Uani 1 1 d . . .
F12 F 0.1951(3) 0.2812(3) 1.15074(17) 0.0486(10) Uani 1 1 d . . .
F13 F 0.1638(3) 0.1928(2) 0.97052(18) 0.0465(10) Uani 1 1 d . . .
F14 F 0.6507(4) -0.1886(2) 0.72795(18) 0.0538(11) Uani 1 1 d . . .
F15 F -0.0524(3) 0.5485(2) 0.86833(19) 0.0517(11) Uani 1 1 d . . .
F16 F 0.5293(3) -0.1240(2) 0.62151(19) 0.0492(10) Uani 1 1 d . . .
F17 F 0.1859(4) 0.3235(2) 0.77989(18) 0.0531(11) Uani 1 1 d . . .
F18 F 0.1181(3) 0.1865(2) 1.08250(19) 0.0505(10) Uani 1 1 d . . .
F19 F 0.8513(4) -0.1175(2) 0.49728(18) 0.0519(10) Uani 1 1 d . . .
F20 F 0.8335(4) -0.3986(2) 0.59841(19) 0.0549(11) Uani 1 1 d . . .
F21 F 0.8686(3) -0.0407(2) 0.63373(19) 0.0508(11) Uani 1 1 d . . .
F22 F 0.1899(4) 0.0492(3) 0.7526(2) 0.0609(12) Uani 1 1 d . . .
F23 F 0.6420(4) -0.4626(3) 0.7660(2) 0.0625(12) Uani 1 1 d . . .
F24 F 0.6390(4) -0.3126(3) 0.5411(2) 0.0576(11) Uani 1 1 d . . .
F25 F 0.3135(4) -0.0009(2) 0.8445(2) 0.0594(12) Uani 1 1 d . . .
F26 F 0.7668(4) -0.5107(2) 0.6669(2) 0.0638(13) Uani 1 1 d . . .
F27 F 0.7123(4) -0.2374(3) 0.35352(19) 0.0626(12) Uani 1 1 d . . .
F28 F 0.3998(3) 0.0302(3) 0.6508(2) 0.0659(14) Uani 1 1 d . . .
F29 F 0.5057(4) 0.1475(3) 0.6723(2) 0.0719(15) Uani 1 1 d . . .
F40 F 0.3727(3) 0.1105(2) 0.90484(18) 0.0468(10) Uani 1 1 d . . .
F41 F 0.5850(4) -0.3010(3) 0.79572(18) 0.0539(11) Uani 1 1 d . . .
F42 F 0.6165(4) -0.3251(3) 0.4314(2) 0.0634(12) Uani 1 1 d . . .
F43 F 0.8293(4) -0.1315(3) 0.38750(19) 0.0612(12) Uani 1 1 d . . .
F49 F 0.1234(4) 0.2127(3) 0.72264(18) 0.0579(11) Uani 1 1 d . . .
P1 P 0.70314(14) 0.14018(10) 0.98776(7) 0.0324(4) Uani 1 1 d . . .
P2 P 0.72808(14) 0.06930(9) 0.86523(7) 0.0327(4) Uani 1 1 d . . .
P3 P 0.76432(14) 0.27558(10) 0.80411(7) 0.0337(4) Uani 1 1 d . . .
P4 P 0.75598(14) 0.33860(10) 0.92808(7) 0.0331(4) Uani 1 1 d . . .
P5 P 1.18552(16) -0.42618(10) 0.64304(8) 0.0421(4) Uani 1 1 d . . .
P6 P 1.19838(16) -0.36867(11) 0.51524(8) 0.0435(4) Uani 1 1 d . . .
P7 P 1.20351(16) -0.21617(10) 0.68693(8) 0.0407(4) Uani 1 1 d . . .
P8 P 1.23087(16) -0.16225(10) 0.55912(8) 0.0387(4) Uani 1 1 d . . .
Mo1 Mo 0.73668(4) 0.20576(3) 0.89559(2) 0.02942(14) Uani 1 1 d . . .
Mo2 Mo 1.20339(5) -0.29363(3) 0.60139(2) 0.03472(15) Uani 1 1 d . . .
Al1 Al 0.31884(16) 0.30325(11) 0.89534(8) 0.0333(4) Uani 1 1 d . . .
Al2 Al 0.78463(17) -0.20528(12) 0.60410(9) 0.0406(5) 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
C51 C56 1.352(9) . ?
C51 F5 1.368(7) . ?
C51 C57 1.390(9) . ?
C52 C66 1.362(9) . ?
C52 C68 1.371(9) . ?
C52 F7 1.379(7) . ?
C53 C70 1.382(10) . ?
C53 C88 1.398(10) . ?
C53 Al2 2.011(8) . ?
C54 F8 1.339(8) . ?
C54 C63 1.375(10) . ?
C54 C75 1.383(9) . ?
C55 F18 1.365(7) . ?
C55 C73 1.372(10) . ?
C55 C77 1.378(10) . ?
C56 F10 1.357(7) . ?
C56 C77 1.402(9) . ?
C57 C73 1.373(9) . ?
C57 Al1 2.012(7) . ?
C58 C69 1.381(10) . ?
C58 C89 1.388(9) . ?
C58 Al2 2.014(7) . ?
C59 C114 1.525(10) . ?
C59 P1 1.845(6) . ?
C60 F11 1.352(7) . ?
C60 C109 1.375(10) . ?
C60 C92 1.376(9) . ?
C61 C92 1.380(9) . ?
C61 C71 1.388(10) . ?
C61 Al2 1.992(7) . ?
C62 C94 1.369(9) . ?
C62 C76 1.384(10) . ?
C62 Al1 2.000(7) . ?
C63 F9 1.344(7) . ?
C63 C66 1.380(10) . ?
C64 C107 1.540(9) . ?
C64 P2 1.831(7) . ?
C65 F42 1.352(8) . ?
C65 C88 1.360(11) . ?
C65 C82 1.371(11) . ?
C66 F15 1.348(8) . ?
C67 C99 1.513(10) . ?
C68 C75 1.393(9) . ?
C68 Al1 2.006(6) . ?
C69 F14 1.367(8) . ?
C69 C101 1.384(10) . ?
C70 C105 1.366(11) . ?
C70 F19 1.373(8) . ?
C71 F16 1.364(7) . ?
C71 C91 1.371(10) . ?
C72 C85 1.535(9) . ?
C72 P4 1.836(7) . ?
C73 F13 1.361(7) . ?
C74 C115 1.505(10) . ?
C74 P2 1.843(7) . ?
C75 F6 1.340(7) . ?
C76 F17 1.352(8) . ?
C76 C87 1.375(10) . ?
C77 F12 1.333(7) . ?
C78 C117 1.542(10) . ?
C78 P3 1.829(7) . ?
C79 C93 1.531(10) . ?
C79 P1 1.848(6) . ?
C80 C103 1.526(10) . ?
C80 P7 1.833(7) . ?
C81 F22 1.340(8) . ?
C81 C87 1.367(10) . ?
C81 C84 1.380(11) . ?
C82 F27 1.329(9) . ?
C82 C105 1.381(11) . ?
C83 C86 1.515(9) . ?
C83 P3 1.833(7) . ?
C84 F25 1.341(8) . ?
C84 C94 1.394(10) . ?
C87 F49 1.354(8) . ?
C88 F24 1.364(8) . ?
C89 F20 1.359(8) . ?
C89 C113 1.374(11) . ?
C90 C98 1.537(10) . ?
C90 P8 1.833(8) . ?
C91 F28 1.353(8) . ?
C91 C109 1.370(10) . ?
C92 F21 1.360(8) . ?
C93 P2 1.859(7) . ?
C94 F40 1.371(8) . ?
C95 C118 1.522(11) . ?
C95 P8 1.833(7) . ?
C96 C104 1.533(10) . ?
C96 P3 1.844(6) . ?
C97 C108 1.511(10) . ?
C97 P1 1.834(7) . ?
C99 P4 1.826(7) . ?
C100 C119 1.536(10) . ?
C100 P5 1.816(8) . ?
C101 F41 1.338(8) . ?
C101 C111 1.372(10) . ?
C102 C112 1.517(11) . ?
C102 P6 1.848(7) . ?
C103 P8 1.853(7) . ?
C104 P4 1.848(7) . ?
C105 F43 1.365(8) . ?
C106 C110 1.545(11) . ?
C109 F29 1.345(8) . ?
C110 P7 1.808(8) . ?
C111 F23 1.334(8) . ?
C111 C113 1.380(11) . ?
C112 P5 1.857(8) . ?
C113 F26 1.355(8) . ?
C116 C122 1.466(12) . ?
C116 P6 1.876(8) . ?
C120 C121 1.520(11) . ?
C120 P5 1.834(8) . ?
C123 C125 1.504(12) . ?
C123 P6 1.793(9) . ?
C124 C126 1.526(10) . ?
C124 P7 1.851(8) . ?
N1 N2 1.170(7) . ?
N1 Mo1 1.868(5) . ?
N2 Al1 1.838(6) . ?
N3 N4 1.098(8) . ?
N3 Mo1 2.124(6) . ?
N5 N6 1.165(8) . ?
N5 Mo2 1.869(5) . ?
N6 Al2 1.844(7) . ?
N7 N8 1.106(8) . ?
N7 Mo2 2.130(6) . ?
P1 Mo1 2.4712(17) . ?
P2 Mo1 2.4646(16) . ?
P3 Mo1 2.4754(18) . ?
P4 Mo1 2.4700(16) . ?
P5 Mo2 2.4575(18) . ?
P6 Mo2 2.4677(19) . ?
P7 Mo2 2.4643(19) . ?
P8 Mo2 2.4831(17) . ?

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
C56 C51 F5 116.5(5) . . ?
C56 C51 C57 125.3(6) . . ?
F5 C51 C57 118.1(6) . . ?
C66 C52 C68 125.1(6) . . ?
C66 C52 F7 116.7(6) . . ?
C68 C52 F7 118.1(6) . . ?
C70 C53 C88 112.9(7) . . ?
C70 C53 Al2 119.0(5) . . ?
C88 C53 Al2 128.1(6) . . ?
F8 C54 C63 118.7(6) . . ?
F8 C54 C75 121.9(6) . . ?
C63 C54 C75 119.3(6) . . ?
F18 C55 C73 121.6(6) . . ?
F18 C55 C77 117.8(6) . . ?
C73 C55 C77 120.6(6) . . ?
C51 C56 F10 122.5(6) . . ?
C51 C56 C77 119.0(6) . . ?
F10 C56 C77 118.5(6) . . ?
C73 C57 C51 113.6(6) . . ?
C73 C57 Al1 129.6(5) . . ?
C51 C57 Al1 116.9(5) . . ?
C69 C58 C89 113.2(6) . . ?
C69 C58 Al2 124.9(5) . . ?
C89 C58 Al2 121.8(6) . . ?
C114 C59 P1 118.1(5) . . ?
F11 C60 C109 119.3(6) . . ?
F11 C60 C92 121.5(6) . . ?
C109 C60 C92 119.1(6) . . ?
C92 C61 C71 113.7(6) . . ?
C92 C61 Al2 128.6(5) . . ?
C71 C61 Al2 117.6(5) . . ?
C94 C62 C76 113.8(6) . . ?
C94 C62 Al1 120.9(5) . . ?
C76 C62 Al1 125.3(5) . . ?
F9 C63 C54 121.2(6) . . ?
F9 C63 C66 119.0(6) . . ?
C54 C63 C66 119.7(6) . . ?
C107 C64 P2 117.5(5) . . ?
F42 C65 C88 120.7(7) . . ?
F42 C65 C82 118.6(7) . . ?
C88 C65 C82 120.7(7) . . ?
F15 C66 C52 121.7(6) . . ?
F15 C66 C63 119.8(6) . . ?
C52 C66 C63 118.5(6) . . ?
C52 C68 C75 114.5(6) . . ?
C52 C68 Al1 116.9(5) . . ?
C75 C68 Al1 128.3(5) . . ?
F14 C69 C58 119.1(6) . . ?
F14 C69 C101 115.8(6) . . ?
C58 C69 C101 125.1(6) . . ?
C105 C70 F19 117.0(6) . . ?
C105 C70 C53 124.8(7) . . ?
F19 C70 C53 118.1(7) . . ?
F16 C71 C91 117.3(6) . . ?
F16 C71 C61 118.0(6) . . ?
C91 C71 C61 124.7(6) . . ?
C85 C72 P4 118.2(5) . . ?
F13 C73 C55 116.0(6) . . ?
F13 C73 C57 120.2(6) . . ?
C55 C73 C57 123.8(6) . . ?
C115 C74 P2 115.0(5) . . ?
F6 C75 C54 116.7(6) . . ?
F6 C75 C68 120.5(6) . . ?
C54 C75 C68 122.8(6) . . ?
F17 C76 C87 115.9(6) . . ?
F17 C76 C62 120.2(6) . . ?
C87 C76 C62 123.9(7) . . ?
F12 C77 C55 121.3(6) . . ?
F12 C77 C56 121.1(6) . . ?
C55 C77 C56 117.6(6) . . ?
C117 C78 P3 117.7(5) . . ?
C93 C79 P1 109.5(4) . . ?
C103 C80 P7 108.5(5) . . ?
F22 C81 C87 120.9(7) . . ?
F22 C81 C84 119.7(7) . . ?
C87 C81 C84 119.4(6) . . ?
F27 C82 C65 121.3(7) . . ?
F27 C82 C105 120.9(7) . . ?
C65 C82 C105 117.8(8) . . ?
C86 C83 P3 114.5(5) . . ?
F25 C84 C81 120.2(6) . . ?
F25 C84 C94 121.8(7) . . ?
C81 C84 C94 117.9(6) . . ?
F49 C87 C81 119.2(6) . . ?
F49 C87 C76 120.8(7) . . ?
C81 C87 C76 120.0(7) . . ?
C65 C88 F24 117.1(7) . . ?
C65 C88 C53 123.9(7) . . ?
F24 C88 C53 118.9(7) . . ?
F20 C89 C113 117.6(6) . . ?
F20 C89 C58 118.4(7) . . ?
C113 C89 C58 124.0(7) . . ?
C98 C90 P8 117.5(5) . . ?
F28 C91 C109 119.7(6) . . ?
F28 C91 C71 121.7(6) . . ?
C109 C91 C71 118.6(7) . . ?
F21 C92 C60 116.1(6) . . ?
F21 C92 C61 119.8(6) . . ?
C60 C92 C61 124.0(6) . . ?
C79 C93 P2 110.0(5) . . ?
C62 C94 F40 119.7(6) . . ?
C62 C94 C84 125.1(7) . . ?
F40 C94 C84 115.3(6) . . ?
C118 C95 P8 114.9(6) . . ?
C104 C96 P3 109.2(5) . . ?
C108 C97 P1 113.9(5) . . ?
C67 C99 P4 114.3(5) . . ?
C119 C100 P5 119.3(6) . . ?
F41 C101 C111 119.6(6) . . ?
F41 C101 C69 121.6(6) . . ?
C111 C101 C69 118.8(7) . . ?
C112 C102 P6 109.4(5) . . ?
C80 C103 P8 110.7(5) . . ?
C96 C104 P4 111.3(4) . . ?
F43 C105 C70 120.2(7) . . ?
F43 C105 C82 120.0(7) . . ?
C70 C105 C82 119.8(7) . . ?
F29 C109 C91 120.3(7) . . ?
F29 C109 C60 119.9(6) . . ?
C91 C109 C60 119.8(6) . . ?
C106 C110 P7 114.5(5) . . ?
F23 C111 C101 120.8(7) . . ?
F23 C111 C113 120.3(6) . . ?
C101 C111 C113 118.8(7) . . ?
C102 C112 P5 110.4(5) . . ?
F26 C113 C89 120.5(7) . . ?
F26 C113 C111 119.5(7) . . ?
C89 C113 C111 119.9(6) . . ?
C122 C116 P6 119.0(6) . . ?
C121 C120 P5 114.0(5) . . ?
C125 C123 P6 113.8(7) . . ?
C126 C124 P7 117.3(6) . . ?
N2 N1 Mo1 178.6(5) . . ?
N1 N2 Al1 167.3(5) . . ?
N4 N3 Mo1 177.3(6) . . ?
N6 N5 Mo2 179.3(6) . . ?
N5 N6 Al2 167.7(5) . . ?
N8 N7 Mo2 174.9(6) . . ?
C97 P1 C59 102.7(3) . . ?
C97 P1 C79 102.2(3) . . ?
C59 P1 C79 100.8(3) . . ?
C97 P1 Mo1 126.1(2) . . ?
C59 P1 Mo1 112.0(2) . . ?
C79 P1 Mo1 109.8(2) . . ?
C64 P2 C74 104.3(3) . . ?
C64 P2 C93 102.6(3) . . ?
C74 P2 C93 98.8(3) . . ?
C64 P2 Mo1 119.1(2) . . ?
C74 P2 Mo1 119.1(2) . . ?
C93 P2 Mo1 109.9(2) . . ?
C78 P3 C83 103.6(3) . . ?
C78 P3 C96 102.0(3) . . ?
C83 P3 C96 101.7(3) . . ?
C78 P3 Mo1 123.7(2) . . ?
C83 P3 Mo1 115.0(2) . . ?
C96 P3 Mo1 108.1(2) . . ?
C99 P4 C72 103.7(3) . . ?
C99 P4 C104 99.8(3) . . ?
C72 P4 C104 102.7(3) . . ?
C99 P4 Mo1 119.1(2) . . ?
C72 P4 Mo1 118.4(2) . . ?
C104 P4 Mo1 110.4(2) . . ?
C100 P5 C120 104.7(4) . . ?
C100 P5 C112 102.2(4) . . ?
C120 P5 C112 98.5(4) . . ?
C100 P5 Mo2 119.0(2) . . ?
C120 P5 Mo2 119.5(3) . . ?
C112 P5 Mo2 109.6(3) . . ?
C123 P6 C102 102.7(4) . . ?
C123 P6 C116 101.1(4) . . ?
C102 P6 C116 101.4(4) . . ?
C123 P6 Mo2 128.3(3) . . ?
C102 P6 Mo2 109.2(3) . . ?
C116 P6 Mo2 110.9(3) . . ?
C110 P7 C80 102.3(3) . . ?
C110 P7 C124 100.7(4) . . ?
C80 P7 C124 102.8(3) . . ?
C110 P7 Mo2 123.9(3) . . ?
C80 P7 Mo2 106.5(2) . . ?
C124 P7 Mo2 118.0(3) . . ?
C95 P8 C90 104.0(4) . . ?
C95 P8 C103 100.0(3) . . ?
C90 P8 C103 102.2(3) . . ?
C95 P8 Mo2 118.6(3) . . ?
C90 P8 Mo2 119.6(2) . . ?
C103 P8 Mo2 109.5(2) . . ?
N1 Mo1 N3 177.6(2) . . ?
N1 Mo1 P2 91.78(16) . . ?
N3 Mo1 P2 88.18(15) . . ?
N1 Mo1 P4 91.26(16) . . ?
N3 Mo1 P4 88.82(15) . . ?
P2 Mo1 P4 176.77(6) . . ?
N1 Mo1 P1 89.18(16) . . ?
N3 Mo1 P1 93.16(16) . . ?
P2 Mo1 P1 79.61(6) . . ?
P4 Mo1 P1 99.35(6) . . ?
N1 Mo1 P3 89.16(16) . . ?
N3 Mo1 P3 88.51(16) . . ?
P2 Mo1 P3 101.56(6) . . ?
P4 Mo1 P3 79.57(6) . . ?
P1 Mo1 P3 178.00(6) . . ?
N5 Mo2 N7 177.7(2) . . ?
N5 Mo2 P5 91.09(17) . . ?
N7 Mo2 P5 86.76(16) . . ?
N5 Mo2 P7 89.99(18) . . ?
N7 Mo2 P7 89.56(18) . . ?
P5 Mo2 P7 100.72(6) . . ?
N5 Mo2 P6 88.63(18) . . ?
N7 Mo2 P6 91.84(18) . . ?
P5 Mo2 P6 79.86(7) . . ?
P7 Mo2 P6 178.51(7) . . ?
N5 Mo2 P8 91.43(17) . . ?
N7 Mo2 P8 90.71(16) . . ?
P5 Mo2 P8 177.47(6) . . ?
P7 Mo2 P8 79.37(6) . . ?
P6 Mo2 P8 100.12(7) . . ?
N2 Al1 C62 106.9(3) . . ?
N2 Al1 C68 110.8(3) . . ?
C62 Al1 C68 113.6(3) . . ?
N2 Al1 C57 106.7(3) . . ?
C62 Al1 C57 113.6(3) . . ?
C68 Al1 C57 105.0(3) . . ?
N6 Al2 C61 110.6(3) . . ?
N6 Al2 C53 106.1(3) . . ?
C61 Al2 C53 106.6(3) . . ?
N6 Al2 C58 107.2(3) . . ?
C61 Al2 C58 111.4(3) . . ?
C53 Al2 C58 114.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        65.08
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.943
_refine_diff_density_min         -2.171
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_20231122LeonN
_database_code_depnum_ccdc_archive 'CCDC 2346961'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;


_cell_length_a                   13.6036(3)
_cell_length_b                   14.8872(2)
_cell_length_c                   22.4046(4)
_cell_angle_alpha                85.0590(13)
_cell_angle_beta                 73.4254(18)
_cell_angle_gamma                80.3608(15)
_cell_volume                     4283.91(14)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.2130 0.2455 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
W -5.4734 5.5774 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C90.50 H69 Al1 F14 N2 P5 W1 
# Dc =      1.41 Fooo =   1828.00 Mu =     41.28 M =   1816.23
# Found Formula = C70 H48 Al1 F15 N4 P4 W1 
# Dc =      1.21 FOOO =   1556.00 Mu =     39.00 M =   1564.87

_chemical_formula_sum            'C70 H48 Al F15 N4 P4 W'
_chemical_formula_moiety         'C70 H48 Al F15 N4 P4 W'
_chemical_compound_source        .
_chemical_formula_weight         1564.87


_cell_measurement_reflns_used    40136
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      78.32
_cell_measurement_temperature    100

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1556
_exptl_absorpt_coefficient_mu    3.900

# Sheldrick geometric approximatio 0.63 0.86 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)
;
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_T_max  0.86

_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_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_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 (Sheldrick, 2015)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            78604
_diffrn_reflns_av_unetI/netI     0.064
_reflns_number_total             17950
_diffrn_reflns_av_R_equivalents  0.063
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 17950 
# Theoretical number of reflections is about 38001 


_diffrn_reflns_theta_full        74.3338


_diffrn_reflns_theta_min         3.013
_diffrn_reflns_theta_max         81.888
_diffrn_measured_fraction_theta_max 0.945


_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              -16
_reflns_limit_h_max              17
_reflns_limit_k_min              -18
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -3.34
_refine_diff_density_max         4.28


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     856
_refine_ls_number_reflns         17928
_oxford_refine_ls_R_factor_ref   0.0692
_refine_ls_R_factor_all          0.0692
_refine_ls_wR_factor_ref         0.1775
_refine_ls_wR_factor_all         0.1775
_refine_ls_goodness_of_fit_ref   0.9589
_refine_ls_shift/su_max          0.0022233
_refine_ls_shift/su_mean         0.0000174


# Computed with I/sigma = -10 
_oxford_reflns_number_all        17929
_oxford_refine_ls_R_factor_all   0.0692
_oxford_refine_ls_wR_factor_all  0.1776

# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                15431
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_gt          0.1680


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² +20.99P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
W1 W 0.347326(18) 0.238859(14) 0.716069(10) 0.0298 1.0000 Uani . . . . . .
P4 P 0.44786(11) 0.22946(9) 0.79415(6) 0.0352 1.0000 Uani . . . . . .
P1 P 0.24967(11) 0.27613(9) 0.63736(6) 0.0341 1.0000 Uani . . . . . .
P3 P 0.50117(11) 0.12776(9) 0.66773(6) 0.0349 1.0000 Uani . . . . . .
P2 P 0.20560(11) 0.35494(9) 0.76881(6) 0.0337 1.0000 Uani . . . . . .
Al1 Al 0.10997(13) 0.01323(10) 0.78731(7) 0.0345 1.0000 Uani . . . . . .
F78 F 0.3210(3) -0.0874(2) 0.82890(17) 0.0472 1.0000 Uani . . . . . .
F89 F 0.1244(3) -0.1537(2) 0.69455(17) 0.0490 1.0000 Uani . . . . . .
F92 F 0.1042(3) 0.0602(2) 0.91869(16) 0.0449 1.0000 Uani . . . . . .
F87 F 0.0072(3) 0.1619(2) 0.71448(16) 0.0425 1.0000 Uani . . . . . .
F91 F -0.0673(4) 0.0033(3) 0.56514(19) 0.0615 1.0000 Uani . . . . . .
F90 F 0.0366(3) -0.1537(3) 0.60200(18) 0.0575 1.0000 Uani . . . . . .
N2 N 0.2094(4) 0.0913(3) 0.7679(2) 0.0349 1.0000 Uani . . . . . .
F80 F 0.2175(4) -0.3715(2) 0.8979(2) 0.0682 1.0000 Uani . . . . . .
F76 F -0.0044(3) -0.1474(2) 0.82080(17) 0.0499 1.0000 Uani . . . . . .
F71 F -0.2479(3) 0.1599(3) 1.01153(19) 0.0622 1.0000 Uani . . . . . .
F88 F -0.0810(3) 0.1616(3) 0.62158(19) 0.0550 1.0000 Uani . . . . . .
F73 F -0.1420(3) 0.0737(3) 0.80489(17) 0.0540 1.0000 Uani . . . . . .
F70 F -0.0488(3) 0.1215(3) 1.01882(16) 0.0545 1.0000 Uani . . . . . .
F72 F -0.2920(3) 0.1348(3) 0.9040(2) 0.0652 1.0000 Uani . . . . . .
N4 N 0.4913(4) 0.3875(3) 0.6482(2) 0.0465 1.0000 Uani . . . . . .
F77 F 0.0365(4) -0.3171(3) 0.86818(19) 0.0621 1.0000 Uani . . . . . .
N3 N 0.4410(4) 0.3381(3) 0.6720(2) 0.0358 1.0000 Uani . . . . . .
F79 F 0.3602(4) -0.2557(3) 0.8763(2) 0.0595 1.0000 Uani . . . . . .
C65 C -0.0099(5) 0.0665(4) 0.8562(3) 0.0385 1.0000 Uani . . . . . .
C37 C 0.0918(5) 0.3367(4) 0.7451(3) 0.0423 1.0000 Uani . . . . . .
H371 H 0.0716 0.2770 0.7622 0.0474 1.0000 Uiso . . . . . .
H372 H 0.0327 0.3847 0.7622 0.0474 1.0000 Uiso . . . . . .
C45 C 0.2690(4) 0.0982(4) 0.5990(2) 0.0372 1.0000 Uani . . . . . .
H45 H 0.3111 0.0822 0.6269 0.0454 1.0000 Uiso . . . . . .
C61 C 0.1982(6) -0.2872(4) 0.8731(3) 0.0506 1.0000 Uani . . . . . .
C38 C 0.1156(5) 0.3394(4) 0.6740(3) 0.0407 1.0000 Uani . . . . . .
H381 H 0.1112 0.4038 0.6579 0.0473 1.0000 Uiso . . . . . .
H382 H 0.0630 0.3115 0.6621 0.0473 1.0000 Uiso . . . . . .
C10 C 0.5837(5) 0.1772(4) 0.7580(3) 0.0426 1.0000 Uani . . . . . .
H101 H 0.6199 0.2218 0.7282 0.0496 1.0000 Uiso . . . . . .
H1102 H 0.6197 0.1600 0.7906 0.0496 1.0000 Uiso . . . . . .
N1 N 0.2637(3) 0.1475(3) 0.74910(19) 0.0319 1.0000 Uani . . . . . .
C40 C 0.2208(4) 0.1880(4) 0.5949(2) 0.0358 1.0000 Uani . . . . . .
C68 C -0.1708(5) 0.1294(4) 0.9615(3) 0.0484 1.0000 Uani . . . . . .
C47 C 0.1510(5) 0.2709(4) 0.8864(3) 0.0453 1.0000 Uani . . . . . .
H47 H 0.1637 0.2166 0.8646 0.0541 1.0000 Uiso . . . . . .
C2 C 0.5946(5) 0.1696(4) 0.5985(3) 0.0380 1.0000 Uani . . . . . .
C67 C -0.1931(5) 0.1172(4) 0.9071(3) 0.0474 1.0000 Uani . . . . . .
C12 C 0.4632(5) 0.3381(4) 0.8211(3) 0.0424 1.0000 Uani . . . . . .
C84 C -0.0243(5) 0.0030(4) 0.6118(3) 0.0449 1.0000 Uani . . . . . .
C57 C 0.3381(5) 0.3302(5) 0.5107(3) 0.0510 1.0000 Uani . . . . . .
H57 H 0.3371 0.2702 0.5008 0.0608 1.0000 Uiso . . . . . .
C63 C 0.2471(5) -0.1418(4) 0.8369(3) 0.0415 1.0000 Uani . . . . . .
C7 C 0.5543(5) 0.2190(4) 0.5533(3) 0.0411 1.0000 Uani . . . . . .
H7 H 0.4813 0.2300 0.5597 0.0496 1.0000 Uiso . . . . . .
C17 C 0.3903(5) 0.3748(4) 0.8751(3) 0.0472 1.0000 Uani . . . . . .
H17 H 0.3390 0.3399 0.8996 0.0559 1.0000 Uiso . . . . . .
C52 C 0.2988(5) 0.3565(4) 0.5728(3) 0.0423 1.0000 Uani . . . . . .
C35 C 0.1385(5) 0.5374(4) 0.7315(3) 0.0494 1.0000 Uani . . . . . .
H35 H 0.0755 0.5171 0.7329 0.0580 1.0000 Uiso . . . . . .
C48 C 0.1238(6) 0.2670(5) 0.9513(3) 0.0536 1.0000 Uani . . . . . .
H48 H 0.1190 0.2096 0.9733 0.0633 1.0000 Uiso . . . . . .
C6 C 0.6186(5) 0.2531(4) 0.4990(3) 0.0415 1.0000 Uani . . . . . .
H6 H 0.5897 0.2867 0.4684 0.0501 1.0000 Uiso . . . . . .
C43 C 0.1964(6) 0.0565(5) 0.5217(3) 0.0532 1.0000 Uani . . . . . .
H43 H 0.1900 0.0119 0.4958 0.0618 1.0000 Uiso . . . . . .
C82 C 0.0151(5) 0.0816(4) 0.6878(3) 0.0400 1.0000 Uani . . . . . .
C4 C 0.7666(5) 0.1892(5) 0.5344(3) 0.0521 1.0000 Uani . . . . . .
H4 H 0.8395 0.1782 0.5282 0.0614 1.0000 Uiso . . . . . .
C66 C -0.1130(5) 0.0861(4) 0.8564(3) 0.0431 1.0000 Uani . . . . . .
C53 C 0.3028(5) 0.4451(4) 0.5866(3) 0.0503 1.0000 Uani . . . . . .
H53 H 0.2782 0.4637 0.6281 0.0623 1.0000 Uiso . . . . . .
C9 C 0.5799(5) 0.0926(4) 0.7241(3) 0.0421 1.0000 Uani . . . . . .
H91 H 0.6510 0.0657 0.7018 0.0488 1.0000 Uiso . . . . . .
H92 H 0.5482 0.0462 0.7547 0.0488 1.0000 Uiso . . . . . .
C69 C -0.0705(5) 0.1103(4) 0.9654(3) 0.0439 1.0000 Uani . . . . . .
C30 C 0.2158(5) 0.4765(3) 0.7487(3) 0.0388 1.0000 Uani . . . . . .
C81 C 0.0670(5) 0.0041(4) 0.7100(3) 0.0387 1.0000 Uani . . . . . .
C32 C 0.3216(5) 0.5965(4) 0.7307(3) 0.0466 1.0000 Uani . . . . . .
H32 H 0.3848 0.6158 0.7304 0.0556 1.0000 Uiso . . . . . .
C33 C 0.2457(6) 0.6563(4) 0.7119(3) 0.0554 1.0000 Uani . . . . . .
H33 H 0.2566 0.7171 0.6992 0.0633 1.0000 Uiso . . . . . .
C85 C 0.0285(5) -0.0756(4) 0.6306(3) 0.0448 1.0000 Uani . . . . . .
C59 C 0.0870(5) -0.1724(4) 0.8336(3) 0.0415 1.0000 Uani . . . . . .
C51 C 0.1389(5) 0.4340(4) 0.8874(3) 0.0462 1.0000 Uani . . . . . .
H51 H 0.1453 0.4915 0.8654 0.0548 1.0000 Uiso . . . . . .
C25 C 0.4655(6) 0.1709(4) 0.9138(3) 0.0493 1.0000 Uani . . . . . .
H25 H 0.5116 0.2144 0.9073 0.0562 1.0000 Uiso . . . . . .
C3 C 0.7013(5) 0.1554(5) 0.5888(3) 0.0463 1.0000 Uani . . . . . .
H3 H 0.7295 0.1224 0.6198 0.0562 1.0000 Uiso . . . . . .
C58 C 0.1577(5) -0.1107(4) 0.8212(2) 0.0372 1.0000 Uani . . . . . .
C83 C -0.0306(5) 0.0829(4) 0.6403(3) 0.0434 1.0000 Uani . . . . . .
C62 C 0.2713(5) -0.2292(4) 0.8620(3) 0.0458 1.0000 Uani . . . . . .
C44 C 0.2567(5) 0.0323(4) 0.5621(3) 0.0458 1.0000 Uani . . . . . .
H44 H 0.2888 -0.0288 0.5649 0.0572 1.0000 Uiso . . . . . .
C5 C 0.7247(5) 0.2376(4) 0.4899(3) 0.0451 1.0000 Uani . . . . . .
H5 H 0.7690 0.2615 0.4533 0.0529 1.0000 Uiso . . . . . .
C23 C 0.5323(6) -0.0166(4) 0.5853(3) 0.0504 1.0000 Uani . . . . . .
H23 H 0.5715 0.0201 0.5540 0.0611 1.0000 Uiso . . . . . .
C49 C 0.1065(6) 0.3459(5) 0.9839(3) 0.0596 1.0000 Uani . . . . . .
H49 H 0.0891 0.3427 1.0280 0.0707 1.0000 Uiso . . . . . .
C24 C 0.4196(5) 0.1603(4) 0.8671(3) 0.0395 1.0000 Uani . . . . . .
C34 C 0.1526(6) 0.6271(4) 0.7137(4) 0.0536 1.0000 Uani . . . . . .
H34 H 0.1002 0.6687 0.7011 0.0634 1.0000 Uiso . . . . . .
C27 C 0.3785(6) 0.0536(5) 0.9766(3) 0.0579 1.0000 Uani . . . . . .
H27 H 0.3632 0.0189 1.0148 0.0663 1.0000 Uiso . . . . . .
C29 C 0.3525(5) 0.0964(4) 0.8760(3) 0.0416 1.0000 Uani . . . . . .
H29 H 0.3191 0.0895 0.8449 0.0507 1.0000 Uiso . . . . . .
C31 C 0.3068(5) 0.5074(4) 0.7490(3) 0.0404 1.0000 Uani . . . . . .
H31 H 0.3586 0.4668 0.7621 0.0490 1.0000 Uiso . . . . . .
C28 C 0.3335(6) 0.0422(5) 0.9310(3) 0.0529 1.0000 Uani . . . . . .
H28 H 0.2895 -0.0028 0.9365 0.0637 1.0000 Uiso . . . . . .
C26 C 0.4455(6) 0.1181(5) 0.9679(3) 0.0576 1.0000 Uani . . . . . .
H26 H 0.4793 0.1246 0.9987 0.0667 1.0000 Uiso . . . . . .
C22 C 0.5180(7) -0.1012(5) 0.5717(3) 0.0654 1.0000 Uani . . . . . .
H22 H 0.5485 -0.1230 0.5309 0.0788 1.0000 Uiso . . . . . .
C41 C 0.1577(5) 0.2102(4) 0.5546(3) 0.0473 1.0000 Uani . . . . . .
H41 H 0.1232 0.2709 0.5522 0.0557 1.0000 Uiso . . . . . .
C60 C 0.1066(6) -0.2593(4) 0.8583(3) 0.0488 1.0000 Uani . . . . . .
C19 C 0.4311(5) -0.0383(4) 0.6905(3) 0.0458 1.0000 Uani . . . . . .
H19 H 0.4012 -0.0165 0.7310 0.0537 1.0000 Uiso . . . . . .
C15 C 0.4675(7) 0.5114(5) 0.8579(4) 0.0652 1.0000 Uani . . . . . .
H15 H 0.4673 0.5699 0.8712 0.0774 1.0000 Uiso . . . . . .
C56 C 0.3785(6) 0.3936(6) 0.4642(4) 0.0668 1.0000 Uani . . . . . .
H56 H 0.4040 0.3760 0.4220 0.0757 1.0000 Uiso . . . . . .
C46 C 0.1591(5) 0.3542(4) 0.8543(3) 0.0396 1.0000 Uani . . . . . .
C13 C 0.5367(5) 0.3896(4) 0.7865(4) 0.0506 1.0000 Uani . . . . . .
H13 H 0.5860 0.3663 0.7499 0.0609 1.0000 Uiso . . . . . .
C21 C 0.4601(8) -0.1552(5) 0.6172(4) 0.0713 1.0000 Uani . . . . . .
H21 H 0.4520 -0.2136 0.6072 0.0836 1.0000 Uiso . . . . . .
C55 C 0.3804(7) 0.4818(6) 0.4787(4) 0.0714 1.0000 Uani . . . . . .
H55 H 0.4057 0.5249 0.4467 0.0836 1.0000 Uiso . . . . . .
C18 C 0.4895(5) 0.0152(4) 0.6452(3) 0.0403 1.0000 Uani . . . . . .
C54 C 0.3432(7) 0.5067(5) 0.5397(4) 0.0660 1.0000 Uani . . . . . .
H54 H 0.3469 0.5662 0.5494 0.0786 1.0000 Uiso . . . . . .
C42 C 0.1461(6) 0.1447(5) 0.5179(3) 0.0544 1.0000 Uani . . . . . .
H42 H 0.1035 0.1601 0.4904 0.0641 1.0000 Uiso . . . . . .
C16 C 0.3942(6) 0.4607(5) 0.8930(4) 0.0576 1.0000 Uani . . . . . .
H16 H 0.3456 0.4840 0.9298 0.0684 1.0000 Uiso . . . . . .
C50 C 0.1131(6) 0.4293(5) 0.9518(3) 0.0551 1.0000 Uani . . . . . .
H50 H 0.0983 0.4831 0.9747 0.0647 1.0000 Uiso . . . . . .
C14 C 0.5386(6) 0.4764(5) 0.8056(4) 0.0636 1.0000 Uani . . . . . .
H14 H 0.5903 0.5114 0.7820 0.0751 1.0000 Uiso . . . . . .
C20 C 0.4157(6) -0.1240(4) 0.6765(3) 0.0557 1.0000 Uani . . . . . .
H20 H 0.3748 -0.1603 0.7075 0.0653 1.0000 Uiso . . . . . .
C86 C 0.0728(5) -0.0739(4) 0.6788(3) 0.0411 1.0000 Uani . . . . . .
C1 C 0.0068(5) 0.0795(4) 0.9127(3) 0.0390 1.0000 Uani . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.892(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 . P4 . 2.4917(15) yes
W1 . P1 . 2.4706(14) yes
W1 . P3 . 2.4788(14) yes
W1 . P2 . 2.4569(13) yes
W1 . N3 . 2.108(4) yes
W1 . N1 . 1.885(4) yes
P4 . C10 . 1.857(6) yes
P4 . C12 . 1.837(6) yes
P4 . C24 . 1.833(6) yes
P1 . C38 . 1.895(6) yes
P1 . C40 . 1.838(6) yes
P1 . C52 . 1.840(6) yes
P3 . C2 . 1.839(6) yes
P3 . C9 . 1.868(6) yes
P3 . C18 . 1.835(6) yes
P2 . C37 . 1.840(7) yes
P2 . C30 . 1.845(5) yes
P2 . C46 . 1.837(6) yes
Al1 . N2 . 1.864(5) yes
Al1 . C65 . 2.003(6) yes
Al1 . C81 . 2.002(6) yes
Al1 . C58 . 2.010(6) yes
F78 . C63 . 1.356(7) yes
F89 . C86 . 1.348(7) yes
F92 . C1 . 1.351(7) yes
F87 . C82 . 1.357(6) yes
F91 . C84 . 1.336(7) yes
F90 . C85 . 1.348(7) yes
N2 . N1 . 1.180(6) yes
F80 . C61 . 1.344(7) yes
F76 . C59 . 1.341(8) yes
F71 . C68 . 1.349(7) yes
F88 . C83 . 1.353(7) yes
F73 . C66 . 1.356(7) yes
F70 . C69 . 1.342(7) yes
F72 . C67 . 1.347(8) yes
N4 . N3 . 1.089(7) yes
F77 . C60 . 1.349(7) yes
F79 . C62 . 1.327(8) yes
C65 . C66 . 1.384(9) yes
C65 . C1 . 1.384(8) yes
C37 . H371 . 0.989 no
C37 . H372 . 0.991 no
C37 . C38 . 1.531(8) yes
C45 . H45 . 0.952 no
C45 . C40 . 1.395(8) yes
C45 . C44 . 1.396(8) yes
C61 . C62 . 1.380(10) yes
C61 . C60 . 1.370(11) yes
C38 . H381 . 0.993 no
C38 . H382 . 0.991 no
C10 . H101 . 0.987 no
C10 . H1102 . 0.984 no
C10 . C9 . 1.540(8) yes
C40 . C41 . 1.400(9) yes
C68 . C67 . 1.370(10) yes
C68 . C69 . 1.373(10) yes
C47 . H47 . 0.948 no
C47 . C48 . 1.393(9) yes
C47 . C46 . 1.383(8) yes
C2 . C7 . 1.387(8) yes
C2 . C3 . 1.386(8) yes
C67 . C66 . 1.382(9) yes
C12 . C17 . 1.412(9) yes
C12 . C13 . 1.379(9) yes
C84 . C85 . 1.366(9) yes
C84 . C83 . 1.376(9) yes
C57 . H57 . 0.943 no
C57 . C52 . 1.405(9) yes
C57 . C56 . 1.399(9) yes
C63 . C58 . 1.359(9) yes
C63 . C62 . 1.399(8) yes
C7 . H7 . 0.951 no
C7 . C6 . 1.391(8) yes
C17 . H17 . 0.955 no
C17 . C16 . 1.387(9) yes
C52 . C53 . 1.394(9) yes
C35 . H35 . 0.948 no
C35 . C30 . 1.388(9) yes
C35 . C34 . 1.389(9) yes
C48 . H48 . 0.952 no
C48 . C49 . 1.387(9) yes
C6 . H6 . 0.952 no
C6 . C5 . 1.381(9) yes
C43 . H43 . 0.949 no
C43 . C44 . 1.373(10) yes
C43 . C42 . 1.384(11) yes
C82 . C81 . 1.381(8) yes
C82 . C83 . 1.374(9) yes
C4 . H4 . 0.948 no
C4 . C3 . 1.398(9) yes
C4 . C5 . 1.378(10) yes
C53 . H53 . 0.944 no
C53 . C54 . 1.384(9) yes
C9 . H91 . 0.988 no
C9 . H92 . 0.992 no
C69 . C1 . 1.390(8) yes
C30 . C31 . 1.393(8) yes
C81 . C86 . 1.385(8) yes
C32 . H32 . 0.948 no
C32 . C33 . 1.383(10) yes
C32 . C31 . 1.385(8) yes
C33 . H33 . 0.947 no
C33 . C34 . 1.396(11) yes
C85 . C86 . 1.383(9) yes
C59 . C58 . 1.395(8) yes
C59 . C60 . 1.376(8) yes
C51 . H51 . 0.954 no
C51 . C46 . 1.401(8) yes
C51 . C50 . 1.383(9) yes
C25 . H25 . 0.950 no
C25 . C24 . 1.395(9) yes
C25 . C26 . 1.372(10) yes
C3 . H3 . 0.951 no
C44 . H44 . 0.946 no
C5 . H5 . 0.951 no
C23 . H23 . 0.945 no
C23 . C22 . 1.378(10) yes
C23 . C18 . 1.392(8) yes
C49 . H49 . 0.947 no
C49 . C50 . 1.384(10) yes
C24 . C29 . 1.390(8) yes
C34 . H34 . 0.953 no
C27 . H27 . 0.949 no
C27 . C28 . 1.367(10) yes
C27 . C26 . 1.397(11) yes
C29 . H29 . 0.953 no
C29 . C28 . 1.398(8) yes
C31 . H31 . 0.945 no
C28 . H28 . 0.949 no
C26 . H26 . 0.953 no
C22 . H22 . 0.950 no
C22 . C21 . 1.385(11) yes
C41 . H41 . 0.950 no
C41 . C42 . 1.384(9) yes
C19 . H19 . 0.944 no
C19 . C18 . 1.380(8) yes
C19 . C20 . 1.402(9) yes
C15 . H15 . 0.944 no
C15 . C16 . 1.373(12) yes
C15 . C14 . 1.368(13) yes
C56 . H56 . 0.954 no
C56 . C55 . 1.386(13) yes
C13 . H13 . 0.948 no
C13 . C14 . 1.402(10) yes
C21 . H21 . 0.947 no
C21 . C20 . 1.379(10) yes
C55 . H55 . 0.947 no
C55 . C54 . 1.376(13) yes
C54 . H54 . 0.943 no
C42 . H42 . 0.950 no
C16 . H16 . 0.948 no
C50 . H50 . 0.949 no
C14 . H14 . 0.954 no
C20 . H20 . 0.948 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P4 . W1 . P1 . 170.26(4) yes
P4 . W1 . P3 . 79.20(5) yes
P1 . W1 . P3 . 105.81(5) yes
P4 . W1 . P2 . 95.86(5) yes
P1 . W1 . P2 . 78.71(5) yes
P3 . W1 . P2 . 174.48(5) yes
P4 . W1 . N3 . 83.44(14) yes
P1 . W1 . N3 . 88.67(13) yes
P3 . W1 . N3 . 84.75(12) yes
P2 . W1 . N3 . 92.26(12) yes
P4 . W1 . N1 . 100.39(13) yes
P1 . W1 . N1 . 87.77(13) yes
P3 . W1 . N1 . 93.42(13) yes
P2 . W1 . N1 . 89.91(13) yes
N3 . W1 . N1 . 175.39(18) yes
W1 . P4 . C10 . 108.9(2) yes
W1 . P4 . C12 . 116.7(2) yes
C10 . P4 . C12 . 103.0(3) yes
W1 . P4 . C24 . 123.5(2) yes
C10 . P4 . C24 . 99.9(3) yes
C12 . P4 . C24 . 101.9(3) yes
W1 . P1 . C38 . 110.3(2) yes
W1 . P1 . C40 . 122.46(18) yes
C38 . P1 . C40 . 102.0(3) yes
W1 . P1 . C52 . 117.2(2) yes
C38 . P1 . C52 . 101.0(3) yes
C40 . P1 . C52 . 100.9(3) yes
W1 . P3 . C2 . 116.31(18) yes
W1 . P3 . C9 . 109.56(19) yes
C2 . P3 . C9 . 103.5(3) yes
W1 . P3 . C18 . 122.1(2) yes
C2 . P3 . C18 . 102.9(3) yes
C9 . P3 . C18 . 99.9(3) yes
W1 . P2 . C37 . 105.28(19) yes
W1 . P2 . C30 . 118.97(19) yes
C37 . P2 . C30 . 104.3(3) yes
W1 . P2 . C46 . 120.7(2) yes
C37 . P2 . C46 . 103.6(3) yes
C30 . P2 . C46 . 102.0(3) yes
N2 . Al1 . C65 . 108.3(2) yes
N2 . Al1 . C81 . 107.2(2) yes
C65 . Al1 . C81 . 111.3(3) yes
N2 . Al1 . C58 . 114.1(2) yes
C65 . Al1 . C58 . 104.7(2) yes
C81 . Al1 . C58 . 111.2(2) yes
Al1 . N2 . N1 . 169.3(4) yes
W1 . N3 . N4 . 178.0(4) yes
Al1 . C65 . C66 . 127.3(4) yes
Al1 . C65 . C1 . 118.9(5) yes
C66 . C65 . C1 . 113.6(5) yes
P2 . C37 . H371 . 109.6 no
P2 . C37 . H372 . 109.6 no
H371 . C37 . H372 . 108.1 no
P2 . C37 . C38 . 110.8(4) yes
H371 . C37 . C38 . 109.3 no
H372 . C37 . C38 . 109.4 no
H45 . C45 . C40 . 119.5 no
H45 . C45 . C44 . 120.1 no
C40 . C45 . C44 . 120.4(6) yes
F80 . C61 . C62 . 119.9(7) yes
F80 . C61 . C60 . 120.0(6) yes
C62 . C61 . C60 . 120.1(6) yes
C37 . C38 . P1 . 111.1(4) yes
C37 . C38 . H381 . 109.4 no
P1 . C38 . H381 . 109.5 no
C37 . C38 . H382 . 109.5 no
P1 . C38 . H382 . 109.6 no
H381 . C38 . H382 . 107.7 no
P4 . C10 . H101 . 109.4 no
P4 . C10 . H1102 . 109.5 no
H101 . C10 . H1102 . 109.1 no
P4 . C10 . C9 . 107.6(4) yes
H101 . C10 . C9 . 110.5 no
H1102 . C10 . C9 . 110.7 no
W1 . N1 . N2 . 177.2(4) yes
P1 . C40 . C45 . 119.6(4) yes
P1 . C40 . C41 . 121.4(4) yes
C45 . C40 . C41 . 118.9(5) yes
F71 . C68 . C67 . 119.8(6) yes
F71 . C68 . C69 . 119.9(6) yes
C67 . C68 . C69 . 120.3(6) yes
H47 . C47 . C48 . 119.7 no
H47 . C47 . C46 . 120.5 no
C48 . C47 . C46 . 119.8(5) yes
P3 . C2 . C7 . 116.9(4) yes
P3 . C2 . C3 . 124.8(5) yes
C7 . C2 . C3 . 118.3(5) yes
F72 . C67 . C68 . 119.9(6) yes
F72 . C67 . C66 . 121.2(6) yes
C68 . C67 . C66 . 118.9(6) yes
P4 . C12 . C17 . 119.0(5) yes
P4 . C12 . C13 . 121.8(5) yes
C17 . C12 . C13 . 118.8(6) yes
F91 . C84 . C85 . 120.6(6) yes
F91 . C84 . C83 . 119.8(6) yes
C85 . C84 . C83 . 119.5(6) yes
H57 . C57 . C52 . 119.9 no
H57 . C57 . C56 . 120.6 no
C52 . C57 . C56 . 119.5(7) yes
F78 . C63 . C58 . 120.7(5) yes
F78 . C63 . C62 . 114.8(6) yes
C58 . C63 . C62 . 124.5(6) yes
C2 . C7 . H7 . 119.1 no
C2 . C7 . C6 . 121.4(6) yes
H7 . C7 . C6 . 119.6 no
C12 . C17 . H17 . 119.8 no
C12 . C17 . C16 . 120.1(7) yes
H17 . C17 . C16 . 120.1 no
P1 . C52 . C57 . 122.3(5) yes
P1 . C52 . C53 . 118.8(5) yes
C57 . C52 . C53 . 118.8(5) yes
H35 . C35 . C30 . 118.9 no
H35 . C35 . C34 . 120.5 no
C30 . C35 . C34 . 120.6(6) yes
C47 . C48 . H48 . 119.6 no
C47 . C48 . C49 . 120.4(6) yes
H48 . C48 . C49 . 119.9 no
C7 . C6 . H6 . 120.2 no
C7 . C6 . C5 . 119.5(6) yes
H6 . C6 . C5 . 120.3 no
H43 . C43 . C44 . 119.2 no
H43 . C43 . C42 . 119.8 no
C44 . C43 . C42 . 121.0(6) yes
F87 . C82 . C81 . 118.7(5) yes
F87 . C82 . C83 . 117.2(5) yes
C81 . C82 . C83 . 124.1(5) yes
H4 . C4 . C3 . 119.8 no
H4 . C4 . C5 . 120.5 no
C3 . C4 . C5 . 119.7(6) yes
F73 . C66 . C65 . 120.4(5) yes
F73 . C66 . C67 . 115.2(6) yes
C65 . C66 . C67 . 124.4(6) yes
C52 . C53 . H53 . 120.1 no
C52 . C53 . C54 . 120.6(7) yes
H53 . C53 . C54 . 119.3 no
C10 . C9 . P3 . 108.9(4) yes
C10 . C9 . H91 . 109.8 no
P3 . C9 . H91 . 110.0 no
C10 . C9 . H92 . 110.1 no
P3 . C9 . H92 . 109.8 no
H91 . C9 . H92 . 108.3 no
F70 . C69 . C68 . 120.3(5) yes
F70 . C69 . C1 . 121.6(6) yes
C68 . C69 . C1 . 118.1(6) yes
P2 . C30 . C35 . 123.0(5) yes
P2 . C30 . C31 . 118.1(4) yes
C35 . C30 . C31 . 118.8(5) yes
C82 . C81 . Al1 . 117.7(4) yes
C82 . C81 . C86 . 114.3(5) yes
Al1 . C81 . C86 . 127.6(5) yes
H32 . C32 . C33 . 120.4 no
H32 . C32 . C31 . 119.5 no
C33 . C32 . C31 . 120.2(6) yes
C32 . C33 . H33 . 119.7 no
C32 . C33 . C34 . 119.5(6) yes
H33 . C33 . C34 . 120.8 no
F90 . C85 . C84 . 119.7(6) yes
F90 . C85 . C86 . 120.9(6) yes
C84 . C85 . C86 . 119.4(5) yes
F76 . C59 . C58 . 119.4(5) yes
F76 . C59 . C60 . 117.5(6) yes
C58 . C59 . C60 . 123.1(6) yes
H51 . C51 . C46 . 119.9 no
H51 . C51 . C50 . 119.9 no
C46 . C51 . C50 . 120.1(6) yes
H25 . C25 . C24 . 119.1 no
H25 . C25 . C26 . 120.6 no
C24 . C25 . C26 . 120.3(6) yes
C4 . C3 . C2 . 120.9(6) yes
C4 . C3 . H3 . 120.2 no
C2 . C3 . H3 . 118.9 no
C59 . C58 . C63 . 114.9(5) yes
C59 . C58 . Al1 . 115.8(5) yes
C63 . C58 . Al1 . 129.2(4) yes
F88 . C83 . C84 . 120.3(5) yes
F88 . C83 . C82 . 120.5(5) yes
C84 . C83 . C82 . 119.1(6) yes
C63 . C62 . C61 . 117.8(6) yes
C63 . C62 . F79 . 121.6(6) yes
C61 . C62 . F79 . 120.5(6) yes
C45 . C44 . C43 . 119.6(6) yes
C45 . C44 . H44 . 120.7 no
C43 . C44 . H44 . 119.8 no
C6 . C5 . C4 . 120.3(6) yes
C6 . C5 . H5 . 119.9 no
C4 . C5 . H5 . 119.8 no
H23 . C23 . C22 . 120.1 no
H23 . C23 . C18 . 119.6 no
C22 . C23 . C18 . 120.3(6) yes
C48 . C49 . H49 . 120.0 no
C48 . C49 . C50 . 119.8(6) yes
H49 . C49 . C50 . 120.2 no
P4 . C24 . C25 . 120.4(5) yes
P4 . C24 . C29 . 120.1(4) yes
C25 . C24 . C29 . 119.5(5) yes
C33 . C34 . C35 . 120.0(6) yes
C33 . C34 . H34 . 119.2 no
C35 . C34 . H34 . 120.7 no
H27 . C27 . C28 . 120.4 no
H27 . C27 . C26 . 119.5 no
C28 . C27 . C26 . 120.1(6) yes
C24 . C29 . H29 . 120.4 no
C24 . C29 . C28 . 119.7(6) yes
H29 . C29 . C28 . 119.9 no
C30 . C31 . C32 . 120.8(6) yes
C30 . C31 . H31 . 119.1 no
C32 . C31 . H31 . 120.0 no
C29 . C28 . C27 . 120.3(6) yes
C29 . C28 . H28 . 119.7 no
C27 . C28 . H28 . 120.0 no
C27 . C26 . C25 . 120.2(7) yes
C27 . C26 . H26 . 120.5 no
C25 . C26 . H26 . 119.3 no
C23 . C22 . H22 . 119.9 no
C23 . C22 . C21 . 120.6(6) yes
H22 . C22 . C21 . 119.5 no
C40 . C41 . H41 . 119.6 no
C40 . C41 . C42 . 120.5(6) yes
H41 . C41 . C42 . 119.9 no
F77 . C60 . C59 . 120.8(7) yes
F77 . C60 . C61 . 119.6(6) yes
C59 . C60 . C61 . 119.6(6) yes
H19 . C19 . C18 . 119.3 no
H19 . C19 . C20 . 120.2 no
C18 . C19 . C20 . 120.5(6) yes
H15 . C15 . C16 . 118.1 no
H15 . C15 . C14 . 121.9 no
C16 . C15 . C14 . 119.9(6) yes
C57 . C56 . H56 . 119.4 no
C57 . C56 . C55 . 120.7(8) yes
H56 . C56 . C55 . 119.8 no
P2 . C46 . C51 . 122.1(5) yes
P2 . C46 . C47 . 118.1(4) yes
C51 . C46 . C47 . 119.7(6) yes
C12 . C13 . H13 . 120.0 no
C12 . C13 . C14 . 119.9(7) yes
H13 . C13 . C14 . 120.1 no
C22 . C21 . H21 . 119.5 no
C22 . C21 . C20 . 119.8(6) yes
H21 . C21 . C20 . 120.6 no
C56 . C55 . H55 . 120.2 no
C56 . C55 . C54 . 119.4(6) yes
H55 . C55 . C54 . 120.4 no
P3 . C18 . C23 . 123.7(5) yes
P3 . C18 . C19 . 117.0(4) yes
C23 . C18 . C19 . 119.2(5) yes
C53 . C54 . C55 . 120.9(7) yes
C53 . C54 . H54 . 120.2 no
C55 . C54 . H54 . 119.0 no
C43 . C42 . C41 . 119.7(6) yes
C43 . C42 . H42 . 120.1 no
C41 . C42 . H42 . 120.2 no
C17 . C16 . C15 . 120.4(7) yes
C17 . C16 . H16 . 119.1 no
C15 . C16 . H16 . 120.4 no
C49 . C50 . C51 . 120.2(6) yes
C49 . C50 . H50 . 119.0 no
C51 . C50 . H50 . 120.8 no
C13 . C14 . C15 . 120.9(7) yes
C13 . C14 . H14 . 119.8 no
C15 . C14 . H14 . 119.3 no
C19 . C20 . C21 . 119.6(6) yes
C19 . C20 . H20 . 120.4 no
C21 . C20 . H20 . 120.0 no
F89 . C86 . C81 . 120.2(6) yes
F89 . C86 . C85 . 116.3(5) yes
C81 . C86 . C85 . 123.5(6) yes
F92 . C1 . C69 . 116.4(5) yes
F92 . C1 . C65 . 118.9(5) yes
C69 . C1 . C65 . 124.7(6) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C45 . H45 . C18 . 149 0.95 2.60 3.450(10) yes
C29 . H29 . N2 . 172 0.95 2.58 3.525(10) yes
C29 . H29 . N1 . 151 0.95 2.51 3.375(10) yes
C55 . H55 . N4 2_666 167 0.95 2.57 3.502(10) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-11 0 14 x .
11 -8 17 x .
1 0 1 x .
1 -3 3 x .
-2 1 1 x .
-1 1 0 x .
-3 -2 4 x .
2 1 5 x .
-2 -1 3 x .
0 1 1 x .
-10 0 15 x .
-12 0 13 x .
10 -8 16 x .
11 -7 17 x .
12 -7 17 x .
12 -8 16 x .
10 -6 17 x .
10 -9 17 x .
-10 -2 14 x .
-11 1 14 x .
-10 0 13 x .
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version =  90522) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.016 0.500 0.484 1467 338 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
# end of PLATON_SQD.SQF 
####################################################################### 
# 
# 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_20231019LeonN
_database_code_depnum_ccdc_archive 'CCDC 2346959'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;

_cell_length_a                   20.2615(2)
_cell_length_b                   25.2623(2)
_cell_length_c                   24.4599(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.8840(10)
_cell_angle_gamma                90
_cell_volume                     12369.65(19)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.2130 0.2455 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cr -0.1635 2.4439 10.6406 6.1038 7.3537 0.3920 3.3240 20.2626 1.4922 98.7399
1.1832 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C109 H76 Al5 Cr2 F60 N7 P7 
# Dc =      1.65 Fooo =   6148.00 Mu =     39.39 M =   3079.45
# Found Formula = C108 H76 Al4 Cr2 F60 N8 P8 
# Dc =      1.66 FOOO =   6160.00 Mu =     39.95 M =   3085.44

_chemical_formula_sum            'C54 H38 Al2 Cr F30 N4 P4'
_chemical_formula_moiety         'C48 H32 Al2 Cr F30 N4 P4, C6 H6'
_chemical_compound_source        .
_chemical_formula_weight         1542.73


_cell_measurement_reflns_used    71274
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      78.20
_cell_measurement_temperature    100

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             6160
_exptl_absorpt_coefficient_mu    3.995

# Sheldrick geometric approximatio 0.62 0.89 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)
;
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.89

_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_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_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 (Sheldrick, 2015)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            225512
_diffrn_reflns_av_unetI/netI     0.107
_reflns_number_total             26758
_diffrn_reflns_av_R_equivalents  0.121
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 26758 
# Theoretical number of reflections is about 54335 


_diffrn_reflns_theta_min         2.640
_diffrn_reflns_theta_max         80.682
_diffrn_measured_fraction_theta_max 0.985

_diffrn_reflns_theta_full        78.262
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_reflns_limit_h_min              -25
_reflns_limit_h_max              25
_reflns_limit_k_min              0
_reflns_limit_k_max              32
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.55
_refine_diff_density_max         1.85


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     18
_refine_ls_number_parameters     1729
_refine_ls_number_reflns         21083
_oxford_refine_ls_R_factor_ref   0.0925
_refine_ls_R_factor_all          0.0925
_refine_ls_wR_factor_ref         0.2323
_refine_ls_wR_factor_all         0.2323
_refine_ls_goodness_of_fit_ref   1.0008
_refine_ls_shift/su_max          0.0135242
_refine_ls_shift/su_mean         0.0000400


# Computed with I/sigma = -10 
_oxford_reflns_number_all        21083
_oxford_refine_ls_R_factor_all   0.0925
_oxford_refine_ls_wR_factor_all  0.2323

# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                17417
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_gt          0.2248


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² +61.90P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C4 C 0.3543(4) 0.0598(3) 0.2768(3) 0.0544 1.0000 Uani . . . . . .
H41 H 0.3996 0.0531 0.2679 0.0615 1.0000 Uiso . . . . . .
H42 H 0.3423 0.0302 0.3000 0.0615 1.0000 Uiso . . . . . .
C5 C 0.3017(6) 0.0652(4) 0.2225(4) 0.0847 1.0000 Uani . . . . . .
H51 H 0.2948 0.0299 0.2050 0.1024 1.0000 Uiso . . . . . .
H52 H 0.3203 0.0889 0.1964 0.1024 1.0000 Uiso . . . . . .
C6 C 0.3932(3) 0.1086(3) 0.3833(3) 0.0520 1.0000 Uani . . . . . .
H61 H 0.4024 0.1420 0.4035 0.0751 1.0000 Uiso . . . . . .
H62 H 0.4354 0.0899 0.3819 0.0751 1.0000 Uiso . . . . . .
H63 H 0.3640 0.0865 0.4022 0.0751 1.0000 Uiso . . . . . .
C7 C 0.4169(4) 0.1609(3) 0.2868(4) 0.0719 1.0000 Uani . . . . . .
H71 H 0.3972 0.1776 0.2517 0.1043 1.0000 Uiso . . . . . .
H72 H 0.4534 0.1378 0.2806 0.1043 1.0000 Uiso . . . . . .
H73 H 0.4335 0.1886 0.3135 0.1043 1.0000 Uiso . . . . . .
C8 C 0.2927(3) 0.8027(2) 0.5239(2) 0.0321 1.0000 Uani . . . . . .
C9 C 0.3394(3) 0.8190(3) 0.5676(2) 0.0423 1.0000 Uani . . . . . .
C10 C 0.4051(3) 0.8285(3) 0.5647(3) 0.0580 1.0000 Uani . . . . . .
C11 C 0.4280(3) 0.8218(3) 0.5151(3) 0.0532 1.0000 Uani . . . . . .
C12 C 0.3833(3) 0.8071(3) 0.4693(3) 0.0433 1.0000 Uani . . . . . .
C13 C 0.3182(3) 0.7972(2) 0.4752(2) 0.0349 1.0000 Uani . . . . . .
C22 C 0.1383(3) 0.7580(2) 0.4730(2) 0.0341 1.0000 Uani . . . . . .
C23 C 0.1453(3) 0.7066(3) 0.4573(3) 0.0443 1.0000 Uani . . . . . .
C24 C 0.1037(3) 0.6834(3) 0.4138(3) 0.0463 1.0000 Uani . . . . . .
C25 C 0.0528(3) 0.7112(2) 0.3846(2) 0.0381 1.0000 Uani . . . . . .
C26 C 0.0443(3) 0.7628(2) 0.3982(2) 0.0380 1.0000 Uani . . . . . .
C27 C 0.0864(3) 0.7849(2) 0.4419(2) 0.0343 1.0000 Uani . . . . . .
C33 C 0.1608(3) 0.8506(2) 0.5734(2) 0.0336 1.0000 Uani . . . . . .
C34 C 0.1922(3) 0.8982(2) 0.5882(2) 0.0400 1.0000 Uani . . . . . .
C35 C 0.1709(4) 0.9341(2) 0.6237(3) 0.0451 1.0000 Uani . . . . . .
C36 C 0.1135(3) 0.9242(3) 0.6453(3) 0.0457 1.0000 Uani . . . . . .
C37 C 0.0781(3) 0.8788(3) 0.6305(3) 0.0465 1.0000 Uani . . . . . .
C38 C 0.1032(3) 0.8435(3) 0.5954(3) 0.0425 1.0000 Uani . . . . . .
C45 C 0.1306(5) 0.2585(3) 0.2676(4) 0.0786 1.0000 Uani . . . . . .
H451 H 0.0832 0.2669 0.2529 0.0923 1.0000 Uiso . . . . . .
H452 H 0.1481 0.2865 0.2943 0.0923 1.0000 Uiso . . . . . .
C46 C 0.1772(6) 0.2535(4) 0.2158(4) 0.0883 1.0000 Uani . . . . . .
H461 H 0.1825 0.2887 0.1989 0.1042 1.0000 Uiso . . . . . .
H462 H 0.1546 0.2298 0.1858 0.1042 1.0000 Uiso . . . . . .
C47 C 0.0685(3) 0.1576(3) 0.2609(3) 0.0508 1.0000 Uani . . . . . .
H471 H 0.0813 0.1474 0.2252 0.0729 1.0000 Uiso . . . . . .
H472 H 0.0287 0.1797 0.2548 0.0729 1.0000 Uiso . . . . . .
H473 H 0.0593 0.1253 0.2810 0.0729 1.0000 Uiso . . . . . .
C48 C 0.1082(3) 0.2024(3) 0.3672(3) 0.0556 1.0000 Uani . . . . . .
H481 H 0.1012 0.1678 0.3835 0.0800 1.0000 Uiso . . . . . .
H482 H 0.0662 0.2223 0.3620 0.0800 1.0000 Uiso . . . . . .
H483 H 0.1420 0.2221 0.3924 0.0800 1.0000 Uiso . . . . . .
C49 C 0.2051(3) 0.5205(2) 0.5080(2) 0.0320 1.0000 Uani . . . . . .
C50 C 0.1899(3) 0.5287(2) 0.4518(2) 0.0360 1.0000 Uani . . . . . .
C51 C 0.1299(3) 0.5141(2) 0.4200(2) 0.0396 1.0000 Uani . . . . . .
C52 C 0.0824(3) 0.4896(3) 0.4447(3) 0.0485 1.0000 Uani . . . . . .
C53 C 0.0942(3) 0.4805(3) 0.5004(3) 0.0506 1.0000 Uani . . . . . .
C54 C 0.1546(3) 0.4972(2) 0.5311(2) 0.0397 1.0000 Uani . . . . . .
C63 C 0.3605(3) 0.5642(2) 0.5089(2) 0.0296 1.0000 Uani . . . . . .
C64 C 0.3714(3) 0.6163(2) 0.4961(3) 0.0413 1.0000 Uani . . . . . .
C65 C 0.4152(3) 0.6326(2) 0.4621(3) 0.0459 1.0000 Uani . . . . . .
C66 C 0.4516(3) 0.5950(3) 0.4387(2) 0.0414 1.0000 Uani . . . . . .
C67 C 0.4438(3) 0.5429(2) 0.4499(2) 0.0346 1.0000 Uani . . . . . .
C68 C 0.3992(3) 0.5292(2) 0.4848(2) 0.0310 1.0000 Uani . . . . . .
C74 C 0.3311(3) 0.4775(2) 0.6020(2) 0.0302 1.0000 Uani . . . . . .
C75 C 0.3068(3) 0.4267(2) 0.6029(2) 0.0367 1.0000 Uani . . . . . .
C76 C 0.3344(3) 0.3883(2) 0.6386(3) 0.0466 1.0000 Uani . . . . . .
C77 C 0.3911(3) 0.3995(3) 0.6750(3) 0.0498 1.0000 Uani . . . . . .
C78 C 0.4196(3) 0.4491(3) 0.6758(3) 0.0408 1.0000 Uani . . . . . .
C79 C 0.3888(3) 0.4863(2) 0.6399(2) 0.0328 1.0000 Uani . . . . . .
C85 C 0.2177(3) 0.2920(2) 0.4860(2) 0.0331 1.0000 Uani . . . . . .
C86 C 0.1962(3) 0.2809(2) 0.5363(2) 0.0376 1.0000 Uani . . . . . .
C87 C 0.1372(3) 0.2960(2) 0.5505(2) 0.0425 1.0000 Uani . . . . . .
C88 C 0.0935(3) 0.3236(3) 0.5128(3) 0.0497 1.0000 Uani . . . . . .
C89 C 0.1108(3) 0.3352(3) 0.4621(3) 0.0500 1.0000 Uani . . . . . .
C90 C 0.1713(3) 0.3184(2) 0.4496(2) 0.0377 1.0000 Uani . . . . . .
C99 C 0.3677(3) 0.2395(2) 0.5254(2) 0.0312 1.0000 Uani . . . . . .
C100 C 0.3725(3) 0.1855(2) 0.5357(2) 0.0413 1.0000 Uani . . . . . .
C101 C 0.4147(4) 0.1642(3) 0.5800(3) 0.0506 1.0000 Uani . . . . . .
C102 C 0.4538(3) 0.1976(3) 0.6158(2) 0.0470 1.0000 Uani . . . . . .
C103 C 0.4509(3) 0.2506(3) 0.6076(3) 0.0477 1.0000 Uani . . . . . .
C104 C 0.4079(3) 0.2697(2) 0.5637(2) 0.0396 1.0000 Uani . . . . . .
C110 C 0.3483(3) 0.3335(2) 0.4287(2) 0.0331 1.0000 Uani . . . . . .
C111 C 0.3255(3) 0.3849(2) 0.4216(2) 0.0365 1.0000 Uani . . . . . .
C112 C 0.3498(3) 0.4211(2) 0.3879(3) 0.0414 1.0000 Uani . . . . . .
C113 C 0.4009(3) 0.4077(3) 0.3599(3) 0.0449 1.0000 Uani . . . . . .
C114 C 0.4269(3) 0.3577(3) 0.3662(3) 0.0473 1.0000 Uani . . . . . .
C115 C 0.4005(3) 0.3227(2) 0.3998(3) 0.0404 1.0000 Uani . . . . . .
C123 C 0.1008(5) 0.5719(3) 0.6871(4) 0.0768 1.0000 Uani . . . . . .
H121 H 0.0528 0.5679 0.6889 0.0897 1.0000 Uiso . . . . . .
H122 H 0.1155 0.5419 0.6655 0.0897 1.0000 Uiso . . . . . .
C124 C 0.1452(7) 0.5729(4) 0.7506(5) 0.1072 1.0000 Uani . . . . . .
H1213 H 0.1441 0.5374 0.7679 0.1270 1.0000 Uiso . . . . . .
H1214 H 0.1243 0.5982 0.7739 0.1270 1.0000 Uiso . . . . . .
C125 C 0.0963(3) 0.6269(3) 0.5844(3) 0.0477 1.0000 Uani . . . . . .
H123 H 0.0948 0.6619 0.5664 0.0684 1.0000 Uiso . . . . . .
H124 H 0.0519 0.6105 0.5763 0.0684 1.0000 Uiso . . . . . .
H125 H 0.1290 0.6046 0.5699 0.0684 1.0000 Uiso . . . . . .
C126 C 0.0531(4) 0.6780(3) 0.6767(4) 0.0634 1.0000 Uani . . . . . .
H126 H 0.0621 0.6858 0.7164 0.0931 1.0000 Uiso . . . . . .
H127 H 0.0099 0.6603 0.6677 0.0931 1.0000 Uiso . . . . . .
H128 H 0.0525 0.7112 0.6558 0.0931 1.0000 Uiso . . . . . .
C128 C 0.3496(4) 0.7516(3) 0.7504(3) 0.0585 1.0000 Uani . . . . . .
H129 H 0.3945 0.7545 0.7723 0.0685 1.0000 Uiso . . . . . .
H1210 H 0.3418 0.7825 0.7253 0.0685 1.0000 Uiso . . . . . .
C129 C 0.2963(5) 0.7481(4) 0.7874(3) 0.0805 1.0000 Uani . . . . . .
H1211 H 0.2926 0.7835 0.8054 0.0921 1.0000 Uiso . . . . . .
H1212 H 0.3101 0.7223 0.8173 0.0921 1.0000 Uiso . . . . . .
C130 C 0.3837(3) 0.7032(3) 0.6499(4) 0.0660 1.0000 Uani . . . . . .
H134 H 0.3925 0.6696 0.6322 0.0941 1.0000 Uiso . . . . . .
H135 H 0.4256 0.7219 0.6616 0.0941 1.0000 Uiso . . . . . .
H136 H 0.3542 0.7251 0.6231 0.0941 1.0000 Uiso . . . . . .
C131 C 0.4010(5) 0.6466(4) 0.7492(4) 0.0898 1.0000 Uani . . . . . .
H131 H 0.3816 0.6338 0.7821 0.1342 1.0000 Uiso . . . . . .
H132 H 0.4423 0.6652 0.7622 0.1342 1.0000 Uiso . . . . . .
H133 H 0.4090 0.6160 0.7270 0.1342 1.0000 Uiso . . . . . .
C136 C 0.1015(3) 0.0201(2) 0.5172(2) 0.0359 1.0000 Uani . . . . . .
C137 C 0.1439(3) 0.0535(2) 0.4944(2) 0.0373 1.0000 Uani . . . . . .
C138 C 0.1460(4) 0.1039(3) 0.5150(3) 0.0523 1.0000 Uani . . . . . .
C139 C 0.1086(4) 0.1212(3) 0.5537(3) 0.0578 1.0000 Uani . . . . . .
C140 C 0.0665(3) 0.0864(3) 0.5742(3) 0.0488 1.0000 Uani . . . . . .
C141 C 0.0623(3) 0.0357(2) 0.5559(2) 0.0378 1.0000 Uani . . . . . .
C147 C 0.0678(3) -0.0543(3) 0.3190(3) 0.0417 1.0000 Uani . . . . . .
C148 C 0.0930(3) -0.1049(3) 0.3184(3) 0.0463 1.0000 Uani . . . . . .
C149 C 0.1472(3) -0.1189(2) 0.3552(3) 0.0463 1.0000 Uani . . . . . .
C150 C 0.1775(3) -0.0820(2) 0.3925(2) 0.0405 1.0000 Uani . . . . . .
C151 C 0.1566(3) -0.0303(2) 0.3942(2) 0.0353 1.0000 Uani . . . . . .
C152 C 0.1007(3) -0.0186(2) 0.3564(2) 0.0375 1.0000 Uani . . . . . .
C158 C 0.3812(4) -0.0045(3) 0.5567(3) 0.0636 1.0000 Uani . . . . . .
C159 C 0.4209(4) -0.0288(4) 0.5239(4) 0.0728 1.0000 Uani . . . . . .
C160 C 0.3996(4) -0.0347(4) 0.4684(4) 0.0696 1.0000 Uani . . . . . .
C161 C 0.3374(3) -0.0164(3) 0.4474(3) 0.0512 1.0000 Uani . . . . . .
C162 C 0.2942(3) 0.0075(2) 0.4781(2) 0.0413 1.0000 Uani . . . . . .
C163 C 0.3190(4) 0.0134(3) 0.5338(3) 0.0485 1.0000 Uani . . . . . .
C171 C 0.1769(4) 0.0347(3) 0.2558(3) 0.0572 1.0000 Uani . . . . . .
H171 H 0.2045 0.0157 0.2862 0.0821 1.0000 Uiso . . . . . .
H1172 H 0.1668 0.0109 0.2239 0.0821 1.0000 Uiso . . . . . .
H1173 H 0.1353 0.0461 0.2678 0.0821 1.0000 Uiso . . . . . .
C172 C 0.1876(4) 0.4032(3) 0.2126(4) 0.0655 1.0000 Uani . . . . . .
H172 H 0.2152 0.3978 0.1851 0.0742 1.0000 Uiso . . . . . .
C173 C 0.1198(5) 0.4026(3) 0.1988(3) 0.0692 1.0000 Uani . . . . . .
H173 H 0.1001 0.3977 0.1612 0.0788 1.0000 Uiso . . . . . .
C174 C 0.0796(4) 0.4090(3) 0.2388(3) 0.0629 1.0000 Uani . . . . . .
H1174 H 0.0323 0.4077 0.2296 0.0726 1.0000 Uiso . . . . . .
C175 C 0.1089(5) 0.4174(3) 0.2938(3) 0.0678 1.0000 Uani . . . . . .
H1175 H 0.0820 0.4225 0.3217 0.0768 1.0000 Uiso . . . . . .
C176 C 0.1759(5) 0.4187(3) 0.3068(3) 0.0645 1.0000 Uani . . . . . .
H1176 H 0.1960 0.4244 0.3442 0.0740 1.0000 Uiso . . . . . .
C177 C 0.2164(4) 0.4120(3) 0.2670(4) 0.0653 1.0000 Uani . . . . . .
H1177 H 0.2637 0.4131 0.2769 0.0740 1.0000 Uiso . . . . . .
C178 C 0.3045(4) 0.2836(2) 0.2764(3) 0.0469 1.0000 Uani . . . . . .
H174 H 0.2808 0.2959 0.3060 0.0667 1.0000 Uiso . . . . . .
H175 H 0.3037 0.3112 0.2483 0.0667 1.0000 Uiso . . . . . .
H176 H 0.3510 0.2755 0.2920 0.0667 1.0000 Uiso . . . . . .
C179 C 0.2722(5) 0.5321(3) 0.7308(3) 0.0676 1.0000 Uani . . . . . .
H177 H 0.2514 0.5231 0.6931 0.0954 1.0000 Uiso . . . . . .
H178 H 0.2638 0.5040 0.7562 0.0954 1.0000 Uiso . . . . . .
H179 H 0.3206 0.5363 0.7318 0.0954 1.0000 Uiso . . . . . .
C180 C 0.0857(6) 0.4173(4) 0.6756(3) 0.0826 1.0000 Uani . . . . . .
H180 H 0.0670 0.4160 0.6374 0.0965 1.0000 Uiso . . . . . .
C181 C 0.0478(5) 0.4323(4) 0.7137(4) 0.0809 1.0000 Uani . . . . . .
H1181 H 0.0021 0.4416 0.7016 0.0927 1.0000 Uiso . . . . . .
C182 C 0.0732(5) 0.4351(4) 0.7689(4) 0.0818 1.0000 Uani . . . . . .
H1182 H 0.0461 0.4466 0.7947 0.0929 1.0000 Uiso . . . . . .
C183 C 0.1373(6) 0.4211(4) 0.7854(4) 0.0852 1.0000 Uani . . . . . .
H1183 H 0.1550 0.4221 0.8237 0.0988 1.0000 Uiso . . . . . .
C184 C 0.1773(6) 0.4053(4) 0.7472(6) 0.0977 1.0000 Uani . . . . . .
H1184 H 0.2219 0.3960 0.7598 0.1123 1.0000 Uiso . . . . . .
C185 C 0.1519(7) 0.4032(4) 0.6916(5) 0.0914 1.0000 Uani . . . . . .
H1185 H 0.1797 0.3927 0.6659 0.1056 1.0000 Uiso . . . . . .
C186 C 0.1834(4) 0.7913(3) 0.7194(3) 0.0576 1.0000 Uani . . . . . .
H187 H 0.2090 0.8013 0.6902 0.0835 1.0000 Uiso . . . . . .
H188 H 0.1881 0.8185 0.7481 0.0835 1.0000 Uiso . . . . . .
H189 H 0.1362 0.7873 0.7036 0.0835 1.0000 Uiso . . . . . .
C187 C 0.1682(5) 0.7219(3) 0.8054(3) 0.0773 1.0000 Uani . . . . . .
H1810 H 0.1202 0.7254 0.7918 0.1103 1.0000 Uiso . . . . . .
H1811 H 0.1818 0.7493 0.8334 0.1103 1.0000 Uiso . . . . . .
H1812 H 0.1770 0.6869 0.8222 0.1103 1.0000 Uiso . . . . . .
C188 C 0.2954(6) 0.2162(4) 0.1818(4) 0.0918 1.0000 Uani . . . . . .
H181 H 0.3444 0.2155 0.1888 0.1418 1.0000 Uiso . . . . . .
H182 H 0.2804 0.2459 0.1570 0.1418 1.0000 Uiso . . . . . .
H183 H 0.2786 0.1830 0.1645 0.1418 1.0000 Uiso . . . . . .
C189 C 0.1818(5) 0.1017(4) 0.1670(4) 0.0869 1.0000 Uani . . . . . .
H184 H 0.1373 0.1152 0.1668 0.1303 1.0000 Uiso . . . . . .
H185 H 0.1803 0.0677 0.1470 0.1303 1.0000 Uiso . . . . . .
H186 H 0.2086 0.1270 0.1489 0.1303 1.0000 Uiso . . . . . .
C190 C 0.2628(11) 0.5980(5) 0.8214(4) 0.1714 1.0000 Uani . . . . . .
H191 H 0.3108 0.5933 0.8299 0.2375 1.0000 Uiso . . . . . .
H192 H 0.2401 0.5703 0.8400 0.2375 1.0000 Uiso . . . . . .
H193 H 0.2501 0.6328 0.8343 0.2375 1.0000 Uiso . . . . . .
Al1 Al 0.30629(7) 0.27438(6) 0.46515(6) 0.0288 1.0000 Uani . . . . . .
Al2 Al 0.20198(8) 0.02653(7) 0.44271(7) 0.0335 1.0000 Uani . . . . . .
Al3 Al 0.29365(8) 0.53646(6) 0.55300(6) 0.0277 1.0000 Uani . . . . . .
Al4 Al 0.19903(8) 0.79058(6) 0.53551(6) 0.0304 1.0000 Uani . . . . . .
Cr1 Cr 0.24534(4) 0.15765(3) 0.31004(3) 0.0253 1.0000 Uani . . . . . .
Cr2 Cr 0.23152(5) 0.66199(3) 0.68366(3) 0.0294 1.0000 Uani . . . . . .
F17 F 0.32033(17) 0.82523(17) 0.61848(14) 0.0528 1.0000 Uani . . . . . .
F18 F 0.4493(2) 0.8424(3) 0.6102(2) 0.0913 1.0000 Uani . . . . . .
F19 F 0.27693(17) 0.78151(16) 0.42906(13) 0.0480 1.0000 Uani . . . . . .
F20 F 0.40481(19) 0.80106(17) 0.42031(15) 0.0542 1.0000 Uani . . . . . .
F21 F 0.4924(2) 0.8305(2) 0.5112(2) 0.0795 1.0000 Uani . . . . . .
F28 F 0.1963(2) 0.67803(17) 0.48404(17) 0.0645 1.0000 Uani . . . . . .
F29 F 0.1144(3) 0.63278(17) 0.39907(18) 0.0735 1.0000 Uani . . . . . .
F30 F 0.0745(2) 0.83650(14) 0.45372(16) 0.0553 1.0000 Uani . . . . . .
F31 F -0.00543(19) 0.79083(17) 0.36806(16) 0.0596 1.0000 Uani . . . . . .
F32 F 0.01300(18) 0.68919(16) 0.34130(15) 0.0530 1.0000 Uani . . . . . .
F39 F 0.2490(2) 0.91105(15) 0.56790(17) 0.0572 1.0000 Uani . . . . . .
F40 F 0.2045(2) 0.97951(16) 0.63752(18) 0.0674 1.0000 Uani . . . . . .
F41 F 0.06742(17) 0.79857(15) 0.58357(17) 0.0549 1.0000 Uani . . . . . .
F42 F 0.0219(2) 0.86920(19) 0.6505(2) 0.0705 1.0000 Uani . . . . . .
F43 F 0.0921(2) 0.95902(16) 0.68019(16) 0.0599 1.0000 Uani . . . . . .
F58 F 0.23361(16) 0.55283(15) 0.42351(13) 0.0446 1.0000 Uani . . . . . .
F59 F 0.11641(19) 0.52457(16) 0.36504(14) 0.0529 1.0000 Uani . . . . . .
F60 F 0.16374(19) 0.48945(15) 0.58637(14) 0.0502 1.0000 Uani . . . . . .
F61 F 0.0482(2) 0.45573(18) 0.5251(2) 0.0689 1.0000 Uani . . . . . .
F62 F 0.02459(19) 0.47443(18) 0.41440(19) 0.0665 1.0000 Uani . . . . . .
F69 F 0.3356(2) 0.65468(14) 0.51695(18) 0.0609 1.0000 Uani . . . . . .
F70 F 0.4229(3) 0.68424(16) 0.4501(2) 0.0740 1.0000 Uani . . . . . .
F71 F 0.39340(18) 0.47627(12) 0.49442(14) 0.0442 1.0000 Uani . . . . . .
F72 F 0.47916(18) 0.50604(15) 0.42674(15) 0.0490 1.0000 Uani . . . . . .
F73 F 0.49306(19) 0.60958(16) 0.40328(16) 0.0565 1.0000 Uani . . . . . .
F80 F 0.25154(18) 0.41231(13) 0.56612(14) 0.0449 1.0000 Uani . . . . . .
F81 F 0.3071(2) 0.33956(15) 0.6379(2) 0.0706 1.0000 Uani . . . . . .
F82 F 0.41717(17) 0.53556(13) 0.64256(15) 0.0438 1.0000 Uani . . . . . .
F83 F 0.47618(18) 0.45923(17) 0.71025(17) 0.0598 1.0000 Uani . . . . . .
F84 F 0.4194(2) 0.36208(18) 0.7098(2) 0.0765 1.0000 Uani . . . . . .
F94 F 0.23807(18) 0.25353(16) 0.57592(14) 0.0495 1.0000 Uani . . . . . .
F95 F 0.1201(2) 0.28448(17) 0.60032(16) 0.0595 1.0000 Uani . . . . . .
F96 F 0.18495(16) 0.32865(14) 0.39810(14) 0.0436 1.0000 Uani . . . . . .
F97 F 0.0684(2) 0.36243(19) 0.42470(19) 0.0685 1.0000 Uani . . . . . .
F98 F 0.0341(2) 0.33866(18) 0.5254(2) 0.0678 1.0000 Uani . . . . . .
F105 F 0.3354(2) 0.15152(15) 0.50146(17) 0.0668 1.0000 Uani . . . . . .
F106 F 0.4180(3) 0.11102(18) 0.5884(2) 0.0827 1.0000 Uani . . . . . .
F107 F 0.4057(2) 0.32307(15) 0.55797(17) 0.0683 1.0000 Uani . . . . . .
F108 F 0.4896(2) 0.2814(2) 0.64394(18) 0.0787 1.0000 Uani . . . . . .
F109 F 0.4940(2) 0.1764(2) 0.65964(16) 0.0673 1.0000 Uani . . . . . .
F116 F 0.27588(18) 0.40160(13) 0.44864(14) 0.0449 1.0000 Uani . . . . . .
F117 F 0.32407(19) 0.47040(13) 0.38170(16) 0.0513 1.0000 Uani . . . . . .
F118 F 0.42730(17) 0.27266(15) 0.40320(17) 0.0526 1.0000 Uani . . . . . .
F119 F 0.4766(2) 0.34312(19) 0.33816(19) 0.0681 1.0000 Uani . . . . . .
F120 F 0.42421(19) 0.44233(16) 0.32593(16) 0.0557 1.0000 Uani . . . . . .
F142 F 0.09635(19) -0.03160(13) 0.50178(14) 0.0470 1.0000 Uani . . . . . .
F143 F 0.1877(3) 0.13950(17) 0.4965(2) 0.0786 1.0000 Uani . . . . . .
F144 F 0.0319(2) 0.10184(16) 0.61399(17) 0.0587 1.0000 Uani . . . . . .
F145 F 0.02165(18) 0.00114(15) 0.57637(15) 0.0516 1.0000 Uani . . . . . .
F146 F 0.1155(3) 0.17082(18) 0.5737(2) 0.0843 1.0000 Uani . . . . . .
F153 F 0.01319(19) -0.04128(16) 0.28376(18) 0.0592 1.0000 Uani . . . . . .
F154 F 0.0633(2) -0.14089(16) 0.28206(18) 0.0632 1.0000 Uani . . . . . .
F155 F 0.2312(2) -0.09909(15) 0.42930(16) 0.0566 1.0000 Uani . . . . . .
F156 F 0.07512(16) 0.03131(13) 0.35467(15) 0.0445 1.0000 Uani . . . . . .
F157 F 0.1706(2) -0.16907(15) 0.35511(17) 0.0608 1.0000 Uani . . . . . .
F164 F 0.4030(3) 0.0013(2) 0.61171(18) 0.0822 1.0000 Uani . . . . . .
F165 F 0.4822(3) -0.0464(3) 0.5463(3) 0.1047 1.0000 Uani . . . . . .
F166 F 0.31797(19) -0.02272(18) 0.39198(16) 0.0590 1.0000 Uani . . . . . .
F167 F 0.2812(2) 0.03704(18) 0.56742(15) 0.0617 1.0000 Uani . . . . . .
F168 F 0.4398(3) -0.0582(3) 0.4365(2) 0.1033 1.0000 Uani . . . . . .
N1 N 0.2724(2) 0.20097(16) 0.36678(17) 0.0252 1.0000 Uani . . . . . .
N2 N 0.2889(2) 0.22629(19) 0.40560(17) 0.0325 1.0000 Uani . . . . . .
N3 N 0.2253(2) 0.10951(16) 0.35816(17) 0.0272 1.0000 Uani . . . . . .
N4 N 0.2122(2) 0.08073(19) 0.39141(19) 0.0350 1.0000 Uani . . . . . .
N5 N 0.2590(2) 0.61615(16) 0.63662(18) 0.0288 1.0000 Uani . . . . . .
N6 N 0.2770(2) 0.58892(18) 0.60365(18) 0.0343 1.0000 Uani . . . . . .
N7 N 0.2179(2) 0.70978(17) 0.63004(18) 0.0288 1.0000 Uani . . . . . .
N8 N 0.2071(2) 0.73885(18) 0.59295(18) 0.0321 1.0000 Uani . . . . . .
P1 P 0.13678(7) 0.19349(6) 0.30112(7) 0.0388 1.0000 Uani . . . . . .
P2 P 0.26462(11) 0.22460(7) 0.24538(7) 0.0555 1.0000 Uani . . . . . .
P3 P 0.35275(7) 0.12232(6) 0.31383(6) 0.0369 1.0000 Uani . . . . . .
P41 P 0.22207(14) 0.09154(8) 0.23678(9) 0.0370 0.7000 Uani . U . . . .
P42 P 0.1874(3) 0.1081(2) 0.2359(2) 0.0364 0.3000 Uani . U . . . .
P5 P 0.11935(8) 0.63474(7) 0.65827(7) 0.0437 1.0000 Uani . . . . . .
P6 P 0.23782(14) 0.59321(7) 0.75129(8) 0.0685 1.0000 Uani . . . . . .
P8 P 0.34256(8) 0.68996(7) 0.71008(7) 0.0488 1.0000 Uani . . . . . .
P71 P 0.21465(13) 0.72952(8) 0.74920(9) 0.0385 0.7000 Uani . U . . . .
P72 P 0.1753(3) 0.7189(2) 0.7396(2) 0.0404 0.3000 Uani . U . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.4424(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C4 . H41 . 0.992 no
C4 . H42 . 0.991 no
C4 . C5 . 1.573(13) yes
C4 . P3 . 1.824(7) yes
C5 . H51 . 0.990 no
C5 . H52 . 0.991 no
C5 . P41 . 1.828(11) yes
C6 . H61 . 0.979 no
C6 . H62 . 0.981 no
C6 . H63 . 0.979 no
C6 . P3 . 1.804(7) yes
C7 . H71 . 0.984 no
C7 . H72 . 0.974 no
C7 . H73 . 0.980 no
C7 . P3 . 1.828(8) yes
C8 . C9 . 1.376(8) yes
C8 . C13 . 1.377(8) yes
C8 . Al4 . 1.986(6) yes
C9 . C10 . 1.365(9) yes
C9 . F17 . 1.368(7) yes
C10 . C11 . 1.376(9) yes
C10 . F18 . 1.362(8) yes
C11 . C12 . 1.379(9) yes
C11 . F21 . 1.341(7) yes
C12 . C13 . 1.371(8) yes
C12 . F20 . 1.345(7) yes
C13 . F19 . 1.356(6) yes
C22 . C23 . 1.369(9) yes
C22 . C27 . 1.378(8) yes
C22 . Al4 . 1.987(6) yes
C23 . C24 . 1.381(9) yes
C23 . F28 . 1.344(7) yes
C24 . C25 . 1.356(9) yes
C24 . F29 . 1.355(7) yes
C25 . C26 . 1.363(9) yes
C25 . F32 . 1.348(6) yes
C26 . C27 . 1.378(8) yes
C26 . F31 . 1.352(7) yes
C27 . F30 . 1.365(7) yes
C33 . C34 . 1.381(8) yes
C33 . C38 . 1.372(8) yes
C33 . Al4 . 1.995(6) yes
C34 . C35 . 1.370(9) yes
C34 . F39 . 1.363(7) yes
C35 . C36 . 1.373(9) yes
C35 . F40 . 1.351(7) yes
C36 . C37 . 1.371(10) yes
C36 . F43 . 1.343(7) yes
C37 . C38 . 1.387(9) yes
C37 . F42 . 1.329(7) yes
C38 . F41 . 1.354(7) yes
C45 . H451 . 0.996 no
C45 . H452 . 0.992 no
C45 . C46 . 1.697(16) yes
C45 . P1 . 1.832(8) yes
C46 . H461 . 0.992 no
C46 . H462 . 1.000 no
C46 . P2 . 1.950(10) yes
C47 . H471 . 0.984 no
C47 . H472 . 0.973 no
C47 . H473 . 0.985 no
C47 . P1 . 1.811(7) yes
C48 . H481 . 0.980 no
C48 . H482 . 0.980 no
C48 . H483 . 0.984 no
C48 . P1 . 1.813(7) yes
C49 . C50 . 1.376(8) yes
C49 . C54 . 1.376(8) yes
C49 . Al3 . 1.996(6) yes
C50 . C51 . 1.388(8) yes
C50 . F58 . 1.351(7) yes
C51 . C52 . 1.363(9) yes
C51 . F59 . 1.355(7) yes
C52 . C53 . 1.366(10) yes
C52 . F62 . 1.342(7) yes
C53 . C54 . 1.396(9) yes
C53 . F61 . 1.342(7) yes
C54 . F60 . 1.351(7) yes
C63 . C64 . 1.378(8) yes
C63 . C68 . 1.373(7) yes
C63 . Al3 . 1.986(5) yes
C64 . C65 . 1.371(9) yes
C64 . F69 . 1.355(7) yes
C65 . C66 . 1.380(9) yes
C65 . F70 . 1.352(7) yes
C66 . C67 . 1.360(9) yes
C66 . F73 . 1.346(7) yes
C67 . C68 . 1.379(8) yes
C67 . F72 . 1.352(6) yes
C68 . F71 . 1.366(6) yes
C74 . C75 . 1.376(8) yes
C74 . C79 . 1.392(8) yes
C74 . Al3 . 1.988(5) yes
C75 . C76 . 1.366(8) yes
C75 . F80 . 1.372(7) yes
C76 . C77 . 1.370(10) yes
C76 . F81 . 1.349(7) yes
C77 . C78 . 1.378(9) yes
C77 . F84 . 1.341(7) yes
C78 . C79 . 1.368(8) yes
C78 . F83 . 1.338(7) yes
C79 . F82 . 1.369(6) yes
C85 . C86 . 1.394(8) yes
C85 . C90 . 1.365(8) yes
C85 . Al1 . 1.991(6) yes
C86 . C87 . 1.351(8) yes
C86 . F94 . 1.372(7) yes
C87 . C88 . 1.368(9) yes
C87 . F95 . 1.349(7) yes
C88 . C89 . 1.372(10) yes
C88 . F98 . 1.343(7) yes
C89 . C90 . 1.375(9) yes
C89 . F97 . 1.344(8) yes
C90 . F96 . 1.356(7) yes
C99 . C100 . 1.389(8) yes
C99 . C104 . 1.374(8) yes
C99 . Al1 . 1.982(6) yes
C100 . C101 . 1.380(9) yes
C100 . F105 . 1.345(7) yes
C101 . C102 . 1.376(10) yes
C101 . F106 . 1.360(8) yes
C102 . C103 . 1.354(10) yes
C102 . F109 . 1.353(7) yes
C103 . C104 . 1.361(8) yes
C103 . F108 . 1.340(7) yes
C104 . F107 . 1.355(7) yes
C110 . C111 . 1.380(8) yes
C110 . C115 . 1.387(8) yes
C110 . Al1 . 1.996(6) yes
C111 . C112 . 1.372(8) yes
C111 . F116 . 1.354(6) yes
C112 . C113 . 1.370(9) yes
C112 . F117 . 1.350(7) yes
C113 . C114 . 1.367(10) yes
C113 . F120 . 1.341(7) yes
C114 . C115 . 1.371(9) yes
C114 . F119 . 1.353(7) yes
C115 . F118 . 1.373(7) yes
C123 . H121 . 0.987 no
C123 . H122 . 0.996 no
C123 . C124 . 1.671(16) yes
C123 . P5 . 1.799(8) yes
C124 . H1213 . 0.992 no
C124 . H1214 . 0.995 no
C124 . P6 . 1.943(13) yes
C125 . H123 . 0.985 no
C125 . H124 . 0.982 no
C125 . H125 . 0.978 no
C125 . P5 . 1.805(7) yes
C126 . H126 . 0.982 no
C126 . H127 . 0.977 no
C126 . H128 . 0.981 no
C126 . P5 . 1.841(7) yes
C128 . H129 . 0.985 no
C128 . H1210 . 0.991 no
C128 . C129 . 1.515(13) yes
C128 . P8 . 1.837(7) yes
C129 . H1211 . 1.004 no
C129 . H1212 . 0.987 no
C129 . P71 . 1.832(10) yes
C130 . H134 . 0.981 no
C130 . H135 . 0.974 no
C130 . H136 . 0.986 no
C130 . P8 . 1.830(9) yes
C131 . H131 . 1.004 no
C131 . H132 . 0.969 no
C131 . H133 . 0.973 no
C131 . P8 . 1.779(8) yes
C136 . C137 . 1.381(8) yes
C136 . C141 . 1.382(8) yes
C136 . F142 . 1.360(7) yes
C137 . C138 . 1.369(9) yes
C137 . Al2 . 1.977(6) yes
C138 . C139 . 1.372(9) yes
C138 . F143 . 1.359(7) yes
C139 . C140 . 1.372(10) yes
C139 . F146 . 1.345(8) yes
C140 . C141 . 1.353(9) yes
C140 . F144 . 1.343(7) yes
C141 . F145 . 1.350(7) yes
C147 . C148 . 1.376(9) yes
C147 . C152 . 1.380(9) yes
C147 . F153 . 1.335(7) yes
C148 . C149 . 1.354(10) yes
C148 . F154 . 1.348(7) yes
C149 . C150 . 1.382(9) yes
C149 . F157 . 1.352(7) yes
C150 . C151 . 1.375(8) yes
C150 . F155 . 1.369(7) yes
C151 . C152 . 1.380(8) yes
C151 . Al2 . 1.995(6) yes
C152 . F156 . 1.362(6) yes
C158 . C159 . 1.366(12) yes
C158 . C163 . 1.374(10) yes
C158 . F164 . 1.357(9) yes
C159 . C160 . 1.368(12) yes
C159 . F165 . 1.354(9) yes
C160 . C161 . 1.365(10) yes
C160 . F168 . 1.348(9) yes
C161 . C162 . 1.379(9) yes
C161 . F166 . 1.362(8) yes
C162 . C163 . 1.386(9) yes
C162 . Al2 . 1.992(6) yes
C163 . F167 . 1.346(8) yes
C171 . H171 . 0.983 no
C171 . H1172 . 0.981 no
C171 . H1173 . 0.977 no
C171 . P41 . 1.803(7) yes
C171 . P42 . 1.938(9) yes
C172 . H172 . 0.947 no
C172 . C173 . 1.364(12) yes
C172 . C177 . 1.386(12) yes
C173 . H173 . 0.950 no
C173 . C174 . 1.377(11) yes
C174 . H1174 . 0.951 no
C174 . C175 . 1.400(12) yes
C175 . H1175 . 0.946 no
C175 . C176 . 1.344(12) yes
C176 . H1176 . 0.953 no
C176 . C177 . 1.378(12) yes
C177 . H1177 . 0.953 no
C178 . H174 . 0.980 no
C178 . H175 . 0.977 no
C178 . H176 . 0.982 no
C178 . P2 . 1.806(6) yes
C179 . H177 . 0.980 no
C179 . H178 . 0.977 no
C179 . H179 . 0.982 no
C179 . P6 . 1.797(7) yes
C180 . H180 . 0.953 no
C180 . C181 . 1.350(14) yes
C180 . C185 . 1.385(16) yes
C181 . H1181 . 0.958 no
C181 . C182 . 1.370(13) yes
C182 . H1182 . 0.944 no
C182 . C183 . 1.348(15) yes
C183 . H1183 . 0.948 no
C183 . C184 . 1.388(16) yes
C184 . H1184 . 0.940 no
C184 . C185 . 1.376(16) yes
C185 . H1185 . 0.945 no
C186 . H187 . 0.981 no
C186 . H188 . 0.976 no
C186 . H189 . 0.980 no
C186 . P71 . 1.796(7) yes
C186 . P72 . 1.908(9) yes
C187 . H1810 . 0.982 no
C187 . H1811 . 0.983 no
C187 . H1812 . 0.980 no
C187 . P71 . 1.792(7) yes
C187 . P72 . 1.640(9) yes
C188 . H181 . 0.982 no
C188 . H182 . 0.981 no
C188 . H183 . 0.978 no
C188 . P2 . 1.775(10) yes
C189 . H184 . 0.962 no
C189 . H185 . 0.985 no
C189 . H186 . 0.987 no
C189 . P41 . 1.793(11) yes
C189 . P42 . 1.680(12) yes
C190 . H191 . 0.971 no
C190 . H192 . 0.986 no
C190 . H193 . 0.980 no
C190 . P6 . 1.716(11) yes
Al1 . N2 . 1.888(5) yes
Al2 . N4 . 1.890(5) yes
Al3 . N6 . 1.880(5) yes
Al4 . N8 . 1.907(5) yes
Cr1 . N1 . 1.786(4) yes
Cr1 . N3 . 1.782(4) yes
Cr1 . P1 . 2.3575(16) yes
Cr1 . P2 . 2.3885(18) yes
Cr1 . P3 . 2.3408(16) yes
Cr1 . P41 . 2.442(2) yes
Cr1 . P42 . 2.360(5) yes
Cr2 . N5 . 1.782(4) yes
Cr2 . N7 . 1.773(5) yes
Cr2 . P5 . 2.3641(18) yes
Cr2 . P6 . 2.3886(19) yes
Cr2 . P8 . 2.3514(19) yes
Cr2 . P71 . 2.401(2) yes
Cr2 . P72 . 2.391(5) yes
N1 . N2 . 1.151(6) yes
N3 . N4 . 1.152(6) yes
N5 . N6 . 1.160(6) yes
N7 . N8 . 1.161(6) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H41 . C4 . H42 . 108.4 no
H41 . C4 . C5 . 111.1 no
H42 . C4 . C5 . 110.8 no
H41 . C4 . P3 . 110.0 no
H42 . C4 . P3 . 110.1 no
C5 . C4 . P3 . 106.4(5) yes
C4 . C5 . H51 . 108.7 no
C4 . C5 . H52 . 108.7 no
H51 . C5 . H52 . 107.8 no
C4 . C5 . P41 . 111.9(6) yes
H51 . C5 . P41 . 109.9 no
H52 . C5 . P41 . 109.7 no
H61 . C6 . H62 . 109.5 no
H61 . C6 . H63 . 109.7 no
H62 . C6 . H63 . 109.5 no
H61 . C6 . P3 . 109.4 no
H62 . C6 . P3 . 109.3 no
H63 . C6 . P3 . 109.4 no
H71 . C7 . H72 . 109.6 no
H71 . C7 . H73 . 109.2 no
H72 . C7 . H73 . 110.0 no
H71 . C7 . P3 . 109.2 no
H72 . C7 . P3 . 109.6 no
H73 . C7 . P3 . 109.3 no
C9 . C8 . C13 . 113.4(5) yes
C9 . C8 . Al4 . 119.5(4) yes
C13 . C8 . Al4 . 127.1(4) yes
C8 . C9 . C10 . 124.8(5) yes
C8 . C9 . F17 . 119.0(5) yes
C10 . C9 . F17 . 116.2(5) yes
C9 . C10 . C11 . 119.3(6) yes
C9 . C10 . F18 . 121.8(6) yes
C11 . C10 . F18 . 118.9(6) yes
C10 . C11 . C12 . 118.8(6) yes
C10 . C11 . F21 . 120.4(6) yes
C12 . C11 . F21 . 120.8(6) yes
C11 . C12 . C13 . 119.0(5) yes
C11 . C12 . F20 . 119.4(5) yes
C13 . C12 . F20 . 121.5(6) yes
C8 . C13 . C12 . 124.6(5) yes
C8 . C13 . F19 . 118.9(5) yes
C12 . C13 . F19 . 116.4(5) yes
C23 . C22 . C27 . 114.6(5) yes
C23 . C22 . Al4 . 122.0(4) yes
C27 . C22 . Al4 . 123.4(4) yes
C22 . C23 . C24 . 122.7(6) yes
C22 . C23 . F28 . 118.5(5) yes
C24 . C23 . F28 . 118.7(6) yes
C23 . C24 . C25 . 120.7(6) yes
C23 . C24 . F29 . 120.0(6) yes
C25 . C24 . F29 . 119.3(5) yes
C24 . C25 . C26 . 118.8(5) yes
C24 . C25 . F32 . 120.9(5) yes
C26 . C25 . F32 . 120.3(5) yes
C25 . C26 . C27 . 119.3(5) yes
C25 . C26 . F31 . 118.6(5) yes
C27 . C26 . F31 . 122.0(5) yes
C22 . C27 . C26 . 123.8(5) yes
C22 . C27 . F30 . 119.9(5) yes
C26 . C27 . F30 . 116.3(5) yes
C34 . C33 . C38 . 113.3(5) yes
C34 . C33 . Al4 . 126.0(4) yes
C38 . C33 . Al4 . 119.9(4) yes
C33 . C34 . C35 . 124.5(6) yes
C33 . C34 . F39 . 119.5(5) yes
C35 . C34 . F39 . 116.0(6) yes
C34 . C35 . C36 . 119.4(6) yes
C34 . C35 . F40 . 121.7(6) yes
C36 . C35 . F40 . 118.9(6) yes
C35 . C36 . C37 . 119.4(6) yes
C35 . C36 . F43 . 120.1(6) yes
C37 . C36 . F43 . 120.5(6) yes
C36 . C37 . C38 . 118.3(6) yes
C36 . C37 . F42 . 119.9(6) yes
C38 . C37 . F42 . 121.8(6) yes
C37 . C38 . C33 . 125.1(6) yes
C37 . C38 . F41 . 115.9(5) yes
C33 . C38 . F41 . 119.0(5) yes
H451 . C45 . H452 . 108.3 no
H451 . C45 . C46 . 111.4 no
H452 . C45 . C46 . 111.2 no
H451 . C45 . P1 . 110.3 no
H452 . C45 . P1 . 110.5 no
C46 . C45 . P1 . 105.1(6) yes
C45 . C46 . H461 . 110.6 no
C45 . C46 . H462 . 110.2 no
H461 . C46 . H462 . 107.4 no
C45 . C46 . P2 . 109.2(5) yes
H461 . C46 . P2 . 109.9 no
H462 . C46 . P2 . 109.5 no
H471 . C47 . H472 . 109.7 no
H471 . C47 . H473 . 108.8 no
H472 . C47 . H473 . 109.6 no
H471 . C47 . P1 . 109.3 no
H472 . C47 . P1 . 110.0 no
H473 . C47 . P1 . 109.4 no
H481 . C48 . H482 . 109.5 no
H481 . C48 . H483 . 109.2 no
H482 . C48 . H483 . 109.2 no
H481 . C48 . P1 . 109.8 no
H482 . C48 . P1 . 109.8 no
H483 . C48 . P1 . 109.5 no
C50 . C49 . C54 . 114.1(5) yes
C50 . C49 . Al3 . 124.3(4) yes
C54 . C49 . Al3 . 121.5(4) yes
C49 . C50 . C51 . 124.2(5) yes
C49 . C50 . F58 . 121.1(5) yes
C51 . C50 . F58 . 114.7(5) yes
C50 . C51 . C52 . 119.2(6) yes
C50 . C51 . F59 . 122.0(5) yes
C52 . C51 . F59 . 118.7(5) yes
C51 . C52 . C53 . 119.5(6) yes
C51 . C52 . F62 . 120.0(6) yes
C53 . C52 . F62 . 120.5(6) yes
C52 . C53 . C54 . 119.2(6) yes
C52 . C53 . F61 . 120.0(6) yes
C54 . C53 . F61 . 120.7(6) yes
C53 . C54 . C49 . 123.7(6) yes
C53 . C54 . F60 . 117.9(5) yes
C49 . C54 . F60 . 118.5(5) yes
C64 . C63 . C68 . 113.4(5) yes
C64 . C63 . Al3 . 127.4(4) yes
C68 . C63 . Al3 . 119.2(4) yes
C63 . C64 . C65 . 124.4(5) yes
C63 . C64 . F69 . 119.0(5) yes
C65 . C64 . F69 . 116.6(5) yes
C64 . C65 . C66 . 119.0(5) yes
C64 . C65 . F70 . 121.9(6) yes
C66 . C65 . F70 . 119.1(5) yes
C65 . C66 . C67 . 119.6(5) yes
C65 . C66 . F73 . 120.4(5) yes
C67 . C66 . F73 . 120.0(6) yes
C66 . C67 . C68 . 118.5(5) yes
C66 . C67 . F72 . 119.7(5) yes
C68 . C67 . F72 . 121.9(5) yes
C67 . C68 . C63 . 125.1(5) yes
C67 . C68 . F71 . 115.7(5) yes
C63 . C68 . F71 . 119.2(5) yes
C75 . C74 . C79 . 113.8(5) yes
C75 . C74 . Al3 . 127.1(4) yes
C79 . C74 . Al3 . 119.0(4) yes
C74 . C75 . C76 . 124.0(6) yes
C74 . C75 . F80 . 119.7(5) yes
C76 . C75 . F80 . 116.3(5) yes
C75 . C76 . C77 . 119.2(6) yes
C75 . C76 . F81 . 120.9(6) yes
C77 . C76 . F81 . 119.9(5) yes
C76 . C77 . C78 . 120.3(5) yes
C76 . C77 . F84 . 120.0(6) yes
C78 . C77 . F84 . 119.7(6) yes
C77 . C78 . C79 . 117.8(6) yes
C77 . C78 . F83 . 119.9(5) yes
C79 . C78 . F83 . 122.3(6) yes
C74 . C79 . C78 . 124.8(5) yes
C74 . C79 . F82 . 118.7(5) yes
C78 . C79 . F82 . 116.5(5) yes
C86 . C85 . C90 . 113.3(5) yes
C86 . C85 . Al1 . 126.7(4) yes
C90 . C85 . Al1 . 120.0(4) yes
C85 . C86 . C87 . 125.5(6) yes
C85 . C86 . F94 . 118.8(5) yes
C87 . C86 . F94 . 115.7(5) yes
C86 . C87 . C88 . 118.5(5) yes
C86 . C87 . F95 . 122.3(6) yes
C88 . C87 . F95 . 119.2(6) yes
C87 . C88 . C89 . 119.3(6) yes
C87 . C88 . F98 . 120.0(6) yes
C89 . C88 . F98 . 120.7(6) yes
C88 . C89 . C90 . 119.7(6) yes
C88 . C89 . F97 . 120.0(6) yes
C90 . C89 . F97 . 120.3(6) yes
C89 . C90 . C85 . 123.6(6) yes
C89 . C90 . F96 . 117.7(5) yes
C85 . C90 . F96 . 118.7(5) yes
C100 . C99 . C104 . 113.8(5) yes
C100 . C99 . Al1 . 126.2(4) yes
C104 . C99 . Al1 . 119.9(4) yes
C99 . C100 . C101 . 122.8(6) yes
C99 . C100 . F105 . 119.7(5) yes
C101 . C100 . F105 . 117.4(6) yes
C100 . C101 . C102 . 119.1(6) yes
C100 . C101 . F106 . 120.8(7) yes
C102 . C101 . F106 . 120.0(6) yes
C101 . C102 . C103 . 120.3(6) yes
C101 . C102 . F109 . 118.6(7) yes
C103 . C102 . F109 . 121.1(6) yes
C102 . C103 . C104 . 118.4(6) yes
C102 . C103 . F108 . 117.8(6) yes
C104 . C103 . F108 . 123.7(7) yes
C99 . C104 . C103 . 125.5(6) yes
C99 . C104 . F107 . 118.4(5) yes
C103 . C104 . F107 . 116.2(5) yes
C111 . C110 . C115 . 112.8(5) yes
C111 . C110 . Al1 . 127.0(4) yes
C115 . C110 . Al1 . 119.5(4) yes
C110 . C111 . C112 . 123.9(5) yes
C110 . C111 . F116 . 119.5(5) yes
C112 . C111 . F116 . 116.6(5) yes
C111 . C112 . C113 . 120.3(6) yes
C111 . C112 . F117 . 121.0(5) yes
C113 . C112 . F117 . 118.7(5) yes
C112 . C113 . C114 . 118.7(6) yes
C112 . C113 . F120 . 120.9(6) yes
C114 . C113 . F120 . 120.4(6) yes
C113 . C114 . C115 . 119.0(6) yes
C113 . C114 . F119 . 119.9(6) yes
C115 . C114 . F119 . 121.1(6) yes
C110 . C115 . C114 . 125.3(6) yes
C110 . C115 . F118 . 118.3(5) yes
C114 . C115 . F118 . 116.4(5) yes
H121 . C123 . H122 . 108.8 no
H121 . C123 . C124 . 110.8 no
H122 . C123 . C124 . 110.0 no
H121 . C123 . P5 . 112.0 no
H122 . C123 . P5 . 111.4 no
C124 . C123 . P5 . 103.7(6) yes
C123 . C124 . H1213 . 109.8 no
C123 . C124 . H1214 . 109.0 no
H1213 . C124 . H1214 . 107.2 no
C123 . C124 . P6 . 113.1(6) yes
H1213 . C124 . P6 . 108.8 no
H1214 . C124 . P6 . 108.8 no
H123 . C125 . H124 . 108.9 no
H123 . C125 . H125 . 109.2 no
H124 . C125 . H125 . 109.4 no
H123 . C125 . P5 . 109.6 no
H124 . C125 . P5 . 109.7 no
H125 . C125 . P5 . 109.9 no
H126 . C126 . H127 . 109.6 no
H126 . C126 . H128 . 109.3 no
H127 . C126 . H128 . 109.7 no
H126 . C126 . P5 . 109.2 no
H127 . C126 . P5 . 109.6 no
H128 . C126 . P5 . 109.4 no
H129 . C128 . H1210 . 109.0 no
H129 . C128 . C129 . 111.2 no
H1210 . C128 . C129 . 110.9 no
H129 . C128 . P8 . 110.1 no
H1210 . C128 . P8 . 110.1 no
C129 . C128 . P8 . 105.5(6) yes
C128 . C129 . H1211 . 108.5 no
C128 . C129 . H1212 . 109.7 no
H1211 . C129 . H1212 . 107.1 no
C128 . C129 . P71 . 112.4(5) yes
H1211 . C129 . P71 . 109.2 no
H1212 . C129 . P71 . 109.8 no
H134 . C130 . H135 . 109.9 no
H134 . C130 . H136 . 108.9 no
H135 . C130 . H136 . 109.5 no
H134 . C130 . P8 . 109.4 no
H135 . C130 . P8 . 109.8 no
H136 . C130 . P8 . 109.4 no
H131 . C131 . H132 . 108.4 no
H131 . C131 . H133 . 108.1 no
H132 . C131 . H133 . 111.0 no
H131 . C131 . P8 . 108.7 no
H132 . C131 . P8 . 110.4 no
H133 . C131 . P8 . 110.2 no
C137 . C136 . C141 . 124.1(6) yes
C137 . C136 . F142 . 120.0(5) yes
C141 . C136 . F142 . 115.9(5) yes
C136 . C137 . C138 . 113.9(5) yes
C136 . C137 . Al2 . 121.2(4) yes
C138 . C137 . Al2 . 124.7(5) yes
C137 . C138 . C139 . 124.1(6) yes
C137 . C138 . F143 . 118.5(5) yes
C139 . C138 . F143 . 117.3(6) yes
C138 . C139 . C140 . 119.2(6) yes
C138 . C139 . F146 . 120.6(6) yes
C140 . C139 . F146 . 120.1(6) yes
C139 . C140 . C141 . 119.8(6) yes
C139 . C140 . F144 . 120.0(6) yes
C141 . C140 . F144 . 120.2(6) yes
C136 . C141 . C140 . 118.9(6) yes
C136 . C141 . F145 . 121.2(5) yes
C140 . C141 . F145 . 120.0(5) yes
C148 . C147 . C152 . 118.1(6) yes
C148 . C147 . F153 . 119.7(6) yes
C152 . C147 . F153 . 122.2(6) yes
C147 . C148 . C149 . 120.0(6) yes
C147 . C148 . F154 . 120.3(6) yes
C149 . C148 . F154 . 119.7(6) yes
C148 . C149 . C150 . 119.6(6) yes
C148 . C149 . F157 . 119.6(6) yes
C150 . C149 . F157 . 120.8(6) yes
C149 . C150 . C151 . 123.6(6) yes
C149 . C150 . F155 . 116.6(5) yes
C151 . C150 . F155 . 119.8(6) yes
C150 . C151 . C152 . 114.1(6) yes
C150 . C151 . Al2 . 125.8(5) yes
C152 . C151 . Al2 . 120.0(4) yes
C147 . C152 . C151 . 124.5(5) yes
C147 . C152 . F156 . 116.3(5) yes
C151 . C152 . F156 . 119.2(5) yes
C159 . C158 . C163 . 119.6(7) yes
C159 . C158 . F164 . 120.0(7) yes
C163 . C158 . F164 . 120.4(8) yes
C158 . C159 . C160 . 120.6(7) yes
C158 . C159 . F165 . 119.7(8) yes
C160 . C159 . F165 . 119.7(8) yes
C159 . C160 . C161 . 117.8(7) yes
C159 . C160 . F168 . 119.7(7) yes
C161 . C160 . F168 . 122.5(7) yes
C160 . C161 . C162 . 124.9(7) yes
C160 . C161 . F166 . 116.3(6) yes
C162 . C161 . F166 . 118.9(6) yes
C161 . C162 . C163 . 114.6(6) yes
C161 . C162 . Al2 . 120.1(5) yes
C163 . C162 . Al2 . 125.2(5) yes
C162 . C163 . C158 . 122.4(7) yes
C162 . C163 . F167 . 119.5(6) yes
C158 . C163 . F167 . 118.0(6) yes
H171 . C171 . H1172 . 109.1 no
H171 . C171 . H1173 . 109.5 no
H1172 . C171 . H1173 . 109.7 no
H171 . C171 . P41 . 109.3 no
H1172 . C171 . P41 . 109.5 no
H1173 . C171 . P41 . 109.7 no
H171 . C171 . P42 . 125.7 no
H1172 . C171 . P42 . 113.8 no
H1173 . C171 . P42 . 85.7 no
P41 . C171 . P42 . 24.8(2) yes
H172 . C172 . C173 . 120.3 no
H172 . C172 . C177 . 119.9 no
C173 . C172 . C177 . 119.8(8) yes
C172 . C173 . H173 . 119.7 no
C172 . C173 . C174 . 120.5(8) yes
H173 . C173 . C174 . 119.8 no
C173 . C174 . H1174 . 120.8 no
C173 . C174 . C175 . 119.4(8) yes
H1174 . C174 . C175 . 119.8 no
C174 . C175 . H1175 . 120.5 no
C174 . C175 . C176 . 119.6(7) yes
H1175 . C175 . C176 . 119.9 no
C175 . C176 . H1176 . 119.8 no
C175 . C176 . C177 . 121.3(8) yes
H1176 . C176 . C177 . 118.9 no
C172 . C177 . C176 . 119.3(8) yes
C172 . C177 . H1177 . 120.4 no
C176 . C177 . H1177 . 120.2 no
H174 . C178 . H175 . 109.8 no
H174 . C178 . H176 . 109.3 no
H175 . C178 . H176 . 109.6 no
H174 . C178 . P2 . 109.4 no
H175 . C178 . P2 . 109.5 no
H176 . C178 . P2 . 109.3 no
H177 . C179 . H178 . 109.8 no
H177 . C179 . H179 . 109.3 no
H178 . C179 . H179 . 109.6 no
H177 . C179 . P6 . 109.5 no
H178 . C179 . P6 . 109.5 no
H179 . C179 . P6 . 109.1 no
H180 . C180 . C181 . 120.2 no
H180 . C180 . C185 . 119.4 no
C181 . C180 . C185 . 120.3(9) yes
C180 . C181 . H1181 . 118.9 no
C180 . C181 . C182 . 121.9(10) yes
H1181 . C181 . C182 . 119.2 no
C181 . C182 . H1182 . 120.5 no
C181 . C182 . C183 . 118.7(10) yes
H1182 . C182 . C183 . 120.8 no
C182 . C183 . H1183 . 119.3 no
C182 . C183 . C184 . 120.5(10) yes
H1183 . C183 . C184 . 120.2 no
C183 . C184 . H1184 . 118.9 no
C183 . C184 . C185 . 120.6(10) yes
H1184 . C184 . C185 . 120.5 no
C180 . C185 . C184 . 117.9(10) yes
C180 . C185 . H1185 . 122.2 no
C184 . C185 . H1185 . 119.9 no
H187 . C186 . H188 . 109.8 no
H187 . C186 . H189 . 109.4 no
H188 . C186 . H189 . 109.8 no
H187 . C186 . P71 . 109.1 no
H188 . C186 . P71 . 109.4 no
H189 . C186 . P71 . 109.4 no
H187 . C186 . P72 . 120.8 no
H188 . C186 . P72 . 119.5 no
H189 . C186 . P72 . 83.4 no
P71 . C186 . P72 . 26.0(2) yes
H1810 . C187 . H1811 . 109.1 no
H1810 . C187 . H1812 . 109.3 no
H1811 . C187 . H1812 . 109.2 no
H1810 . C187 . P71 . 110.0 no
H1811 . C187 . P71 . 109.6 no
H1812 . C187 . P71 . 109.6 no
H1810 . C187 . P72 . 84.6 no
H1811 . C187 . P72 . 131.3 no
H1812 . C187 . P72 . 109.4 no
P71 . C187 . P72 . 27.9(2) yes
H181 . C188 . H182 . 109.2 no
H181 . C188 . H183 . 109.5 no
H182 . C188 . H183 . 109.6 no
H181 . C188 . P2 . 109.4 no
H182 . C188 . P2 . 109.5 no
H183 . C188 . P2 . 109.7 no
H184 . C189 . H185 . 110.5 no
H184 . C189 . H186 . 110.4 no
H185 . C189 . H186 . 108.5 no
H184 . C189 . P41 . 110.1 no
H185 . C189 . P41 . 108.8 no
H186 . C189 . P41 . 108.5 no
H184 . C189 . P42 . 83.6 no
H185 . C189 . P42 . 125.0 no
H186 . C189 . P42 . 115.5 no
P41 . C189 . P42 . 26.9(3) yes
H191 . C190 . H192 . 109.7 no
H191 . C190 . H193 . 110.2 no
H192 . C190 . H193 . 108.9 no
H191 . C190 . P6 . 109.6 no
H192 . C190 . P6 . 109.0 no
H193 . C190 . P6 . 109.4 no
C110 . Al1 . C85 . 114.2(2) yes
C110 . Al1 . C99 . 113.8(2) yes
C85 . Al1 . C99 . 113.3(2) yes
C110 . Al1 . N2 . 100.3(2) yes
C85 . Al1 . N2 . 105.9(2) yes
C99 . Al1 . N2 . 108.0(2) yes
C151 . Al2 . C162 . 113.6(3) yes
C151 . Al2 . C137 . 111.3(2) yes
C162 . Al2 . C137 . 114.6(2) yes
C151 . Al2 . N4 . 102.4(2) yes
C162 . Al2 . N4 . 105.8(2) yes
C137 . Al2 . N4 . 108.2(2) yes
C49 . Al3 . C74 . 114.1(2) yes
C49 . Al3 . C63 . 113.7(2) yes
C74 . Al3 . C63 . 111.4(2) yes
C49 . Al3 . N6 . 105.5(2) yes
C74 . Al3 . N6 . 102.8(2) yes
C63 . Al3 . N6 . 108.4(2) yes
C33 . Al4 . C22 . 115.7(2) yes
C33 . Al4 . C8 . 113.4(2) yes
C22 . Al4 . C8 . 116.5(2) yes
C33 . Al4 . N8 . 100.0(2) yes
C22 . Al4 . N8 . 104.8(2) yes
C8 . Al4 . N8 . 103.6(2) yes
N1 . Cr1 . N3 . 88.77(19) yes
N1 . Cr1 . P1 . 90.35(14) yes
N3 . Cr1 . P1 . 91.09(14) yes
N1 . Cr1 . P2 . 91.08(14) yes
N3 . Cr1 . P2 . 176.06(15) yes
P1 . Cr1 . P2 . 84.97(7) yes
N1 . Cr1 . P3 . 91.80(14) yes
N3 . Cr1 . P3 . 91.06(14) yes
P1 . Cr1 . P3 . 176.98(7) yes
P2 . Cr1 . P3 . 92.87(7) yes
N1 . Cr1 . P41 . 172.25(15) yes
N3 . Cr1 . P41 . 88.86(14) yes
P1 . Cr1 . P41 . 97.07(8) yes
P2 . Cr1 . P41 . 91.79(7) yes
P3 . Cr1 . P41 . 80.86(8) yes
N1 . Cr1 . P42 . 168.0(2) yes
N3 . Cr1 . P42 . 90.48(19) yes
P1 . Cr1 . P42 . 77.66(16) yes
P2 . Cr1 . P42 . 88.85(14) yes
P3 . Cr1 . P42 . 100.21(16) yes
P41 . Cr1 . P42 . 19.45(14) yes
N5 . Cr2 . N7 . 89.61(19) yes
N5 . Cr2 . P5 . 91.44(15) yes
N7 . Cr2 . P5 . 88.29(14) yes
N5 . Cr2 . P6 . 89.20(14) yes
N7 . Cr2 . P6 . 173.36(16) yes
P5 . Cr2 . P6 . 85.21(8) yes
N5 . Cr2 . P8 . 89.50(15) yes
N7 . Cr2 . P8 . 91.83(14) yes
P5 . Cr2 . P8 . 179.05(7) yes
P6 . Cr2 . P8 . 94.70(9) yes
N5 . Cr2 . P71 . 169.73(16) yes
N7 . Cr2 . P71 . 89.32(15) yes
P5 . Cr2 . P71 . 98.74(8) yes
P6 . Cr2 . P71 . 93.00(7) yes
P8 . Cr2 . P71 . 80.32(8) yes
N5 . Cr2 . P72 . 169.9(2) yes
N7 . Cr2 . P72 . 88.85(19) yes
P5 . Cr2 . P72 . 78.55(16) yes
P6 . Cr2 . P72 . 91.17(15) yes
P8 . Cr2 . P72 . 100.51(17) yes
P71 . Cr2 . P72 . 20.19(14) yes
Cr1 . N1 . N2 . 175.6(4) yes
Al1 . N2 . N1 . 172.0(4) yes
Cr1 . N3 . N4 . 176.0(4) yes
Al2 . N4 . N3 . 170.6(4) yes
Cr2 . N5 . N6 . 175.7(4) yes
Al3 . N6 . N5 . 169.6(4) yes
Cr2 . N7 . N8 . 176.1(4) yes
Al4 . N8 . N7 . 173.3(4) yes
C45 . P1 . C48 . 106.2(4) yes
C45 . P1 . C47 . 102.2(4) yes
C48 . P1 . C47 . 102.9(3) yes
C45 . P1 . Cr1 . 112.6(3) yes
C48 . P1 . Cr1 . 112.7(2) yes
C47 . P1 . Cr1 . 118.8(2) yes
C46 . P2 . C178 . 99.7(4) yes
C46 . P2 . C188 . 98.1(5) yes
C178 . P2 . C188 . 105.7(4) yes
C46 . P2 . Cr1 . 106.2(3) yes
C178 . P2 . Cr1 . 114.5(2) yes
C188 . P2 . Cr1 . 127.7(3) yes
C7 . P3 . C4 . 102.4(4) yes
C7 . P3 . C6 . 101.4(4) yes
C4 . P3 . C6 . 105.2(3) yes
C7 . P3 . Cr1 . 119.4(3) yes
C4 . P3 . Cr1 . 113.4(2) yes
C6 . P3 . Cr1 . 113.3(2) yes
C5 . P41 . C171 . 104.9(4) yes
C5 . P41 . C189 . 99.0(5) yes
C171 . P41 . C189 . 100.6(4) yes
C5 . P41 . Cr1 . 108.2(3) yes
C171 . P41 . Cr1 . 113.8(2) yes
C189 . P41 . Cr1 . 127.5(4) yes
C171 . P42 . Cr1 . 112.1(3) yes
C171 . P42 . C189 . 99.5(5) yes
Cr1 . P42 . C189 . 140.4(5) yes
C126 . P5 . C125 . 102.9(4) yes
C126 . P5 . C123 . 102.9(4) yes
C125 . P5 . C123 . 105.0(4) yes
C126 . P5 . Cr2 . 118.1(2) yes
C125 . P5 . Cr2 . 112.6(2) yes
C123 . P5 . Cr2 . 113.8(3) yes
C124 . P6 . C179 . 100.7(5) yes
C124 . P6 . Cr2 . 103.8(4) yes
C179 . P6 . Cr2 . 114.4(2) yes
C124 . P6 . C190 . 99.3(8) yes
C179 . P6 . C190 . 105.8(5) yes
Cr2 . P6 . C190 . 128.1(5) yes
C128 . P8 . C130 . 105.6(4) yes
C128 . P8 . C131 . 104.1(4) yes
C130 . P8 . C131 . 101.3(5) yes
C128 . P8 . Cr2 . 113.2(2) yes
C130 . P8 . Cr2 . 111.7(2) yes
C131 . P8 . Cr2 . 119.5(4) yes
C129 . P71 . C186 . 102.6(4) yes
C129 . P71 . C187 . 100.2(5) yes
C186 . P71 . C187 . 102.1(4) yes
C129 . P71 . Cr2 . 108.2(3) yes
C186 . P71 . Cr2 . 115.1(2) yes
C187 . P71 . Cr2 . 125.6(3) yes
C186 . P72 . Cr2 . 111.2(3) yes
C186 . P72 . C187 . 103.4(4) yes
Cr2 . P72 . C187 . 135.3(5) yes


####################################################################### 
# 
# 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_20230906LeonN
_database_code_depnum_ccdc_archive 'CCDC 2346957'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;


_cell_length_a                   12.20110(10)
_cell_length_b                   24.5110(3)
_cell_length_c                   25.0556(2)
_cell_angle_alpha                92.0680(10)
_cell_angle_beta                 99.1110(10)
_cell_angle_gamma                92.3970(10)
_cell_volume                     7385.21(13)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.2130 0.2455 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -0.0483 2.7339 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C136 H132 Al4 F60 Mo2 N10 P8 
# Dc =      1.62 Fooo =   3628.00 Mu =     36.03 M =   3594.09
# Found Formula = C136 H120 Al4 F60 Mo2 N8 P8 
# Dc =      1.60 FOOO =   3576.00 Mu =     35.93 M =   3553.99

_chemical_formula_sum            'C68 H60 Al2 F30 Mo N4 P4'
_chemical_formula_moiety         'C56 H48 Al2 F30 Mo N4 P4, 2(C6 H6)'
_chemical_compound_source        .
_chemical_formula_weight         1776.98


_cell_measurement_reflns_used    58029
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      79.66
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.170

_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3576
_exptl_absorpt_coefficient_mu    3.593

# Sheldrick geometric approximatio 0.65 0.90 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)
;
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.90

_diffrn_measurement_method       'φ & ω scans'
_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

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_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 (Sheldrick, 2015)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            117768
_diffrn_reflns_av_unetI/netI     0.057
_reflns_number_total             31224
_diffrn_reflns_av_R_equivalents  0.044
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 31224 
# Theoretical number of reflections is about 64870 


_diffrn_reflns_theta_min         3.577
_diffrn_reflns_theta_max         80.662
_diffrn_measured_fraction_theta_max 0.962

_diffrn_reflns_theta_full        69.369
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              -31
_reflns_limit_k_max              31
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.43
_refine_diff_density_max         5.19


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     1963
_refine_ls_number_reflns         31217
_oxford_refine_ls_R_factor_ref   0.0789
_refine_ls_R_factor_all          0.0789
_refine_ls_wR_factor_ref         0.1801
_refine_ls_wR_factor_all         0.1801
_refine_ls_goodness_of_fit_ref   1.0137
_refine_ls_shift/su_max          0.0091397
_refine_ls_shift/su_mean         0.0000911


# Computed with I/sigma = -10 
_oxford_reflns_number_all        31217
_oxford_refine_ls_R_factor_all   0.0789
_oxford_refine_ls_wR_factor_all  0.1801

# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                26291
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_gt          0.1731


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² +31.36P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Mo1 Mo 0.41691(3) 0.237450(13) 0.711381(12) 0.0251 1.0000 Uani . . . . . .
Mo2 Mo 0.95964(3) 0.264606(14) 0.194957(13) 0.0299 1.0000 Uani . . . . . .
P4 P 0.23420(9) 0.18991(5) 0.71681(4) 0.0297 1.0000 Uani . . . . . .
P3 P 0.47246(9) 0.17656(5) 0.79061(4) 0.0303 1.0000 Uani . . . . . .
P2 P 0.59865(9) 0.28970(5) 0.71598(4) 0.0309 1.0000 Uani . . . . . .
P1 P 0.38357(10) 0.32115(5) 0.76984(4) 0.0332 1.0000 Uani . . . . . .
P6 P 1.09995(10) 0.31056(5) 0.14704(5) 0.0372 1.0000 Uani . . . . . .
Al4 Al 0.96475(10) 0.10614(5) 0.06565(5) 0.0278 1.0000 Uani . . . . . .
P8 P 0.82953(11) 0.22072(6) 0.24978(5) 0.0435 1.0000 Uani . . . . . .
Al1 Al 0.45461(11) 0.08801(5) 0.57815(5) 0.0330 1.0000 Uani . . . . . .
Al2 Al 0.29189(11) 0.33874(6) 0.54826(5) 0.0318 1.0000 Uani . . . . . .
Al3 Al 0.64091(12) 0.33277(6) 0.07440(6) 0.0391 1.0000 Uani . . . . . .
P7 P 0.95457(14) 0.34404(6) 0.26201(6) 0.0533 1.0000 Uani . . . . . .
P5 P 1.13914(13) 0.23372(7) 0.24941(6) 0.0537 1.0000 Uani . . . . . .
F57 F 0.1217(2) 0.32807(12) 0.62379(10) 0.0386 1.0000 Uani . . . . . .
F71 F 0.7720(2) 0.05548(11) -0.02888(10) 0.0389 1.0000 Uani . . . . . .
F69 F 0.5643(2) -0.05101(11) 0.07466(12) 0.0421 1.0000 Uani . . . . . .
F82 F 1.2036(2) 0.15659(11) 0.09049(11) 0.0375 1.0000 Uani . . . . . .
F81 F 1.0262(2) -0.01564(11) 0.10681(11) 0.0399 1.0000 Uani . . . . . .
F93 F 0.2779(2) -0.01222(11) 0.54510(12) 0.0449 1.0000 Uani . . . . . .
F104 F 1.1253(2) 0.07753(12) -0.01916(11) 0.0416 1.0000 Uani . . . . . .
F92 F 0.3160(2) 0.17594(11) 0.51441(12) 0.0444 1.0000 Uani . . . . . .
F72 F 0.6947(3) -0.01166(13) 0.16647(11) 0.0509 1.0000 Uani . . . . . .
F115 F 0.4964(2) 0.26100(12) 0.52565(11) 0.0448 1.0000 Uani . . . . . .
F90 F 0.0867(2) -0.01975(12) 0.47640(12) 0.0456 1.0000 Uani . . . . . .
F126 F 0.1230(2) 0.43171(13) 0.57695(14) 0.0504 1.0000 Uani . . . . . .
F70 F 0.8671(2) 0.05989(13) 0.16118(10) 0.0468 1.0000 Uani . . . . . .
F60 F -0.0916(2) 0.29272(13) 0.61055(11) 0.0451 1.0000 Uani . . . . . .
F58 F 0.1258(2) 0.29080(13) 0.43762(10) 0.0453 1.0000 Uani . . . . . .
F68 F 0.6031(2) -0.01637(12) -0.02352(10) 0.0416 1.0000 Uani . . . . . .
F83 F 1.2229(3) -0.05534(12) 0.14379(11) 0.0488 1.0000 Uani . . . . . .
F125 F 0.5079(2) 0.40762(12) 0.59004(15) 0.0531 1.0000 Uani . . . . . .
F137 F 0.4595(2) 0.10884(13) 0.45132(12) 0.0473 1.0000 Uani . . . . . .
F148 F 0.3351(2) 0.03658(12) 0.66564(12) 0.0445 1.0000 Uani . . . . . .
F59 F -0.1982(2) 0.25660(13) 0.51048(12) 0.0479 1.0000 Uani . . . . . .
F79 F 1.3995(2) 0.11691(14) 0.13042(13) 0.0520 1.0000 Uani . . . . . .
F91 F 0.0037(2) 0.07148(14) 0.42865(12) 0.0527 1.0000 Uani . . . . . .
F94 F 0.1199(3) 0.16888(13) 0.44747(13) 0.0536 1.0000 Uani . . . . . .
F103 F 0.8342(3) 0.19423(13) -0.00284(12) 0.0510 1.0000 Uani . . . . . .
F147 F 0.6538(2) 0.00286(12) 0.58694(13) 0.0495 1.0000 Uani . . . . . .
F112 F 0.5909(3) 0.24997(14) 0.43658(14) 0.0571 1.0000 Uani . . . . . .
F136 F 0.7016(2) 0.11616(13) 0.61898(13) 0.0519 1.0000 Uani . . . . . .
F114 F 0.2625(3) 0.39159(13) 0.44079(12) 0.0503 1.0000 Uani . . . . . .
F80 F 1.4108(3) 0.01010(15) 0.15765(13) 0.0581 1.0000 Uani . . . . . .
F116 F 0.3553(3) 0.37912(14) 0.35058(11) 0.0549 1.0000 Uani . . . . . .
F61 F -0.0864(3) 0.25464(15) 0.42539(12) 0.0565 1.0000 Uani . . . . . .
F159 F 0.3409(3) 0.12815(13) -0.00109(14) 0.0556 1.0000 Uani . . . . . .
F157 F 0.6926(2) 0.20715(13) 0.06796(14) 0.0538 1.0000 Uani . . . . . .
F156 F 0.5601(3) 0.11832(13) 0.03503(16) 0.0629 1.0000 Uani . . . . . .
F123 F 0.1665(3) 0.52834(14) 0.63023(16) 0.0647 1.0000 Uani . . . . . .
F113 F 0.5219(3) 0.30868(15) 0.34893(13) 0.0607 1.0000 Uani . . . . . .
F145 F 0.3905(3) -0.04096(14) 0.73669(14) 0.0610 1.0000 Uani . . . . . .
F149 F 0.7072(3) -0.07445(14) 0.65701(16) 0.0651 1.0000 Uani . . . . . .
F138 F 0.8737(3) 0.14219(15) 0.56803(17) 0.0682 1.0000 Uani . . . . . .
F101 F 1.1504(3) 0.12057(16) -0.11316(12) 0.0615 1.0000 Uani . . . . . .
F134 F 0.6306(3) 0.13170(15) 0.40101(15) 0.0641 1.0000 Uani . . . . . .
F102 F 1.0188(4) 0.20116(17) -0.15284(13) 0.0777 1.0000 Uani . . . . . .
F105 F 0.8578(4) 0.23684(16) -0.09829(14) 0.0722 1.0000 Uani . . . . . .
F158 F 0.2531(3) 0.22688(15) -0.00140(18) 0.0714 1.0000 Uani . . . . . .
F135 F 0.8397(3) 0.14830(15) 0.45866(18) 0.0710 1.0000 Uani . . . . . .
F146 F 0.5765(4) -0.09757(15) 0.73274(16) 0.0724 1.0000 Uani . . . . . .
N3 N 0.3708(3) 0.27675(14) 0.64776(14) 0.0277 1.0000 Uani . . . . . .
F172 F 0.5607(3) 0.32746(19) 0.18644(16) 0.0762 1.0000 Uani . . . . . .
F124 F 0.3779(4) 0.56821(15) 0.65934(19) 0.0835 1.0000 Uani . . . . . .
N4 N 0.3528(3) 0.29765(15) 0.60753(14) 0.0325 1.0000 Uani . . . . . .
F127 F 0.5488(3) 0.50703(16) 0.6393(2) 0.0857 1.0000 Uani . . . . . .
F183 F 0.6521(4) 0.2957(2) -0.04967(16) 0.0841 1.0000 Uani . . . . . .
F160 F 0.3825(3) 0.31664(14) 0.0337(2) 0.0826 1.0000 Uani . . . . . .
N5 N 0.8357(3) 0.29375(15) 0.15106(14) 0.0343 1.0000 Uani . . . . . .
N7 N 0.9568(3) 0.20261(15) 0.14494(14) 0.0297 1.0000 Uani . . . . . .
N1 N 0.4424(3) 0.17888(14) 0.66285(14) 0.0286 1.0000 Uani . . . . . .
N2 N 0.4507(3) 0.14528(15) 0.63133(15) 0.0340 1.0000 Uani . . . . . .
F171 F 0.5501(5) 0.45167(17) 0.0479(2) 0.0938 1.0000 Uani . . . . . .
N8 N 0.9567(3) 0.16765(15) 0.11416(14) 0.0316 1.0000 Uani . . . . . .
F180 F 0.7460(4) 0.3462(2) -0.12489(14) 0.0949 1.0000 Uani . . . . . .
N6 N 0.7595(3) 0.31118(17) 0.12500(16) 0.0403 1.0000 Uani . . . . . .
F169 F 0.4560(4) 0.3979(2) 0.24329(17) 0.0968 1.0000 Uani . . . . . .
C76 C 1.1166(4) 0.01896(18) 0.11265(17) 0.0328 1.0000 Uani . . . . . .
C77 C 1.1057(4) 0.07293(18) 0.09833(16) 0.0300 1.0000 Uani . . . . . .
F170 F 0.4046(5) 0.4963(2) 0.2039(3) 0.1148 1.0000 Uani . . . . . .
C13 C 0.1748(4) 0.14653(18) 0.65716(18) 0.0338 1.0000 Uani . . . . . .
H131 H 0.2316 0.1214 0.6484 0.0418 1.0000 Uiso . . . . . .
H132 H 0.1112 0.1240 0.6658 0.0418 1.0000 Uiso . . . . . .
C78 C 1.2048(4) 0.10338(18) 0.10481(17) 0.0321 1.0000 Uani . . . . . .
C132 C 0.5737(4) 0.11100(19) 0.5374(2) 0.0383 1.0000 Uani . . . . . .
F182 F 0.7932(5) 0.4355(2) 0.07782(19) 0.1195 1.0000 Uani . . . . . .
C66 C 0.8280(3) 0.06007(17) 0.06619(17) 0.0299 1.0000 Uani . . . . . .
C88 C 0.3046(4) 0.08221(18) 0.53280(17) 0.0321 1.0000 Uani . . . . . .
C143 C 0.4932(4) 0.02437(19) 0.62421(19) 0.0374 1.0000 Uani . . . . . .
C111 C 0.4588(4) 0.29155(19) 0.48340(19) 0.0371 1.0000 Uani . . . . . .
C67 C 0.7565(4) 0.03935(17) 0.02093(16) 0.0289 1.0000 Uani . . . . . .
C75 C 1.2169(4) -0.0027(2) 0.13250(17) 0.0377 1.0000 Uani . . . . . .
C87 C 0.2598(4) 0.12690(18) 0.50622(19) 0.0345 1.0000 Uani . . . . . .
C110 C 0.3753(4) 0.32698(19) 0.48695(18) 0.0356 1.0000 Uani . . . . . .
C65 C 0.8012(4) 0.04176(19) 0.11454(17) 0.0344 1.0000 Uani . . . . . .
C51 C 0.0716(4) 0.31099(19) 0.57322(17) 0.0328 1.0000 Uani . . . . . .
C64 C 0.7150(4) 0.00569(19) 0.11842(18) 0.0357 1.0000 Uani . . . . . .
C63 C 0.6473(4) -0.01438(18) 0.07173(18) 0.0334 1.0000 Uani . . . . . .
C52 C 0.1333(4) 0.31179(18) 0.53165(17) 0.0330 1.0000 Uani . . . . . .
C150 C 0.5178(4) 0.16744(19) 0.0341(2) 0.0385 1.0000 Uani . . . . . .
C122 C 0.2310(4) 0.4479(2) 0.59250(19) 0.0377 1.0000 Uani . . . . . .
C9 C 0.5157(4) 0.1088(2) 0.7708(2) 0.0403 1.0000 Uani . . . . . .
H91 H 0.5198 0.0853 0.8022 0.0495 1.0000 Uiso . . . . . .
H92 H 0.4584 0.0922 0.7418 0.0495 1.0000 Uiso . . . . . .
C89 C 0.2417(4) 0.03390(17) 0.52158(18) 0.0322 1.0000 Uani . . . . . .
C99 C 0.9811(4) 0.13571(18) -0.00618(17) 0.0319 1.0000 Uani . . . . . .
C100 C 1.0589(4) 0.11790(18) -0.03643(17) 0.0326 1.0000 Uani . . . . . .
F181 F 0.8510(6) 0.4454(2) -0.1022(2) 0.1243 1.0000 Uani . . . . . .
C85 C 0.1008(4) 0.0746(2) 0.46201(18) 0.0384 1.0000 Uani . . . . . .
C84 C 0.1422(4) 0.02922(19) 0.48682(19) 0.0361 1.0000 Uani . . . . . .
C151 C 0.5842(4) 0.2141(2) 0.05101(18) 0.0366 1.0000 Uani . . . . . .
C19 C 0.2931(4) 0.36965(19) 0.73183(19) 0.0380 1.0000 Uani . . . . . .
H1191 H 0.3083 0.3687 0.6943 0.0466 1.0000 Uiso . . . . . .
H1192 H 0.2151 0.3561 0.7307 0.0466 1.0000 Uiso . . . . . .
C73 C 1.3064(4) 0.0844(2) 0.12513(18) 0.0370 1.0000 Uani . . . . . .
C62 C 0.6681(3) 0.00276(18) 0.02226(17) 0.0309 1.0000 Uani . . . . . .
C142 C 0.5858(4) -0.0061(2) 0.6236(2) 0.0403 1.0000 Uani . . . . . .
F173 F 0.4526(6) 0.52302(19) 0.1065(3) 0.1312 1.0000 Uani . . . . . .
C17 C 0.5171(4) 0.3597(2) 0.7877(2) 0.0427 1.0000 Uani . . . . . .
H171 H 0.5045 0.3975 0.7997 0.0525 1.0000 Uiso . . . . . .
H172 H 0.5632 0.3424 0.8181 0.0525 1.0000 Uiso . . . . . .
C133 C 0.5616(4) 0.1162(2) 0.4820(2) 0.0407 1.0000 Uani . . . . . .
C56 C -0.0375(4) 0.29288(19) 0.56787(17) 0.0335 1.0000 Uani . . . . . .
C108 C 0.3913(4) 0.3508(2) 0.39461(19) 0.0429 1.0000 Uani . . . . . .
C86 C 0.1603(4) 0.1242(2) 0.47152(19) 0.0378 1.0000 Uani . . . . . .
C24 C 0.8296(4) 0.3094(2) 0.7594(2) 0.0453 1.0000 Uani . . . . . .
H241 H 0.8492 0.3075 0.7229 0.0684 1.0000 Uiso . . . . . .
H242 H 0.8915 0.2969 0.7853 0.0684 1.0000 Uiso . . . . . .
H243 H 0.8151 0.3471 0.7691 0.0684 1.0000 Uiso . . . . . .
C4 C 0.2504(4) 0.1394(2) 0.7707(2) 0.0396 1.0000 Uani . . . . . .
H41 H 0.1796 0.1348 0.7849 0.0481 1.0000 Uiso . . . . . .
H42 H 0.2668 0.1037 0.7549 0.0481 1.0000 Uiso . . . . . .
C121 C 0.3138(4) 0.41474(19) 0.58108(17) 0.0330 1.0000 Uani . . . . . .
C74 C 1.3126(4) 0.0305(2) 0.13865(18) 0.0402 1.0000 Uani . . . . . .
C11 C 0.1145(4) 0.2284(2) 0.73006(19) 0.0384 1.0000 Uani . . . . . .
H111 H 0.1302 0.2439 0.7677 0.0470 1.0000 Uiso . . . . . .
H112 H 0.1066 0.2593 0.7057 0.0470 1.0000 Uiso . . . . . .
C98 C 0.9147(4) 0.1754(2) -0.02901(18) 0.0380 1.0000 Uani . . . . . .
C131 C 0.6816(4) 0.1199(2) 0.5644(2) 0.0437 1.0000 Uani . . . . . .
C109 C 0.3447(4) 0.3557(2) 0.44095(19) 0.0384 1.0000 Uani . . . . . .
C55 C -0.0903(4) 0.2737(2) 0.5175(2) 0.0380 1.0000 Uani . . . . . .
C194 C 0.9108(5) -0.0110(2) 0.2708(2) 0.0467 1.0000 Uani . . . . . .
H1194 H 0.8388 0.0026 0.2608 0.0571 1.0000 Uiso . . . . . .
C53 C 0.0750(4) 0.29206(19) 0.48218(18) 0.0355 1.0000 Uani . . . . . .
C20 C 0.3020(5) 0.4289(2) 0.7525(2) 0.0500 1.0000 Uani . . . . . .
H1201 H 0.2437 0.4491 0.7314 0.0755 1.0000 Uiso . . . . . .
H1202 H 0.3751 0.4451 0.7486 0.0755 1.0000 Uiso . . . . . .
H1203 H 0.2933 0.4308 0.7907 0.0755 1.0000 Uiso . . . . . .
C7 C 0.5765(4) 0.1963(2) 0.85051(19) 0.0438 1.0000 Uani . . . . . .
H71 H 0.6506 0.1977 0.8391 0.0536 1.0000 Uiso . . . . . .
H72 H 0.5622 0.2339 0.8626 0.0536 1.0000 Uiso . . . . . .
C144 C 0.4296(4) 0.01018(19) 0.6628(2) 0.0386 1.0000 Uani . . . . . .
C14 C 0.1359(4) 0.1792(2) 0.60811(18) 0.0401 1.0000 Uani . . . . . .
H141 H 0.0990 0.1544 0.5785 0.0610 1.0000 Uiso . . . . . .
H142 H 0.2001 0.1982 0.5968 0.0610 1.0000 Uiso . . . . . .
H143 H 0.0837 0.2059 0.6173 0.0610 1.0000 Uiso . . . . . .
C5 C 0.3445(4) 0.1574(2) 0.81761(18) 0.0380 1.0000 Uani . . . . . .
H51 H 0.3590 0.1269 0.8424 0.0468 1.0000 Uiso . . . . . .
H52 H 0.3218 0.1888 0.8384 0.0468 1.0000 Uiso . . . . . .
C167 C 0.5624(4) 0.3868(2) 0.1147(2) 0.0479 1.0000 Uani . . . . . .
C178 C 0.7125(5) 0.3654(2) 0.0163(2) 0.0449 1.0000 Uani . . . . . .
C141 C 0.6154(5) -0.0463(2) 0.6597(2) 0.0508 1.0000 Uani . . . . . .
C106 C 0.5090(4) 0.2852(2) 0.4380(2) 0.0409 1.0000 Uani . . . . . .
C155 C 0.4071(4) 0.1724(2) 0.0160(2) 0.0418 1.0000 Uani . . . . . .
C12 C 0.0027(4) 0.1953(2) 0.7226(2) 0.0443 1.0000 Uani . . . . . .
H121 H -0.0205 0.1848 0.6842 0.0682 1.0000 Uiso . . . . . .
H122 H -0.0536 0.2174 0.7354 0.0682 1.0000 Uiso . . . . . .
H123 H 0.0113 0.1621 0.7435 0.0682 1.0000 Uiso . . . . . .
C23 C 0.7250(4) 0.2723(2) 0.76077(19) 0.0373 1.0000 Uani . . . . . .
H231 H 0.7094 0.2731 0.7984 0.0459 1.0000 Uiso . . . . . .
H232 H 0.7419 0.2344 0.7513 0.0459 1.0000 Uiso . . . . . .
C95 C 1.0731(4) 0.1394(2) -0.08524(19) 0.0434 1.0000 Uani . . . . . .
C117 C 0.2506(4) 0.4987(2) 0.6190(2) 0.0467 1.0000 Uani . . . . . .
C195 C 0.9666(5) -0.0325(2) 0.2317(2) 0.0474 1.0000 Uani . . . . . .
H1195 H 0.9325 -0.0348 0.1950 0.0587 1.0000 Uiso . . . . . .
C25 C 0.6448(4) 0.2984(2) 0.65083(19) 0.0375 1.0000 Uani . . . . . .
H251 H 0.5839 0.3127 0.6250 0.0463 1.0000 Uiso . . . . . .
H252 H 0.7085 0.3255 0.6554 0.0463 1.0000 Uiso . . . . . .
C16 C 0.5771(4) 0.3605(2) 0.7390(2) 0.0426 1.0000 Uani . . . . . .
H161 H 0.6500 0.3808 0.7488 0.0519 1.0000 Uiso . . . . . .
H162 H 0.5327 0.3794 0.7093 0.0519 1.0000 Uiso . . . . . .
C197 C 1.1828(5) 0.1654(2) 0.2291(2) 0.0480 1.0000 Uani . . . . . .
H1193 H 1.1853 0.1654 0.1898 0.0594 1.0000 Uiso . . . . . .
H194 H 1.2602 0.1620 0.2475 0.0594 1.0000 Uiso . . . . . .
C152 C 0.5446(4) 0.2659(2) 0.0513(2) 0.0418 1.0000 Uani . . . . . .
C139 C 0.4546(5) -0.0298(2) 0.6995(2) 0.0477 1.0000 Uani . . . . . .
C26 C 0.6795(4) 0.2445(2) 0.6283(2) 0.0463 1.0000 Uani . . . . . .
H261 H 0.6983 0.2494 0.5921 0.0711 1.0000 Uiso . . . . . .
H262 H 0.6178 0.2170 0.6259 0.0711 1.0000 Uiso . . . . . .
H263 H 0.7442 0.2321 0.6522 0.0711 1.0000 Uiso . . . . . .
C120 C 0.4200(4) 0.4372(2) 0.5983(2) 0.0400 1.0000 Uani . . . . . .
C8 C 0.5811(5) 0.1602(2) 0.8987(2) 0.0502 1.0000 Uani . . . . . .
H81 H 0.5909 0.1222 0.8871 0.0762 1.0000 Uiso . . . . . .
H82 H 0.5118 0.1620 0.9137 0.0762 1.0000 Uiso . . . . . .
H83 H 0.6438 0.1725 0.9266 0.0762 1.0000 Uiso . . . . . .
C40 C 1.0569(5) 0.4209(2) 0.3452(2) 0.0556 1.0000 Uani . . . . . .
H401 H 0.9963 0.4453 0.3352 0.0848 1.0000 Uiso . . . . . .
H402 H 1.1261 0.4427 0.3580 0.0848 1.0000 Uiso . . . . . .
H403 H 1.0398 0.3976 0.3739 0.0848 1.0000 Uiso . . . . . .
C154 C 0.3636(4) 0.2224(2) 0.0161(2) 0.0506 1.0000 Uani . . . . . .
C140 C 0.5495(5) -0.0578(2) 0.6975(2) 0.0524 1.0000 Uani . . . . . .
C130 C 0.7702(4) 0.1332(2) 0.5393(3) 0.0502 1.0000 Uani . . . . . .
C54 C -0.0341(4) 0.2729(2) 0.47443(18) 0.0398 1.0000 Uani . . . . . .
C202 C 0.8791(5) 0.4228(3) 0.6509(2) 0.0563 1.0000 Uani . . . . . .
H202 H 0.8763 0.4074 0.6152 0.0685 1.0000 Uiso . . . . . .
C10 C 0.6275(5) 0.1099(2) 0.7510(2) 0.0498 1.0000 Uani . . . . . .
H101 H 0.6243 0.1327 0.7194 0.0769 1.0000 Uiso . . . . . .
H102 H 0.6450 0.0727 0.7408 0.0769 1.0000 Uiso . . . . . .
H103 H 0.6857 0.1251 0.7799 0.0769 1.0000 Uiso . . . . . .
C201 C 0.7873(5) 0.4464(2) 0.6652(3) 0.0556 1.0000 Uani . . . . . .
H201 H 0.7209 0.4479 0.6396 0.0684 1.0000 Uiso . . . . . .
C97 C 0.9254(5) 0.1977(2) -0.0778(2) 0.0507 1.0000 Uani . . . . . .
C128 C 0.6483(5) 0.1284(2) 0.4552(2) 0.0479 1.0000 Uani . . . . . .
C107 C 0.4748(5) 0.3151(2) 0.3936(2) 0.0458 1.0000 Uani . . . . . .
C192 C 1.0654(6) -0.0277(3) 0.3384(2) 0.0636 1.0000 Uani . . . . . .
H192 H 1.0990 -0.0259 0.3752 0.0772 1.0000 Uiso . . . . . .
C96 C 1.0057(5) 0.1794(2) -0.10541(19) 0.0524 1.0000 Uani . . . . . .
C21 C 0.3277(5) 0.3202(2) 0.8343(2) 0.0506 1.0000 Uani . . . . . .
H211 H 0.3016 0.3571 0.8414 0.0622 1.0000 Uiso . . . . . .
H212 H 0.2618 0.2946 0.8290 0.0622 1.0000 Uiso . . . . . .
C193 C 0.9602(5) -0.0091(2) 0.3244(2) 0.0522 1.0000 Uani . . . . . .
H193 H 0.9214 0.0048 0.3515 0.0635 1.0000 Uiso . . . . . .
C118 C 0.3572(5) 0.5185(2) 0.6347(3) 0.0534 1.0000 Uani . . . . . .
C200 C 0.7914(5) 0.4684(2) 0.7171(3) 0.0562 1.0000 Uani . . . . . .
H200 H 0.7284 0.4848 0.7270 0.0686 1.0000 Uiso . . . . . .
C153 C 0.4309(5) 0.2675(2) 0.0338(2) 0.0515 1.0000 Uani . . . . . .
C198 C 1.1172(5) 0.1154(3) 0.2395(2) 0.0581 1.0000 Uani . . . . . .
H195 H 1.0408 0.1172 0.2206 0.0878 1.0000 Uiso . . . . . .
H1196 H 1.1169 0.1134 0.2784 0.0878 1.0000 Uiso . . . . . .
H197 H 1.1509 0.0832 0.2262 0.0878 1.0000 Uiso . . . . . .
C129 C 0.7535(4) 0.1366(2) 0.4842(3) 0.0518 1.0000 Uani . . . . . .
C168 C 0.5356(5) 0.3762(3) 0.1649(2) 0.0543 1.0000 Uani . . . . . .
C196 C 1.0713(5) -0.0509(2) 0.2457(2) 0.0526 1.0000 Uani . . . . . .
H196 H 1.1097 -0.0653 0.2187 0.0644 1.0000 Uiso . . . . . .
C204 C 0.9796(5) 0.4427(3) 0.7389(3) 0.0591 1.0000 Uani . . . . . .
H204 H 1.0465 0.4418 0.7639 0.0713 1.0000 Uiso . . . . . .
C199 C 0.8870(6) 0.4663(3) 0.7547(3) 0.0619 1.0000 Uani . . . . . .
H199 H 0.8900 0.4808 0.7904 0.0754 1.0000 Uiso . . . . . .
C208 C 0.3086(6) 0.5361(3) 0.4850(3) 0.0626 1.0000 Uani . . . . . .
H208 H 0.3627 0.5150 0.4719 0.0762 1.0000 Uiso . . . . . .
C179 C 0.7068(5) 0.3447(3) -0.0356(2) 0.0509 1.0000 Uani . . . . . .
C191 C 1.1209(5) -0.0481(3) 0.2996(3) 0.0643 1.0000 Uani . . . . . .
H191 H 1.1941 -0.0607 0.3094 0.0783 1.0000 Uiso . . . . . .
C211 C 1.1722(6) 0.2366(3) 0.3221(2) 0.0603 1.0000 Uani . . . . . .
H1213 H 1.1756 0.2758 0.3341 0.0737 1.0000 Uiso . . . . . .
H1214 H 1.1080 0.2192 0.3356 0.0737 1.0000 Uiso . . . . . .
F1 F 0.8820(8) 0.4882(3) 0.0008(3) 0.1854 1.0000 Uani . . . . . .
C212 C 1.2756(5) 0.2119(2) 0.3506(2) 0.0513 1.0000 Uani . . . . . .
H1215 H 1.3403 0.2263 0.3357 0.0782 1.0000 Uiso . . . . . .
H1216 H 1.2686 0.1722 0.3448 0.0782 1.0000 Uiso . . . . . .
H1217 H 1.2849 0.2216 0.3892 0.0782 1.0000 Uiso . . . . . .
C39 C 1.0715(5) 0.3848(3) 0.2952(3) 0.0624 1.0000 Uani . . . . . .
H391 H 1.1327 0.3601 0.3064 0.0750 1.0000 Uiso . . . . . .
H392 H 1.0970 0.4090 0.2682 0.0750 1.0000 Uiso . . . . . .
C163 C 0.4820(5) 0.4116(3) 0.1957(3) 0.0653 1.0000 Uani . . . . . .
C119 C 0.4436(4) 0.4875(2) 0.6241(3) 0.0535 1.0000 Uani . . . . . .
C28 C 1.0851(5) 0.2904(3) 0.0734(3) 0.0584 1.0000 Uani . . . . . .
H281 H 1.1493 0.3065 0.0586 0.0708 1.0000 Uiso . . . . . .
H282 H 1.0875 0.2501 0.0693 0.0708 1.0000 Uiso . . . . . .
C43 C 0.6916(5) 0.1991(3) 0.2137(2) 0.0602 1.0000 Uani . . . . . .
H431 H 0.6418 0.1926 0.2406 0.0750 1.0000 Uiso . . . . . .
H432 H 0.6623 0.2291 0.1913 0.0750 1.0000 Uiso . . . . . .
C203 C 0.9741(5) 0.4211(3) 0.6877(3) 0.0587 1.0000 Uani . . . . . .
H203 H 1.0373 0.4045 0.6777 0.0714 1.0000 Uiso . . . . . .
C174 C 0.7531(5) 0.3700(3) -0.0750(2) 0.0618 1.0000 Uani . . . . . .
C166 C 0.5312(6) 0.4367(3) 0.0971(3) 0.0643 1.0000 Uani . . . . . .
C29 C 0.9816(5) 0.3078(3) 0.0414(2) 0.0654 1.0000 Uani . . . . . .
H291 H 0.9859 0.3034 0.0028 0.0985 1.0000 Uiso . . . . . .
H292 H 0.9717 0.3463 0.0506 0.0985 1.0000 Uiso . . . . . .
H293 H 0.9186 0.2854 0.0497 0.0985 1.0000 Uiso . . . . . .
C32 C 1.1227(6) 0.3845(3) 0.1484(3) 0.0660 1.0000 Uani . . . . . .
H321 H 1.0492 0.4007 0.1414 0.0793 1.0000 Uiso . . . . . .
H322 H 1.1580 0.3967 0.1854 0.0793 1.0000 Uiso . . . . . .
C177 C 0.7764(7) 0.4133(3) 0.0265(3) 0.0742 1.0000 Uani . . . . . .
C164 C 0.4561(6) 0.4606(3) 0.1758(4) 0.0777 1.0000 Uani . . . . . .
C209 C 0.3384(5) 0.5842(3) 0.5132(3) 0.0617 1.0000 Uani . . . . . .
H209 H 0.4141 0.5974 0.5194 0.0761 1.0000 Uiso . . . . . .
C30 C 1.2406(5) 0.2859(3) 0.1700(3) 0.0617 1.0000 Uani . . . . . .
H301 H 1.2490 0.2501 0.1517 0.0752 1.0000 Uiso . . . . . .
H302 H 1.2980 0.3122 0.1608 0.0752 1.0000 Uiso . . . . . .
C31 C 1.2558(5) 0.2799(3) 0.2326(3) 0.0592 1.0000 Uani . . . . . .
H311 H 1.2548 0.3164 0.2511 0.0712 1.0000 Uiso . . . . . .
H312 H 1.3284 0.2643 0.2456 0.0712 1.0000 Uiso . . . . . .
C216 C 1.1644(8) 0.3475(4) -0.0558(3) 0.0885 1.0000 Uani . . . . . .
H216 H 1.1760 0.3171 -0.0336 0.1058 1.0000 Uiso . . . . . .
C45 C 0.8771(6) 0.1610(3) 0.2877(3) 0.0672 1.0000 Uani . . . . . .
H451 H 0.8891 0.1311 0.2620 0.0812 1.0000 Uiso . . . . . .
H452 H 0.9501 0.1708 0.3107 0.0812 1.0000 Uiso . . . . . .
C207 C 0.1961(9) 0.5184(3) 0.4760(3) 0.0880 1.0000 Uani . . . . . .
H207 H 0.1740 0.4848 0.4562 0.1052 1.0000 Uiso . . . . . .
C37 C 0.8965(7) 0.3135(4) 0.3207(3) 0.0802 1.0000 Uani . . . . . .
H371 H 0.9558 0.2942 0.3436 0.0961 1.0000 Uiso . . . . . .
H372 H 0.8718 0.3428 0.3435 0.0961 1.0000 Uiso . . . . . .
C206 C 0.1200(7) 0.5498(4) 0.4958(5) 0.1091 1.0000 Uani . . . . . .
H206 H 0.0440 0.5374 0.4897 0.1349 1.0000 Uiso . . . . . .
C44 C 0.6884(6) 0.1494(4) 0.1787(3) 0.0760 1.0000 Uani . . . . . .
H441 H 0.7421 0.1538 0.1538 0.0890 1.0000 Uiso . . . . . .
H442 H 0.6134 0.1431 0.1577 0.0890 1.0000 Uiso . . . . . .
H443 H 0.7064 0.1179 0.2009 0.0890 1.0000 Uiso . . . . . .
C36 C 0.7931(6) 0.2701(4) 0.3002(3) 0.0788 1.0000 Uani . . . . . .
H361 H 0.7284 0.2905 0.2838 0.0957 1.0000 Uiso . . . . . .
H362 H 0.7726 0.2509 0.3312 0.0957 1.0000 Uiso . . . . . .
C41 C 0.8364(9) 0.3935(4) 0.2433(3) 0.0905 1.0000 Uani . . . . . .
H411 H 0.7664 0.3722 0.2300 0.1080 1.0000 Uiso . . . . . .
H412 H 0.8271 0.4157 0.2757 0.1080 1.0000 Uiso . . . . . .
C214 C 1.0585(7) 0.3909(4) -0.1300(3) 0.0836 1.0000 Uani . . . . . .
H214 H 0.9973 0.3910 -0.1586 0.1014 1.0000 Uiso . . . . . .
C165 C 0.4805(7) 0.4740(3) 0.1265(4) 0.0811 1.0000 Uani . . . . . .
C1 C 0.1518(7) 0.5961(4) 0.5231(5) 0.1062 1.0000 Uani . . . . . .
H1 H 0.0977 0.6176 0.5362 0.1309 1.0000 Uiso . . . . . .
C210 C 0.2599(7) 0.6136(3) 0.5321(4) 0.0838 1.0000 Uani . . . . . .
H210 H 0.2820 0.6470 0.5528 0.1004 1.0000 Uiso . . . . . .
C33 C 1.1957(7) 0.4080(3) 0.1079(3) 0.0781 1.0000 Uani . . . . . .
H331 H 1.1548 0.4031 0.0706 0.1168 1.0000 Uiso . . . . . .
H332 H 1.2650 0.3888 0.1103 0.1168 1.0000 Uiso . . . . . .
H333 H 1.2128 0.4471 0.1161 0.1168 1.0000 Uiso . . . . . .
C175 C 0.8092(8) 0.4182(4) -0.0638(3) 0.0838 1.0000 Uani . . . . . .
C215 C 1.0734(7) 0.3464(4) -0.0980(4) 0.0965 1.0000 Uani . . . . . .
H215 H 1.0228 0.3156 -0.1044 0.1162 1.0000 Uiso . . . . . .
C218 C 1.2216(9) 0.4360(4) -0.0785(4) 0.0971 1.0000 Uani . . . . . .
H218 H 1.2737 0.4670 -0.0728 0.1158 1.0000 Uiso . . . . . .
C213 C 1.1328(8) 0.4358(4) -0.1198(3) 0.0857 1.0000 Uani . . . . . .
H213 H 1.1222 0.4665 -0.1419 0.1017 1.0000 Uiso . . . . . .
C217 C 1.2363(9) 0.3932(4) -0.0471(3) 0.0930 1.0000 Uani . . . . . .
H217 H 1.2981 0.3941 -0.0180 0.1129 1.0000 Uiso . . . . . .
C42 C 0.8652(9) 0.4271(4) 0.2036(5) 0.1140 1.0000 Uani . . . . . .
H421 H 0.8659 0.4055 0.1696 0.1605 1.0000 Uiso . . . . . .
H422 H 0.9367 0.4460 0.2150 0.1605 1.0000 Uiso . . . . . .
H423 H 0.8075 0.4548 0.1957 0.1605 1.0000 Uiso . . . . . .
C22 C 0.3999(8) 0.3053(4) 0.8834(3) 0.0883 1.0000 Uani . . . . . .
H221 H 0.4388 0.2723 0.8759 0.1322 1.0000 Uiso . . . . . .
H222 H 0.3557 0.2984 0.9121 0.1322 1.0000 Uiso . . . . . .
H223 H 0.4554 0.3354 0.8957 0.1322 1.0000 Uiso . . . . . .
C176 C 0.8247(9) 0.4409(3) -0.0115(4) 0.0973 1.0000 Uani . . . . . .
C46 C 0.7941(9) 0.1401(4) 0.3242(4) 0.1012 1.0000 Uani . . . . . .
H461 H 0.7275 0.1230 0.3017 0.1515 1.0000 Uiso . . . . . .
H462 H 0.7714 0.1714 0.3454 0.1515 1.0000 Uiso . . . . . .
H463 H 0.8285 0.1137 0.3491 0.1515 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.23180(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 . P4 . 2.4973(11) yes
Mo1 . P3 . 2.5494(11) yes
Mo1 . P2 . 2.4983(11) yes
Mo1 . P1 . 2.5616(11) yes
Mo1 . N3 . 1.912(3) yes
Mo1 . N1 . 1.915(4) yes
Mo2 . P6 . 2.4957(13) yes
Mo2 . P8 . 2.4936(13) yes
Mo2 . P7 . 2.5347(14) yes
Mo2 . P5 . 2.5491(15) yes
Mo2 . N5 . 1.904(4) yes
Mo2 . N7 . 1.930(4) yes
P4 . C13 . 1.835(4) yes
P4 . C4 . 1.858(5) yes
P4 . C11 . 1.839(5) yes
P3 . C9 . 1.838(5) yes
P3 . C7 . 1.842(5) yes
P3 . C5 . 1.847(5) yes
P2 . C23 . 1.833(5) yes
P2 . C25 . 1.826(5) yes
P2 . C16 . 1.851(5) yes
P1 . C19 . 1.843(5) yes
P1 . C17 . 1.833(5) yes
P1 . C21 . 1.850(5) yes
P6 . C28 . 1.871(6) yes
P6 . C32 . 1.819(7) yes
P6 . C30 . 1.855(7) yes
Al4 . N8 . 1.918(4) yes
Al4 . C77 . 2.003(4) yes
Al4 . C66 . 1.977(4) yes
Al4 . C99 . 2.000(4) yes
P8 . C43 . 1.827(6) yes
P8 . C45 . 1.838(7) yes
P8 . C36 . 1.836(7) yes
Al1 . N2 . 1.908(4) yes
Al1 . C132 . 1.979(5) yes
Al1 . C88 . 1.992(5) yes
Al1 . C143 . 2.002(5) yes
Al2 . N4 . 1.895(4) yes
Al2 . C110 . 1.992(5) yes
Al2 . C52 . 1.993(5) yes
Al2 . C121 . 1.999(5) yes
Al3 . N6 . 1.875(4) yes
Al3 . C167 . 2.002(5) yes
Al3 . C178 . 1.989(6) yes
Al3 . C152 . 1.990(5) yes
P7 . C39 . 1.781(6) yes
P7 . C37 . 1.895(8) yes
P7 . C41 . 1.934(10) yes
P5 . C197 . 1.855(5) yes
P5 . C211 . 1.800(6) yes
P5 . C31 . 1.890(7) yes
F57 . C51 . 1.360(5) yes
F71 . C67 . 1.362(5) yes
F69 . C63 . 1.338(5) yes
F82 . C78 . 1.365(5) yes
F81 . C76 . 1.348(5) yes
F93 . C89 . 1.352(5) yes
F104 . C100 . 1.345(5) yes
F92 . C87 . 1.351(5) yes
F72 . C64 . 1.347(5) yes
F115 . C111 . 1.350(5) yes
F90 . C84 . 1.349(5) yes
F126 . C122 . 1.352(5) yes
F70 . C65 . 1.358(5) yes
F60 . C56 . 1.343(5) yes
F58 . C53 . 1.360(5) yes
F68 . C62 . 1.344(5) yes
F83 . C75 . 1.333(5) yes
F125 . C120 . 1.357(5) yes
F137 . C133 . 1.357(6) yes
F148 . C144 . 1.357(5) yes
F59 . C55 . 1.348(5) yes
F79 . C73 . 1.347(5) yes
F91 . C85 . 1.335(5) yes
F94 . C86 . 1.344(5) yes
F103 . C98 . 1.352(6) yes
F147 . C142 . 1.350(6) yes
F112 . C106 . 1.352(6) yes
F136 . C131 . 1.358(6) yes
F114 . C109 . 1.362(6) yes
F80 . C74 . 1.341(5) yes
F116 . C108 . 1.349(6) yes
F61 . C54 . 1.344(5) yes
F159 . C155 . 1.340(5) yes
F157 . C151 . 1.343(5) yes
F156 . C150 . 1.329(5) yes
F123 . C117 . 1.341(6) yes
F113 . C107 . 1.344(6) yes
F145 . C139 . 1.337(7) yes
F149 . C141 . 1.350(6) yes
F138 . C130 . 1.356(6) yes
F101 . C95 . 1.346(6) yes
F134 . C128 . 1.346(7) yes
F102 . C96 . 1.349(6) yes
F105 . C97 . 1.352(6) yes
F158 . C154 . 1.360(6) yes
F135 . C129 . 1.341(6) yes
F146 . C140 . 1.355(6) yes
N3 . N4 . 1.142(5) yes
F172 . C168 . 1.354(8) yes
F124 . C118 . 1.341(6) yes
F127 . C119 . 1.342(6) yes
F183 . C179 . 1.356(7) yes
F160 . C153 . 1.365(6) yes
N5 . N6 . 1.155(5) yes
N7 . N8 . 1.132(5) yes
N1 . N2 . 1.139(5) yes
F171 . C166 . 1.349(8) yes
F180 . C174 . 1.350(7) yes
F169 . C163 . 1.332(8) yes
C76 . C77 . 1.389(6) yes
C76 . C75 . 1.381(6) yes
C77 . C78 . 1.378(6) yes
F170 . C164 . 1.342(7) yes
C13 . H131 . 0.991 no
C13 . H132 . 0.989 no
C13 . C14 . 1.515(7) yes
C78 . C73 . 1.370(6) yes
C132 . C133 . 1.384(7) yes
C132 . C131 . 1.386(7) yes
F182 . C177 . 1.359(7) yes
C66 . C67 . 1.383(6) yes
C66 . C65 . 1.389(6) yes
C88 . C87 . 1.389(6) yes
C88 . C89 . 1.379(6) yes
C143 . C142 . 1.382(6) yes
C143 . C144 . 1.377(7) yes
C111 . C110 . 1.378(7) yes
C111 . C106 . 1.381(7) yes
C67 . C62 . 1.378(6) yes
C75 . C74 . 1.380(7) yes
C87 . C86 . 1.375(6) yes
C110 . C109 . 1.381(6) yes
C65 . C64 . 1.363(6) yes
C51 . C52 . 1.378(6) yes
C51 . C56 . 1.370(6) yes
C64 . C63 . 1.382(6) yes
C63 . C62 . 1.380(6) yes
C52 . C53 . 1.387(6) yes
C150 . C151 . 1.387(7) yes
C150 . C155 . 1.366(7) yes
C122 . C121 . 1.381(6) yes
C122 . C117 . 1.384(7) yes
C9 . H91 . 0.991 no
C9 . H92 . 0.989 no
C9 . C10 . 1.522(7) yes
C89 . C84 . 1.375(6) yes
C99 . C100 . 1.380(6) yes
C99 . C98 . 1.374(6) yes
C100 . C95 . 1.381(6) yes
F181 . C175 . 1.345(8) yes
C85 . C84 . 1.370(7) yes
C85 . C86 . 1.383(7) yes
C151 . C152 . 1.377(7) yes
C19 . H1191 . 0.988 no
C19 . H1192 . 0.990 no
C19 . C20 . 1.517(7) yes
C73 . C74 . 1.378(7) yes
C142 . C141 . 1.380(8) yes
F173 . C165 . 1.354(9) yes
C17 . H171 . 0.988 no
C17 . H172 . 0.993 no
C17 . C16 . 1.521(7) yes
C133 . C128 . 1.369(7) yes
C56 . C55 . 1.380(6) yes
C108 . C109 . 1.375(7) yes
C108 . C107 . 1.373(8) yes
C24 . H241 . 0.981 no
C24 . H242 . 0.981 no
C24 . H243 . 0.979 no
C24 . C23 . 1.540(6) yes
C4 . H41 . 0.990 no
C4 . H42 . 0.989 no
C4 . C5 . 1.546(7) yes
C121 . C120 . 1.383(6) yes
C11 . H111 . 0.990 no
C11 . H112 . 0.988 no
C11 . C12 . 1.540(7) yes
C98 . C97 . 1.380(7) yes
C131 . C130 . 1.369(7) yes
C55 . C54 . 1.366(7) yes
C194 . H1194 . 0.951 no
C194 . C195 . 1.380(8) yes
C194 . C193 . 1.381(7) yes
C53 . C54 . 1.374(7) yes
C20 . H1201 . 0.979 no
C20 . H1202 . 0.982 no
C20 . H1203 . 0.978 no
C7 . H71 . 0.990 no
C7 . H72 . 0.991 no
C7 . C8 . 1.518(7) yes
C144 . C139 . 1.378(7) yes
C14 . H141 . 0.980 no
C14 . H142 . 0.980 no
C14 . H143 . 0.979 no
C5 . H51 . 0.993 no
C5 . H52 . 0.987 no
C167 . C168 . 1.379(8) yes
C167 . C166 . 1.365(9) yes
C178 . C179 . 1.369(7) yes
C178 . C177 . 1.374(8) yes
C141 . C140 . 1.367(9) yes
C106 . C107 . 1.374(8) yes
C155 . C154 . 1.356(7) yes
C12 . H121 . 0.980 no
C12 . H122 . 0.977 no
C12 . H123 . 0.984 no
C23 . H231 . 0.990 no
C23 . H232 . 0.989 no
C95 . C96 . 1.366(8) yes
C117 . C118 . 1.362(8) yes
C195 . H1195 . 0.946 no
C195 . C196 . 1.369(8) yes
C25 . H251 . 0.990 no
C25 . H252 . 0.991 no
C25 . C26 . 1.521(7) yes
C16 . H161 . 0.991 no
C16 . H162 . 0.989 no
C197 . H1193 . 0.991 no
C197 . H194 . 0.992 no
C197 . C198 . 1.490(9) yes
C152 . C153 . 1.390(7) yes
C139 . C140 . 1.376(8) yes
C26 . H261 . 0.979 no
C26 . H262 . 0.982 no
C26 . H263 . 0.979 no
C120 . C119 . 1.370(7) yes
C8 . H81 . 0.985 no
C8 . H82 . 0.980 no
C8 . H83 . 0.979 no
C40 . H401 . 0.978 no
C40 . H402 . 0.982 no
C40 . H403 . 0.977 no
C40 . C39 . 1.546(8) yes
C154 . C153 . 1.366(7) yes
C130 . C129 . 1.368(9) yes
C202 . H202 . 0.954 no
C202 . C201 . 1.373(9) yes
C202 . C203 . 1.365(9) yes
C10 . H101 . 0.982 no
C10 . H102 . 0.981 no
C10 . H103 . 0.980 no
C201 . H201 . 0.954 no
C201 . C200 . 1.382(9) yes
C97 . C96 . 1.368(9) yes
C128 . C129 . 1.375(8) yes
C192 . H192 . 0.947 no
C192 . C193 . 1.377(9) yes
C192 . C191 . 1.363(10) yes
C21 . H211 . 0.992 no
C21 . H212 . 0.987 no
C21 . C22 . 1.462(10) yes
C193 . H193 . 0.950 no
C118 . C119 . 1.379(8) yes
C200 . H200 . 0.946 no
C200 . C199 . 1.381(9) yes
C198 . H195 . 0.979 no
C198 . H1196 . 0.980 no
C198 . H197 . 0.978 no
C168 . C163 . 1.392(9) yes
C196 . H196 . 0.949 no
C196 . C191 . 1.388(8) yes
C204 . H204 . 0.949 no
C204 . C199 . 1.395(9) yes
C204 . C203 . 1.360(9) yes
C199 . H199 . 0.947 no
C208 . H208 . 0.946 no
C208 . C209 . 1.359(9) yes
C208 . C207 . 1.404(11) yes
C179 . C174 . 1.367(9) yes
C191 . H191 . 0.955 no
C211 . H1213 . 0.992 no
C211 . H1214 . 0.990 no
C211 . C212 . 1.509(8) yes
F1 . C176 . 1.329(9) yes
C212 . H1215 . 0.982 no
C212 . H1216 . 0.978 no
C212 . H1217 . 0.977 no
C39 . H391 . 0.995 no
C39 . H392 . 0.992 no
C163 . C164 . 1.347(11) yes
C28 . H281 . 0.992 no
C28 . H282 . 0.993 no
C28 . C29 . 1.472(9) yes
C43 . H431 . 0.990 no
C43 . H432 . 0.986 no
C43 . C44 . 1.470(11) yes
C203 . H203 . 0.951 no
C174 . C175 . 1.337(11) yes
C166 . C165 . 1.380(9) yes
C29 . H291 . 0.979 no
C29 . H292 . 0.981 no
C29 . H293 . 0.979 no
C32 . H321 . 0.989 no
C32 . H322 . 0.988 no
C32 . C33 . 1.564(10) yes
C177 . C176 . 1.379(10) yes
C164 . C165 . 1.363(12) yes
C209 . H209 . 0.952 no
C209 . C210 . 1.356(10) yes
C30 . H301 . 0.991 no
C30 . H302 . 0.993 no
C30 . C31 . 1.563(10) yes
C31 . H311 . 0.994 no
C31 . H312 . 0.991 no
C216 . H216 . 0.947 no
C216 . C215 . 1.406(13) yes
C216 . C217 . 1.383(14) yes
C45 . H451 . 0.991 no
C45 . H452 . 0.995 no
C45 . C46 . 1.552(11) yes
C207 . H207 . 0.952 no
C207 . C206 . 1.371(15) yes
C37 . H371 . 0.996 no
C37 . H372 . 0.987 no
C37 . C36 . 1.622(11) yes
C206 . H206 . 0.950 no
C206 . C1 . 1.316(15) yes
C44 . H441 . 0.980 no
C44 . H442 . 0.985 no
C44 . H443 . 0.980 no
C36 . H361 . 0.993 no
C36 . H362 . 0.983 no
C41 . H411 . 0.986 no
C41 . H412 . 0.986 no
C41 . C42 . 1.392(14) yes
C214 . H214 . 0.950 no
C214 . C215 . 1.377(11) yes
C214 . C213 . 1.386(12) yes
C1 . H1 . 0.952 no
C1 . C210 . 1.352(12) yes
C210 . H210 . 0.957 no
C33 . H331 . 0.989 no
C33 . H332 . 0.980 no
C33 . H333 . 0.979 no
C175 . C176 . 1.385(12) yes
C215 . H215 . 0.947 no
C218 . H218 . 0.962 no
C218 . C213 . 1.375(11) yes
C218 . C217 . 1.335(13) yes
C213 . H213 . 0.952 no
C217 . H217 . 0.961 no
C42 . H421 . 0.988 no
C42 . H422 . 0.967 no
C42 . H423 . 1.001 no
C22 . H221 . 0.982 no
C22 . H222 . 0.978 no
C22 . H223 . 0.986 no
C46 . H461 . 0.981 no
C46 . H462 . 0.991 no
C46 . H463 . 0.975 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P4 . Mo1 . P3 . 79.42(4) yes
P4 . Mo1 . P2 . 173.69(4) yes
P3 . Mo1 . P2 . 97.87(4) yes
P4 . Mo1 . P1 . 94.81(4) yes
P3 . Mo1 . P1 . 95.37(4) yes
P2 . Mo1 . P1 . 79.71(4) yes
P4 . Mo1 . N3 . 97.76(10) yes
P3 . Mo1 . N3 . 174.42(10) yes
P2 . Mo1 . N3 . 85.41(10) yes
P1 . Mo1 . N3 . 89.65(10) yes
P4 . Mo1 . N1 . 87.41(10) yes
P3 . Mo1 . N1 . 89.19(11) yes
P2 . Mo1 . N1 . 98.29(10) yes
P1 . Mo1 . N1 . 175.23(11) yes
N3 . Mo1 . N1 . 85.86(14) yes
P6 . Mo2 . P8 . 175.40(4) yes
P6 . Mo2 . P7 . 94.69(5) yes
P8 . Mo2 . P7 . 82.34(5) yes
P6 . Mo2 . P5 . 79.42(5) yes
P8 . Mo2 . P5 . 97.08(5) yes
P7 . Mo2 . P5 . 91.04(5) yes
P6 . Mo2 . N5 . 94.30(12) yes
P8 . Mo2 . N5 . 89.10(12) yes
P7 . Mo2 . N5 . 87.78(11) yes
P5 . Mo2 . N5 . 173.50(12) yes
P6 . Mo2 . N7 . 88.07(11) yes
P8 . Mo2 . N7 . 94.95(11) yes
P7 . Mo2 . N7 . 177.15(11) yes
P5 . Mo2 . N7 . 90.16(11) yes
N5 . Mo2 . N7 . 91.31(15) yes
Mo1 . P4 . C13 . 115.16(15) yes
Mo1 . P4 . C4 . 110.37(15) yes
C13 . P4 . C4 . 101.6(2) yes
Mo1 . P4 . C11 . 121.14(17) yes
C13 . P4 . C11 . 102.3(2) yes
C4 . P4 . C11 . 104.0(2) yes
Mo1 . P3 . C9 . 114.01(16) yes
Mo1 . P3 . C7 . 124.62(17) yes
C9 . P3 . C7 . 102.5(2) yes
Mo1 . P3 . C5 . 107.17(15) yes
C9 . P3 . C5 . 100.6(2) yes
C7 . P3 . C5 . 105.2(2) yes
Mo1 . P2 . C23 . 122.91(16) yes
Mo1 . P2 . C25 . 114.92(15) yes
C23 . P2 . C25 . 103.7(2) yes
Mo1 . P2 . C16 . 106.71(16) yes
C23 . P2 . C16 . 103.1(2) yes
C25 . P2 . C16 . 103.3(2) yes
Mo1 . P1 . C19 . 112.55(15) yes
Mo1 . P1 . C17 . 107.08(16) yes
C19 . P1 . C17 . 103.7(2) yes
Mo1 . P1 . C21 . 126.13(18) yes
C19 . P1 . C21 . 101.4(2) yes
C17 . P1 . C21 . 103.7(3) yes
Mo2 . P6 . C28 . 114.16(19) yes
Mo2 . P6 . C32 . 122.7(2) yes
C28 . P6 . C32 . 103.4(3) yes
Mo2 . P6 . C30 . 110.8(2) yes
C28 . P6 . C30 . 99.2(3) yes
C32 . P6 . C30 . 103.6(3) yes
N8 . Al4 . C77 . 102.62(17) yes
N8 . Al4 . C66 . 106.10(17) yes
C77 . Al4 . C66 . 114.92(18) yes
N8 . Al4 . C99 . 107.04(18) yes
C77 . Al4 . C99 . 110.09(18) yes
C66 . Al4 . C99 . 114.90(18) yes
Mo2 . P8 . C43 . 116.27(19) yes
Mo2 . P8 . C45 . 117.4(2) yes
C43 . P8 . C45 . 104.6(3) yes
Mo2 . P8 . C36 . 110.5(3) yes
C43 . P8 . C36 . 100.7(3) yes
C45 . P8 . C36 . 105.6(4) yes
N2 . Al1 . C132 . 105.57(18) yes
N2 . Al1 . C88 . 106.46(17) yes
C132 . Al1 . C88 . 113.1(2) yes
N2 . Al1 . C143 . 101.78(18) yes
C132 . Al1 . C143 . 113.2(2) yes
C88 . Al1 . C143 . 115.36(19) yes
N4 . Al2 . C110 . 109.85(19) yes
N4 . Al2 . C52 . 104.20(18) yes
C110 . Al2 . C52 . 113.45(19) yes
N4 . Al2 . C121 . 101.15(17) yes
C110 . Al2 . C121 . 113.08(19) yes
C52 . Al2 . C121 . 113.90(19) yes
N6 . Al3 . C167 . 105.3(2) yes
N6 . Al3 . C178 . 104.6(2) yes
C167 . Al3 . C178 . 113.4(2) yes
N6 . Al3 . C152 . 106.5(2) yes
C167 . Al3 . C152 . 111.3(2) yes
C178 . Al3 . C152 . 114.7(2) yes
Mo2 . P7 . C39 . 126.0(2) yes
Mo2 . P7 . C37 . 105.2(2) yes
C39 . P7 . C37 . 102.5(3) yes
Mo2 . P7 . C41 . 115.6(2) yes
C39 . P7 . C41 . 106.4(3) yes
C37 . P7 . C41 . 96.0(4) yes
Mo2 . P5 . C197 . 115.55(17) yes
Mo2 . P5 . C211 . 125.2(2) yes
C197 . P5 . C211 . 104.1(3) yes
Mo2 . P5 . C31 . 106.9(2) yes
C197 . P5 . C31 . 101.6(3) yes
C211 . P5 . C31 . 100.0(3) yes
Mo1 . N3 . N4 . 172.4(3) yes
Al2 . N4 . N3 . 165.5(3) yes
Mo2 . N5 . N6 . 178.9(4) yes
Mo2 . N7 . N8 . 177.2(3) yes
Mo1 . N1 . N2 . 174.7(3) yes
Al1 . N2 . N1 . 176.3(4) yes
Al4 . N8 . N7 . 175.8(3) yes
Al3 . N6 . N5 . 171.5(4) yes
F81 . C76 . C77 . 120.0(4) yes
F81 . C76 . C75 . 116.3(4) yes
C77 . C76 . C75 . 123.7(4) yes
C76 . C77 . Al4 . 125.9(3) yes
C76 . C77 . C78 . 114.1(4) yes
Al4 . C77 . C78 . 119.9(3) yes
P4 . C13 . H131 . 108.9 no
P4 . C13 . H132 . 109.1 no
H131 . C13 . H132 . 107.8 no
P4 . C13 . C14 . 112.8(3) yes
H131 . C13 . C14 . 109.0 no
H132 . C13 . C14 . 109.1 no
F82 . C78 . C77 . 118.7(4) yes
F82 . C78 . C73 . 116.5(4) yes
C77 . C78 . C73 . 124.8(4) yes
Al1 . C132 . C133 . 125.7(4) yes
Al1 . C132 . C131 . 119.6(4) yes
C133 . C132 . C131 . 114.6(5) yes
Al4 . C66 . C67 . 125.6(3) yes
Al4 . C66 . C65 . 120.5(3) yes
C67 . C66 . C65 . 113.7(4) yes
Al1 . C88 . C87 . 121.2(3) yes
Al1 . C88 . C89 . 123.8(3) yes
C87 . C88 . C89 . 114.8(4) yes
Al1 . C143 . C142 . 125.2(4) yes
Al1 . C143 . C144 . 120.2(3) yes
C142 . C143 . C144 . 114.4(4) yes
F115 . C111 . C110 . 120.3(4) yes
F115 . C111 . C106 . 116.4(4) yes
C110 . C111 . C106 . 123.3(5) yes
F71 . C67 . C66 . 119.3(4) yes
F71 . C67 . C62 . 116.3(4) yes
C66 . C67 . C62 . 124.4(4) yes
C76 . C75 . F83 . 121.1(5) yes
C76 . C75 . C74 . 119.0(4) yes
F83 . C75 . C74 . 119.8(4) yes
F92 . C87 . C88 . 119.1(4) yes
F92 . C87 . C86 . 117.4(4) yes
C88 . C87 . C86 . 123.5(4) yes
C111 . C110 . Al2 . 127.9(3) yes
C111 . C110 . C109 . 114.4(4) yes
Al2 . C110 . C109 . 117.6(4) yes
F70 . C65 . C66 . 117.8(4) yes
F70 . C65 . C64 . 117.6(4) yes
C66 . C65 . C64 . 124.5(4) yes
F57 . C51 . C52 . 118.7(4) yes
F57 . C51 . C56 . 116.5(4) yes
C52 . C51 . C56 . 124.7(4) yes
F72 . C64 . C65 . 121.9(4) yes
F72 . C64 . C63 . 118.9(4) yes
C65 . C64 . C63 . 119.2(4) yes
C64 . C63 . F69 . 120.0(4) yes
C64 . C63 . C62 . 119.3(4) yes
F69 . C63 . C62 . 120.6(4) yes
C51 . C52 . Al2 . 118.4(3) yes
C51 . C52 . C53 . 113.9(4) yes
Al2 . C52 . C53 . 127.7(3) yes
F156 . C150 . C151 . 121.1(4) yes
F156 . C150 . C155 . 119.8(4) yes
C151 . C150 . C155 . 119.1(4) yes
F126 . C122 . C121 . 120.1(4) yes
F126 . C122 . C117 . 115.8(4) yes
C121 . C122 . C117 . 124.0(5) yes
P3 . C9 . H91 . 108.7 no
P3 . C9 . H92 . 108.8 no
H91 . C9 . H92 . 107.7 no
P3 . C9 . C10 . 114.0(4) yes
H91 . C9 . C10 . 108.7 no
H92 . C9 . C10 . 108.8 no
F93 . C89 . C88 . 119.7(4) yes
F93 . C89 . C84 . 116.6(4) yes
C88 . C89 . C84 . 123.6(4) yes
Al4 . C99 . C100 . 122.9(3) yes
Al4 . C99 . C98 . 121.9(3) yes
C100 . C99 . C98 . 115.2(4) yes
F104 . C100 . C99 . 120.4(4) yes
F104 . C100 . C95 . 116.4(4) yes
C99 . C100 . C95 . 123.2(5) yes
F91 . C85 . C84 . 120.8(4) yes
F91 . C85 . C86 . 119.6(4) yes
C84 . C85 . C86 . 119.7(4) yes
F90 . C84 . C89 . 120.5(4) yes
F90 . C84 . C85 . 120.1(4) yes
C89 . C84 . C85 . 119.4(4) yes
C150 . C151 . F157 . 116.9(4) yes
C150 . C151 . C152 . 123.5(4) yes
F157 . C151 . C152 . 119.6(4) yes
P1 . C19 . H1191 . 107.8 no
P1 . C19 . H1192 . 107.7 no
H1191 . C19 . H1192 . 107.3 no
P1 . C19 . C20 . 117.9(4) yes
H1191 . C19 . C20 . 108.0 no
H1192 . C19 . C20 . 107.7 no
F79 . C73 . C78 . 121.2(4) yes
F79 . C73 . C74 . 120.0(4) yes
C78 . C73 . C74 . 118.8(4) yes
F68 . C62 . C63 . 120.0(4) yes
F68 . C62 . C67 . 121.1(4) yes
C63 . C62 . C67 . 118.8(4) yes
F147 . C142 . C143 . 120.4(4) yes
F147 . C142 . C141 . 116.2(4) yes
C143 . C142 . C141 . 123.4(5) yes
P1 . C17 . H171 . 109.7 no
P1 . C17 . H172 . 109.5 no
H171 . C17 . H172 . 108.1 no
P1 . C17 . C16 . 109.7(3) yes
H171 . C17 . C16 . 110.1 no
H172 . C17 . C16 . 109.8 no
F137 . C133 . C132 . 119.9(4) yes
F137 . C133 . C128 . 116.6(5) yes
C132 . C133 . C128 . 123.5(5) yes
F60 . C56 . C51 . 121.2(4) yes
F60 . C56 . C55 . 120.6(4) yes
C51 . C56 . C55 . 118.2(4) yes
F116 . C108 . C109 . 121.6(5) yes
F116 . C108 . C107 . 120.2(4) yes
C109 . C108 . C107 . 118.2(5) yes
F94 . C86 . C85 . 119.9(4) yes
F94 . C86 . C87 . 121.1(4) yes
C85 . C86 . C87 . 119.0(4) yes
H241 . C24 . H242 . 109.3 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
H241 . C24 . C23 . 109.5 no
H242 . C24 . C23 . 109.5 no
H243 . C24 . C23 . 109.6 no
P4 . C4 . H41 . 109.1 no
P4 . C4 . H42 . 109.1 no
H41 . C4 . H42 . 108.0 no
P4 . C4 . C5 . 111.9(3) yes
H41 . C4 . C5 . 109.2 no
H42 . C4 . C5 . 109.4 no
C122 . C121 . Al2 . 126.1(3) yes
C122 . C121 . C120 . 113.7(4) yes
Al2 . C121 . C120 . 120.0(3) yes
F80 . C74 . C75 . 119.9(5) yes
F80 . C74 . C73 . 120.6(5) yes
C75 . C74 . C73 . 119.6(4) yes
P4 . C11 . H111 . 108.5 no
P4 . C11 . H112 . 108.6 no
H111 . C11 . H112 . 107.6 no
P4 . C11 . C12 . 115.3(4) yes
H111 . C11 . C12 . 108.3 no
H112 . C11 . C12 . 108.2 no
F103 . C98 . C99 . 119.2(4) yes
F103 . C98 . C97 . 117.2(4) yes
C99 . C98 . C97 . 123.6(5) yes
F136 . C131 . C132 . 118.9(5) yes
F136 . C131 . C130 . 117.3(5) yes
C132 . C131 . C130 . 123.8(5) yes
F114 . C109 . C110 . 118.4(4) yes
F114 . C109 . C108 . 116.8(4) yes
C110 . C109 . C108 . 124.8(5) yes
F59 . C55 . C56 . 119.8(4) yes
F59 . C55 . C54 . 119.9(4) yes
C56 . C55 . C54 . 120.3(4) yes
H1194 . C194 . C195 . 120.2 no
H1194 . C194 . C193 . 120.3 no
C195 . C194 . C193 . 119.5(5) yes
F58 . C53 . C52 . 120.0(4) yes
F58 . C53 . C54 . 116.0(4) yes
C52 . C53 . C54 . 124.0(4) yes
C19 . C20 . H1201 . 109.4 no
C19 . C20 . H1202 . 109.3 no
H1201 . C20 . H1202 . 109.4 no
C19 . C20 . H1203 . 109.6 no
H1201 . C20 . H1203 . 109.7 no
H1202 . C20 . H1203 . 109.5 no
P3 . C7 . H71 . 107.9 no
P3 . C7 . H72 . 107.9 no
H71 . C7 . H72 . 107.2 no
P3 . C7 . C8 . 117.1(4) yes
H71 . C7 . C8 . 108.3 no
H72 . C7 . C8 . 108.1 no
F148 . C144 . C143 . 119.0(4) yes
F148 . C144 . C139 . 116.4(5) yes
C143 . C144 . C139 . 124.6(5) yes
C13 . C14 . H141 . 109.4 no
C13 . C14 . H142 . 109.4 no
H141 . C14 . H142 . 109.5 no
C13 . C14 . H143 . 109.4 no
H141 . C14 . H143 . 109.6 no
H142 . C14 . H143 . 109.6 no
C4 . C5 . P3 . 110.0(3) yes
C4 . C5 . H51 . 109.4 no
P3 . C5 . H51 . 109.6 no
C4 . C5 . H52 . 109.9 no
P3 . C5 . H52 . 109.8 no
H51 . C5 . H52 . 108.1 no
Al3 . C167 . C168 . 121.4(5) yes
Al3 . C167 . C166 . 125.3(5) yes
C168 . C167 . C166 . 113.3(5) yes
Al3 . C178 . C179 . 126.5(4) yes
Al3 . C178 . C177 . 120.3(4) yes
C179 . C178 . C177 . 113.2(5) yes
F149 . C141 . C142 . 120.4(6) yes
F149 . C141 . C140 . 120.4(5) yes
C142 . C141 . C140 . 119.2(5) yes
F112 . C106 . C111 . 121.1(5) yes
F112 . C106 . C107 . 119.5(5) yes
C111 . C106 . C107 . 119.4(5) yes
F159 . C155 . C150 . 120.6(4) yes
F159 . C155 . C154 . 119.7(5) yes
C150 . C155 . C154 . 119.7(4) yes
C11 . C12 . H121 . 109.5 no
C11 . C12 . H122 . 109.7 no
H121 . C12 . H122 . 109.7 no
C11 . C12 . H123 . 109.4 no
H121 . C12 . H123 . 109.1 no
H122 . C12 . H123 . 109.4 no
C24 . C23 . P2 . 116.3(3) yes
C24 . C23 . H231 . 108.1 no
P2 . C23 . H231 . 108.2 no
C24 . C23 . H232 . 108.2 no
P2 . C23 . H232 . 108.3 no
H231 . C23 . H232 . 107.4 no
F101 . C95 . C100 . 120.9(5) yes
F101 . C95 . C96 . 120.3(5) yes
C100 . C95 . C96 . 118.9(5) yes
C122 . C117 . F123 . 121.1(5) yes
C122 . C117 . C118 . 119.3(5) yes
F123 . C117 . C118 . 119.5(5) yes
C194 . C195 . H1195 . 120.0 no
C194 . C195 . C196 . 120.5(5) yes
H1195 . C195 . C196 . 119.5 no
P2 . C25 . H251 . 109.5 no
P2 . C25 . H252 . 109.4 no
H251 . C25 . H252 . 108.0 no
P2 . C25 . C26 . 110.9(3) yes
H251 . C25 . C26 . 109.6 no
H252 . C25 . C26 . 109.4 no
C17 . C16 . P2 . 109.9(3) yes
C17 . C16 . H161 . 109.7 no
P2 . C16 . H161 . 109.6 no
C17 . C16 . H162 . 109.7 no
P2 . C16 . H162 . 109.7 no
H161 . C16 . H162 . 108.2 no
P5 . C197 . H1193 . 107.3 no
P5 . C197 . H194 . 107.2 no
H1193 . C197 . H194 . 106.7 no
P5 . C197 . C198 . 119.8(4) yes
H1193 . C197 . C198 . 107.6 no
H194 . C197 . C198 . 107.6 no
C151 . C152 . Al3 . 123.3(4) yes
C151 . C152 . C153 . 114.0(4) yes
Al3 . C152 . C153 . 122.7(4) yes
C144 . C139 . F145 . 121.7(5) yes
C144 . C139 . C140 . 118.0(5) yes
F145 . C139 . C140 . 120.3(5) yes
C25 . C26 . H261 . 109.5 no
C25 . C26 . H262 . 109.4 no
H261 . C26 . H262 . 109.4 no
C25 . C26 . H263 . 109.6 no
H261 . C26 . H263 . 109.6 no
H262 . C26 . H263 . 109.4 no
F125 . C120 . C121 . 118.8(4) yes
F125 . C120 . C119 . 116.8(4) yes
C121 . C120 . C119 . 124.5(5) yes
C7 . C8 . H81 . 109.5 no
C7 . C8 . H82 . 109.8 no
H81 . C8 . H82 . 109.1 no
C7 . C8 . H83 . 109.8 no
H81 . C8 . H83 . 109.1 no
H82 . C8 . H83 . 109.6 no
H401 . C40 . H402 . 109.5 no
H401 . C40 . H403 . 109.9 no
H402 . C40 . H403 . 109.5 no
H401 . C40 . C39 . 109.3 no
H402 . C40 . C39 . 109.3 no
H403 . C40 . C39 . 109.4 no
F158 . C154 . C155 . 119.3(5) yes
F158 . C154 . C153 . 120.9(5) yes
C155 . C154 . C153 . 119.7(5) yes
F146 . C140 . C139 . 119.8(6) yes
F146 . C140 . C141 . 119.9(5) yes
C139 . C140 . C141 . 120.3(5) yes
F138 . C130 . C131 . 121.0(6) yes
F138 . C130 . C129 . 120.0(5) yes
C131 . C130 . C129 . 119.0(5) yes
F61 . C54 . C53 . 121.2(4) yes
F61 . C54 . C55 . 119.9(4) yes
C53 . C54 . C55 . 118.9(4) yes
H202 . C202 . C201 . 119.8 no
H202 . C202 . C203 . 120.0 no
C201 . C202 . C203 . 120.2(6) yes
C9 . C10 . H101 . 109.6 no
C9 . C10 . H102 . 109.6 no
H101 . C10 . H102 . 109.2 no
C9 . C10 . H103 . 109.7 no
H101 . C10 . H103 . 109.3 no
H102 . C10 . H103 . 109.3 no
C202 . C201 . H201 . 120.5 no
C202 . C201 . C200 . 119.6(6) yes
H201 . C201 . C200 . 119.9 no
F105 . C97 . C98 . 121.1(5) yes
F105 . C97 . C96 . 120.3(5) yes
C98 . C97 . C96 . 118.6(5) yes
F134 . C128 . C133 . 120.2(5) yes
F134 . C128 . C129 . 120.6(5) yes
C133 . C128 . C129 . 119.2(5) yes
F113 . C107 . C106 . 119.9(5) yes
F113 . C107 . C108 . 120.2(5) yes
C106 . C107 . C108 . 119.9(4) yes
H192 . C192 . C193 . 119.4 no
H192 . C192 . C191 . 120.3 no
C193 . C192 . C191 . 120.3(5) yes
F102 . C96 . C97 . 119.7(5) yes
F102 . C96 . C95 . 119.8(5) yes
C97 . C96 . C95 . 120.5(5) yes
P1 . C21 . H211 . 107.6 no
P1 . C21 . H212 . 107.9 no
H211 . C21 . H212 . 107.1 no
P1 . C21 . C22 . 119.2(5) yes
H211 . C21 . C22 . 107.2 no
H212 . C21 . C22 . 107.4 no
C194 . C193 . C192 . 120.0(5) yes
C194 . C193 . H193 . 119.9 no
C192 . C193 . H193 . 120.1 no
F124 . C118 . C117 . 120.2(5) yes
F124 . C118 . C119 . 120.3(5) yes
C117 . C118 . C119 . 119.4(5) yes
C201 . C200 . H200 . 119.8 no
C201 . C200 . C199 . 120.4(6) yes
H200 . C200 . C199 . 119.9 no
F160 . C153 . C152 . 118.9(5) yes
F160 . C153 . C154 . 117.3(5) yes
C152 . C153 . C154 . 123.8(5) yes
C197 . C198 . H195 . 109.2 no
C197 . C198 . H1196 . 109.2 no
H195 . C198 . H1196 . 109.6 no
C197 . C198 . H197 . 109.3 no
H195 . C198 . H197 . 109.8 no
H1196 . C198 . H197 . 109.7 no
F135 . C129 . C128 . 120.1(6) yes
F135 . C129 . C130 . 120.0(5) yes
C128 . C129 . C130 . 120.0(5) yes
F172 . C168 . C167 . 118.9(5) yes
F172 . C168 . C163 . 116.1(6) yes
C167 . C168 . C163 . 125.0(6) yes
C195 . C196 . H196 . 120.2 no
C195 . C196 . C191 . 119.6(6) yes
H196 . C196 . C191 . 120.2 no
H204 . C204 . C199 . 120.0 no
H204 . C204 . C203 . 119.9 no
C199 . C204 . C203 . 120.1(6) yes
C204 . C199 . C200 . 118.8(6) yes
C204 . C199 . H199 . 120.4 no
C200 . C199 . H199 . 120.8 no
H208 . C208 . C209 . 120.7 no
H208 . C208 . C207 . 120.8 no
C209 . C208 . C207 . 118.5(7) yes
F183 . C179 . C178 . 118.8(5) yes
F183 . C179 . C174 . 116.9(5) yes
C178 . C179 . C174 . 124.3(6) yes
C196 . C191 . C192 . 120.2(6) yes
C196 . C191 . H191 . 119.7 no
C192 . C191 . H191 . 120.1 no
P5 . C211 . H1213 . 107.0 no
P5 . C211 . H1214 . 106.7 no
H1213 . C211 . H1214 . 106.7 no
P5 . C211 . C212 . 121.0(5) yes
H1213 . C211 . C212 . 107.3 no
H1214 . C211 . C212 . 107.3 no
C211 . C212 . H1215 . 109.2 no
C211 . C212 . H1216 . 109.3 no
H1215 . C212 . H1216 . 109.5 no
C211 . C212 . H1217 . 109.4 no
H1215 . C212 . H1217 . 109.6 no
H1216 . C212 . H1217 . 109.9 no
C40 . C39 . P7 . 118.0(5) yes
C40 . C39 . H391 . 107.8 no
P7 . C39 . H391 . 107.8 no
C40 . C39 . H392 . 108.0 no
P7 . C39 . H392 . 107.9 no
H391 . C39 . H392 . 106.7 no
C168 . C163 . F169 . 121.6(7) yes
C168 . C163 . C164 . 117.9(7) yes
F169 . C163 . C164 . 120.5(6) yes
F127 . C119 . C118 . 119.5(5) yes
F127 . C119 . C120 . 121.4(5) yes
C118 . C119 . C120 . 119.1(5) yes
P6 . C28 . H281 . 109.0 no
P6 . C28 . H282 . 109.0 no
H281 . C28 . H282 . 107.4 no
P6 . C28 . C29 . 113.5(4) yes
H281 . C28 . C29 . 108.9 no
H282 . C28 . C29 . 108.8 no
P8 . C43 . H431 . 108.4 no
P8 . C43 . H432 . 108.7 no
H431 . C43 . H432 . 107.9 no
P8 . C43 . C44 . 114.7(5) yes
H431 . C43 . C44 . 108.4 no
H432 . C43 . C44 . 108.6 no
C202 . C203 . C204 . 120.8(6) yes
C202 . C203 . H203 . 119.8 no
C204 . C203 . H203 . 119.3 no
F180 . C174 . C179 . 120.7(7) yes
F180 . C174 . C175 . 119.2(7) yes
C179 . C174 . C175 . 120.0(6) yes
F171 . C166 . C167 . 119.3(5) yes
F171 . C166 . C165 . 116.6(6) yes
C167 . C166 . C165 . 124.1(7) yes
C28 . C29 . H291 . 109.6 no
C28 . C29 . H292 . 109.2 no
H291 . C29 . H292 . 109.5 no
C28 . C29 . H293 . 109.4 no
H291 . C29 . H293 . 109.6 no
H292 . C29 . H293 . 109.5 no
P6 . C32 . H321 . 108.0 no
P6 . C32 . H322 . 108.0 no
H321 . C32 . H322 . 107.5 no
P6 . C32 . C33 . 117.0(5) yes
H321 . C32 . C33 . 108.2 no
H322 . C32 . C33 . 107.8 no
F182 . C177 . C178 . 117.9(6) yes
F182 . C177 . C176 . 117.2(6) yes
C178 . C177 . C176 . 124.9(6) yes
F170 . C164 . C163 . 120.3(8) yes
F170 . C164 . C165 . 119.3(8) yes
C163 . C164 . C165 . 120.4(6) yes
C208 . C209 . H209 . 120.1 no
C208 . C209 . C210 . 119.8(6) yes
H209 . C209 . C210 . 120.1 no
P6 . C30 . H301 . 110.1 no
P6 . C30 . H302 . 110.0 no
H301 . C30 . H302 . 108.1 no
P6 . C30 . C31 . 108.5(4) yes
H301 . C30 . C31 . 110.0 no
H302 . C30 . C31 . 110.1 no
P5 . C31 . C30 . 109.2(4) yes
P5 . C31 . H311 . 109.8 no
C30 . C31 . H311 . 109.9 no
P5 . C31 . H312 . 110.0 no
C30 . C31 . H312 . 110.1 no
H311 . C31 . H312 . 107.9 no
H216 . C216 . C215 . 120.0 no
H216 . C216 . C217 . 120.5 no
C215 . C216 . C217 . 119.4(8) yes
P8 . C45 . H451 . 109.2 no
P8 . C45 . H452 . 109.0 no
H451 . C45 . H452 . 107.3 no
P8 . C45 . C46 . 113.0(6) yes
H451 . C45 . C46 . 109.0 no
H452 . C45 . C46 . 109.1 no
C208 . C207 . H207 . 119.4 no
C208 . C207 . C206 . 119.4(7) yes
H207 . C207 . C206 . 121.2 no
P7 . C37 . H371 . 109.5 no
P7 . C37 . H372 . 110.0 no
H371 . C37 . H372 . 107.7 no
P7 . C37 . C36 . 111.8(5) yes
H371 . C37 . C36 . 108.5 no
H372 . C37 . C36 . 109.2 no
C207 . C206 . H206 . 118.9 no
C207 . C206 . C1 . 120.5(7) yes
H206 . C206 . C1 . 120.6 no
C43 . C44 . H441 . 109.8 no
C43 . C44 . H442 . 109.4 no
H441 . C44 . H442 . 109.1 no
C43 . C44 . H443 . 109.9 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.1 no
P8 . C36 . C37 . 110.5(4) yes
P8 . C36 . H361 . 109.5 no
C37 . C36 . H361 . 108.6 no
P8 . C36 . H362 . 110.1 no
C37 . C36 . H362 . 109.6 no
H361 . C36 . H362 . 108.4 no
P7 . C41 . H411 . 109.4 no
P7 . C41 . H412 . 109.4 no
H411 . C41 . H412 . 108.9 no
P7 . C41 . C42 . 108.4(8) yes
H411 . C41 . C42 . 110.8 no
H412 . C41 . C42 . 110.0 no
H214 . C214 . C215 . 120.3 no
H214 . C214 . C213 . 120.1 no
C215 . C214 . C213 . 119.6(8) yes
F173 . C165 . C166 . 120.8(8) yes
F173 . C165 . C164 . 119.9(7) yes
C166 . C165 . C164 . 119.3(7) yes
C206 . C1 . H1 . 119.3 no
C206 . C1 . C210 . 120.7(9) yes
H1 . C1 . C210 . 119.9 no
C209 . C210 . C1 . 121.1(8) yes
C209 . C210 . H210 . 119.2 no
C1 . C210 . H210 . 119.7 no
C32 . C33 . H331 . 109.5 no
C32 . C33 . H332 . 110.1 no
H331 . C33 . H332 . 108.7 no
C32 . C33 . H333 . 110.0 no
H331 . C33 . H333 . 108.9 no
H332 . C33 . H333 . 109.6 no
F181 . C175 . C174 . 121.5(8) yes
F181 . C175 . C176 . 118.8(9) yes
C174 . C175 . C176 . 119.7(7) yes
C216 . C215 . C214 . 119.0(9) yes
C216 . C215 . H215 . 120.6 no
C214 . C215 . H215 . 120.4 no
H218 . C218 . C213 . 119.4 no
H218 . C218 . C217 . 120.3 no
C213 . C218 . C217 . 120.3(10) yes
C214 . C213 . C218 . 120.6(8) yes
C214 . C213 . H213 . 119.4 no
C218 . C213 . H213 . 120.0 no
C216 . C217 . C218 . 121.1(9) yes
C216 . C217 . H217 . 119.4 no
C218 . C217 . H217 . 119.5 no
C41 . C42 . H421 . 110.3 no
C41 . C42 . H422 . 111.7 no
H421 . C42 . H422 . 109.9 no
C41 . C42 . H423 . 108.9 no
H421 . C42 . H423 . 107.1 no
H422 . C42 . H423 . 108.8 no
C21 . C22 . H221 . 109.7 no
C21 . C22 . H222 . 110.1 no
H221 . C22 . H222 . 109.4 no
C21 . C22 . H223 . 109.7 no
H221 . C22 . H223 . 108.8 no
H222 . C22 . H223 . 109.1 no
C175 . C176 . C177 . 117.6(7) yes
C175 . C176 . F1 . 120.7(7) yes
C177 . C176 . F1 . 121.7(7) yes
C45 . C46 . H461 . 109.8 no
C45 . C46 . H462 . 109.3 no
H461 . C46 . H462 . 108.5 no
C45 . C46 . H463 . 110.5 no
H461 . C46 . H463 . 109.8 no
H462 . C46 . H463 . 108.9 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
10 -12 8 x .
14 -7 3 x .
1 11 3 x .
3 -18 1 x .
-2 3 5 x .
-2 2 4 x .
0 -3 6 x .
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version =  90522) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.451 0.221 0.173 15 1 ' '
2 0.470 0.803 0.682 11 0 ' '
3 0.530 0.197 0.318 11 0 ' '
4 0.549 0.779 0.827 15 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
# end of PLATON_SQD.SQF 
####################################################################### 
# 
# 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_20231109LeonN
_database_code_depnum_ccdc_archive 'CCDC 2346960'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;


_cell_length_a                   10.01668(16)
_cell_length_b                   12.25253(19)
_cell_length_c                   17.2703(3)
_cell_angle_alpha                79.3130(13)
_cell_angle_beta                 88.9694(13)
_cell_angle_gamma                70.6686(14)
_cell_volume                     1963.24(6)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cr -0.1635 2.4439 10.6406 6.1038 7.3537 0.3920 3.3240 20.2626 1.4922 98.7399
1.1832 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.2130 0.2455 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C31 H32 Al1 Cr1 F15 N3 P5 
# Dc =      1.63 Fooo =    972.00 Mu =     54.72 M =    965.43
# Found Formula = C30 H32 Al1 Cr1 F15 N4 P4 
# Dc =      1.58 FOOO =    944.00 Mu =     50.85 M =    936.45

_chemical_formula_sum            'C30 H32 Al Cr F15 N4 P4'
_chemical_formula_moiety         'C30 H32 Al Cr F15 N4 P4'
_chemical_compound_source        .
_chemical_formula_weight         936.45


_cell_measurement_reflns_used    25056
_cell_measurement_theta_min      3.89
_cell_measurement_theta_max      79.43
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    5.085

# Sheldrick geometric approximatio 0.60 0.90 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro 1.171.42.102a (Rigaku OD, 2023) 
;
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.90

_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_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_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 (Sheldrick, 2015)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            41682
_diffrn_reflns_av_unetI/netI     0.043
_reflns_number_total             8441
_diffrn_reflns_av_R_equivalents  0.031
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8441 
# Theoretical number of reflections is about 17261 


_diffrn_reflns_theta_min         2.606
_diffrn_reflns_theta_max         80.755
_diffrn_measured_fraction_theta_max 0.976

_diffrn_reflns_theta_full        75.910
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              -15
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.67
_refine_diff_density_max         0.51


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8441
_oxford_refine_ls_R_factor_ref   0.0400
_refine_ls_R_factor_all          0.0400
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_all         0.1141
_refine_ls_goodness_of_fit_ref   0.9840
_refine_ls_shift/su_max          0.0022214
_refine_ls_shift/su_mean         0.0000650


# Computed with I/sigma = -10 
_oxford_reflns_number_all        8441
_oxford_refine_ls_R_factor_all   0.0400
_oxford_refine_ls_wR_factor_all  0.1141

# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7730
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_gt          0.1118


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² + 1.29P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cr1 Cr 1.05343(3) 0.27053(3) 0.791558(17) 0.0202 1.0000 Uani . . . . . .
P2 P 0.87857(5) 0.19464(4) 0.76668(3) 0.0237 1.0000 Uani . . . . . .
P4 P 1.00536(5) 0.28599(4) 0.92164(3) 0.0235 1.0000 Uani . . . . . .
P3 P 1.23741(5) 0.33502(5) 0.81632(3) 0.0264 1.0000 Uani . . . . . .
P1 P 1.10851(6) 0.25037(5) 0.66270(3) 0.0289 1.0000 Uani . . . . . .
Al1 Al 0.76005(6) 0.67078(5) 0.71289(3) 0.0212 1.0000 Uani . . . . . .
F40 F 0.95791(14) 0.69536(13) 0.84037(7) 0.0358 1.0000 Uani . . . . . .
F49 F 0.54078(14) 0.90039(11) 0.63904(7) 0.0319 1.0000 Uani . . . . . .
F27 F 0.56352(13) 0.54454(11) 0.80183(8) 0.0322 1.0000 Uani . . . . . .
F51 F 0.72695(15) 0.52052(11) 0.57687(8) 0.0353 1.0000 Uani . . . . . .
F29 F 0.68620(14) 0.88171(11) 0.81369(8) 0.0363 1.0000 Uani . . . . . .
F30 F 0.52910(15) 0.91502(12) 0.94008(8) 0.0391 1.0000 Uani . . . . . .
F53 F 0.36666(16) 0.81656(15) 0.41521(9) 0.0471 1.0000 Uani . . . . . .
F52 F 0.55091(17) 0.59253(14) 0.44821(8) 0.0431 1.0000 Uani . . . . . .
F50 F 0.36070(14) 0.97030(12) 0.51075(8) 0.0390 1.0000 Uani . . . . . .
F41 F 1.18351(15) 0.76813(15) 0.83129(9) 0.0443 1.0000 Uani . . . . . .
F38 F 0.89236(17) 0.79510(16) 0.56274(8) 0.0458 1.0000 Uani . . . . . .
F42 F 1.26907(15) 0.85005(15) 0.68877(10) 0.0460 1.0000 Uani . . . . . .
F28 F 0.40854(15) 0.57779(13) 0.92840(9) 0.0402 1.0000 Uani . . . . . .
F31 F 0.38760(15) 0.76499(15) 0.99785(8) 0.0438 1.0000 Uani . . . . . .
F39 F 1.12144(19) 0.86352(18) 0.55480(9) 0.0577 1.0000 Uani . . . . . .
N3 N 1.17324(19) 0.10494(16) 0.82928(11) 0.0298 1.0000 Uani . . . . . .
N1 N 0.94071(17) 0.41539(14) 0.75925(9) 0.0215 1.0000 Uani . . . . . .
C43 C 0.6392(2) 0.70762(18) 0.61434(11) 0.0243 1.0000 Uani . . . . . .
C35 C 1.1555(2) 0.8146(2) 0.69301(15) 0.0331 1.0000 Uani . . . . . .
N2 N 0.86261(18) 0.51183(15) 0.73731(10) 0.0259 1.0000 Uani . . . . . .
C32 C 0.9140(2) 0.74312(17) 0.70205(12) 0.0244 1.0000 Uani . . . . . .
C48 C 0.6368(2) 0.63299(19) 0.56361(12) 0.0274 1.0000 Uani . . . . . .
C47 C 0.5467(2) 0.6672(2) 0.49707(13) 0.0318 1.0000 Uani . . . . . .
N4 N 1.2365(2) 0.01207(18) 0.85090(14) 0.0435 1.0000 Uani . . . . . .
C21 C 0.4682(2) 0.7465(2) 0.93568(12) 0.0303 1.0000 Uani . . . . . .
C15 C 1.4130(2) 0.2253(2) 0.84445(16) 0.0389 1.0000 Uani . . . . . .
H151 H 1.4057 0.1674 0.8905 0.0571 1.0000 Uiso . . . . . .
H152 H 1.4484 0.1851 0.8004 0.0571 1.0000 Uiso . . . . . .
H153 H 1.4779 0.2644 0.8576 0.0571 1.0000 Uiso . . . . . .
C22 C 0.5391(2) 0.82287(19) 0.90555(13) 0.0289 1.0000 Uani . . . . . .
C3 C 0.9328(2) 0.1145(2) 0.68502(15) 0.0358 1.0000 Uani . . . . . .
H31 H 1.0102 0.0392 0.7038 0.0426 1.0000 Uiso . . . . . .
H32 H 0.8520 0.0966 0.6652 0.0426 1.0000 Uiso . . . . . .
C45 C 0.4514(2) 0.85943(19) 0.52822(13) 0.0297 1.0000 Uani . . . . . .
C9 C 0.8294(3) 0.0851(2) 0.83860(15) 0.0419 1.0000 Uani . . . . . .
H91 H 0.9152 0.0203 0.8606 0.0626 1.0000 Uiso . . . . . .
H92 H 0.7793 0.1223 0.8812 0.0626 1.0000 Uiso . . . . . .
H93 H 0.7677 0.0543 0.8123 0.0626 1.0000 Uiso . . . . . .
C7 C 1.0927(3) 0.3815(2) 0.58841(14) 0.0374 1.0000 Uani . . . . . .
H71 H 1.0008 0.4417 0.5917 0.0553 1.0000 Uiso . . . . . .
H72 H 1.1688 0.4117 0.5980 0.0553 1.0000 Uiso . . . . . .
H73 H 1.1002 0.3611 0.5359 0.0553 1.0000 Uiso . . . . . .
C14 C 1.2808(3) 0.4487(2) 0.74622(15) 0.0377 1.0000 Uani . . . . . .
H141 H 1.3306 0.4143 0.7026 0.0554 1.0000 Uiso . . . . . .
H142 H 1.1935 0.5125 0.7257 0.0554 1.0000 Uiso . . . . . .
H143 H 1.3418 0.4797 0.7730 0.0554 1.0000 Uiso . . . . . .
C33 C 0.9619(2) 0.7868(2) 0.63125(12) 0.0302 1.0000 Uani . . . . . .
C36 C 1.1116(2) 0.7737(2) 0.76515(13) 0.0299 1.0000 Uani . . . . . .
C46 C 0.4536(2) 0.7810(2) 0.48009(13) 0.0330 1.0000 Uani . . . . . .
C23 C 0.6199(2) 0.80348(18) 0.84059(12) 0.0249 1.0000 Uani . . . . . .
C20 C 0.4784(2) 0.65244(19) 0.90008(13) 0.0284 1.0000 Uani . . . . . .
C12 C 1.2000(2) 0.4039(2) 0.90473(14) 0.0336 1.0000 Uani . . . . . .
H121 H 1.2877 0.4111 0.9252 0.0398 1.0000 Uiso . . . . . .
H122 H 1.1289 0.4837 0.8906 0.0398 1.0000 Uiso . . . . . .
C18 C 0.6358(2) 0.70946(17) 0.80320(11) 0.0229 1.0000 Uani . . . . . .
C16 C 0.9980(3) 0.1627(2) 0.99749(13) 0.0395 1.0000 Uani . . . . . .
H161 H 0.9119 0.1448 0.9886 0.0586 1.0000 Uiso . . . . . .
H162 H 1.0813 0.0932 0.9950 0.0586 1.0000 Uiso . . . . . .
H163 H 0.9976 0.1836 1.0496 0.0586 1.0000 Uiso . . . . . .
C8 C 0.7051(2) 0.3002(2) 0.73305(14) 0.0324 1.0000 Uani . . . . . .
H81 H 0.6617 0.3398 0.7760 0.0475 1.0000 Uiso . . . . . .
H82 H 0.7154 0.3589 0.6883 0.0475 1.0000 Uiso . . . . . .
H83 H 0.6451 0.2591 0.7163 0.0475 1.0000 Uiso . . . . . .
C34 C 1.0800(3) 0.8221(2) 0.62512(14) 0.0365 1.0000 Uani . . . . . .
C17 C 0.8442(2) 0.4022(2) 0.93779(13) 0.0314 1.0000 Uani . . . . . .
H171 H 0.8460 0.4781 0.9083 0.0462 1.0000 Uiso . . . . . .
H172 H 0.7617 0.3862 0.9195 0.0462 1.0000 Uiso . . . . . .
H173 H 0.8384 0.4046 0.9941 0.0462 1.0000 Uiso . . . . . .
C11 C 1.1440(2) 0.3271(2) 0.96731(13) 0.0327 1.0000 Uani . . . . . .
H111 H 1.1035 0.3705 1.0098 0.0388 1.0000 Uiso . . . . . .
H112 H 1.2224 0.2549 0.9907 0.0388 1.0000 Uiso . . . . . .
C6 C 1.2804(3) 0.1501(2) 0.64353(16) 0.0415 1.0000 Uani . . . . . .
H61 H 1.3553 0.1775 0.6597 0.0612 1.0000 Uiso . . . . . .
H62 H 1.2933 0.0710 0.6737 0.0612 1.0000 Uiso . . . . . .
H63 H 1.2852 0.1481 0.5871 0.0612 1.0000 Uiso . . . . . .
C4 C 0.9833(3) 0.1907(3) 0.61970(15) 0.0414 1.0000 Uani . . . . . .
H41 H 0.9013 0.2569 0.5927 0.0495 1.0000 Uiso . . . . . .
H42 H 1.0316 0.1438 0.5803 0.0495 1.0000 Uiso . . . . . .
C19 C 0.5599(2) 0.63707(18) 0.83513(12) 0.0251 1.0000 Uani . . . . . .
C44 C 0.5444(2) 0.82069(18) 0.59342(12) 0.0256 1.0000 Uani . . . . . .
C37 C 0.9937(2) 0.73845(18) 0.76769(12) 0.0259 1.0000 Uani . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.483(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 . P2 . 2.3174(5) yes
Cr1 . P4 . 2.3179(5) yes
Cr1 . P3 . 2.3068(6) yes
Cr1 . P1 . 2.3210(6) yes
Cr1 . N3 . 1.9766(18) yes
Cr1 . N1 . 1.7507(17) yes
P2 . C3 . 1.839(2) yes
P2 . C9 . 1.839(3) yes
P2 . C8 . 1.816(2) yes
P4 . C16 . 1.828(2) yes
P4 . C17 . 1.822(2) yes
P4 . C11 . 1.859(2) yes
P3 . C15 . 1.833(2) yes
P3 . C14 . 1.830(2) yes
P3 . C12 . 1.852(2) yes
P1 . C7 . 1.824(2) yes
P1 . C6 . 1.820(3) yes
P1 . C4 . 1.871(3) yes
Al1 . C43 . 1.998(2) yes
Al1 . N2 . 1.8473(18) yes
Al1 . C32 . 2.007(2) yes
Al1 . C18 . 2.005(2) yes
F40 . C37 . 1.359(2) yes
F49 . C44 . 1.355(2) yes
F27 . C19 . 1.353(2) yes
F51 . C48 . 1.354(2) yes
F29 . C23 . 1.349(2) yes
F30 . C22 . 1.347(2) yes
F53 . C46 . 1.344(2) yes
F52 . C47 . 1.345(3) yes
F50 . C45 . 1.343(2) yes
F41 . C36 . 1.340(2) yes
F38 . C33 . 1.354(2) yes
F42 . C35 . 1.342(2) yes
F28 . C20 . 1.345(2) yes
F31 . C21 . 1.340(2) yes
F39 . C34 . 1.341(3) yes
N3 . N4 . 1.100(3) yes
N1 . N2 . 1.177(2) yes
C43 . C48 . 1.385(3) yes
C43 . C44 . 1.381(3) yes
C35 . C36 . 1.375(3) yes
C35 . C34 . 1.379(3) yes
C32 . C33 . 1.385(3) yes
C32 . C37 . 1.380(3) yes
C48 . C47 . 1.385(3) yes
C47 . C46 . 1.378(3) yes
C21 . C22 . 1.377(3) yes
C21 . C20 . 1.378(3) yes
C15 . H151 . 0.982 no
C15 . H152 . 0.980 no
C15 . H153 . 0.977 no
C22 . C23 . 1.382(3) yes
C3 . H31 . 0.990 no
C3 . H32 . 0.988 no
C3 . C4 . 1.517(4) yes
C45 . C46 . 1.378(3) yes
C45 . C44 . 1.381(3) yes
C9 . H91 . 0.980 no
C9 . H92 . 0.980 no
C9 . H93 . 0.980 no
C7 . H71 . 0.979 no
C7 . H72 . 0.980 no
C7 . H73 . 0.979 no
C14 . H141 . 0.980 no
C14 . H142 . 0.979 no
C14 . H143 . 0.981 no
C33 . C34 . 1.384(3) yes
C36 . C37 . 1.383(3) yes
C23 . C18 . 1.386(3) yes
C20 . C19 . 1.380(3) yes
C12 . H121 . 0.989 no
C12 . H122 . 0.990 no
C12 . C11 . 1.523(3) yes
C18 . C19 . 1.385(3) yes
C16 . H161 . 0.979 no
C16 . H162 . 0.982 no
C16 . H163 . 0.980 no
C8 . H81 . 0.978 no
C8 . H82 . 0.982 no
C8 . H83 . 0.979 no
C17 . H171 . 0.980 no
C17 . H172 . 0.980 no
C17 . H173 . 0.979 no
C11 . H111 . 0.989 no
C11 . H112 . 0.991 no
C6 . H61 . 0.981 no
C6 . H62 . 0.980 no
C6 . H63 . 0.979 no
C4 . H41 . 0.991 no
C4 . H42 . 0.988 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 . Cr1 . P4 . 97.80(2) yes
P2 . Cr1 . P3 . 176.55(2) yes
P4 . Cr1 . P3 . 83.26(2) yes
P2 . Cr1 . P1 . 82.93(2) yes
P4 . Cr1 . P1 . 178.15(2) yes
P3 . Cr1 . P1 . 95.91(2) yes
P2 . Cr1 . N3 . 85.86(5) yes
P4 . Cr1 . N3 . 88.49(6) yes
P3 . Cr1 . N3 . 90.89(6) yes
P1 . Cr1 . N3 . 89.86(6) yes
P2 . Cr1 . N1 . 91.89(5) yes
P4 . Cr1 . N1 . 90.68(5) yes
P3 . Cr1 . N1 . 91.38(5) yes
P1 . Cr1 . N1 . 91.00(5) yes
N3 . Cr1 . N1 . 177.47(7) yes
Cr1 . P2 . C3 . 108.20(8) yes
Cr1 . P2 . C9 . 123.67(8) yes
C3 . P2 . C9 . 100.79(12) yes
Cr1 . P2 . C8 . 116.89(7) yes
C3 . P2 . C8 . 103.72(11) yes
C9 . P2 . C8 . 100.91(12) yes
Cr1 . P4 . C16 . 123.38(8) yes
Cr1 . P4 . C17 . 116.44(7) yes
C16 . P4 . C17 . 101.53(11) yes
Cr1 . P4 . C11 . 110.27(7) yes
C16 . P4 . C11 . 100.23(11) yes
C17 . P4 . C11 . 101.94(10) yes
Cr1 . P3 . C15 . 118.56(9) yes
Cr1 . P3 . C14 . 122.08(8) yes
C15 . P3 . C14 . 101.80(12) yes
Cr1 . P3 . C12 . 108.90(7) yes
C15 . P3 . C12 . 101.07(11) yes
C14 . P3 . C12 . 101.28(11) yes
Cr1 . P1 . C7 . 119.23(8) yes
Cr1 . P1 . C6 . 119.42(9) yes
C7 . P1 . C6 . 101.94(12) yes
Cr1 . P1 . C4 . 110.05(8) yes
C7 . P1 . C4 . 101.26(12) yes
C6 . P1 . C4 . 102.27(12) yes
C43 . Al1 . N2 . 110.58(8) yes
C43 . Al1 . C32 . 113.68(8) yes
N2 . Al1 . C32 . 101.97(8) yes
C43 . Al1 . C18 . 109.30(8) yes
N2 . Al1 . C18 . 107.07(8) yes
C32 . Al1 . C18 . 113.84(8) yes
Cr1 . N3 . N4 . 178.0(2) yes
Cr1 . N1 . N2 . 178.55(15) yes
Al1 . C43 . C48 . 128.06(16) yes
Al1 . C43 . C44 . 117.22(15) yes
C48 . C43 . C44 . 114.71(18) yes
F42 . C35 . C36 . 120.2(2) yes
F42 . C35 . C34 . 120.1(2) yes
C36 . C35 . C34 . 119.72(19) yes
Al1 . N2 . N1 . 170.26(16) yes
Al1 . C32 . C33 . 125.19(15) yes
Al1 . C32 . C37 . 120.12(15) yes
C33 . C32 . C37 . 114.19(18) yes
F51 . C48 . C43 . 120.30(18) yes
F51 . C48 . C47 . 116.24(19) yes
C43 . C48 . C47 . 123.5(2) yes
F52 . C47 . C48 . 121.4(2) yes
F52 . C47 . C46 . 119.7(2) yes
C48 . C47 . C46 . 118.9(2) yes
F31 . C21 . C22 . 120.3(2) yes
F31 . C21 . C20 . 120.3(2) yes
C22 . C21 . C20 . 119.35(19) yes
P3 . C15 . H151 . 109.3 no
P3 . C15 . H152 . 109.4 no
H151 . C15 . H152 . 109.3 no
P3 . C15 . H153 . 109.6 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.7 no
F30 . C22 . C21 . 119.5(2) yes
F30 . C22 . C23 . 121.0(2) yes
C21 . C22 . C23 . 119.52(19) yes
P2 . C3 . H31 . 109.8 no
P2 . C3 . H32 . 109.9 no
H31 . C3 . H32 . 108.5 no
P2 . C3 . C4 . 108.59(16) yes
H31 . C3 . C4 . 110.0 no
H32 . C3 . C4 . 110.1 no
F50 . C45 . C46 . 119.74(19) yes
F50 . C45 . C44 . 122.0(2) yes
C46 . C45 . C44 . 118.3(2) yes
P2 . C9 . H91 . 109.5 no
P2 . C9 . H92 . 109.5 no
H91 . C9 . H92 . 109.5 no
P2 . C9 . H93 . 109.5 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
P1 . C7 . H71 . 109.4 no
P1 . C7 . H72 . 109.3 no
H71 . C7 . H72 . 109.5 no
P1 . C7 . H73 . 109.4 no
H71 . C7 . H73 . 109.6 no
H72 . C7 . H73 . 109.5 no
P3 . C14 . H141 . 109.4 no
P3 . C14 . H142 . 109.5 no
H141 . C14 . H142 . 109.6 no
P3 . C14 . H143 . 109.4 no
H141 . C14 . H143 . 109.4 no
H142 . C14 . H143 . 109.5 no
F38 . C33 . C32 . 119.53(18) yes
F38 . C33 . C34 . 116.47(19) yes
C32 . C33 . C34 . 124.0(2) yes
F41 . C36 . C35 . 119.82(19) yes
F41 . C36 . C37 . 121.3(2) yes
C35 . C36 . C37 . 118.87(19) yes
F53 . C46 . C45 . 119.8(2) yes
F53 . C46 . C47 . 119.9(2) yes
C45 . C46 . C47 . 120.33(19) yes
F29 . C23 . C22 . 116.67(18) yes
F29 . C23 . C18 . 119.68(18) yes
C22 . C23 . C18 . 123.65(19) yes
F28 . C20 . C21 . 119.99(19) yes
F28 . C20 . C19 . 121.0(2) yes
C21 . C20 . C19 . 118.99(19) yes
P3 . C12 . H121 . 109.8 no
P3 . C12 . H122 . 109.8 no
H121 . C12 . H122 . 108.4 no
P3 . C12 . C11 . 108.76(15) yes
H121 . C12 . C11 . 110.0 no
H122 . C12 . C11 . 110.0 no
C23 . C18 . Al1 . 125.73(15) yes
C23 . C18 . C19 . 114.20(18) yes
Al1 . C18 . C19 . 120.04(15) yes
P4 . C16 . H161 . 109.6 no
P4 . C16 . H162 . 109.4 no
H161 . C16 . H162 . 109.4 no
P4 . C16 . H163 . 109.5 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.3 no
P2 . C8 . H81 . 109.5 no
P2 . C8 . H82 . 109.3 no
H81 . C8 . H82 . 109.5 no
P2 . C8 . H83 . 109.5 no
H81 . C8 . H83 . 109.7 no
H82 . C8 . H83 . 109.4 no
C33 . C34 . F39 . 121.3(2) yes
C33 . C34 . C35 . 118.9(2) yes
F39 . C34 . C35 . 119.8(2) yes
P4 . C17 . H171 . 109.4 no
P4 . C17 . H172 . 109.4 no
H171 . C17 . H172 . 109.5 no
P4 . C17 . H173 . 109.5 no
H171 . C17 . H173 . 109.6 no
H172 . C17 . H173 . 109.5 no
C12 . C11 . P4 . 109.49(15) yes
C12 . C11 . H111 . 109.9 no
P4 . C11 . H111 . 109.7 no
C12 . C11 . H112 . 109.8 no
P4 . C11 . H112 . 109.6 no
H111 . C11 . H112 . 108.3 no
P1 . C6 . H61 . 109.4 no
P1 . C6 . H62 . 109.4 no
H61 . C6 . H62 . 109.4 no
P1 . C6 . H63 . 109.5 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.6 no
C3 . C4 . P1 . 109.47(16) yes
C3 . C4 . H41 . 109.9 no
P1 . C4 . H41 . 109.5 no
C3 . C4 . H42 . 110.0 no
P1 . C4 . H42 . 109.6 no
H41 . C4 . H42 . 108.3 no
F27 . C19 . C18 . 119.47(18) yes
F27 . C19 . C20 . 116.28(18) yes
C18 . C19 . C20 . 124.25(19) yes
F49 . C44 . C43 . 118.82(17) yes
F49 . C44 . C45 . 116.80(18) yes
C43 . C44 . C45 . 124.37(19) yes
F40 . C37 . C36 . 116.29(18) yes
F40 . C37 . C32 . 119.41(17) yes
C36 . C37 . C32 . 124.30(19) yes


####################################################################### 
# 
# 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_20230908LeonN
_database_code_depnum_ccdc_archive 'CCDC 2346958'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_cell_length_a                   12.2122(2)
_cell_length_b                   24.4664(3)
_cell_length_c                   25.0551(3)
_cell_angle_alpha                92.0780(10)
_cell_angle_beta                 99.059(2)
_cell_angle_gamma                92.5410(10)
_cell_volume                     7378.43(18)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '- P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.2130 0.2455 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
W -5.4734 5.5774 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C250 H264 Al8 F120 N20 P16 W4 
# Dc =      3.27 Fooo =   7248.00 Mu =    100.54 M =   7275.58
# Found Formula = C136 H120 Al4 F60 N8 P8 W2 
# Dc =      1.68 FOOO =   3704.00 Mu =     50.44 M =   3729.80

_chemical_formula_sum            'C68 H60 Al2 F30 N4 P4 W'
_chemical_formula_moiety         'C56 H48 Al2 F30 N4 P4 W, 2(C6 H6)'
_chemical_compound_source        .
_chemical_formula_weight         1864.88


_cell_measurement_reflns_used    190720
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      79.15
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3704
_exptl_absorpt_coefficient_mu    5.044

# Sheldrick geometric approximatio 0.55 0.90 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)
;
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_T_max  0.90


_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_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_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 (Sheldrick, 2015)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            312739
_diffrn_reflns_av_unetI/netI     0.052
_reflns_number_total             31656
_diffrn_reflns_av_R_equivalents  0.075
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 31656 
# Theoretical number of reflections is about 64673 


_diffrn_reflns_theta_min         2.487
_diffrn_reflns_theta_max         80.419
_diffrn_measured_fraction_theta_max 0.978

_diffrn_reflns_theta_full        75.593
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              -31
_reflns_limit_k_max              31
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.41
_refine_diff_density_max         5.95


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     1963
_refine_ls_number_reflns         31656
_oxford_refine_ls_R_factor_ref   0.0634
_refine_ls_R_factor_all          0.0634
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_all         0.1494
_refine_ls_goodness_of_fit_ref   0.9886
_refine_ls_shift/su_max          0.0013051
_refine_ls_shift/su_mean         0.0000160


# Computed with I/sigma = -10 
_oxford_reflns_number_all        31656
_oxford_refine_ls_R_factor_all   0.0634
_oxford_refine_ls_wR_factor_all  0.1494

# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                29111
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_gt          0.1472


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² +54.68P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.4001(9) 0.3055(5) 0.8839(3) 0.0827 1.0000 Uani . . . . . .
H11 H 0.4402 0.2731 0.8765 0.1228 1.0000 Uiso . . . . . .
H12 H 0.3547 0.2980 0.9120 0.1228 1.0000 Uiso . . . . . .
H13 H 0.4531 0.3364 0.8962 0.1228 1.0000 Uiso . . . . . .
C209 C 1.0826(7) 0.2902(3) 0.0731(3) 0.0555 1.0000 Uani . . . . . .
H1201 H 1.1468 0.3065 0.0584 0.0647 1.0000 Uiso . . . . . .
H1202 H 1.0861 0.2498 0.0696 0.0647 1.0000 Uiso . . . . . .
C210 C 0.7947(10) 0.1401(5) 0.3236(4) 0.0901 1.0000 Uani . . . . . .
H211 H 0.7748 0.1715 0.3456 0.1305 1.0000 Uiso . . . . . .
H212 H 0.8268 0.1125 0.3472 0.1305 1.0000 Uiso . . . . . .
H213 H 0.7265 0.1248 0.3006 0.1305 1.0000 Uiso . . . . . .
C2 C 1.1711(7) 0.2375(3) 0.3219(3) 0.0573 1.0000 Uani . . . . . .
H21 H 1.1747 0.2766 0.3336 0.0684 1.0000 Uiso . . . . . .
H22 H 1.1068 0.2199 0.3354 0.0684 1.0000 Uiso . . . . . .
C3 C 0.8978(8) 0.3139(4) 0.3217(3) 0.0742 1.0000 Uani . . . . . .
H31 H 0.9583 0.2950 0.3442 0.0863 1.0000 Uiso . . . . . .
H32 H 0.8742 0.3435 0.3441 0.0863 1.0000 Uiso . . . . . .
C4 C 0.3448(5) 0.1574(2) 0.8180(2) 0.0321 1.0000 Uani . . . . . .
H41 H 0.3592 0.1270 0.8425 0.0368 1.0000 Uiso . . . . . .
H42 H 0.3226 0.1891 0.8387 0.0368 1.0000 Uiso . . . . . .
C5 C 0.2510(4) 0.1398(2) 0.7714(2) 0.0330 1.0000 Uani . . . . . .
H51 H 0.1805 0.1356 0.7857 0.0360 1.0000 Uiso . . . . . .
H52 H 0.2669 0.1040 0.7555 0.0360 1.0000 Uiso . . . . . .
C6 C 0.8379(9) 0.3927(4) 0.2437(3) 0.0777 1.0000 Uani . . . . . .
H61 H 0.7704 0.3718 0.2303 0.1065 1.0000 Uiso . . . . . .
H62 H 0.8311 0.4153 0.2759 0.1065 1.0000 Uiso . . . . . .
C7 C 0.1157(4) 0.2285(2) 0.7301(2) 0.0319 1.0000 Uani . . . . . .
H71 H 0.1307 0.2443 0.7677 0.0371 1.0000 Uiso . . . . . .
H72 H 0.1083 0.2597 0.7057 0.0371 1.0000 Uiso . . . . . .
C8 C 0.0034(4) 0.1955(3) 0.7225(2) 0.0385 1.0000 Uani . . . . . .
H81 H -0.0193 0.1855 0.6838 0.0566 1.0000 Uiso . . . . . .
H82 H -0.0523 0.2176 0.7353 0.0566 1.0000 Uiso . . . . . .
H83 H 0.0122 0.1621 0.7428 0.0566 1.0000 Uiso . . . . . .
C9 C 0.1772(4) 0.1465(2) 0.6571(2) 0.0292 1.0000 Uani . . . . . .
H91 H 0.2348 0.1220 0.6485 0.0332 1.0000 Uiso . . . . . .
H92 H 0.1142 0.1237 0.6656 0.0332 1.0000 Uiso . . . . . .
C10 C 0.1382(4) 0.1792(2) 0.6080(2) 0.0338 1.0000 Uani . . . . . .
H101 H 0.0843 0.2051 0.6169 0.0476 1.0000 Uiso . . . . . .
H102 H 0.1033 0.1540 0.5782 0.0476 1.0000 Uiso . . . . . .
H103 H 0.2019 0.1992 0.5972 0.0476 1.0000 Uiso . . . . . .
C11 C 0.5162(5) 0.1090(2) 0.7707(2) 0.0336 1.0000 Uani . . . . . .
H111 H 0.5201 0.0853 0.8021 0.0399 1.0000 Uiso . . . . . .
H112 H 0.4592 0.0924 0.7417 0.0399 1.0000 Uiso . . . . . .
C12 C 0.6282(5) 0.1100(3) 0.7509(3) 0.0455 1.0000 Uani . . . . . .
H121 H 0.6249 0.1324 0.7191 0.0648 1.0000 Uiso . . . . . .
H122 H 0.6462 0.0728 0.7416 0.0648 1.0000 Uiso . . . . . .
H123 H 0.6860 0.1260 0.7798 0.0648 1.0000 Uiso . . . . . .
C13 C 0.5766(5) 0.1964(2) 0.8501(2) 0.0376 1.0000 Uani . . . . . .
H131 H 0.6510 0.1967 0.8389 0.0433 1.0000 Uiso . . . . . .
H132 H 0.5645 0.2342 0.8622 0.0433 1.0000 Uiso . . . . . .
C14 C 0.5809(5) 0.1607(3) 0.8987(2) 0.0436 1.0000 Uani . . . . . .
H141 H 0.5093 0.1611 0.9119 0.0627 1.0000 Uiso . . . . . .
H142 H 0.6397 0.1755 0.9277 0.0627 1.0000 Uiso . . . . . .
H143 H 0.5961 0.1234 0.8885 0.0627 1.0000 Uiso . . . . . .
C15 C 0.8480(8) 0.4033(4) 0.4768(6) 0.0983 1.0000 Uani . . . . . .
H15 H 0.9016 0.3822 0.4632 0.1158 1.0000 Uiso . . . . . .
C16 C 0.5170(5) 0.3598(2) 0.7884(2) 0.0374 1.0000 Uani . . . . . .
H161 H 0.5036 0.3976 0.7998 0.0434 1.0000 Uiso . . . . . .
H162 H 0.5622 0.3426 0.8187 0.0434 1.0000 Uiso . . . . . .
C17 C 0.5774(5) 0.3605(2) 0.7394(3) 0.0383 1.0000 Uani . . . . . .
H171 H 0.6496 0.3806 0.7492 0.0429 1.0000 Uiso . . . . . .
H172 H 0.5327 0.3791 0.7096 0.0429 1.0000 Uiso . . . . . .
C18 C 0.8692(11) 0.4259(5) 0.2049(6) 0.1243 1.0000 Uani . . . . . .
H1181 H 0.9392 0.4450 0.2127 0.1386 1.0000 Uiso . . . . . .
H1182 H 0.8103 0.4573 0.1993 0.1386 1.0000 Uiso . . . . . .
H1183 H 0.8579 0.4075 0.1682 0.1386 1.0000 Uiso . . . . . .
C19 C 0.7245(4) 0.2723(2) 0.7608(2) 0.0311 1.0000 Uani . . . . . .
H1191 H 0.7093 0.2735 0.7985 0.0360 1.0000 Uiso . . . . . .
H1192 H 0.7402 0.2340 0.7516 0.0360 1.0000 Uiso . . . . . .
C20 C 0.8291(4) 0.3089(2) 0.7587(3) 0.0397 1.0000 Uani . . . . . .
H1203 H 0.8503 0.3045 0.7226 0.0577 1.0000 Uiso . . . . . .
H204 H 0.8893 0.2982 0.7860 0.0577 1.0000 Uiso . . . . . .
H205 H 0.8131 0.3471 0.7654 0.0577 1.0000 Uiso . . . . . .
C21 C 0.6432(4) 0.2984(2) 0.6505(2) 0.0325 1.0000 Uani . . . . . .
H214 H 0.5810 0.3117 0.6249 0.0380 1.0000 Uiso . . . . . .
H215 H 0.7055 0.3261 0.6546 0.0380 1.0000 Uiso . . . . . .
C22 C 0.6789(5) 0.2441(2) 0.6283(2) 0.0394 1.0000 Uani . . . . . .
H221 H 0.7440 0.2323 0.6526 0.0552 1.0000 Uiso . . . . . .
H222 H 0.6992 0.2493 0.5924 0.0552 1.0000 Uiso . . . . . .
H223 H 0.6185 0.2163 0.6257 0.0552 1.0000 Uiso . . . . . .
C23 C 0.2929(5) 0.3696(2) 0.7319(2) 0.0331 1.0000 Uani . . . . . .
H231 H 0.3089 0.3688 0.6943 0.0384 1.0000 Uiso . . . . . .
H232 H 0.2153 0.3556 0.7303 0.0384 1.0000 Uiso . . . . . .
C24 C 0.3017(5) 0.4285(2) 0.7529(3) 0.0434 1.0000 Uani . . . . . .
H241 H 0.2930 0.4298 0.7912 0.0630 1.0000 Uiso . . . . . .
H242 H 0.2440 0.4487 0.7321 0.0630 1.0000 Uiso . . . . . .
H243 H 0.3751 0.4448 0.7494 0.0630 1.0000 Uiso . . . . . .
C25 C 0.3276(6) 0.3195(3) 0.8341(2) 0.0438 1.0000 Uani . . . . . .
H251 H 0.2998 0.3562 0.8409 0.0515 1.0000 Uiso . . . . . .
H252 H 0.2626 0.2933 0.8289 0.0515 1.0000 Uiso . . . . . .
C31 C 1.0720(6) 0.3852(3) 0.2947(3) 0.0554 1.0000 Uani . . . . . .
H311 H 1.1338 0.3606 0.3055 0.0648 1.0000 Uiso . . . . . .
H312 H 1.0968 0.4096 0.2676 0.0648 1.0000 Uiso . . . . . .
C32 C 1.0581(6) 0.4212(3) 0.3454(3) 0.0536 1.0000 Uani . . . . . .
H321 H 0.9976 0.4459 0.3355 0.0755 1.0000 Uiso . . . . . .
H322 H 1.1270 0.4427 0.3585 0.0755 1.0000 Uiso . . . . . .
H323 H 1.0396 0.3975 0.3738 0.0755 1.0000 Uiso . . . . . .
C33 C 0.5750(4) 0.1105(2) 0.5379(2) 0.0340 1.0000 Uani . . . . . .
C34 C 0.6836(5) 0.1198(2) 0.5650(3) 0.0383 1.0000 Uani . . . . . .
C35 C 0.7718(5) 0.1330(2) 0.5392(3) 0.0442 1.0000 Uani . . . . . .
C36 C 0.7547(5) 0.1362(2) 0.4844(3) 0.0478 1.0000 Uani . . . . . .
C37 C 0.6490(5) 0.1277(2) 0.4553(3) 0.0423 1.0000 Uani . . . . . .
C38 C 0.5627(5) 0.1157(2) 0.4825(2) 0.0360 1.0000 Uani . . . . . .
C47 C 0.4941(4) 0.0240(2) 0.6244(2) 0.0325 1.0000 Uani . . . . . .
C48 C 0.4303(5) 0.0095(2) 0.6634(2) 0.0346 1.0000 Uani . . . . . .
C49 C 0.4558(5) -0.0306(2) 0.7002(3) 0.0414 1.0000 Uani . . . . . .
C50 C 0.5496(6) -0.0589(3) 0.6981(3) 0.0471 1.0000 Uani . . . . . .
C51 C 0.6161(5) -0.0469(2) 0.6600(3) 0.0451 1.0000 Uani . . . . . .
C52 C 0.5871(5) -0.0066(2) 0.6244(2) 0.0351 1.0000 Uani . . . . . .
C58 C 0.3065(4) 0.0824(2) 0.5338(2) 0.0277 1.0000 Uani . . . . . .
C59 C 0.2628(4) 0.1266(2) 0.5067(2) 0.0316 1.0000 Uani . . . . . .
C60 C 0.1629(5) 0.1240(2) 0.4716(2) 0.0333 1.0000 Uani . . . . . .
C61 C 0.1030(4) 0.0745(2) 0.4623(2) 0.0334 1.0000 Uani . . . . . .
C62 C 0.1437(4) 0.0290(2) 0.4874(2) 0.0318 1.0000 Uani . . . . . .
C63 C 0.2433(4) 0.0340(2) 0.5225(2) 0.0281 1.0000 Uani . . . . . .
C69 C 0.3140(4) 0.4147(2) 0.5814(2) 0.0274 1.0000 Uani . . . . . .
C70 C 0.4201(4) 0.4376(2) 0.5988(2) 0.0354 1.0000 Uani . . . . . .
C71 C 0.4435(5) 0.4879(3) 0.6247(3) 0.0466 1.0000 Uani . . . . . .
C72 C 0.3570(6) 0.5191(3) 0.6349(3) 0.0483 1.0000 Uani . . . . . .
C73 C 0.2500(5) 0.4988(2) 0.6190(3) 0.0414 1.0000 Uani . . . . . .
C74 C 0.2309(4) 0.4481(2) 0.5927(2) 0.0319 1.0000 Uani . . . . . .
C83 C 0.3754(4) 0.3269(2) 0.4869(2) 0.0301 1.0000 Uani . . . . . .
C84 C 0.3449(5) 0.3561(2) 0.4411(2) 0.0346 1.0000 Uani . . . . . .
C85 C 0.3913(5) 0.3508(2) 0.3947(2) 0.0375 1.0000 Uani . . . . . .
C86 C 0.4749(5) 0.3153(3) 0.3933(2) 0.0399 1.0000 Uani . . . . . .
C87 C 0.5091(5) 0.2854(2) 0.4381(2) 0.0376 1.0000 Uani . . . . . .
C88 C 0.4597(4) 0.2917(2) 0.4836(2) 0.0318 1.0000 Uani . . . . . .
C94 C 0.1336(4) 0.3122(2) 0.5320(2) 0.0293 1.0000 Uani . . . . . .
C95 C 0.0717(4) 0.3108(2) 0.5735(2) 0.0275 1.0000 Uani . . . . . .
C96 C -0.0373(4) 0.2926(2) 0.5681(2) 0.0299 1.0000 Uani . . . . . .
C97 C -0.0906(4) 0.2732(2) 0.5175(2) 0.0342 1.0000 Uani . . . . . .
C98 C -0.0329(5) 0.2728(2) 0.4747(2) 0.0355 1.0000 Uani . . . . . .
C99 C 0.0763(4) 0.2921(2) 0.4824(2) 0.0298 1.0000 Uani . . . . . .
C106 C 0.6922(6) 0.1998(3) 0.2134(3) 0.0541 1.0000 Uani . . . . . .
H104 H 0.6410 0.1937 0.2395 0.0624 1.0000 Uiso . . . . . .
H105 H 0.6643 0.2296 0.1900 0.0624 1.0000 Uiso . . . . . .
C107 C 0.6896(7) 0.1501(4) 0.1792(4) 0.0699 1.0000 Uani . . . . . .
H106 H 0.7463 0.1535 0.1555 0.1025 1.0000 Uiso . . . . . .
H107 H 0.6161 0.1442 0.1566 0.1025 1.0000 Uiso . . . . . .
H108 H 0.7040 0.1185 0.2018 0.1025 1.0000 Uiso . . . . . .
C108 C 0.8781(7) 0.1606(3) 0.2871(3) 0.0613 1.0000 Uani . . . . . .
H109 H 0.8898 0.1308 0.2610 0.0726 1.0000 Uiso . . . . . .
H1010 H 0.9514 0.1704 0.3100 0.0726 1.0000 Uiso . . . . . .
C109 C 0.7935(7) 0.2698(4) 0.3010(3) 0.0712 1.0000 Uani . . . . . .
H1011 H 0.7285 0.2898 0.2848 0.0840 1.0000 Uiso . . . . . .
H1012 H 0.7739 0.2500 0.3318 0.0840 1.0000 Uiso . . . . . .
C111 C 1.1814(5) 0.1655(3) 0.2287(2) 0.0425 1.0000 Uani . . . . . .
H113 H 1.1827 0.1653 0.1893 0.0489 1.0000 Uiso . . . . . .
H114 H 1.2588 0.1618 0.2465 0.0489 1.0000 Uiso . . . . . .
C112 C 1.1165(6) 0.1152(3) 0.2392(3) 0.0541 1.0000 Uani . . . . . .
H115 H 1.1126 0.1140 0.2780 0.0781 1.0000 Uiso . . . . . .
H116 H 1.1527 0.0826 0.2278 0.0781 1.0000 Uiso . . . . . .
H117 H 1.0411 0.1153 0.2188 0.0781 1.0000 Uiso . . . . . .
C113 C 1.2562(6) 0.2799(3) 0.2319(3) 0.0525 1.0000 Uani . . . . . .
H118 H 1.2563 0.3163 0.2507 0.0638 1.0000 Uiso . . . . . .
H119 H 1.3281 0.2637 0.2443 0.0638 1.0000 Uiso . . . . . .
C114 C 1.2397(6) 0.2861(3) 0.1690(3) 0.0559 1.0000 Uani . . . . . .
H1110 H 1.2467 0.2503 0.1504 0.0666 1.0000 Uiso . . . . . .
H1111 H 1.2960 0.3124 0.1594 0.0666 1.0000 Uiso . . . . . .
C115 C 0.6675(4) 0.0027(2) 0.02239(19) 0.0263 1.0000 Uani . . . . . .
C116 C 0.7566(4) 0.03949(19) 0.02119(19) 0.0250 1.0000 Uani . . . . . .
C117 C 0.8275(4) 0.06006(19) 0.0664(2) 0.0249 1.0000 Uani . . . . . .
C118 C 0.8011(4) 0.0417(2) 0.1146(2) 0.0305 1.0000 Uani . . . . . .
C119 C 0.7140(4) 0.0052(2) 0.1184(2) 0.0304 1.0000 Uani . . . . . .
C120 C 0.6470(4) -0.01464(19) 0.0718(2) 0.0274 1.0000 Uani . . . . . .
C126 C 1.0737(5) 0.1388(2) -0.0851(2) 0.0379 1.0000 Uani . . . . . .
C127 C 1.0058(6) 0.1788(3) -0.1057(2) 0.0462 1.0000 Uani . . . . . .
C128 C 0.9247(6) 0.1971(3) -0.0781(2) 0.0437 1.0000 Uani . . . . . .
C129 C 0.9143(5) 0.1748(2) -0.0291(2) 0.0334 1.0000 Uani . . . . . .
C130 C 0.9808(4) 0.1355(2) -0.00594(19) 0.0261 1.0000 Uani . . . . . .
C131 C 1.0599(4) 0.1179(2) -0.0362(2) 0.0280 1.0000 Uani . . . . . .
C137 C 0.3637(5) 0.2226(3) 0.0169(3) 0.0458 1.0000 Uani . . . . . .
C138 C 0.4316(6) 0.2680(2) 0.0349(3) 0.0479 1.0000 Uani . . . . . .
C139 C 0.5454(5) 0.2664(2) 0.0518(2) 0.0372 1.0000 Uani . . . . . .
C140 C 0.5846(4) 0.2147(2) 0.0512(2) 0.0317 1.0000 Uani . . . . . .
C141 C 0.5192(5) 0.1675(2) 0.0347(2) 0.0342 1.0000 Uani . . . . . .
C142 C 0.4078(5) 0.1727(2) 0.0163(2) 0.0358 1.0000 Uani . . . . . .
C148 C 1.3113(5) 0.0295(3) 0.1384(2) 0.0357 1.0000 Uani . . . . . .
C149 C 1.2156(5) -0.0035(2) 0.1321(2) 0.0325 1.0000 Uani . . . . . .
C150 C 1.1156(4) 0.0186(2) 0.11273(19) 0.0283 1.0000 Uani . . . . . .
C151 C 1.1050(4) 0.0726(2) 0.09843(18) 0.0253 1.0000 Uani . . . . . .
C152 C 1.2041(4) 0.1032(2) 0.10480(19) 0.0269 1.0000 Uani . . . . . .
C153 C 1.3063(4) 0.0836(2) 0.1249(2) 0.0325 1.0000 Uani . . . . . .
C161 C 0.7132(5) 0.3663(2) 0.0165(2) 0.0403 1.0000 Uani . . . . . .
C162 C 0.7762(9) 0.4142(3) 0.0261(3) 0.0709 1.0000 Uani . . . . . .
C163 C 0.8253(12) 0.4414(4) -0.0121(5) 0.1032 1.0000 Uani . . . . . .
C164 C 0.8084(9) 0.4192(4) -0.0647(4) 0.0788 1.0000 Uani . . . . . .
C165 C 0.7532(6) 0.3696(4) -0.0754(3) 0.0577 1.0000 Uani . . . . . .
C166 C 0.7073(5) 0.3445(3) -0.0358(2) 0.0435 1.0000 Uani . . . . . .
C167 C 0.5351(6) 0.3773(3) 0.1648(3) 0.0491 1.0000 Uani . . . . . .
C168 C 0.5628(5) 0.3879(2) 0.1147(3) 0.0412 1.0000 Uani . . . . . .
C169 C 0.5321(7) 0.4374(3) 0.0970(3) 0.0571 1.0000 Uani . . . . . .
C170 C 0.4794(8) 0.4749(3) 0.1258(4) 0.0749 1.0000 Uani . . . . . .
C171 C 0.4543(7) 0.4621(3) 0.1747(4) 0.0691 1.0000 Uani . . . . . .
C172 C 0.4800(6) 0.4127(4) 0.1951(3) 0.0623 1.0000 Uani . . . . . .
C179 C 0.9805(6) 0.3066(4) 0.0415(3) 0.0617 1.0000 Uani . . . . . .
H173 H 0.9168 0.2873 0.0532 0.0882 1.0000 Uiso . . . . . .
H174 H 0.9807 0.2975 0.0031 0.0882 1.0000 Uiso . . . . . .
H175 H 0.9743 0.3463 0.0467 0.0882 1.0000 Uiso . . . . . .
C180 C 1.2744(5) 0.2124(3) 0.3501(3) 0.0443 1.0000 Uani . . . . . .
H1184 H 1.2675 0.1726 0.3447 0.0631 1.0000 Uiso . . . . . .
H1185 H 1.2849 0.2224 0.3889 0.0631 1.0000 Uiso . . . . . .
H1186 H 1.3395 0.2265 0.3351 0.0631 1.0000 Uiso . . . . . .
C181 C 0.9356(6) 0.0270(4) 0.6617(3) 0.0582 1.0000 Uani . . . . . .
H181 H 0.9014 0.0252 0.6249 0.0670 1.0000 Uiso . . . . . .
C182 C 1.0413(6) 0.0090(3) 0.6755(3) 0.0465 1.0000 Uani . . . . . .
H182 H 1.0797 -0.0051 0.6481 0.0553 1.0000 Uiso . . . . . .
C183 C 1.0907(5) 0.0108(2) 0.7292(2) 0.0395 1.0000 Uani . . . . . .
H183 H 1.1632 -0.0021 0.7393 0.0456 1.0000 Uiso . . . . . .
C184 C 1.0343(5) 0.0326(2) 0.7681(2) 0.0416 1.0000 Uani . . . . . .
H184 H 1.0681 0.0346 0.8049 0.0487 1.0000 Uiso . . . . . .
C185 C 0.9288(6) 0.0506(3) 0.7541(3) 0.0462 1.0000 Uani . . . . . .
H185 H 0.8908 0.0656 0.7810 0.0543 1.0000 Uiso . . . . . .
C186 C 0.8799(6) 0.0477(3) 0.7004(3) 0.0583 1.0000 Uani . . . . . .
H186 H 0.8067 0.0598 0.6903 0.0652 1.0000 Uiso . . . . . .
C187 C 0.8787(6) 0.4224(3) 0.6507(3) 0.0493 1.0000 Uani . . . . . .
H187 H 0.8757 0.4070 0.6152 0.0582 1.0000 Uiso . . . . . .
C188 C 0.7869(6) 0.4462(3) 0.6652(3) 0.0497 1.0000 Uani . . . . . .
H188 H 0.7211 0.4471 0.6394 0.0579 1.0000 Uiso . . . . . .
C189 C 0.7902(6) 0.4685(3) 0.7168(3) 0.0500 1.0000 Uani . . . . . .
H189 H 0.7270 0.4852 0.7265 0.0584 1.0000 Uiso . . . . . .
C190 C 0.8867(7) 0.4668(3) 0.7543(3) 0.0549 1.0000 Uani . . . . . .
H190 H 0.8892 0.4821 0.7900 0.0647 1.0000 Uiso . . . . . .
C191 C 0.9792(6) 0.4430(3) 0.7389(3) 0.0528 1.0000 Uani . . . . . .
H191 H 1.0451 0.4412 0.7644 0.0606 1.0000 Uiso . . . . . .
C192 C 0.9745(6) 0.4215(3) 0.6874(3) 0.0515 1.0000 Uani . . . . . .
H192 H 1.0374 0.4055 0.6771 0.0584 1.0000 Uiso . . . . . .
C193 C 0.7405(8) 0.3861(3) 0.4682(5) 0.0790 1.0000 Uani . . . . . .
H193 H 0.7186 0.3524 0.4486 0.0916 1.0000 Uiso . . . . . .
C194 C 0.6619(6) 0.4158(3) 0.4869(3) 0.0558 1.0000 Uani . . . . . .
H194 H 0.5860 0.4032 0.4800 0.0655 1.0000 Uiso . . . . . .
C195 C 0.6913(7) 0.4646(3) 0.5151(3) 0.0574 1.0000 Uani . . . . . .
H195 H 0.6377 0.4861 0.5286 0.0667 1.0000 Uiso . . . . . .
C196 C 0.8038(9) 0.4818(4) 0.5239(3) 0.0765 1.0000 Uani . . . . . .
H196 H 0.8266 0.5156 0.5438 0.0895 1.0000 Uiso . . . . . .
C197 C 0.8795(7) 0.4505(5) 0.5049(5) 0.0973 1.0000 Uani . . . . . .
H197 H 0.9552 0.4627 0.5112 0.1154 1.0000 Uiso . . . . . .
C198 C 0.1631(9) 0.3466(5) 0.9439(4) 0.0892 1.0000 Uani . . . . . .
H198 H 0.1744 0.3164 0.9663 0.1030 1.0000 Uiso . . . . . .
C199 C 0.0724(9) 0.3448(5) 0.9013(5) 0.0926 1.0000 Uani . . . . . .
H199 H 0.0228 0.3136 0.8943 0.1119 1.0000 Uiso . . . . . .
C200 C 0.0572(9) 0.3897(4) 0.8695(4) 0.0786 1.0000 Uani . . . . . .
H200 H -0.0040 0.3894 0.8406 0.0921 1.0000 Uiso . . . . . .
C201 C 0.1314(9) 0.4341(4) 0.8803(4) 0.0787 1.0000 Uani . . . . . .
H201 H 0.1210 0.4652 0.8581 0.0911 1.0000 Uiso . . . . . .
C202 C 0.2183(11) 0.4348(5) 0.9219(4) 0.0962 1.0000 Uani . . . . . .
H202 H 0.2694 0.4661 0.9289 0.1154 1.0000 Uiso . . . . . .
C203 C 0.2347(11) 0.3921(5) 0.9523(4) 0.0898 1.0000 Uani . . . . . .
H203 H 0.2963 0.3927 0.9812 0.1033 1.0000 Uiso . . . . . .
C207 C 1.1931(8) 0.4083(3) 0.1071(4) 0.0707 1.0000 Uani . . . . . .
H206 H 1.2650 0.3907 0.1115 0.1036 1.0000 Uiso . . . . . .
H207 H 1.2070 0.4478 0.1144 0.1036 1.0000 Uiso . . . . . .
H208 H 1.1547 0.4011 0.0702 0.1036 1.0000 Uiso . . . . . .
C208 C 1.1213(7) 0.3845(3) 0.1479(4) 0.0618 1.0000 Uani . . . . . .
H209 H 1.0477 0.4006 0.1412 0.0718 1.0000 Uiso . . . . . .
H2010 H 1.1566 0.3970 0.1851 0.0718 1.0000 Uiso . . . . . .
N1 N 0.4439(3) 0.17868(16) 0.66403(16) 0.0244 1.0000 Uani . . . . . .
N2 N 0.4528(4) 0.14505(17) 0.63246(17) 0.0288 1.0000 Uani . . . . . .
N3 N 0.3716(3) 0.27670(16) 0.64879(15) 0.0235 1.0000 Uani . . . . . .
N4 N 0.3530(3) 0.29812(17) 0.60823(17) 0.0280 1.0000 Uani . . . . . .
N5 N 0.9569(3) 0.20278(17) 0.14564(17) 0.0267 1.0000 Uani . . . . . .
N6 N 0.9568(3) 0.16745(16) 0.11428(17) 0.0270 1.0000 Uani . . . . . .
N7 N 0.8365(4) 0.29455(18) 0.15190(17) 0.0307 1.0000 Uani . . . . . .
N8 N 0.7603(4) 0.3120(2) 0.12586(19) 0.0361 1.0000 Uani . . . . . .
F3 F 0.4523(7) 0.5237(2) 0.1053(3) 0.1236 1.0000 Uani . . . . . .
F42 F 0.7032(3) 0.11616(15) 0.61944(15) 0.0463 1.0000 Uani . . . . . .
F43 F 0.8748(3) 0.14205(17) 0.5679(2) 0.0613 1.0000 Uani . . . . . .
F44 F 0.4609(3) 0.10839(15) 0.45185(14) 0.0429 1.0000 Uani . . . . . .
F45 F 0.6314(4) 0.13126(17) 0.40120(17) 0.0579 1.0000 Uani . . . . . .
F46 F 0.8407(3) 0.14807(17) 0.4587(2) 0.0631 1.0000 Uani . . . . . .
F53 F 0.3362(3) 0.03598(13) 0.66664(14) 0.0399 1.0000 Uani . . . . . .
F54 F 0.3910(4) -0.04191(16) 0.73739(16) 0.0555 1.0000 Uani . . . . . .
F55 F 0.6546(3) 0.00262(14) 0.58734(16) 0.0453 1.0000 Uani . . . . . .
F56 F 0.7073(3) -0.07514(17) 0.65741(19) 0.0613 1.0000 Uani . . . . . .
F57 F 0.5771(4) -0.09846(17) 0.73299(19) 0.0670 1.0000 Uani . . . . . .
F64 F 0.3189(3) 0.17570(13) 0.51452(14) 0.0404 1.0000 Uani . . . . . .
F65 F 0.1229(3) 0.16869(14) 0.44728(15) 0.0483 1.0000 Uani . . . . . .
F66 F 0.2786(3) -0.01219(12) 0.54647(15) 0.0401 1.0000 Uani . . . . . .
F67 F 0.0879(3) -0.01977(13) 0.47721(15) 0.0415 1.0000 Uani . . . . . .
F68 F 0.0063(3) 0.07132(15) 0.42875(14) 0.0468 1.0000 Uani . . . . . .
F78 F 0.5077(3) 0.40799(14) 0.59054(17) 0.0467 1.0000 Uani . . . . . .
F79 F 0.5488(3) 0.50763(17) 0.6397(2) 0.0789 1.0000 Uani . . . . . .
F80 F 0.1232(3) 0.43178(14) 0.57689(16) 0.0451 1.0000 Uani . . . . . .
F81 F 0.1660(3) 0.52853(16) 0.63004(19) 0.0586 1.0000 Uani . . . . . .
F82 F 0.3776(4) 0.56857(17) 0.6595(2) 0.0766 1.0000 Uani . . . . . .
F89 F 0.2626(3) 0.39167(15) 0.44121(14) 0.0443 1.0000 Uani . . . . . .
F90 F 0.3547(3) 0.37905(16) 0.35056(13) 0.0484 1.0000 Uani . . . . . .
F91 F 0.4969(3) 0.26132(13) 0.52591(13) 0.0397 1.0000 Uani . . . . . .
F92 F 0.5911(3) 0.25022(16) 0.43650(16) 0.0513 1.0000 Uani . . . . . .
F93 F 0.5223(4) 0.30874(17) 0.34877(15) 0.0554 1.0000 Uani . . . . . .
F100 F 0.1213(2) 0.32801(13) 0.62406(11) 0.0333 1.0000 Uani . . . . . .
F101 F -0.0921(3) 0.29266(14) 0.61060(13) 0.0403 1.0000 Uani . . . . . .
F102 F 0.1271(3) 0.29060(14) 0.43782(12) 0.0403 1.0000 Uani . . . . . .
F103 F -0.0854(3) 0.25429(17) 0.42547(14) 0.0515 1.0000 Uani . . . . . .
F104 F -0.1973(3) 0.25615(15) 0.51080(14) 0.0429 1.0000 Uani . . . . . .
F121 F 0.6031(2) -0.01635(13) -0.02344(12) 0.0355 1.0000 Uani . . . . . .
F122 F 0.7721(3) 0.05567(13) -0.02864(11) 0.0346 1.0000 Uani . . . . . .
F123 F 0.6935(3) -0.01211(15) 0.16661(13) 0.0445 1.0000 Uani . . . . . .
F124 F 0.5636(3) -0.05113(13) 0.07458(13) 0.0369 1.0000 Uani . . . . . .
F125 F 0.8660(3) 0.05963(14) 0.16166(12) 0.0404 1.0000 Uani . . . . . .
F132 F 1.1515(3) 0.12054(18) -0.11280(15) 0.0545 1.0000 Uani . . . . . .
F133 F 1.0185(5) 0.2003(2) -0.15336(16) 0.0731 1.0000 Uani . . . . . .
F134 F 0.8330(3) 0.19326(15) -0.00332(14) 0.0452 1.0000 Uani . . . . . .
F135 F 1.1267(3) 0.07789(14) -0.01847(12) 0.0370 1.0000 Uani . . . . . .
F136 F 0.8566(4) 0.23572(18) -0.09883(16) 0.0644 1.0000 Uani . . . . . .
F143 F 0.2539(3) 0.22705(17) -0.0006(2) 0.0676 1.0000 Uani . . . . . .
F144 F 0.3832(4) 0.31700(16) 0.0345(2) 0.0786 1.0000 Uani . . . . . .
F145 F 0.5614(3) 0.11873(14) 0.03510(19) 0.0576 1.0000 Uani . . . . . .
F146 F 0.3427(3) 0.12834(14) -0.00057(17) 0.0496 1.0000 Uani . . . . . .
F147 F 0.6936(3) 0.20787(15) 0.06813(16) 0.0480 1.0000 Uani . . . . . .
F154 F 1.4095(3) 0.00894(17) 0.15713(15) 0.0521 1.0000 Uani . . . . . .
F155 F 1.2216(3) -0.05619(14) 0.14361(13) 0.0442 1.0000 Uani . . . . . .
F156 F 1.2038(2) 0.15621(12) 0.09065(13) 0.0331 1.0000 Uani . . . . . .
F157 F 1.3996(3) 0.11611(16) 0.13042(15) 0.0466 1.0000 Uani . . . . . .
F158 F 1.0248(3) -0.01569(12) 0.10700(13) 0.0351 1.0000 Uani . . . . . .
F162 F 0.7924(6) 0.4371(2) 0.0770(2) 0.1204 1.0000 Uani . . . . . .
F163 F 0.8812(10) 0.4890(3) -0.0005(4) 0.1855 1.0000 Uani . . . . . .
F164 F 0.8511(7) 0.4455(3) -0.1033(3) 0.1185 1.0000 Uani . . . . . .
F165 F 0.7464(4) 0.3466(3) -0.12518(17) 0.0888 1.0000 Uani . . . . . .
F166 F 0.6527(4) 0.2958(2) -0.04924(19) 0.0788 1.0000 Uani . . . . . .
F173 F 0.5602(4) 0.3286(2) 0.18679(18) 0.0691 1.0000 Uani . . . . . .
F174 F 0.5513(6) 0.4522(2) 0.0474(2) 0.0907 1.0000 Uani . . . . . .
F175 F 0.4020(5) 0.4974(2) 0.2025(3) 0.1076 1.0000 Uani . . . . . .
F176 F 0.4535(5) 0.3991(3) 0.2430(2) 0.0916 1.0000 Uani . . . . . .
Al1 Al 0.45601(12) 0.08802(6) 0.57920(6) 0.0281 1.0000 Uani . . . . . .
Al2 Al 0.29242(12) 0.33859(6) 0.54889(6) 0.0274 1.0000 Uani . . . . . .
Al3 Al 0.96459(11) 0.10637(6) 0.06622(5) 0.0228 1.0000 Uani . . . . . .
Al4 Al 0.64223(14) 0.33341(7) 0.07505(7) 0.0344 1.0000 Uani . . . . . .
P1 P 0.38383(11) 0.32093(5) 0.77010(5) 0.0276 1.0000 Uani . . . . . .
P2 P 0.59809(10) 0.28989(5) 0.71630(5) 0.0262 1.0000 Uani . . . . . .
P3 P 0.47241(10) 0.17666(5) 0.79084(5) 0.0255 1.0000 Uani . . . . . .
P4 P 0.23528(10) 0.18998(5) 0.71723(5) 0.0248 1.0000 Uani . . . . . .
P5 P 0.95513(16) 0.34407(7) 0.26220(6) 0.0476 1.0000 Uani . . . . . .
P6 P 0.83003(12) 0.22074(7) 0.24984(6) 0.0377 1.0000 Uani . . . . . .
P7 P 1.13931(14) 0.23425(7) 0.24920(7) 0.0477 1.0000 Uani . . . . . .
P8 P 1.09908(11) 0.31062(5) 0.14700(6) 0.0322 1.0000 Uani . . . . . .
W1 W 0.417294(17) 0.237556(8) 0.712016(8) 0.0206 1.0000 Uani . . . . . .
W2 W 0.959737(18) 0.264949(9) 0.195248(9) 0.0254 1.0000 Uani . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.17781(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . H11 . 0.977 no
C1 . H12 . 0.980 no
C1 . H13 . 0.980 no
C1 . C25 . 1.474(11) yes
C209 . H1201 . 0.993 no
C209 . H1202 . 0.993 no
C209 . C179 . 1.449(11) yes
C209 . P8 . 1.876(7) yes
C210 . H211 . 0.991 no
C210 . H212 . 0.968 no
C210 . H213 . 0.986 no
C210 . C108 . 1.550(12) yes
C2 . H21 . 0.987 no
C2 . H22 . 0.990 no
C2 . C180 . 1.514(9) yes
C2 . P7 . 1.799(7) yes
C3 . H31 . 0.997 no
C3 . H32 . 0.981 no
C3 . C109 . 1.638(12) yes
C3 . P5 . 1.903(9) yes
C4 . H41 . 0.985 no
C4 . H42 . 0.989 no
C4 . C5 . 1.536(7) yes
C4 . P3 . 1.845(5) yes
C5 . H51 . 0.985 no
C5 . H52 . 0.990 no
C5 . P4 . 1.856(5) yes
C6 . H61 . 0.958 no
C6 . H62 . 0.978 no
C6 . C18 . 1.378(17) yes
C6 . P5 . 1.913(11) yes
C7 . H71 . 0.991 no
C7 . H72 . 0.994 no
C7 . C8 . 1.541(7) yes
C7 . P4 . 1.837(5) yes
C8 . H81 . 0.984 no
C8 . H82 . 0.972 no
C8 . H83 . 0.979 no
C9 . H91 . 0.989 no
C9 . H92 . 0.986 no
C9 . C10 . 1.517(7) yes
C9 . P4 . 1.839(5) yes
C10 . H101 . 0.977 no
C10 . H102 . 0.982 no
C10 . H103 . 0.979 no
C11 . H111 . 0.990 no
C11 . H112 . 0.987 no
C11 . C12 . 1.526(8) yes
C11 . P3 . 1.839(5) yes
C12 . H121 . 0.979 no
C12 . H122 . 0.976 no
C12 . H123 . 0.985 no
C13 . H131 . 0.992 no
C13 . H132 . 0.987 no
C13 . C14 . 1.520(8) yes
C13 . P3 . 1.832(5) yes
C14 . H141 . 0.982 no
C14 . H142 . 0.983 no
C14 . H143 . 0.974 no
C15 . H15 . 0.949 no
C15 . C193 . 1.343(13) yes
C15 . C197 . 1.338(17) yes
C16 . H161 . 0.987 no
C16 . H162 . 0.986 no
C16 . C17 . 1.528(9) yes
C16 . P1 . 1.832(6) yes
C17 . H171 . 0.981 no
C17 . H172 . 0.990 no
C17 . P2 . 1.844(6) yes
C18 . H1181 . 0.944 no
C18 . H1182 . 1.072 no
C18 . H1183 . 0.994 no
C19 . H1191 . 0.992 no
C19 . H1192 . 0.990 no
C19 . C20 . 1.536(7) yes
C19 . P2 . 1.834(5) yes
C20 . H1203 . 0.982 no
C20 . H204 . 0.975 no
C20 . H205 . 0.978 no
C21 . H214 . 0.990 no
C21 . H215 . 0.987 no
C21 . C22 . 1.530(8) yes
C21 . P2 . 1.834(5) yes
C22 . H221 . 0.984 no
C22 . H222 . 0.981 no
C22 . H223 . 0.973 no
C23 . H231 . 0.991 no
C23 . H232 . 0.988 no
C23 . C24 . 1.511(8) yes
C23 . P1 . 1.852(5) yes
C24 . H241 . 0.980 no
C24 . H242 . 0.974 no
C24 . H243 . 0.982 no
C25 . H251 . 0.994 no
C25 . H252 . 0.988 no
C25 . P1 . 1.841(6) yes
C31 . H311 . 0.996 no
C31 . H312 . 0.994 no
C31 . C32 . 1.556(9) yes
C31 . P5 . 1.777(7) yes
C32 . H321 . 0.981 no
C32 . H322 . 0.977 no
C32 . H323 . 0.981 no
C33 . C34 . 1.396(8) yes
C33 . C38 . 1.383(8) yes
C33 . Al1 . 1.982(6) yes
C34 . C35 . 1.374(8) yes
C34 . F42 . 1.354(7) yes
C35 . C36 . 1.362(10) yes
C35 . F43 . 1.352(7) yes
C36 . C37 . 1.382(10) yes
C36 . F46 . 1.342(7) yes
C37 . C38 . 1.370(8) yes
C37 . F45 . 1.345(8) yes
C38 . F44 . 1.355(7) yes
C47 . C48 . 1.389(8) yes
C47 . C52 . 1.388(7) yes
C47 . Al1 . 1.994(6) yes
C48 . C49 . 1.384(8) yes
C48 . F53 . 1.355(6) yes
C49 . C50 . 1.372(9) yes
C49 . F54 . 1.342(7) yes
C50 . C51 . 1.378(10) yes
C50 . F57 . 1.346(7) yes
C51 . C52 . 1.375(9) yes
C51 . F56 . 1.345(7) yes
C52 . F55 . 1.353(7) yes
C58 . C59 . 1.380(7) yes
C58 . C63 . 1.380(7) yes
C58 . Al1 . 1.990(5) yes
C59 . C60 . 1.385(8) yes
C59 . F64 . 1.350(6) yes
C60 . C61 . 1.380(8) yes
C60 . F65 . 1.344(6) yes
C61 . C62 . 1.373(8) yes
C61 . F68 . 1.336(6) yes
C62 . C63 . 1.382(7) yes
C62 . F67 . 1.342(6) yes
C63 . F66 . 1.354(6) yes
C69 . C70 . 1.387(7) yes
C69 . C74 . 1.388(7) yes
C69 . Al2 . 1.994(5) yes
C70 . C71 . 1.366(8) yes
C70 . F78 . 1.356(6) yes
C71 . C72 . 1.382(9) yes
C71 . F79 . 1.346(7) yes
C72 . C73 . 1.370(9) yes
C72 . F82 . 1.333(7) yes
C73 . C74 . 1.376(8) yes
C73 . F81 . 1.342(7) yes
C74 . F80 . 1.351(6) yes
C83 . C84 . 1.384(7) yes
C83 . C88 . 1.383(8) yes
C83 . Al2 . 2.002(5) yes
C84 . C85 . 1.375(8) yes
C84 . F89 . 1.360(7) yes
C85 . C86 . 1.372(9) yes
C85 . F90 . 1.352(6) yes
C86 . C87 . 1.382(9) yes
C86 . F93 . 1.343(6) yes
C87 . C88 . 1.378(8) yes
C87 . F92 . 1.353(7) yes
C88 . F91 . 1.349(6) yes
C94 . C95 . 1.379(7) yes
C94 . C99 . 1.388(7) yes
C94 . Al2 . 1.992(5) yes
C95 . C96 . 1.370(7) yes
C95 . F100 . 1.359(5) yes
C96 . C97 . 1.388(7) yes
C96 . F101 . 1.344(6) yes
C97 . C98 . 1.373(8) yes
C97 . F104 . 1.333(6) yes
C98 . C99 . 1.376(7) yes
C98 . F103 . 1.349(6) yes
C99 . F102 . 1.361(6) yes
C106 . H104 . 0.984 no
C106 . H105 . 0.989 no
C106 . C107 . 1.458(12) yes
C106 . P6 . 1.826(7) yes
C107 . H106 . 0.982 no
C107 . H107 . 0.985 no
C107 . H108 . 0.981 no
C108 . H109 . 0.990 no
C108 . H1010 . 0.999 no
C108 . P6 . 1.840(8) yes
C109 . H1011 . 0.992 no
C109 . H1012 . 0.982 no
C109 . P6 . 1.844(8) yes
C111 . H113 . 0.991 no
C111 . H114 . 0.990 no
C111 . C112 . 1.488(10) yes
C111 . P7 . 1.859(6) yes
C112 . H115 . 0.980 no
C112 . H116 . 0.983 no
C112 . H117 . 0.982 no
C113 . H118 . 0.992 no
C113 . H119 . 0.989 no
C113 . C114 . 1.570(11) yes
C113 . P7 . 1.887(7) yes
C114 . H1110 . 0.993 no
C114 . H1111 . 0.985 no
C114 . P8 . 1.852(8) yes
C115 . C116 . 1.386(7) yes
C115 . C120 . 1.379(7) yes
C115 . F121 . 1.341(5) yes
C116 . C117 . 1.377(7) yes
C116 . F122 . 1.362(5) yes
C117 . C118 . 1.384(7) yes
C117 . Al3 . 1.980(5) yes
C118 . C119 . 1.376(7) yes
C118 . F125 . 1.360(6) yes
C119 . C120 . 1.374(7) yes
C119 . F123 . 1.351(6) yes
C120 . F124 . 1.336(5) yes
C126 . C127 . 1.373(9) yes
C126 . C131 . 1.375(7) yes
C126 . F132 . 1.345(7) yes
C127 . C128 . 1.375(10) yes
C127 . F133 . 1.349(6) yes
C128 . C129 . 1.384(8) yes
C128 . F136 . 1.351(7) yes
C129 . C130 . 1.372(7) yes
C129 . F134 . 1.353(6) yes
C130 . C131 . 1.392(7) yes
C130 . Al3 . 2.002(5) yes
C131 . F135 . 1.345(6) yes
C137 . C138 . 1.374(8) yes
C137 . C142 . 1.356(8) yes
C137 . F143 . 1.354(7) yes
C138 . C139 . 1.391(8) yes
C138 . F144 . 1.360(7) yes
C139 . C140 . 1.373(8) yes
C139 . Al4 . 1.992(6) yes
C140 . C141 . 1.386(7) yes
C140 . F147 . 1.351(6) yes
C141 . C142 . 1.378(8) yes
C141 . F145 . 1.320(6) yes
C142 . F146 . 1.333(6) yes
C148 . C149 . 1.375(8) yes
C148 . C153 . 1.378(8) yes
C148 . F154 . 1.343(6) yes
C149 . C150 . 1.382(7) yes
C149 . F155 . 1.335(6) yes
C150 . C151 . 1.386(7) yes
C150 . F158 . 1.347(6) yes
C151 . C152 . 1.379(7) yes
C151 . Al3 . 2.004(5) yes
C152 . C153 . 1.385(7) yes
C152 . F156 . 1.356(6) yes
C153 . F157 . 1.347(6) yes
C161 . C162 . 1.37(1) yes
C161 . C166 . 1.386(8) yes
C161 . Al4 . 1.994(7) yes
C162 . C163 . 1.381(12) yes
C162 . F162 . 1.357(8) yes
C163 . C164 . 1.388(14) yes
C163 . F163 . 1.324(11) yes
C164 . C165 . 1.357(13) yes
C164 . F164 . 1.341(10) yes
C165 . C166 . 1.366(11) yes
C165 . F165 . 1.338(8) yes
C166 . F166 . 1.344(8) yes
C167 . C168 . 1.381(10) yes
C167 . C172 . 1.395(10) yes
C167 . F173 . 1.358(9) yes
C168 . C169 . 1.354(9) yes
C168 . Al4 . 2.007(6) yes
C169 . C170 . 1.388(10) yes
C169 . F174 . 1.357(9) yes
C170 . C171 . 1.352(13) yes
C170 . F3 . 1.351(10) yes
C171 . C172 . 1.359(13) yes
C171 . F175 . 1.335(8) yes
C172 . F176 . 1.340(10) yes
C179 . H173 . 0.981 no
C179 . H174 . 0.980 no
C179 . H175 . 0.983 no
C180 . H1184 . 0.976 no
C180 . H1185 . 0.980 no
C180 . H1186 . 0.986 no
C181 . H181 . 0.948 no
C181 . C182 . 1.378(10) yes
C181 . C186 . 1.365(11) yes
C182 . H182 . 0.953 no
C182 . C183 . 1.384(8) yes
C183 . H183 . 0.952 no
C183 . C184 . 1.384(9) yes
C184 . H184 . 0.948 no
C184 . C185 . 1.377(9) yes
C185 . H185 . 0.948 no
C185 . C186 . 1.383(10) yes
C186 . H186 . 0.952 no
C187 . H187 . 0.947 no
C187 . C188 . 1.379(10) yes
C187 . C192 . 1.370(10) yes
C188 . H188 . 0.951 no
C188 . C189 . 1.377(10) yes
C189 . H189 . 0.950 no
C189 . C190 . 1.390(11) yes
C190 . H190 . 0.953 no
C190 . C191 . 1.395(11) yes
C191 . H191 . 0.949 no
C191 . C192 . 1.368(10) yes
C192 . H192 . 0.945 no
C193 . H193 . 0.951 no
C193 . C194 . 1.360(11) yes
C194 . H194 . 0.951 no
C194 . C195 . 1.368(11) yes
C195 . H195 . 0.952 no
C195 . C196 . 1.400(12) yes
C196 . H196 . 0.957 no
C196 . C197 . 1.357(16) yes
C197 . H197 . 0.946 no
C198 . H198 . 0.946 no
C198 . C199 . 1.411(16) yes
C198 . C203 . 1.374(17) yes
C199 . H199 . 0.946 no
C199 . C200 . 1.384(13) yes
C200 . H200 . 0.955 no
C200 . C201 . 1.374(14) yes
C201 . H201 . 0.958 no
C201 . C202 . 1.364(13) yes
C202 . H202 . 0.960 no
C202 . C203 . 1.320(15) yes
C203 . H203 . 0.957 no
C207 . H206 . 0.988 no
C207 . H207 . 0.981 no
C207 . H208 . 0.976 no
C207 . C208 . 1.559(11) yes
C208 . H209 . 0.990 no
C208 . H2010 . 0.995 no
C208 . P8 . 1.814(8) yes
N1 . N2 . 1.141(6) yes
N1 . W1 . 1.914(4) yes
N2 . Al1 . 1.902(4) yes
N3 . N4 . 1.155(6) yes
N3 . W1 . 1.902(4) yes
N4 . Al2 . 1.888(4) yes
N5 . N6 . 1.147(6) yes
N5 . W2 . 1.925(4) yes
N6 . Al3 . 1.900(4) yes
N7 . N8 . 1.157(6) yes
N7 . W2 . 1.899(5) yes
N8 . Al4 . 1.874(5) yes
P1 . W1 . 2.5480(12) yes
P2 . W1 . 2.4882(12) yes
P3 . W1 . 2.5411(12) yes
P4 . W1 . 2.4872(12) yes
P5 . W2 . 2.5236(15) yes
P6 . W2 . 2.4876(14) yes
P7 . W2 . 2.5469(17) yes
P8 . W2 . 2.4866(14) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H11 . C1 . H12 . 109.8 no
H11 . C1 . H13 . 109.7 no
H12 . C1 . H13 . 109.5 no
H11 . C1 . C25 . 109.2 no
H12 . C1 . C25 . 109.4 no
H13 . C1 . C25 . 109.3 no
H1201 . C209 . H1202 . 107.2 no
H1201 . C209 . C179 . 109.3 no
H1202 . C209 . C179 . 109.2 no
H1201 . C209 . P8 . 108.2 no
H1202 . C209 . P8 . 108.3 no
C179 . C209 . P8 . 114.3(5) yes
H211 . C210 . H212 . 109.5 no
H211 . C210 . H213 . 108.1 no
H212 . C210 . H213 . 109.9 no
H211 . C210 . C108 . 109.3 no
H212 . C210 . C108 . 110.7 no
H213 . C210 . C108 . 109.3 no
H21 . C2 . H22 . 107.1 no
H21 . C2 . C180 . 107.9 no
H22 . C2 . C180 . 107.3 no
H21 . C2 . P7 . 106.9 no
H22 . C2 . P7 . 106.9 no
C180 . C2 . P7 . 120.2(5) yes
H31 . C3 . H32 . 108.2 no
H31 . C3 . C109 . 109.3 no
H32 . C3 . C109 . 110.1 no
H31 . C3 . P5 . 108.6 no
H32 . C3 . P5 . 109.4 no
C109 . C3 . P5 . 111.2(5) yes
H41 . C4 . H42 . 108.6 no
H41 . C4 . C5 . 109.7 no
H42 . C4 . C5 . 109.6 no
H41 . C4 . P3 . 109.5 no
H42 . C4 . P3 . 109.4 no
C5 . C4 . P3 . 110.0(4) yes
C4 . C5 . H51 . 109.3 no
C4 . C5 . H52 . 109.1 no
H51 . C5 . H52 . 108.3 no
C4 . C5 . P4 . 112.4(3) yes
H51 . C5 . P4 . 109.0 no
H52 . C5 . P4 . 108.7 no
H61 . C6 . H62 . 111.5 no
H61 . C6 . C18 . 111.4 no
H62 . C6 . C18 . 109.0 no
H61 . C6 . P5 . 109.4 no
H62 . C6 . P5 . 108.4 no
C18 . C6 . P5 . 107.0(10) yes
H71 . C7 . H72 . 107.1 no
H71 . C7 . C8 . 108.1 no
H72 . C7 . C8 . 108.2 no
H71 . C7 . P4 . 108.8 no
H72 . C7 . P4 . 108.6 no
C8 . C7 . P4 . 115.7(4) yes
C7 . C8 . H81 . 108.8 no
C7 . C8 . H82 . 109.8 no
H81 . C8 . H82 . 109.8 no
C7 . C8 . H83 . 108.9 no
H81 . C8 . H83 . 109.2 no
H82 . C8 . H83 . 110.2 no
H91 . C9 . H92 . 108.2 no
H91 . C9 . C10 . 109.0 no
H92 . C9 . C10 . 109.1 no
H91 . C9 . P4 . 108.7 no
H92 . C9 . P4 . 108.9 no
C10 . C9 . P4 . 112.9(4) yes
C9 . C10 . H101 . 109.5 no
C9 . C10 . H102 . 109.0 no
H101 . C10 . H102 . 109.5 no
C9 . C10 . H103 . 109.5 no
H101 . C10 . H103 . 109.8 no
H102 . C10 . H103 . 109.4 no
H111 . C11 . H112 . 107.8 no
H111 . C11 . C12 . 108.6 no
H112 . C11 . C12 . 108.5 no
H111 . C11 . P3 . 108.6 no
H112 . C11 . P3 . 108.7 no
C12 . C11 . P3 . 114.4(4) yes
C11 . C12 . H121 . 109.5 no
C11 . C12 . H122 . 109.6 no
H121 . C12 . H122 . 109.9 no
C11 . C12 . H123 . 109.3 no
H121 . C12 . H123 . 109.2 no
H122 . C12 . H123 . 109.3 no
H131 . C13 . H132 . 107.3 no
H131 . C13 . C14 . 107.2 no
H132 . C13 . C14 . 107.9 no
H131 . C13 . P3 . 108.3 no
H132 . C13 . P3 . 108.6 no
C14 . C13 . P3 . 117.1(4) yes
C13 . C14 . H141 . 109.1 no
C13 . C14 . H142 . 109.3 no
H141 . C14 . H142 . 109.0 no
C13 . C14 . H143 . 109.8 no
H141 . C14 . H143 . 109.8 no
H142 . C14 . H143 . 109.7 no
H15 . C15 . C193 . 120.4 no
H15 . C15 . C197 . 119.9 no
C193 . C15 . C197 . 119.7(9) yes
H161 . C16 . H162 . 108.8 no
H161 . C16 . C17 . 109.8 no
H162 . C16 . C17 . 110.2 no
H161 . C16 . P1 . 109.3 no
H162 . C16 . P1 . 109.4 no
C17 . C16 . P1 . 109.3(4) yes
C16 . C17 . H171 . 109.7 no
C16 . C17 . H172 . 109.7 no
H171 . C17 . H172 . 108.8 no
C16 . C17 . P2 . 110.0(4) yes
H171 . C17 . P2 . 109.6 no
H172 . C17 . P2 . 109.1 no
C6 . C18 . H1181 . 117.8 no
C6 . C18 . H1182 . 106.8 no
H1181 . C18 . H1182 . 104.9 no
C6 . C18 . H1183 . 112.8 no
H1181 . C18 . H1183 . 111.3 no
H1182 . C18 . H1183 . 101.5 no
H1191 . C19 . H1192 . 107.2 no
H1191 . C19 . C20 . 108.3 no
H1192 . C19 . C20 . 108.6 no
H1191 . C19 . P2 . 108.1 no
H1192 . C19 . P2 . 108.2 no
C20 . C19 . P2 . 116.1(4) yes
C19 . C20 . H1203 . 109.0 no
C19 . C20 . H204 . 109.5 no
H1203 . C20 . H204 . 109.7 no
C19 . C20 . H205 . 109.3 no
H1203 . C20 . H205 . 109.4 no
H204 . C20 . H205 . 110.0 no
H214 . C21 . H215 . 108.3 no
H214 . C21 . C22 . 109.4 no
H215 . C21 . C22 . 110.0 no
H214 . C21 . P2 . 109.0 no
H215 . C21 . P2 . 109.2 no
C22 . C21 . P2 . 110.8(4) yes
C21 . C22 . H221 . 109.2 no
C21 . C22 . H222 . 109.1 no
H221 . C22 . H222 . 109.0 no
C21 . C22 . H223 . 109.9 no
H221 . C22 . H223 . 109.7 no
H222 . C22 . H223 . 109.9 no
H231 . C23 . H232 . 107.3 no
H231 . C23 . C24 . 108.1 no
H232 . C23 . C24 . 108.2 no
H231 . C23 . P1 . 107.6 no
H232 . C23 . P1 . 107.7 no
C24 . C23 . P1 . 117.5(4) yes
C23 . C24 . H241 . 109.2 no
C23 . C24 . H242 . 109.4 no
H241 . C24 . H242 . 110.0 no
C23 . C24 . H243 . 109.2 no
H241 . C24 . H243 . 109.3 no
H242 . C24 . H243 . 109.8 no
C1 . C25 . H251 . 107.0 no
C1 . C25 . H252 . 107.3 no
H251 . C25 . H252 . 106.8 no
C1 . C25 . P1 . 119.4(6) yes
H251 . C25 . P1 . 107.7 no
H252 . C25 . P1 . 108.0 no
H311 . C31 . H312 . 106.5 no
H311 . C31 . C32 . 107.8 no
H312 . C31 . C32 . 107.9 no
H311 . C31 . P5 . 108.0 no
H312 . C31 . P5 . 108.2 no
C32 . C31 . P5 . 117.9(5) yes
C31 . C32 . H321 . 109.1 no
C31 . C32 . H322 . 109.9 no
H321 . C32 . H322 . 109.7 no
C31 . C32 . H323 . 109.2 no
H321 . C32 . H323 . 109.3 no
H322 . C32 . H323 . 109.6 no
C34 . C33 . C38 . 114.6(5) yes
C34 . C33 . Al1 . 119.4(5) yes
C38 . C33 . Al1 . 125.9(4) yes
C33 . C34 . C35 . 123.2(6) yes
C33 . C34 . F42 . 118.6(5) yes
C35 . C34 . F42 . 118.2(5) yes
C34 . C35 . C36 . 119.3(6) yes
C34 . C35 . F43 . 120.2(6) yes
C36 . C35 . F43 . 120.5(6) yes
C35 . C36 . C37 . 120.2(6) yes
C35 . C36 . F46 . 119.8(6) yes
C37 . C36 . F46 . 120.0(7) yes
C36 . C37 . C38 . 118.8(6) yes
C36 . C37 . F45 . 120.4(6) yes
C38 . C37 . F45 . 120.8(6) yes
C33 . C38 . C37 . 123.8(6) yes
C33 . C38 . F44 . 120.2(5) yes
C37 . C38 . F44 . 116.0(5) yes
C48 . C47 . C52 . 113.8(5) yes
C48 . C47 . Al1 . 120.1(4) yes
C52 . C47 . Al1 . 125.9(4) yes
C47 . C48 . C49 . 124.5(5) yes
C47 . C48 . F53 . 119.1(5) yes
C49 . C48 . F53 . 116.4(5) yes
C48 . C49 . C50 . 118.4(6) yes
C48 . C49 . F54 . 121.3(5) yes
C50 . C49 . F54 . 120.3(6) yes
C49 . C50 . C51 . 120.0(6) yes
C49 . C50 . F57 . 120.3(6) yes
C51 . C50 . F57 . 119.7(6) yes
C50 . C51 . C52 . 119.3(5) yes
C50 . C51 . F56 . 120.0(6) yes
C52 . C51 . F56 . 120.7(6) yes
C47 . C52 . C51 . 124.0(6) yes
C47 . C52 . F55 . 119.5(5) yes
C51 . C52 . F55 . 116.5(5) yes
C59 . C58 . C63 . 114.5(5) yes
C59 . C58 . Al1 . 121.4(4) yes
C63 . C58 . Al1 . 123.8(4) yes
C58 . C59 . C60 . 123.9(5) yes
C58 . C59 . F64 . 119.2(5) yes
C60 . C59 . F64 . 116.9(5) yes
C59 . C60 . C61 . 118.8(5) yes
C59 . C60 . F65 . 121.4(5) yes
C61 . C60 . F65 . 119.8(5) yes
C60 . C61 . C62 . 119.7(5) yes
C60 . C61 . F68 . 119.6(5) yes
C62 . C61 . F68 . 120.7(5) yes
C61 . C62 . C63 . 119.0(5) yes
C61 . C62 . F67 . 120.1(5) yes
C63 . C62 . F67 . 120.8(5) yes
C62 . C63 . C58 . 124.0(5) yes
C62 . C63 . F66 . 116.4(4) yes
C58 . C63 . F66 . 119.7(4) yes
C70 . C69 . C74 . 113.3(5) yes
C70 . C69 . Al2 . 120.3(4) yes
C74 . C69 . Al2 . 126.2(4) yes
C69 . C70 . C71 . 124.8(5) yes
C69 . C70 . F78 . 118.2(5) yes
C71 . C70 . F78 . 117.0(5) yes
C70 . C71 . C72 . 119.1(5) yes
C70 . C71 . F79 . 121.3(6) yes
C72 . C71 . F79 . 119.6(6) yes
C71 . C72 . C73 . 119.1(6) yes
C71 . C72 . F82 . 120.3(6) yes
C73 . C72 . F82 . 120.6(6) yes
C72 . C73 . C74 . 119.5(5) yes
C72 . C73 . F81 . 119.1(6) yes
C74 . C73 . F81 . 121.4(5) yes
C69 . C74 . C73 . 124.2(5) yes
C69 . C74 . F80 . 120.0(5) yes
C73 . C74 . F80 . 115.8(5) yes
C84 . C83 . C88 . 114.7(5) yes
C84 . C83 . Al2 . 117.7(4) yes
C88 . C83 . Al2 . 127.6(4) yes
C83 . C84 . C85 . 124.3(5) yes
C83 . C84 . F89 . 118.3(5) yes
C85 . C84 . F89 . 117.5(5) yes
C84 . C85 . C86 . 118.9(5) yes
C84 . C85 . F90 . 121.2(6) yes
C86 . C85 . F90 . 119.9(5) yes
C85 . C86 . C87 . 119.3(5) yes
C85 . C86 . F93 . 120.9(6) yes
C87 . C86 . F93 . 119.8(6) yes
C86 . C87 . C88 . 119.8(5) yes
C86 . C87 . F92 . 119.2(5) yes
C88 . C87 . F92 . 121.0(5) yes
C83 . C88 . C87 . 123.0(5) yes
C83 . C88 . F91 . 120.1(5) yes
C87 . C88 . F91 . 116.9(5) yes
C95 . C94 . C99 . 114.1(5) yes
C95 . C94 . Al2 . 118.6(4) yes
C99 . C94 . Al2 . 127.3(4) yes
C94 . C95 . C96 . 125.0(5) yes
C94 . C95 . F100 . 118.7(4) yes
C96 . C95 . F100 . 116.4(4) yes
C95 . C96 . C97 . 118.4(5) yes
C95 . C96 . F101 . 121.4(5) yes
C97 . C96 . F101 . 120.1(5) yes
C96 . C97 . C98 . 119.4(5) yes
C96 . C97 . F104 . 119.8(5) yes
C98 . C97 . F104 . 120.9(5) yes
C97 . C98 . C99 . 119.6(5) yes
C97 . C98 . F103 . 119.1(5) yes
C99 . C98 . F103 . 121.3(5) yes
C94 . C99 . C98 . 123.5(5) yes
C94 . C99 . F102 . 120.5(5) yes
C98 . C99 . F102 . 115.9(5) yes
H104 . C106 . H105 . 108.1 no
H104 . C106 . C107 . 108.2 no
H105 . C106 . C107 . 108.0 no
H104 . C106 . P6 . 109.4 no
H105 . C106 . P6 . 109.1 no
C107 . C106 . P6 . 113.9(6) yes
C106 . C107 . H106 . 110.0 no
C106 . C107 . H107 . 109.8 no
H106 . C107 . H107 . 108.9 no
C106 . C107 . H108 . 109.8 no
H106 . C107 . H108 . 109.2 no
H107 . C107 . H108 . 109.0 no
C210 . C108 . H109 . 109.8 no
C210 . C108 . H1010 . 109.3 no
H109 . C108 . H1010 . 107.3 no
C210 . C108 . P6 . 112.0(7) yes
H109 . C108 . P6 . 109.4 no
H1010 . C108 . P6 . 108.9 no
C3 . C109 . H1011 . 109.2 no
C3 . C109 . H1012 . 109.8 no
H1011 . C109 . H1012 . 108.7 no
C3 . C109 . P6 . 110.4(5) yes
H1011 . C109 . P6 . 109.1 no
H1012 . C109 . P6 . 109.7 no
H113 . C111 . H114 . 106.8 no
H113 . C111 . C112 . 107.2 no
H114 . C111 . C112 . 107.3 no
H113 . C111 . P7 . 107.1 no
H114 . C111 . P7 . 107.2 no
C112 . C111 . P7 . 120.5(5) yes
C111 . C112 . H115 . 109.7 no
C111 . C112 . H116 . 109.6 no
H115 . C112 . H116 . 109.3 no
C111 . C112 . H117 . 109.7 no
H115 . C112 . H117 . 109.4 no
H116 . C112 . H117 . 109.1 no
H118 . C113 . H119 . 108.2 no
H118 . C113 . C114 . 110.0 no
H119 . C113 . C114 . 110.1 no
H118 . C113 . P7 . 109.6 no
H119 . C113 . P7 . 109.8 no
C114 . C113 . P7 . 109.2(5) yes
C113 . C114 . H1110 . 110.1 no
C113 . C114 . H1111 . 110.6 no
H1110 . C114 . H1111 . 108.5 no
C113 . C114 . P8 . 108.4(5) yes
H1110 . C114 . P8 . 109.4 no
H1111 . C114 . P8 . 109.8 no
C116 . C115 . C120 . 118.6(4) yes
C116 . C115 . F121 . 121.0(4) yes
C120 . C115 . F121 . 120.4(4) yes
C115 . C116 . C117 . 124.3(4) yes
C115 . C116 . F122 . 116.1(4) yes
C117 . C116 . F122 . 119.6(4) yes
C116 . C117 . C118 . 114.1(4) yes
C116 . C117 . Al3 . 125.7(4) yes
C118 . C117 . Al3 . 120.1(4) yes
C117 . C118 . C119 . 124.3(5) yes
C117 . C118 . F125 . 118.7(4) yes
C119 . C118 . F125 . 117.1(4) yes
C118 . C119 . C120 . 119.1(5) yes
C118 . C119 . F123 . 121.6(5) yes
C120 . C119 . F123 . 119.3(4) yes
C115 . C120 . C119 . 119.7(4) yes
C115 . C120 . F124 . 120.4(4) yes
C119 . C120 . F124 . 119.9(4) yes
C127 . C126 . C131 . 119.0(5) yes
C127 . C126 . F132 . 119.9(5) yes
C131 . C126 . F132 . 121.2(6) yes
C126 . C127 . C128 . 120.3(5) yes
C126 . C127 . F133 . 120.0(6) yes
C128 . C127 . F133 . 119.7(6) yes
C127 . C128 . C129 . 118.6(6) yes
C127 . C128 . F136 . 120.4(5) yes
C129 . C128 . F136 . 121.0(6) yes
C128 . C129 . C130 . 123.8(5) yes
C128 . C129 . F134 . 117.0(5) yes
C130 . C129 . F134 . 119.2(5) yes
C129 . C130 . C131 . 114.9(5) yes
C129 . C130 . Al3 . 122.0(4) yes
C131 . C130 . Al3 . 123.1(4) yes
C130 . C131 . C126 . 123.4(5) yes
C130 . C131 . F135 . 120.1(4) yes
C126 . C131 . F135 . 116.5(5) yes
C138 . C137 . C142 . 119.3(6) yes
C138 . C137 . F143 . 121.0(6) yes
C142 . C137 . F143 . 119.7(5) yes
C137 . C138 . C139 . 123.8(6) yes
C137 . C138 . F144 . 116.9(6) yes
C139 . C138 . F144 . 119.3(5) yes
C138 . C139 . C140 . 114.1(5) yes
C138 . C139 . Al4 . 122.7(4) yes
C140 . C139 . Al4 . 123.3(4) yes
C139 . C140 . C141 . 124.3(5) yes
C139 . C140 . F147 . 119.4(5) yes
C141 . C140 . F147 . 116.3(5) yes
C140 . C141 . C142 . 118.1(5) yes
C140 . C141 . F145 . 121.7(5) yes
C142 . C141 . F145 . 120.1(5) yes
C141 . C142 . C137 . 120.3(5) yes
C141 . C142 . F146 . 119.8(5) yes
C137 . C142 . F146 . 119.9(5) yes
C149 . C148 . C153 . 119.8(5) yes
C149 . C148 . F154 . 120.1(5) yes
C153 . C148 . F154 . 120.1(5) yes
C148 . C149 . C150 . 119.0(5) yes
C148 . C149 . F155 . 119.4(5) yes
C150 . C149 . F155 . 121.6(5) yes
C149 . C150 . C151 . 124.0(5) yes
C149 . C150 . F158 . 116.4(5) yes
C151 . C150 . F158 . 119.7(4) yes
C150 . C151 . C152 . 114.2(5) yes
C150 . C151 . Al3 . 126.3(4) yes
C152 . C151 . Al3 . 119.4(4) yes
C151 . C152 . C153 . 124.3(5) yes
C151 . C152 . F156 . 119.2(4) yes
C153 . C152 . F156 . 116.5(4) yes
C152 . C153 . C148 . 118.7(5) yes
C152 . C153 . F157 . 121.0(5) yes
C148 . C153 . F157 . 120.3(5) yes
C162 . C161 . C166 . 113.4(6) yes
C162 . C161 . Al4 . 120.6(5) yes
C166 . C161 . Al4 . 126.1(5) yes
C161 . C162 . C163 . 125.1(7) yes
C161 . C162 . F162 . 117.8(7) yes
C163 . C162 . F162 . 117.1(7) yes
C162 . C163 . C164 . 118.1(9) yes
C162 . C163 . F163 . 121.8(9) yes
C164 . C163 . F163 . 120.0(9) yes
C163 . C164 . C165 . 119.0(8) yes
C163 . C164 . F164 . 119.7(10) yes
C165 . C164 . F164 . 121.2(9) yes
C164 . C165 . C166 . 120.0(7) yes
C164 . C165 . F165 . 118.1(8) yes
C166 . C165 . F165 . 121.9(8) yes
C161 . C166 . C165 . 124.1(7) yes
C161 . C166 . F166 . 118.9(6) yes
C165 . C166 . F166 . 117.0(6) yes
C168 . C167 . C172 . 125.0(7) yes
C168 . C167 . F173 . 119.0(6) yes
C172 . C167 . F173 . 116.0(7) yes
C167 . C168 . C169 . 113.3(6) yes
C167 . C168 . Al4 . 121.1(5) yes
C169 . C168 . Al4 . 125.6(5) yes
C168 . C169 . C170 . 124.3(8) yes
C168 . C169 . F174 . 119.3(6) yes
C170 . C169 . F174 . 116.4(7) yes
C169 . C170 . C171 . 119.6(8) yes
C169 . C170 . F3 . 120.5(9) yes
C171 . C170 . F3 . 119.9(8) yes
C170 . C171 . C172 . 120.1(7) yes
C170 . C171 . F175 . 120.1(9) yes
C172 . C171 . F175 . 119.8(9) yes
C167 . C172 . C171 . 117.7(8) yes
C167 . C172 . F176 . 121.6(8) yes
C171 . C172 . F176 . 120.7(7) yes
C209 . C179 . H173 . 109.7 no
C209 . C179 . H174 . 109.7 no
H173 . C179 . H174 . 109.4 no
C209 . C179 . H175 . 109.6 no
H173 . C179 . H175 . 109.2 no
H174 . C179 . H175 . 109.3 no
C2 . C180 . H1184 . 110.1 no
C2 . C180 . H1185 . 109.5 no
H1184 . C180 . H1185 . 109.7 no
C2 . C180 . H1186 . 109.4 no
H1184 . C180 . H1186 . 109.2 no
H1185 . C180 . H1186 . 108.9 no
H181 . C181 . C182 . 119.8 no
H181 . C181 . C186 . 119.5 no
C182 . C181 . C186 . 120.7(6) yes
C181 . C182 . H182 . 119.9 no
C181 . C182 . C183 . 119.8(6) yes
H182 . C182 . C183 . 120.3 no
C182 . C183 . H183 . 120.6 no
C182 . C183 . C184 . 119.2(6) yes
H183 . C183 . C184 . 120.3 no
C183 . C184 . H184 . 119.7 no
C183 . C184 . C185 . 120.8(6) yes
H184 . C184 . C185 . 119.6 no
C184 . C185 . H185 . 120.2 no
C184 . C185 . C186 . 119.3(6) yes
H185 . C185 . C186 . 120.4 no
C185 . C186 . C181 . 120.2(7) yes
C185 . C186 . H186 . 120.0 no
C181 . C186 . H186 . 119.8 no
H187 . C187 . C188 . 119.8 no
H187 . C187 . C192 . 120.1 no
C188 . C187 . C192 . 120.1(7) yes
C187 . C188 . H188 . 119.5 no
C187 . C188 . C189 . 120.3(7) yes
H188 . C188 . C189 . 120.2 no
C188 . C189 . H189 . 120.1 no
C188 . C189 . C190 . 119.7(6) yes
H189 . C189 . C190 . 120.2 no
C189 . C190 . H190 . 120.0 no
C189 . C190 . C191 . 119.3(6) yes
H190 . C190 . C191 . 120.8 no
C190 . C191 . H191 . 119.9 no
C190 . C191 . C192 . 120.1(7) yes
H191 . C191 . C192 . 120.0 no
C187 . C192 . C191 . 120.5(7) yes
C187 . C192 . H192 . 119.7 no
C191 . C192 . H192 . 119.8 no
C15 . C193 . H193 . 119.4 no
C15 . C193 . C194 . 121.5(9) yes
H193 . C193 . C194 . 119.1 no
C193 . C194 . H194 . 120.2 no
C193 . C194 . C195 . 120.2(7) yes
H194 . C194 . C195 . 119.7 no
C194 . C195 . H195 . 121.6 no
C194 . C195 . C196 . 117.6(8) yes
H195 . C195 . C196 . 120.9 no
C195 . C196 . H196 . 119.2 no
C195 . C196 . C197 . 120.2(8) yes
H196 . C196 . C197 . 120.6 no
C196 . C197 . C15 . 120.8(8) yes
C196 . C197 . H197 . 119.2 no
C15 . C197 . H197 . 120.0 no
H198 . C198 . C199 . 119.8 no
H198 . C198 . C203 . 120.6 no
C199 . C198 . C203 . 119.6(9) yes
C198 . C199 . H199 . 121.1 no
C198 . C199 . C200 . 118.6(11) yes
H199 . C199 . C200 . 120.3 no
C199 . C200 . H200 . 119.8 no
C199 . C200 . C201 . 118.9(10) yes
H200 . C200 . C201 . 121.3 no
C200 . C201 . H201 . 118.8 no
C200 . C201 . C202 . 121.3(10) yes
H201 . C201 . C202 . 119.8 no
C201 . C202 . H202 . 120.4 no
C201 . C202 . C203 . 120.7(12) yes
H202 . C202 . C203 . 118.9 no
C198 . C203 . C202 . 120.9(11) yes
C198 . C203 . H203 . 118.9 no
C202 . C203 . H203 . 120.2 no
H206 . C207 . H207 . 108.7 no
H206 . C207 . H208 . 109.2 no
H207 . C207 . H208 . 109.8 no
H206 . C207 . C208 . 109.4 no
H207 . C207 . C208 . 109.8 no
H208 . C207 . C208 . 109.9 no
C207 . C208 . H209 . 108.2 no
C207 . C208 . H2010 . 108.4 no
H209 . C208 . H2010 . 106.9 no
C207 . C208 . P8 . 117.3(6) yes
H209 . C208 . P8 . 107.9 no
H2010 . C208 . P8 . 107.7 no
N2 . N1 . W1 . 174.4(4) yes
N1 . N2 . Al1 . 175.8(4) yes
N4 . N3 . W1 . 172.8(4) yes
N3 . N4 . Al2 . 166.2(4) yes
N6 . N5 . W2 . 176.6(4) yes
N5 . N6 . Al3 . 175.7(4) yes
N8 . N7 . W2 . 178.8(4) yes
N7 . N8 . Al4 . 171.2(4) yes
C47 . Al1 . C58 . 115.3(2) yes
C47 . Al1 . C33 . 112.8(2) yes
C58 . Al1 . C33 . 112.7(2) yes
C47 . Al1 . N2 . 102.1(2) yes
C58 . Al1 . N2 . 106.7(2) yes
C33 . Al1 . N2 . 106.1(2) yes
C83 . Al2 . C69 . 113.0(2) yes
C83 . Al2 . C94 . 113.1(2) yes
C69 . Al2 . C94 . 113.4(2) yes
C83 . Al2 . N4 . 110.4(2) yes
C69 . Al2 . N4 . 101.0(2) yes
C94 . Al2 . N4 . 104.9(2) yes
C151 . Al3 . C130 . 109.9(2) yes
C151 . Al3 . C117 . 114.8(2) yes
C130 . Al3 . C117 . 114.3(2) yes
C151 . Al3 . N6 . 103.12(19) yes
C130 . Al3 . N6 . 107.4(2) yes
C117 . Al3 . N6 . 106.3(2) yes
C168 . Al4 . C161 . 113.0(3) yes
C168 . Al4 . C139 . 111.0(3) yes
C161 . Al4 . C139 . 114.5(3) yes
C168 . Al4 . N8 . 105.7(2) yes
C161 . Al4 . N8 . 105.2(2) yes
C139 . Al4 . N8 . 106.7(2) yes
C23 . P1 . C25 . 101.4(3) yes
C23 . P1 . C16 . 103.8(3) yes
C25 . P1 . C16 . 103.7(3) yes
C23 . P1 . W1 . 112.58(18) yes
C25 . P1 . W1 . 125.8(2) yes
C16 . P1 . W1 . 107.26(18) yes
C17 . P2 . C21 . 103.5(3) yes
C17 . P2 . C19 . 103.2(3) yes
C21 . P2 . C19 . 103.9(2) yes
C17 . P2 . W1 . 106.89(19) yes
C21 . P2 . W1 . 114.52(17) yes
C19 . P2 . W1 . 122.73(17) yes
C4 . P3 . C11 . 101.0(3) yes
C4 . P3 . C13 . 105.5(3) yes
C11 . P3 . C13 . 102.2(3) yes
C4 . P3 . W1 . 107.25(17) yes
C11 . P3 . W1 . 113.90(17) yes
C13 . P3 . W1 . 124.41(19) yes
C5 . P4 . C9 . 102.2(2) yes
C5 . P4 . C7 . 103.8(3) yes
C9 . P4 . C7 . 102.6(2) yes
C5 . P4 . W1 . 110.33(17) yes
C9 . P4 . W1 . 114.61(17) yes
C7 . P4 . W1 . 121.14(18) yes
C6 . P5 . C3 . 95.9(5) yes
C6 . P5 . C31 . 106.5(4) yes
C3 . P5 . C31 . 102.4(4) yes
C6 . P5 . W2 . 115.3(2) yes
C3 . P5 . W2 . 105.8(3) yes
C31 . P5 . W2 . 125.8(3) yes
C109 . P6 . C108 . 105.7(4) yes
C109 . P6 . C106 . 100.6(4) yes
C108 . P6 . C106 . 105.2(4) yes
C109 . P6 . W2 . 110.8(3) yes
C108 . P6 . W2 . 117.0(3) yes
C106 . P6 . W2 . 115.8(2) yes
C113 . P7 . C111 . 101.5(3) yes
C113 . P7 . C2 . 100.6(4) yes
C111 . P7 . C2 . 104.6(3) yes
C113 . P7 . W2 . 107.2(2) yes
C111 . P7 . W2 . 115.18(19) yes
C2 . P7 . W2 . 124.5(3) yes
C209 . P8 . C114 . 99.1(4) yes
C209 . P8 . C208 . 103.1(4) yes
C114 . P8 . C208 . 103.8(4) yes
C209 . P8 . W2 . 114.0(2) yes
C114 . P8 . W2 . 111.3(2) yes
C208 . P8 . W2 . 122.6(3) yes
P1 . W1 . P3 . 95.52(4) yes
P1 . W1 . P2 . 79.87(4) yes
P3 . W1 . P2 . 98.05(4) yes
P1 . W1 . P4 . 94.77(4) yes
P3 . W1 . P4 . 79.50(4) yes
P2 . W1 . P4 . 173.92(4) yes
P1 . W1 . N1 . 175.57(12) yes
P3 . W1 . N1 . 88.59(12) yes
P2 . W1 . N1 . 97.96(12) yes
P4 . W1 . N1 . 87.58(12) yes
P1 . W1 . N3 . 89.56(12) yes
P3 . W1 . N3 . 174.35(12) yes
P2 . W1 . N3 . 85.26(12) yes
P4 . W1 . N3 . 97.64(12) yes
N1 . W1 . N3 . 86.41(17) yes
P7 . W2 . P5 . 91.03(5) yes
P7 . W2 . P6 . 97.30(6) yes
P5 . W2 . P6 . 82.46(6) yes
P7 . W2 . P8 . 79.32(6) yes
P5 . W2 . P8 . 95.00(6) yes
P6 . W2 . P8 . 175.77(5) yes
P7 . W2 . N5 . 89.89(12) yes
P5 . W2 . N5 . 177.01(13) yes
P6 . W2 . N5 . 94.60(12) yes
P8 . W2 . N5 . 87.97(12) yes
P7 . W2 . N7 . 173.09(14) yes
P5 . W2 . N7 . 87.42(13) yes
P6 . W2 . N7 . 89.18(13) yes
P8 . W2 . N7 . 94.10(13) yes
N5 . W2 . N7 . 92.00(17) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_20230831LeonN
_database_code_depnum_ccdc_archive 'CCDC 2346955'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-06-16 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         'C56 H48 Al2 F30 N4 P4 W, C7 H8'
_chemical_formula_sum            'C63 H56 Al2 F30 N4 P4 W'
_chemical_formula_weight         1800.80

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_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                   13.91510(10)
_cell_length_b                   14.04580(10)
_cell_length_c                   20.98840(10)
_cell_angle_alpha                79.92
_cell_angle_beta                 80.39
_cell_angle_gamma                71.4090(10)
_cell_volume                     3800.84(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    86446
_cell_measurement_theta_min      3.3140
_cell_measurement_theta_max      79.9440

_exptl_crystal_description       plate
_exptl_crystal_colour            green

_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             1784

_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.872
_exptl_absorpt_correction_T_min  0.53937
_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            123598
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.348
_diffrn_reflns_theta_max         80.399
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             15873
_reflns_number_gt                15605
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_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)+(0.0324P)²+5.1572P] 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         15873
_refine_ls_number_parameters     946
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.011
_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
C3 C 0.31111(17) 0.26661(19) 0.55426(10) 0.0233(4) Uani 1 1 d . . . . .
H3A H 0.313627 0.307483 0.510847 0.028 Uiso 1 1 calc R U . . .
H3B H 0.364702 0.200636 0.551973 0.028 Uiso 1 1 calc R U . . .
C4 C 0.20604(17) 0.24955(19) 0.57289(10) 0.0231(4) Uani 1 1 d . . . . .
H4A H 0.196054 0.207623 0.542693 0.028 Uiso 1 1 calc R U . . .
H4B H 0.151850 0.315430 0.569400 0.028 Uiso 1 1 calc R U . . .
C6 C 0.25936(18) 0.05275(18) 0.64159(12) 0.0246(5) Uani 1 1 d . . . . .
H6A H 0.228054 0.040325 0.606021 0.030 Uiso 1 1 calc R U . . .
H6B H 0.332309 0.044649 0.625838 0.030 Uiso 1 1 calc R U . . .
C7 C 0.25294(19) -0.02778(19) 0.69942(13) 0.0302(5) Uani 1 1 d . . . . .
H7A H 0.282469 -0.095075 0.685271 0.045 Uiso 1 1 calc R U . . .
H7B H 0.181277 -0.018467 0.717203 0.045 Uiso 1 1 calc R U . . .
H7C H 0.290924 -0.021739 0.733094 0.045 Uiso 1 1 calc R U . . .
C8 C 0.06176(16) 0.19315(18) 0.67827(11) 0.0210(4) Uani 1 1 d . . . . .
H8A H 0.053657 0.152447 0.721253 0.025 Uiso 1 1 calc R U . . .
H8B H 0.023065 0.264540 0.683272 0.025 Uiso 1 1 calc R U . . .
C9 C 0.01250(18) 0.1584(2) 0.63047(12) 0.0292(5) Uani 1 1 d . . . . .
H9A H 0.020896 0.196795 0.587244 0.044 Uiso 1 1 calc R U . . .
H9B H -0.060411 0.170201 0.645473 0.044 Uiso 1 1 calc R U . . .
H9C H 0.045365 0.086027 0.627978 0.044 Uiso 1 1 calc R U . . .
C10 C 0.26885(17) 0.46542(18) 0.58497(10) 0.0227(4) Uani 1 1 d . . . . .
H10A H 0.290949 0.477011 0.537670 0.027 Uiso 1 1 calc R U . . .
H10B H 0.194557 0.474408 0.590454 0.027 Uiso 1 1 calc R U . . .
C11 C 0.2869(2) 0.5457(2) 0.61742(13) 0.0334(5) Uani 1 1 d . . . . .
H11A H 0.250982 0.613123 0.596786 0.050 Uiso 1 1 calc R U . . .
H11B H 0.360207 0.537700 0.612596 0.050 Uiso 1 1 calc R U . . .
H11C H 0.261064 0.538184 0.663837 0.050 Uiso 1 1 calc R U . . .
C12 C 0.47068(16) 0.32424(18) 0.59515(10) 0.0218(4) Uani 1 1 d . . . . .
H12A H 0.486926 0.368300 0.621134 0.026 Uiso 1 1 calc R U . . .
H12B H 0.511328 0.253672 0.608613 0.026 Uiso 1 1 calc R U . . .
C13 C 0.50523(18) 0.3533(2) 0.52316(11) 0.0270(5) Uani 1 1 d . . . . .
H13A H 0.494433 0.307166 0.496962 0.041 Uiso 1 1 calc R U . . .
H13B H 0.577901 0.348514 0.517632 0.041 Uiso 1 1 calc R U . . .
H13C H 0.465462 0.422971 0.508855 0.041 Uiso 1 1 calc R U . . .
C15 C 0.33999(17) 0.27289(18) 0.87713(10) 0.0217(4) Uani 1 1 d . . . . .
H15A H 0.391676 0.205384 0.877929 0.026 Uiso 1 1 calc R U . . .
H15B H 0.355319 0.310558 0.907897 0.026 Uiso 1 1 calc R U . . .
C16 C 0.23300(18) 0.26094(18) 0.89751(10) 0.0229(4) Uani 1 1 d . . . . .
H16A H 0.182290 0.328127 0.901710 0.027 Uiso 1 1 calc R U . . .
H16B H 0.231010 0.218264 0.940293 0.027 Uiso 1 1 calc R U . . .
C18 C 0.06181(17) 0.2246(2) 0.85308(11) 0.0269(5) Uani 1 1 d . . . . .
H18A H 0.028627 0.284250 0.822975 0.032 Uiso 1 1 calc R U . . .
H18B H 0.045613 0.165709 0.842701 0.032 Uiso 1 1 calc R U . . .
C19 C 0.01289(19) 0.2428(2) 0.92250(13) 0.0334(6) Uani 1 1 d . . . . .
H19A H -0.060422 0.251421 0.925982 0.050 Uiso 1 1 calc R U . . .
H19B H 0.023164 0.304134 0.932689 0.050 Uiso 1 1 calc R U . . .
H19C H 0.044595 0.184679 0.953300 0.050 Uiso 1 1 calc R U . . .
C20 C 0.2569(2) 0.06478(19) 0.86051(12) 0.0288(5) Uani 1 1 d . . . . .
H20A H 0.244365 0.027830 0.828217 0.035 Uiso 1 1 calc R U . . .
H20B H 0.331812 0.050666 0.857706 0.035 Uiso 1 1 calc R U . . .
C21 C 0.2204(2) 0.0198(2) 0.92771(12) 0.0330(5) Uani 1 1 d . . . . .
H21A H 0.146984 0.029248 0.930997 0.049 Uiso 1 1 calc R U . . .
H21B H 0.233747 0.053774 0.960818 0.049 Uiso 1 1 calc R U . . .
H21C H 0.257020 -0.052741 0.934751 0.049 Uiso 1 1 calc R U . . .
C22 C 0.27150(18) 0.47442(18) 0.80634(11) 0.0243(5) Uani 1 1 d . . . . .
H22A H 0.290189 0.519478 0.767723 0.029 Uiso 1 1 calc R U . . .
H22B H 0.198147 0.481631 0.807379 0.029 Uiso 1 1 calc R U . . .
C23 C 0.2843(2) 0.5131(2) 0.86674(13) 0.0351(6) Uani 1 1 d . . . . .
H23A H 0.248226 0.585772 0.864711 0.053 Uiso 1 1 calc R U . . .
H23B H 0.357077 0.501798 0.868701 0.053 Uiso 1 1 calc R U . . .
H23C H 0.255982 0.476761 0.905722 0.053 Uiso 1 1 calc R U . . .
C24 C 0.47644(17) 0.34879(19) 0.77812(11) 0.0239(5) Uani 1 1 d . . . . .
H24A H 0.482941 0.395933 0.737768 0.029 Uiso 1 1 calc R U . . .
H24B H 0.490080 0.377417 0.814356 0.029 Uiso 1 1 calc R U . . .
C25 C 0.5572(2) 0.2477(2) 0.77073(15) 0.0371(6) Uani 1 1 d . . . . .
H25A H 0.548754 0.221676 0.732306 0.056 Uiso 1 1 calc R U . . .
H25B H 0.549878 0.199401 0.809654 0.056 Uiso 1 1 calc R U . . .
H25C H 0.625218 0.256773 0.765459 0.056 Uiso 1 1 calc R U . . .
C28 C 0.72157(17) 0.12648(18) 0.49948(11) 0.0228(4) Uani 1 1 d . . . . .
C29 C 0.77340(17) 0.11012(18) 0.55281(12) 0.0243(5) Uani 1 1 d . . . . .
C30 C 0.73592(17) 0.06632(18) 0.61172(11) 0.0229(4) Uani 1 1 d . . . . .
C31 C 0.64850(16) 0.03543(17) 0.62084(11) 0.0206(4) Uani 1 1 d . . . . .
C32 C 0.60009(16) 0.05357(17) 0.56545(11) 0.0195(4) Uani 1 1 d . . . . .
C33 C 0.63361(17) 0.09771(17) 0.50548(11) 0.0216(4) Uani 1 1 d . . . . .
C39 C -0.08324(16) 0.44736(17) 0.59925(11) 0.0210(4) Uani 1 1 d . . . . .
C40 C -0.12752(17) 0.47007(18) 0.66094(11) 0.0231(4) Uani 1 1 d . . . . .
C41 C -0.21815(19) 0.4462(2) 0.68101(12) 0.0295(5) Uani 1 1 d . . . . .
C42 C -0.26240(19) 0.4054(2) 0.64278(13) 0.0318(5) Uani 1 1 d . . . . .
C43 C -0.21465(18) 0.38425(18) 0.58206(12) 0.0259(5) Uani 1 1 d . . . . .
C44 C -0.12346(17) 0.40461(18) 0.55964(11) 0.0233(4) Uani 1 1 d . . . . .
C50 C 0.05155(18) 0.79172(19) 0.65635(11) 0.0252(5) Uani 1 1 d . . . . .
C51 C 0.00191(19) 0.84747(18) 0.60407(11) 0.0261(5) Uani 1 1 d . . . . .
C52 C -0.06356(18) 0.81065(18) 0.57925(11) 0.0247(5) Uani 1 1 d . . . . .
C53 C -0.07742(17) 0.71901(17) 0.60712(11) 0.0217(4) Uani 1 1 d . . . . .
C54 C -0.03025(16) 0.66059(17) 0.66001(10) 0.0197(4) Uani 1 1 d . . . . .
C55 C 0.03401(16) 0.70132(18) 0.68294(10) 0.0221(4) Uani 1 1 d . . . . .
C61 C 0.76037(17) -0.12081(17) 0.77550(10) 0.0209(4) Uani 1 1 d . . . . .
C62 C 0.66150(17) -0.05757(17) 0.78156(10) 0.0209(4) Uani 1 1 d . . . . .
C63 C 0.62320(17) -0.03535(19) 0.84443(11) 0.0245(5) Uani 1 1 d . . . . .
C64 C 0.67846(19) -0.0732(2) 0.89700(11) 0.0264(5) Uani 1 1 d . . . . .
C65 C 0.77727(18) -0.13570(19) 0.88757(11) 0.0251(5) Uani 1 1 d . . . . .
C66 C 0.81971(17) -0.16047(17) 0.82628(11) 0.0224(4) Uani 1 1 d . . . . .
C72 C -0.28155(18) 0.65102(19) 0.86164(11) 0.0262(5) Uani 1 1 d . . . . .
C73 C -0.23482(19) 0.6190(2) 0.91780(11) 0.0286(5) Uani 1 1 d . . . . .
C74 C -0.13495(19) 0.5593(2) 0.91539(11) 0.0295(5) Uani 1 1 d . . . . .
C75 C -0.08225(17) 0.53241(19) 0.85596(11) 0.0248(5) Uani 1 1 d . . . . .
C76 C -0.12546(17) 0.56204(17) 0.79825(11) 0.0218(4) Uani 1 1 d . . . . .
C77 C -0.22564(17) 0.62242(18) 0.80388(11) 0.0231(4) Uani 1 1 d . . . . .
C83 C 0.5634(2) -0.30113(19) 0.65144(12) 0.0305(5) Uani 1 1 d . . . . .
C84 C 0.4997(2) -0.3307(2) 0.70355(14) 0.0367(6) Uani 1 1 d . . . . .
C85 C 0.4605(2) -0.2722(2) 0.75298(14) 0.0349(6) Uani 1 1 d . . . . .
C86 C 0.48643(18) -0.18437(19) 0.74957(11) 0.0262(5) Uani 1 1 d . . . . .
C87 C 0.54843(16) -0.14976(17) 0.69813(11) 0.0215(4) Uani 1 1 d . . . . .
C88 C 0.58533(17) -0.21145(18) 0.64947(11) 0.0232(4) Uani 1 1 d . . . . .
C98 C 1.0093(2) -0.0561(2) 0.85507(15) 0.0417(7) Uani 1 1 d . . . . .
C99 C 0.9681(3) -0.0090(3) 0.79659(14) 0.0445(7) Uani 1 1 d . . . . .
H99 H 0.999440 -0.035506 0.757021 0.053 Uiso 1 1 calc R U . . .
C100 C 0.8835(3) 0.0745(3) 0.79573(15) 0.0476(8) Uani 1 1 d . . . . .
H100 H 0.857274 0.105372 0.755657 0.057 Uiso 1 1 calc R U . . .
C101 C 0.8366(3) 0.1136(3) 0.85216(17) 0.0482(7) Uani 1 1 d . . . . .
H101 H 0.777660 0.171114 0.851402 0.058 Uiso 1 1 calc R U . . .
C102 C 0.8752(2) 0.0693(3) 0.90990(15) 0.0438(7) Uani 1 1 d . . . . .
H102 H 0.842860 0.096658 0.949045 0.053 Uiso 1 1 calc R U . . .
C103 C 0.9598(2) -0.0139(2) 0.91180(13) 0.0390(6) Uani 1 1 d . . . . .
H103 H 0.985307 -0.043436 0.952270 0.047 Uiso 1 1 calc R U . . .
C104 C 1.1012(3) -0.1475(3) 0.8560(2) 0.0622(10) Uani 1 1 d . . . . .
H10H H 1.163160 -0.126103 0.844871 0.093 Uiso 1 1 calc R U . . .
H10I H 1.099138 -0.189883 0.824117 0.093 Uiso 1 1 calc R U . . .
H10J H 1.101646 -0.186335 0.899603 0.093 Uiso 1 1 calc R U . . .
Al1 Al 0.58733(5) -0.02763(5) 0.70384(3) 0.02012(13) Uani 1 1 d . . . . .
Al2 Al -0.05941(5) 0.53639(5) 0.70865(3) 0.02004(13) Uani 1 1 d . . . . .
F34 F 0.75469(11) 0.17104(12) 0.44206(7) 0.0327(3) Uani 1 1 d . . . . .
F35 F 0.85841(11) 0.13784(12) 0.54661(7) 0.0321(3) Uani 1 1 d . . . . .
F36 F 0.51288(10) 0.02804(11) 0.56953(6) 0.0252(3) Uani 1 1 d . . . . .
F37 F 0.58223(11) 0.11607(11) 0.45381(6) 0.0282(3) Uani 1 1 d . . . . .
F38 F 0.78861(11) 0.05453(12) 0.66264(7) 0.0316(3) Uani 1 1 d . . . . .
F45 F 0.00565(10) 0.46756(11) 0.57516(7) 0.0276(3) Uani 1 1 d . . . . .
F46 F -0.26836(13) 0.46290(15) 0.74095(8) 0.0452(4) Uani 1 1 d . . . . .
F47 F -0.25683(12) 0.34433(12) 0.54450(8) 0.0352(3) Uani 1 1 d . . . . .
F48 F -0.07595(11) 0.38116(12) 0.50106(7) 0.0323(3) Uani 1 1 d . . . . .
F49 F -0.35175(13) 0.38638(16) 0.66362(9) 0.0504(5) Uani 1 1 d . . . . .
F56 F 0.11446(12) 0.82741(12) 0.68101(7) 0.0352(3) Uani 1 1 d . . . . .
F57 F 0.01538(13) 0.93682(11) 0.57803(7) 0.0369(3) Uani 1 1 d . . . . .
F58 F -0.14171(10) 0.68655(11) 0.58078(7) 0.0277(3) Uani 1 1 d . . . . .
F59 F 0.08267(10) 0.64998(11) 0.73530(7) 0.0281(3) Uani 1 1 d . . . . .
F60 F -0.11296(12) 0.86608(11) 0.52877(7) 0.0339(3) Uani 1 1 d . . . . .
F67 F 0.80294(10) -0.14978(11) 0.71616(6) 0.0267(3) Uani 1 1 d . . . . .
F68 F 0.52612(11) 0.02414(12) 0.85697(7) 0.0334(3) Uani 1 1 d . . . . .
F69 F 0.83136(11) -0.17529(12) 0.93824(7) 0.0327(3) Uani 1 1 d . . . . .
F70 F 0.91458(10) -0.22314(11) 0.81711(7) 0.0287(3) Uani 1 1 d . . . . .
F71 F 0.63784(12) -0.05057(14) 0.95712(7) 0.0398(4) Uani 1 1 d . . . . .
F78 F -0.37848(11) 0.71098(13) 0.86377(7) 0.0387(4) Uani 1 1 d . . . . .
F79 F -0.28724(13) 0.64673(14) 0.97472(7) 0.0425(4) Uani 1 1 d . . . . .
F80 F 0.01640(11) 0.47519(13) 0.85630(7) 0.0361(3) Uani 1 1 d . . . . .
F81 F -0.27232(11) 0.65861(12) 0.74908(7) 0.0310(3) Uani 1 1 d . . . . .
F82 F -0.08992(13) 0.52863(16) 0.97030(7) 0.0479(4) Uani 1 1 d . . . . .
F89 F 0.60400(15) -0.36100(12) 0.60426(8) 0.0423(4) Uani 1 1 d . . . . .
F90 F 0.47676(17) -0.41702(14) 0.70547(10) 0.0558(5) Uani 1 1 d . . . . .
F91 F 0.44780(11) -0.12980(12) 0.80020(7) 0.0346(3) Uani 1 1 d . . . . .
F92 F 0.64770(11) -0.18569(11) 0.59759(7) 0.0306(3) Uani 1 1 d . . . . .
F93 F 0.39835(15) -0.30074(15) 0.80392(10) 0.0546(5) Uani 1 1 d . . . . .
N1 N 0.39242(14) 0.14414(15) 0.72381(8) 0.0200(4) Uani 1 1 d . . . . .
N2 N 0.45926(15) 0.07495(16) 0.72105(10) 0.0258(4) Uani 1 1 d . . . . .
N3 N 0.14502(14) 0.37614(15) 0.72111(8) 0.0201(4) Uani 1 1 d . . . . .
N4 N 0.07132(16) 0.43768(15) 0.71778(9) 0.0259(4) Uani 1 1 d . . . . .
P1 P 0.19736(4) 0.18483(4) 0.65743(3) 0.01753(10) Uani 1 1 d . . . . .
P2 P 0.33471(4) 0.33341(4) 0.61589(2) 0.01698(10) Uani 1 1 d . . . . .
P3 P 0.20142(4) 0.20118(4) 0.83521(3) 0.01868(11) Uani 1 1 d . . . . .
P4 P 0.34464(4) 0.34260(4) 0.79402(2) 0.01728(10) Uani 1 1 d . . . . .
W1 W 0.27141(2) 0.26377(2) 0.72513(2) 0.01431(4) 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
C3 C4 1.532(3) . ?
C3 P2 1.851(2) . ?
C4 P1 1.850(2) . ?
C6 C7 1.519(4) . ?
C6 P1 1.843(2) . ?
C8 C9 1.526(3) . ?
C8 P1 1.835(2) . ?
C10 C11 1.518(4) . ?
C10 P2 1.842(2) . ?
C12 C13 1.532(3) . ?
C12 P2 1.837(2) . ?
C15 C16 1.533(3) . ?
C15 P4 1.847(2) . ?
C16 P3 1.849(2) . ?
C18 C19 1.530(3) . ?
C18 P3 1.848(2) . ?
C20 C21 1.517(3) . ?
C20 P3 1.840(3) . ?
C22 C23 1.521(3) . ?
C22 P4 1.846(2) . ?
C24 C25 1.518(4) . ?
C24 P4 1.836(2) . ?
C28 F34 1.338(3) . ?
C28 C29 1.378(3) . ?
C28 C33 1.387(3) . ?
C29 F35 1.339(3) . ?
C29 C30 1.379(3) . ?
C30 F38 1.352(2) . ?
C30 C31 1.391(3) . ?
C31 C32 1.385(3) . ?
C31 Al1 1.997(2) . ?
C32 F36 1.357(2) . ?
C32 C33 1.379(3) . ?
C33 F37 1.341(2) . ?
C39 F45 1.353(2) . ?
C39 C44 1.382(3) . ?
C39 C40 1.382(3) . ?
C40 C41 1.387(3) . ?
C40 Al2 1.994(2) . ?
C41 F46 1.353(3) . ?
C41 C42 1.379(4) . ?
C42 F49 1.341(3) . ?
C42 C43 1.370(4) . ?
C43 F47 1.341(3) . ?
C43 C44 1.378(3) . ?
C44 F48 1.337(3) . ?
C50 F56 1.344(3) . ?
C50 C55 1.374(3) . ?
C50 C51 1.379(3) . ?
C51 F57 1.336(3) . ?
C51 C52 1.386(3) . ?
C52 F60 1.347(3) . ?
C52 C53 1.376(3) . ?
C53 F58 1.352(3) . ?
C53 C54 1.385(3) . ?
C54 C55 1.387(3) . ?
C54 Al2 1.985(2) . ?
C55 F59 1.359(3) . ?
C61 F67 1.358(2) . ?
C61 C62 1.378(3) . ?
C61 C66 1.386(3) . ?
C62 C63 1.388(3) . ?
C62 Al1 1.987(2) . ?
C63 F68 1.353(3) . ?
C63 C64 1.381(3) . ?
C64 F71 1.342(3) . ?
C64 C65 1.379(3) . ?
C65 F69 1.342(3) . ?
C65 C66 1.377(3) . ?
C66 F70 1.337(3) . ?
C72 F78 1.341(3) . ?
C72 C77 1.376(3) . ?
C72 C73 1.378(3) . ?
C73 F79 1.342(3) . ?
C73 C74 1.373(4) . ?
C74 F82 1.342(3) . ?
C74 C75 1.386(3) . ?
C75 F80 1.352(3) . ?
C75 C76 1.382(3) . ?
C76 C77 1.379(3) . ?
C76 Al2 1.990(2) . ?
C77 F81 1.356(2) . ?
C83 F89 1.345(3) . ?
C83 C84 1.380(4) . ?
C83 C88 1.380(3) . ?
C84 F90 1.342(3) . ?
C84 C85 1.368(4) . ?
C85 F93 1.347(3) . ?
C85 C86 1.379(4) . ?
C86 F91 1.355(3) . ?
C86 C87 1.385(3) . ?
C87 C88 1.382(3) . ?
C87 Al1 1.984(2) . ?
C88 F92 1.348(3) . ?
C98 C103 1.399(4) . ?
C98 C99 1.408(5) . ?
C98 C104 1.495(5) . ?
C99 C100 1.371(5) . ?
C100 C101 1.368(5) . ?
C101 C102 1.373(5) . ?
C102 C103 1.369(5) . ?
Al1 N2 1.927(2) . ?
Al2 N4 1.919(2) . ?
N1 N2 1.113(3) . ?
N1 W1 1.964(2) . ?
N3 N4 1.114(3) . ?
N3 W1 1.956(2) . ?
P1 W1 2.4657(5) . ?
P2 W1 2.4655(5) . ?
P3 W1 2.4784(5) . ?
P4 W1 2.4753(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C3 P2 109.49(15) . . ?
C3 C4 P1 109.44(15) . . ?
C7 C6 P1 115.62(17) . . ?
C9 C8 P1 117.06(16) . . ?
C11 C10 P2 115.41(16) . . ?
C13 C12 P2 115.97(15) . . ?
C16 C15 P4 108.80(15) . . ?
C15 C16 P3 109.09(15) . . ?
C19 C18 P3 117.57(17) . . ?
C21 C20 P3 118.39(18) . . ?
C23 C22 P4 117.80(18) . . ?
C25 C24 P4 114.63(17) . . ?
F34 C28 C29 120.6(2) . . ?
F34 C28 C33 119.6(2) . . ?
C29 C28 C33 119.8(2) . . ?
F35 C29 C28 119.5(2) . . ?
F35 C29 C30 121.3(2) . . ?
C28 C29 C30 119.2(2) . . ?
F38 C30 C29 116.5(2) . . ?
F38 C30 C31 119.7(2) . . ?
C29 C30 C31 123.8(2) . . ?
C32 C31 C30 114.3(2) . . ?
C32 C31 Al1 118.71(16) . . ?
C30 C31 Al1 127.00(16) . . ?
F36 C32 C33 116.66(19) . . ?
F36 C32 C31 118.89(19) . . ?
C33 C32 C31 124.4(2) . . ?
F37 C33 C32 122.00(19) . . ?
F37 C33 C28 119.5(2) . . ?
C32 C33 C28 118.5(2) . . ?
F45 C39 C44 116.78(19) . . ?
F45 C39 C40 118.8(2) . . ?
C44 C39 C40 124.4(2) . . ?
C39 C40 C41 114.2(2) . . ?
C39 C40 Al2 117.96(16) . . ?
C41 C40 Al2 127.84(18) . . ?
F46 C41 C42 116.3(2) . . ?
F46 C41 C40 120.1(2) . . ?
C42 C41 C40 123.6(2) . . ?
F49 C42 C43 119.1(2) . . ?
F49 C42 C41 121.4(2) . . ?
C43 C42 C41 119.5(2) . . ?
F47 C43 C42 120.1(2) . . ?
F47 C43 C44 120.2(2) . . ?
C42 C43 C44 119.8(2) . . ?
F48 C44 C43 119.4(2) . . ?
F48 C44 C39 122.1(2) . . ?
C43 C44 C39 118.5(2) . . ?
F56 C50 C55 121.3(2) . . ?
F56 C50 C51 119.7(2) . . ?
C55 C50 C51 119.0(2) . . ?
F57 C51 C50 120.5(2) . . ?
F57 C51 C52 120.1(2) . . ?
C50 C51 C52 119.4(2) . . ?
F60 C52 C53 121.5(2) . . ?
F60 C52 C51 119.1(2) . . ?
C53 C52 C51 119.3(2) . . ?
F58 C53 C52 116.8(2) . . ?
F58 C53 C54 119.6(2) . . ?
C52 C53 C54 123.6(2) . . ?
C53 C54 C55 114.5(2) . . ?
C53 C54 Al2 125.35(17) . . ?
C55 C54 Al2 119.74(17) . . ?
F59 C55 C50 117.1(2) . . ?
F59 C55 C54 118.8(2) . . ?
C50 C55 C54 124.2(2) . . ?
F67 C61 C62 118.47(19) . . ?
F67 C61 C66 116.65(19) . . ?
C62 C61 C66 124.8(2) . . ?
C61 C62 C63 114.3(2) . . ?
C61 C62 Al1 116.40(16) . . ?
C63 C62 Al1 128.58(17) . . ?
F68 C63 C64 116.6(2) . . ?
F68 C63 C62 120.0(2) . . ?
C64 C63 C62 123.4(2) . . ?
F71 C64 C65 119.3(2) . . ?
F71 C64 C63 121.4(2) . . ?
C65 C64 C63 119.4(2) . . ?
F69 C65 C66 119.7(2) . . ?
F69 C65 C64 120.3(2) . . ?
C66 C65 C64 120.0(2) . . ?
F70 C66 C65 120.3(2) . . ?
F70 C66 C61 121.6(2) . . ?
C65 C66 C61 118.1(2) . . ?
F78 C72 C77 121.5(2) . . ?
F78 C72 C73 120.1(2) . . ?
C77 C72 C73 118.4(2) . . ?
F79 C73 C74 120.3(2) . . ?
F79 C73 C72 119.7(2) . . ?
C74 C73 C72 120.1(2) . . ?
F82 C74 C73 119.7(2) . . ?
F82 C74 C75 121.2(2) . . ?
C73 C74 C75 119.1(2) . . ?
F80 C75 C76 120.2(2) . . ?
F80 C75 C74 116.6(2) . . ?
C76 C75 C74 123.2(2) . . ?
C77 C76 C75 114.8(2) . . ?
C77 C76 Al2 116.66(16) . . ?
C75 C76 Al2 128.42(17) . . ?
F81 C77 C72 117.1(2) . . ?
F81 C77 C76 118.55(19) . . ?
C72 C77 C76 124.3(2) . . ?
F89 C83 C84 119.4(2) . . ?
F89 C83 C88 121.4(2) . . ?
C84 C83 C88 119.2(2) . . ?
F90 C84 C85 120.3(3) . . ?
F90 C84 C83 119.6(3) . . ?
C85 C84 C83 120.1(2) . . ?
F93 C85 C84 120.3(3) . . ?
F93 C85 C86 121.1(3) . . ?
C84 C85 C86 118.6(2) . . ?
F91 C86 C85 116.8(2) . . ?
F91 C86 C87 119.2(2) . . ?
C85 C86 C87 124.0(2) . . ?
C88 C87 C86 114.8(2) . . ?
C88 C87 Al1 125.88(17) . . ?
C86 C87 Al1 119.01(18) . . ?
F92 C88 C87 119.7(2) . . ?
F92 C88 C83 117.0(2) . . ?
C87 C88 C83 123.2(2) . . ?
C103 C98 C99 116.9(3) . . ?
C103 C98 C104 122.0(3) . . ?
C99 C98 C104 121.1(3) . . ?
C100 C99 C98 121.2(3) . . ?
C101 C100 C99 120.5(3) . . ?
C100 C101 C102 119.6(3) . . ?
C103 C102 C101 120.9(3) . . ?
C102 C103 C98 121.0(3) . . ?
N2 Al1 C87 104.54(9) . . ?
N2 Al1 C62 107.97(9) . . ?
C87 Al1 C62 107.32(9) . . ?
N2 Al1 C31 101.94(9) . . ?
C87 Al1 C31 116.13(10) . . ?
C62 Al1 C31 117.71(9) . . ?
N4 Al2 C54 105.75(9) . . ?
N4 Al2 C76 106.72(9) . . ?
C54 Al2 C76 109.75(9) . . ?
N4 Al2 C40 103.11(9) . . ?
C54 Al2 C40 115.13(10) . . ?
C76 Al2 C40 115.33(10) . . ?
N2 N1 W1 176.88(18) . . ?
N1 N2 Al1 168.64(19) . . ?
N4 N3 W1 177.09(18) . . ?
N3 N4 Al2 175.22(19) . . ?
C8 P1 C6 104.09(11) . . ?
C8 P1 C4 104.31(10) . . ?
C6 P1 C4 99.33(11) . . ?
C8 P1 W1 117.37(7) . . ?
C6 P1 W1 120.76(7) . . ?
C4 P1 W1 108.43(7) . . ?
C12 P2 C10 103.66(11) . . ?
C12 P2 C3 103.16(10) . . ?
C10 P2 C3 100.12(11) . . ?
C12 P2 W1 120.25(7) . . ?
C10 P2 W1 117.95(7) . . ?
C3 P2 W1 108.97(7) . . ?
C20 P3 C18 105.05(12) . . ?
C20 P3 C16 103.40(11) . . ?
C18 P3 C16 104.01(11) . . ?
C20 P3 W1 114.51(8) . . ?
C18 P3 W1 118.38(8) . . ?
C16 P3 W1 109.99(7) . . ?
C24 P4 C22 102.02(11) . . ?
C24 P4 C15 102.59(10) . . ?
C22 P4 C15 103.48(11) . . ?
C24 P4 W1 123.40(8) . . ?
C22 P4 W1 115.20(8) . . ?
C15 P4 W1 107.87(7) . . ?
N3 W1 N1 174.13(7) . . ?
N3 W1 P2 88.86(5) . . ?
N1 W1 P2 90.26(5) . . ?
N3 W1 P1 85.95(5) . . ?
N1 W1 P1 88.18(5) . . ?
P2 W1 P1 80.336(17) . . ?
N3 W1 P4 93.92(5) . . ?
N1 W1 P4 91.95(5) . . ?
P2 W1 P4 100.198(17) . . ?
P1 W1 P4 179.447(17) . . ?
N3 W1 P3 88.58(5) . . ?
N1 W1 P3 92.34(5) . . ?
P2 W1 P3 177.379(18) . . ?
P1 W1 P3 100.061(18) . . ?
P4 W1 P3 79.398(17) . . ?

_refine_diff_density_max         0.918
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.072




####################################################################### 
# 
# 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_20230913LeonN
_database_code_depnum_ccdc_archive 'CCDC 2346956'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;

_cell_length_a                   13.44705(13)
_cell_length_b                   13.61546(15)
_cell_length_c                   24.0453(2)
_cell_angle_alpha                75.1197(9)
_cell_angle_beta                 82.0640(9)
_cell_angle_gamma                76.0014(9)
_cell_volume                     4114.84(8)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.2130 0.2455 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
W -5.4734 5.5774 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C149 H214 Al4 F20 N50 P9 W2 
# Dc =      3.10 Fooo =   3946.00 Mu =     86.78 M =   3840.03
# Found Formula = C75 H52 Al2 F30 N4 P4 W1 
# Dc =      1.57 FOOO =   1920.00 Mu =     45.53 M =   1940.91

_chemical_formula_sum            'C75 H52 Al2 F30 N4 P4 W1'
_chemical_formula_moiety         'C68 H44 Al2 F30 N4 P4 W, C7 H8'
_chemical_compound_source        .
_chemical_formula_weight         1940.91


_cell_measurement_reflns_used    54216
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      78.89
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1920
_exptl_absorpt_coefficient_mu    4.553

# Sheldrick geometric approximatio 0.63 0.91 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)
;
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.91

_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_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_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 (Sheldrick, 2015)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            85784
_diffrn_reflns_av_unetI/netI     0.048
_reflns_number_total             17520
_diffrn_reflns_av_R_equivalents  0.049
# Number of reflections without Friedels Law is 24163 
# Number of reflections with Friedels Law is 17520 
# Theoretical number of reflections is about 17988 


_diffrn_reflns_theta_min         3.398
_diffrn_reflns_theta_max         80.139
_diffrn_measured_fraction_theta_max 0.973

_diffrn_reflns_theta_full        72.926
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_reflns_limit_h_min              -16
_reflns_limit_h_max              17
_reflns_limit_k_min              -16
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              30

_oxford_diffrn_Wilson_B_factor   2.17
_oxford_diffrn_Wilson_scale      1.20

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.30
_refine_diff_density_max         2.01


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         17491
_oxford_refine_ls_R_factor_ref   0.0479
_refine_ls_R_factor_all          0.0479
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_all         0.1211
_refine_ls_goodness_of_fit_ref   0.9973
_refine_ls_shift/su_max          0.0009948
_refine_ls_shift/su_mean         0.0000441


# Computed with I/sigma = -10 
_oxford_reflns_number_all        17491
_oxford_refine_ls_R_factor_all   0.0479
_oxford_refine_ls_wR_factor_all  0.1211

# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                16374
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_gt          0.1188


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² +16.02P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
W1 W 0.878467(12) 0.274156(11) 0.722419(7) 0.0231 1.0000 Uani . . . . . .
P2 P 0.92665(7) 0.30153(7) 0.61474(4) 0.0237 1.0000 Uani . . . . . .
C3 C 0.9791(3) 0.1748(3) 0.59740(18) 0.0296 1.0000 Uani . . . . . .
C4 C 0.8423(3) 0.3685(3) 0.55667(17) 0.0279 1.0000 Uani . . . . . .
C5 C 0.8254(3) 0.4770(3) 0.53723(17) 0.0291 1.0000 Uani . . . . . .
C6 C 0.7609(3) 0.5285(3) 0.4937(2) 0.0351 1.0000 Uani . . . . . .
C7 C 0.7118(3) 0.4734(3) 0.46896(19) 0.0371 1.0000 Uani . . . . . .
C8 C 0.7288(3) 0.3658(3) 0.4876(2) 0.0367 1.0000 Uani . . . . . .
C9 C 0.7932(3) 0.3138(3) 0.53116(19) 0.0323 1.0000 Uani . . . . . .
P3 P 0.87482(7) 0.46239(7) 0.72549(4) 0.0271 1.0000 Uani . . . . . .
C11 C 0.9929(3) 0.4705(3) 0.75149(19) 0.0335 1.0000 Uani . . . . . .
C12 C 0.8640(3) 0.5689(3) 0.66077(18) 0.0287 1.0000 Uani . . . . . .
C13 C 0.7670(3) 0.6202(3) 0.64161(19) 0.0310 1.0000 Uani . . . . . .
C14 C 0.7574(3) 0.7027(3) 0.5934(2) 0.0357 1.0000 Uani . . . . . .
C15 C 0.8435(4) 0.7339(3) 0.5630(2) 0.0405 1.0000 Uani . . . . . .
C16 C 0.9404(3) 0.6837(3) 0.5809(2) 0.0396 1.0000 Uani . . . . . .
C17 C 0.9498(3) 0.6020(3) 0.6301(2) 0.0331 1.0000 Uani . . . . . .
C18 C 0.7774(4) 0.5202(3) 0.7756(2) 0.0379 1.0000 Uani . . . . . .
P1 P 0.68447(7) 0.30096(7) 0.71240(5) 0.0294 1.0000 Uani . . . . . .
C20 C 0.6652(3) 0.2178(3) 0.6681(2) 0.0362 1.0000 Uani . . . . . .
C21 C 0.6057(3) 0.4278(3) 0.6810(2) 0.0329 1.0000 Uani . . . . . .
C22 C 0.5539(3) 0.4944(3) 0.7165(2) 0.0410 1.0000 Uani . . . . . .
C23 C 0.4960(3) 0.5925(3) 0.6921(3) 0.0487 1.0000 Uani . . . . . .
C24 C 0.4884(3) 0.6231(3) 0.6331(3) 0.0508 1.0000 Uani . . . . . .
C25 C 0.5373(3) 0.5577(4) 0.5981(3) 0.0466 1.0000 Uani . . . . . .
C26 C 0.5967(3) 0.4598(3) 0.6219(2) 0.0354 1.0000 Uani . . . . . .
C27 C 0.6011(3) 0.2568(4) 0.7758(2) 0.0402 1.0000 Uani . . . . . .
P4 P 0.86024(8) 0.22465(8) 0.83189(4) 0.0319 1.0000 Uani . . . . . .
C29 C 0.7426(4) 0.2548(4) 0.8773(2) 0.0471 1.0000 Uani . . . . . .
C30 C 0.8922(4) 0.0830(4) 0.8579(2) 0.0451 1.0000 Uani . . . . . .
C31 C 0.9497(3) 0.2645(3) 0.86731(18) 0.0355 1.0000 Uani . . . . . .
C32 C 0.9177(4) 0.3436(4) 0.8972(2) 0.0448 1.0000 Uani . . . . . .
C33 C 0.9886(6) 0.3742(5) 0.9227(2) 0.0625 1.0000 Uani . . . . . .
C34 C 1.0905(6) 0.3267(6) 0.9188(3) 0.0715 1.0000 Uani . . . . . .
C35 C 1.1237(4) 0.2478(6) 0.8900(2) 0.0603 1.0000 Uani . . . . . .
C36 C 1.0533(4) 0.2162(4) 0.8644(2) 0.0435 1.0000 Uani . . . . . .
N1 N 0.8840(2) 0.1312(2) 0.72463(13) 0.0245 1.0000 Uani . . . . . .
N2 N 0.8884(2) 0.0451(2) 0.72633(15) 0.0288 1.0000 Uani . . . . . .
Al1 Al 0.90497(8) -0.09090(8) 0.71303(5) 0.0273 1.0000 Uani . . . . . .
C40 C 0.7717(3) -0.0893(3) 0.68428(19) 0.0321 1.0000 Uani . . . . . .
C41 C 0.7361(3) -0.0199(3) 0.63445(19) 0.0314 1.0000 Uani . . . . . .
F42 F 0.79239(19) 0.04971(18) 0.60442(11) 0.0364 1.0000 Uani . . . . . .
C43 C 0.6445(3) -0.0141(3) 0.6128(2) 0.0359 1.0000 Uani . . . . . .
F44 F 0.6159(2) 0.0552(2) 0.56401(12) 0.0468 1.0000 Uani . . . . . .
C45 C 0.5820(3) -0.0795(4) 0.6425(2) 0.0412 1.0000 Uani . . . . . .
F46 F 0.4921(2) -0.0753(3) 0.62328(15) 0.0581 1.0000 Uani . . . . . .
C47 C 0.6123(3) -0.1504(3) 0.6927(2) 0.0394 1.0000 Uani . . . . . .
C48 C 0.7060(3) -0.1541(3) 0.7122(2) 0.0348 1.0000 Uani . . . . . .
F49 F 0.7313(2) -0.22624(18) 0.76127(12) 0.0431 1.0000 Uani . . . . . .
F50 F 0.5523(2) -0.2151(2) 0.72226(15) 0.0546 1.0000 Uani . . . . . .
C51 C 0.9251(3) -0.1904(3) 0.78989(18) 0.0323 1.0000 Uani . . . . . .
C52 C 1.0026(3) -0.2786(3) 0.80024(18) 0.0337 1.0000 Uani . . . . . .
F53 F 1.06783(19) -0.30690(18) 0.75616(11) 0.0379 1.0000 Uani . . . . . .
C54 C 1.0178(4) -0.3441(3) 0.8541(2) 0.0428 1.0000 Uani . . . . . .
F55 F 1.0958(3) -0.4287(2) 0.86107(14) 0.0588 1.0000 Uani . . . . . .
C56 C 0.9523(5) -0.3224(4) 0.9005(2) 0.0503 1.0000 Uani . . . . . .
F57 F 0.9649(3) -0.3857(3) 0.95342(13) 0.0729 1.0000 Uani . . . . . .
C58 C 0.8723(5) -0.2366(4) 0.8927(2) 0.0496 1.0000 Uani . . . . . .
C59 C 0.8608(4) -0.1738(3) 0.8381(2) 0.0386 1.0000 Uani . . . . . .
F60 F 0.7794(2) -0.09107(19) 0.83209(13) 0.0464 1.0000 Uani . . . . . .
F61 F 0.8065(3) -0.2167(3) 0.93785(14) 0.0702 1.0000 Uani . . . . . .
C62 C 1.0316(3) -0.1061(3) 0.65947(19) 0.0313 1.0000 Uani . . . . . .
C63 C 1.1265(3) -0.1222(3) 0.6804(2) 0.0377 1.0000 Uani . . . . . .
F64 F 1.1299(2) -0.1229(2) 0.73639(14) 0.0486 1.0000 Uani . . . . . .
C65 C 1.2198(3) -0.1391(3) 0.6485(3) 0.0492 1.0000 Uani . . . . . .
F66 F 1.3087(2) -0.1570(3) 0.6729(2) 0.0752 1.0000 Uani . . . . . .
C67 C 1.2207(4) -0.1357(4) 0.5912(3) 0.0597 1.0000 Uani . . . . . .
F68 F 1.3100(3) -0.1516(3) 0.5590(2) 0.0898 1.0000 Uani . . . . . .
C69 C 1.1288(5) -0.1165(3) 0.5672(2) 0.0568 1.0000 Uani . . . . . .
C70 C 1.0372(4) -0.1040(3) 0.6015(2) 0.0393 1.0000 Uani . . . . . .
F71 F 0.9508(3) -0.0891(2) 0.57513(12) 0.0522 1.0000 Uani . . . . . .
F72 F 1.1283(4) -0.1109(3) 0.51048(15) 0.0882 1.0000 Uani . . . . . .
N3 N 1.0239(2) 0.2474(2) 0.72457(13) 0.0239 1.0000 Uani . . . . . .
N4 N 1.1120(2) 0.2319(2) 0.72372(15) 0.0281 1.0000 Uani . . . . . .
Al2 Al 1.25665(8) 0.20773(8) 0.72323(5) 0.0279 1.0000 Uani . . . . . .
C76 C 1.3179(3) 0.2036(3) 0.64281(18) 0.0292 1.0000 Uani . . . . . .
C77 C 1.2915(3) 0.1399(3) 0.61330(19) 0.0328 1.0000 Uani . . . . . .
F78 F 1.21992(19) 0.08417(19) 0.63857(12) 0.0393 1.0000 Uani . . . . . .
C79 C 1.3353(3) 0.1280(3) 0.5595(2) 0.0379 1.0000 Uani . . . . . .
F80 F 1.3062(2) 0.0655(2) 0.53275(13) 0.0488 1.0000 Uani . . . . . .
C81 C 1.4105(3) 0.1810(3) 0.5330(2) 0.0384 1.0000 Uani . . . . . .
F82 F 1.4567(2) 0.1686(2) 0.48153(12) 0.0518 1.0000 Uani . . . . . .
C83 C 1.4408(3) 0.2448(3) 0.5608(2) 0.0366 1.0000 Uani . . . . . .
C84 C 1.3933(3) 0.2554(3) 0.61410(19) 0.0315 1.0000 Uani . . . . . .
F85 F 1.42492(18) 0.32086(18) 0.63832(12) 0.0380 1.0000 Uani . . . . . .
F86 F 1.5153(2) 0.2958(2) 0.53551(13) 0.0484 1.0000 Uani . . . . . .
C87 C 1.2792(3) 0.3306(3) 0.74649(19) 0.0329 1.0000 Uani . . . . . .
C88 C 1.3188(3) 0.3318(4) 0.7963(2) 0.0395 1.0000 Uani . . . . . .
F89 F 1.3534(2) 0.2402(2) 0.83386(12) 0.0484 1.0000 Uani . . . . . .
C90 C 1.3271(4) 0.4218(5) 0.8099(2) 0.0499 1.0000 Uani . . . . . .
F91 F 1.3661(3) 0.4174(3) 0.85927(16) 0.0698 1.0000 Uani . . . . . .
C92 C 1.2951(4) 0.5166(4) 0.7730(3) 0.0508 1.0000 Uani . . . . . .
F93 F 1.3021(3) 0.6039(3) 0.78630(19) 0.0716 1.0000 Uani . . . . . .
C94 C 1.2576(4) 0.5204(3) 0.7221(2) 0.0443 1.0000 Uani . . . . . .
C95 C 1.2504(3) 0.4286(3) 0.7102(2) 0.0362 1.0000 Uani . . . . . .
F96 F 1.21029(19) 0.43622(18) 0.66045(11) 0.0384 1.0000 Uani . . . . . .
F97 F 1.2294(2) 0.6117(2) 0.68426(16) 0.0574 1.0000 Uani . . . . . .
C98 C 1.3017(3) 0.0668(3) 0.77332(18) 0.0325 1.0000 Uani . . . . . .
C99 C 1.2403(3) -0.0047(3) 0.79732(19) 0.0349 1.0000 Uani . . . . . .
F100 F 1.1387(2) 0.02274(19) 0.79255(12) 0.0420 1.0000 Uani . . . . . .
C101 C 1.2781(4) -0.1056(3) 0.8268(2) 0.0456 1.0000 Uani . . . . . .
F102 F 1.2153(3) -0.1717(2) 0.84857(15) 0.0622 1.0000 Uani . . . . . .
C103 C 1.3809(5) -0.1377(4) 0.8333(2) 0.0512 1.0000 Uani . . . . . .
F104 F 1.4195(3) -0.2352(3) 0.86187(16) 0.0786 1.0000 Uani . . . . . .
C105 C 1.4460(4) -0.0700(4) 0.8112(2) 0.0520 1.0000 Uani . . . . . .
C106 C 1.4050(3) 0.0296(3) 0.7815(2) 0.0385 1.0000 Uani . . . . . .
F107 F 1.4709(2) 0.0938(2) 0.75808(14) 0.0521 1.0000 Uani . . . . . .
F108 F 1.5472(2) -0.1005(3) 0.81818(16) 0.0694 1.0000 Uani . . . . . .
C109 C 0.6458(11) 0.5997(9) 0.9020(5) 0.1336 1.0000 Uani . . . . . .
C110 C 0.5729(12) 0.5471(15) 0.8924(5) 0.1499 1.0000 Uani . . . . . .
C111 C 0.5608(7) 0.4607(12) 0.9282(6) 0.1324 1.0000 Uani . . . . . .
C112 C 0.6160(5) 0.4194(5) 0.9751(4) 0.0722 1.0000 Uani . . . . . .
C113 C 0.6864(4) 0.4661(4) 0.9874(3) 0.0562 1.0000 Uani . . . . . .
C114 C 0.7428(6) 0.4200(7) 1.0397(3) 0.0839 1.0000 Uani . . . . . .
C115 C 0.7017(7) 0.5577(5) 0.9503(4) 0.0872 1.0000 Uani . . . . . .
C2 C 1.0376(3) 0.3620(3) 0.58954(17) 0.0292 1.0000 Uani . . . . . .
H31 H 0.9977 0.1841 0.5571 0.0354 1.0000 Uiso . . . . . .
H32 H 1.0386 0.1405 0.6179 0.0354 1.0000 Uiso . . . . . .
H33 H 0.9291 0.1331 0.6084 0.0354 1.0000 Uiso . . . . . .
H51 H 0.8580 0.5149 0.5547 0.0338 1.0000 Uiso . . . . . .
H61 H 0.7503 0.6030 0.4807 0.0391 1.0000 Uiso . . . . . .
H71 H 0.6663 0.5094 0.4389 0.0432 1.0000 Uiso . . . . . .
H81 H 0.6966 0.3268 0.4700 0.0423 1.0000 Uiso . . . . . .
H91 H 0.8041 0.2394 0.5444 0.0371 1.0000 Uiso . . . . . .
H111 H 0.9909 0.5407 0.7524 0.0385 1.0000 Uiso . . . . . .
H112 H 1.0011 0.4277 0.7894 0.0385 1.0000 Uiso . . . . . .
H113 H 1.0508 0.4479 0.7265 0.0385 1.0000 Uiso . . . . . .
H131 H 0.7070 0.5977 0.6619 0.0362 1.0000 Uiso . . . . . .
H141 H 0.6901 0.7387 0.5813 0.0426 1.0000 Uiso . . . . . .
H151 H 0.8372 0.7907 0.5293 0.0461 1.0000 Uiso . . . . . .
H161 H 1.0010 0.7041 0.5599 0.0464 1.0000 Uiso . . . . . .
H171 H 1.0168 0.5683 0.6427 0.0392 1.0000 Uiso . . . . . .
H181 H 0.7834 0.5897 0.7731 0.0436 1.0000 Uiso . . . . . .
H182 H 0.7870 0.4806 0.8140 0.0436 1.0000 Uiso . . . . . .
H183 H 0.7107 0.5215 0.7661 0.0436 1.0000 Uiso . . . . . .
H201 H 0.5937 0.2272 0.6646 0.0440 1.0000 Uiso . . . . . .
H202 H 0.6917 0.1467 0.6862 0.0440 1.0000 Uiso . . . . . .
H203 H 0.6999 0.2345 0.6311 0.0440 1.0000 Uiso . . . . . .
H221 H 0.5569 0.4720 0.7579 0.0471 1.0000 Uiso . . . . . .
H231 H 0.4623 0.6400 0.7159 0.0549 1.0000 Uiso . . . . . .
H241 H 0.4479 0.6909 0.6171 0.0560 1.0000 Uiso . . . . . .
H251 H 0.5313 0.5800 0.5574 0.0525 1.0000 Uiso . . . . . .
H261 H 0.6311 0.4147 0.5969 0.0403 1.0000 Uiso . . . . . .
H271 H 0.5317 0.2714 0.7660 0.0472 1.0000 Uiso . . . . . .
H272 H 0.6036 0.2912 0.8053 0.0472 1.0000 Uiso . . . . . .
H273 H 0.6228 0.1834 0.7904 0.0472 1.0000 Uiso . . . . . .
H291 H 0.7554 0.2279 0.9168 0.0544 1.0000 Uiso . . . . . .
H292 H 0.7178 0.3282 0.8704 0.0544 1.0000 Uiso . . . . . .
H293 H 0.6914 0.2243 0.8687 0.0544 1.0000 Uiso . . . . . .
H301 H 0.8855 0.0642 0.8987 0.0533 1.0000 Uiso . . . . . .
H302 H 0.9614 0.0558 0.8445 0.0533 1.0000 Uiso . . . . . .
H303 H 0.8473 0.0523 0.8433 0.0533 1.0000 Uiso . . . . . .
H321 H 0.8463 0.3768 0.9000 0.0520 1.0000 Uiso . . . . . .
H331 H 0.9650 0.4295 0.9434 0.0714 1.0000 Uiso . . . . . .
H341 H 1.1394 0.3488 0.9361 0.0775 1.0000 Uiso . . . . . .
H351 H 1.1960 0.2157 0.8868 0.0692 1.0000 Uiso . . . . . .
H361 H 1.0766 0.1604 0.8442 0.0498 1.0000 Uiso . . . . . .
H1091 H 0.6435 0.6578 0.8699 0.1199 1.0000 Uiso . . . . . .
H1121 H 0.6066 0.3539 1.0024 0.0843 1.0000 Uiso . . . . . .
H1141 H 0.7904 0.4626 1.0422 0.0985 1.0000 Uiso . . . . . .
H1142 H 0.6974 0.4167 1.0740 0.0985 1.0000 Uiso . . . . . .
H1143 H 0.7828 0.3520 1.0395 0.0985 1.0000 Uiso . . . . . .
H1151 H 0.7498 0.5964 0.9552 0.0945 1.0000 Uiso . . . . . .
H21 H 1.0513 0.3702 0.5487 0.0441 1.0000 Uiso . . . . . .
H22 H 1.0967 0.3199 0.6079 0.0441 1.0000 Uiso . . . . . .
H23 H 1.0237 0.4290 0.5980 0.0441 1.0000 Uiso . . . . . .
H1101 H 0.5281 0.5628 0.8625 0.1185 1.0000 Uiso . . . . . .
H1111 H 0.5085 0.4201 0.9236 0.1229 1.0000 Uiso . . . . . .

_refine_ls_extinction_coef       50(5)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          1.347(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 . P2 . 2.5338(10) yes
W1 . P3 . 2.5714(9) yes
W1 . P1 . 2.5815(10) yes
W1 . P4 . 2.5364(10) yes
W1 . N1 . 1.917(3) yes
W1 . N3 . 1.906(3) yes
P2 . C3 . 1.829(4) yes
P2 . C4 . 1.830(4) yes
P2 . C2 . 1.833(4) yes
C3 . H31 . 0.949 no
C3 . H32 . 0.954 no
C3 . H33 . 0.951 no
C4 . C5 . 1.402(5) yes
C4 . C9 . 1.398(5) yes
C5 . C6 . 1.385(5) yes
C5 . H51 . 0.952 no
C6 . C7 . 1.389(6) yes
C6 . H61 . 0.963 no
C7 . C8 . 1.389(6) yes
C7 . H71 . 0.965 no
C8 . C9 . 1.386(6) yes
C8 . H81 . 0.963 no
C9 . H91 . 0.961 no
P3 . C11 . 1.822(4) yes
P3 . C12 . 1.830(4) yes
P3 . C18 . 1.827(4) yes
C11 . H111 . 0.955 no
C11 . H112 . 0.953 no
C11 . H113 . 0.955 no
C12 . C13 . 1.400(5) yes
C12 . C17 . 1.387(6) yes
C13 . C14 . 1.388(6) yes
C13 . H131 . 0.957 no
C14 . C15 . 1.377(6) yes
C14 . H141 . 0.964 no
C15 . C16 . 1.388(6) yes
C15 . H151 . 0.963 no
C16 . C17 . 1.396(6) yes
C16 . H161 . 0.959 no
C17 . H171 . 0.958 no
C18 . H181 . 0.955 no
C18 . H182 . 0.951 no
C18 . H183 . 0.950 no
P1 . C20 . 1.822(5) yes
P1 . C21 . 1.828(4) yes
P1 . C27 . 1.824(5) yes
C20 . H201 . 0.951 no
C20 . H202 . 0.956 no
C20 . H203 . 0.945 no
C21 . C22 . 1.401(6) yes
C21 . C26 . 1.388(7) yes
C22 . C23 . 1.398(6) yes
C22 . H221 . 0.968 no
C23 . C24 . 1.383(9) yes
C23 . H231 . 0.963 no
C24 . C25 . 1.373(8) yes
C24 . H241 . 0.963 no
C25 . C26 . 1.401(6) yes
C25 . H251 . 0.956 no
C26 . H261 . 0.963 no
C27 . H271 . 0.955 no
C27 . H272 . 0.952 no
C27 . H273 . 0.955 no
P4 . C29 . 1.817(5) yes
P4 . C30 . 1.830(5) yes
P4 . C31 . 1.818(5) yes
C29 . H291 . 0.951 no
C29 . H292 . 0.953 no
C29 . H293 . 0.954 no
C30 . H301 . 0.946 no
C30 . H302 . 0.958 no
C30 . H303 . 0.959 no
C31 . C32 . 1.396(6) yes
C31 . C36 . 1.390(6) yes
C32 . C33 . 1.394(8) yes
C32 . H321 . 0.959 no
C33 . C34 . 1.368(10) yes
C33 . H331 . 0.975 no
C34 . C35 . 1.377(10) yes
C34 . H341 . 0.966 no
C35 . C36 . 1.398(7) yes
C35 . H351 . 0.966 no
C36 . H361 . 0.970 no
N1 . N2 . 1.149(4) yes
N2 . Al1 . 1.915(3) yes
Al1 . C40 . 2.001(4) yes
Al1 . C51 . 2.000(4) yes
Al1 . C62 . 1.990(4) yes
C40 . C41 . 1.384(6) yes
C40 . C48 . 1.386(6) yes
C41 . F42 . 1.356(5) yes
C41 . C43 . 1.380(6) yes
C43 . F44 . 1.339(5) yes
C43 . C45 . 1.370(7) yes
C45 . F46 . 1.336(5) yes
C45 . C47 . 1.378(7) yes
C47 . C48 . 1.388(6) yes
C47 . F50 . 1.341(5) yes
C48 . F49 . 1.352(5) yes
C51 . C52 . 1.379(6) yes
C51 . C59 . 1.381(6) yes
C52 . F53 . 1.353(5) yes
C52 . C54 . 1.380(6) yes
C54 . F55 . 1.349(5) yes
C54 . C56 . 1.370(8) yes
C56 . F57 . 1.348(5) yes
C56 . C58 . 1.376(8) yes
C58 . C59 . 1.376(7) yes
C58 . F61 . 1.343(6) yes
C59 . F60 . 1.361(5) yes
C62 . C63 . 1.383(6) yes
C62 . C70 . 1.378(6) yes
C63 . F64 . 1.352(6) yes
C63 . C65 . 1.378(6) yes
C65 . F66 . 1.345(6) yes
C65 . C67 . 1.365(9) yes
C67 . F68 . 1.338(6) yes
C67 . C69 . 1.376(10) yes
C69 . C70 . 1.385(7) yes
C69 . F72 . 1.346(7) yes
C70 . F71 . 1.348(6) yes
N3 . N4 . 1.150(4) yes
N4 . Al2 . 1.891(3) yes
Al2 . C76 . 2.004(4) yes
Al2 . C87 . 1.994(4) yes
Al2 . C98 . 1.988(4) yes
C76 . C77 . 1.384(6) yes
C76 . C84 . 1.380(6) yes
C77 . F78 . 1.352(5) yes
C77 . C79 . 1.377(6) yes
C79 . F80 . 1.344(5) yes
C79 . C81 . 1.375(7) yes
C81 . F82 . 1.338(5) yes
C81 . C83 . 1.382(7) yes
C83 . C84 . 1.376(6) yes
C83 . F86 . 1.345(5) yes
C84 . F85 . 1.354(5) yes
C87 . C88 . 1.381(6) yes
C87 . C95 . 1.392(6) yes
C88 . F89 . 1.358(5) yes
C88 . C90 . 1.379(7) yes
C90 . F91 . 1.346(6) yes
C90 . C92 . 1.374(8) yes
C92 . F93 . 1.336(5) yes
C92 . C94 . 1.371(8) yes
C94 . C95 . 1.379(6) yes
C94 . F97 . 1.342(6) yes
C95 . F96 . 1.349(5) yes
C98 . C99 . 1.390(6) yes
C98 . C106 . 1.381(6) yes
C99 . F100 . 1.338(5) yes
C99 . C101 . 1.382(6) yes
C101 . F102 . 1.341(6) yes
C101 . C103 . 1.364(8) yes
C103 . F104 . 1.342(5) yes
C103 . C105 . 1.382(8) yes
C105 . C106 . 1.379(6) yes
C105 . F108 . 1.344(6) yes
C106 . F107 . 1.360(5) yes
C109 . C110 . 1.42(2) yes
C109 . C115 . 1.390(16) yes
C109 . H1091 . 0.951 no
C110 . C111 . 1.30(2) yes
C110 . H1101 . 0.950 no
C111 . C112 . 1.357(14) yes
C111 . H1111 . 1.028 no
C112 . C113 . 1.361(9) yes
C112 . H1121 . 0.988 no
C113 . C114 . 1.477(10) yes
C113 . C115 . 1.377(9) yes
C114 . H1141 . 0.978 no
C114 . H1142 . 0.954 no
C114 . H1143 . 0.952 no
C115 . H1151 . 0.962 no
C2 . H21 . 0.956 no
C2 . H22 . 0.951 no
C2 . H23 . 0.954 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 . W1 . P3 . 94.79(3) yes
P2 . W1 . P1 . 94.06(3) yes
P3 . W1 . P1 . 96.51(3) yes
P2 . W1 . P4 . 170.02(3) yes
P3 . W1 . P4 . 89.70(3) yes
P1 . W1 . P4 . 94.28(3) yes
P2 . W1 . N1 . 88.06(9) yes
P3 . W1 . N1 . 176.59(9) yes
P1 . W1 . N1 . 85.13(9) yes
P4 . W1 . N1 . 87.20(10) yes
P2 . W1 . N3 . 82.03(9) yes
P3 . W1 . N3 . 87.22(9) yes
P1 . W1 . N3 . 174.83(9) yes
P4 . W1 . N3 . 89.31(9) yes
N1 . W1 . N3 . 91.34(12) yes
W1 . P2 . C3 . 108.95(13) yes
W1 . P2 . C4 . 127.16(13) yes
C3 . P2 . C4 . 102.29(18) yes
W1 . P2 . C2 . 114.32(13) yes
C3 . P2 . C2 . 99.65(18) yes
C4 . P2 . C2 . 100.66(17) yes
P2 . C3 . H31 . 109.8 no
P2 . C3 . H32 . 109.6 no
H31 . C3 . H32 . 109.2 no
P2 . C3 . H33 . 109.7 no
H31 . C3 . H33 . 109.5 no
H32 . C3 . H33 . 109.1 no
P2 . C4 . C5 . 120.0(3) yes
P2 . C4 . C9 . 121.4(3) yes
C5 . C4 . C9 . 118.7(4) yes
C4 . C5 . C6 . 120.4(4) yes
C4 . C5 . H51 . 119.1 no
C6 . C5 . H51 . 120.5 no
C5 . C6 . C7 . 120.5(4) yes
C5 . C6 . H61 . 119.3 no
C7 . C6 . H61 . 120.2 no
C6 . C7 . C8 . 119.5(4) yes
C6 . C7 . H71 . 120.5 no
C8 . C7 . H71 . 120.0 no
C7 . C8 . C9 . 120.3(4) yes
C7 . C8 . H81 . 120.2 no
C9 . C8 . H81 . 119.6 no
C4 . C9 . C8 . 120.7(4) yes
C4 . C9 . H91 . 119.2 no
C8 . C9 . H91 . 120.1 no
W1 . P3 . C11 . 110.76(13) yes
W1 . P3 . C12 . 122.30(13) yes
C11 . P3 . C12 . 101.34(18) yes
W1 . P3 . C18 . 117.03(15) yes
C11 . P3 . C18 . 101.5(2) yes
C12 . P3 . C18 . 101.00(19) yes
P3 . C11 . H111 . 110.1 no
P3 . C11 . H112 . 110.2 no
H111 . C11 . H112 . 108.9 no
P3 . C11 . H113 . 110.1 no
H111 . C11 . H113 . 108.7 no
H112 . C11 . H113 . 108.9 no
P3 . C12 . C13 . 119.9(3) yes
P3 . C12 . C17 . 121.7(3) yes
C13 . C12 . C17 . 118.4(4) yes
C12 . C13 . C14 . 120.5(4) yes
C12 . C13 . H131 . 119.6 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . C15 . 120.4(4) yes
C13 . C14 . H141 . 119.7 no
C15 . C14 . H141 . 119.9 no
C14 . C15 . C16 . 120.1(4) yes
C14 . C15 . H151 . 120.7 no
C16 . C15 . H151 . 119.2 no
C15 . C16 . C17 . 119.4(4) yes
C15 . C16 . H161 . 121.0 no
C17 . C16 . H161 . 119.6 no
C16 . C17 . C12 . 121.2(4) yes
C16 . C17 . H171 . 119.2 no
C12 . C17 . H171 . 119.7 no
P3 . C18 . H181 . 109.7 no
P3 . C18 . H182 . 109.8 no
H181 . C18 . H182 . 109.0 no
P3 . C18 . H183 . 109.9 no
H181 . C18 . H183 . 109.1 no
H182 . C18 . H183 . 109.4 no
W1 . P1 . C20 . 109.54(13) yes
W1 . P1 . C21 . 122.32(12) yes
C20 . P1 . C21 . 103.3(2) yes
W1 . P1 . C27 . 119.03(15) yes
C20 . P1 . C27 . 98.2(2) yes
C21 . P1 . C27 . 100.9(2) yes
P1 . C20 . H201 . 109.7 no
P1 . C20 . H202 . 109.3 no
H201 . C20 . H202 . 108.8 no
P1 . C20 . H203 . 109.9 no
H201 . C20 . H203 . 109.8 no
H202 . C20 . H203 . 109.3 no
P1 . C21 . C22 . 120.1(4) yes
P1 . C21 . C26 . 120.8(3) yes
C22 . C21 . C26 . 119.1(4) yes
C21 . C22 . C23 . 120.0(5) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 119.9 no
C22 . C23 . C24 . 120.0(5) yes
C22 . C23 . H231 . 120.7 no
C24 . C23 . H231 . 119.3 no
C23 . C24 . C25 . 120.5(4) yes
C23 . C24 . H241 . 118.9 no
C25 . C24 . H241 . 120.6 no
C24 . C25 . C26 . 120.0(5) yes
C24 . C25 . H251 . 119.5 no
C26 . C25 . H251 . 120.4 no
C25 . C26 . C21 . 120.4(4) yes
C25 . C26 . H261 . 119.4 no
C21 . C26 . H261 . 120.2 no
P1 . C27 . H271 . 110.2 no
P1 . C27 . H272 . 110.3 no
H271 . C27 . H272 . 108.8 no
P1 . C27 . H273 . 110.1 no
H271 . C27 . H273 . 108.6 no
H272 . C27 . H273 . 108.8 no
W1 . P4 . C29 . 125.76(17) yes
W1 . P4 . C30 . 110.30(16) yes
C29 . P4 . C30 . 99.6(2) yes
W1 . P4 . C31 . 115.44(14) yes
C29 . P4 . C31 . 100.5(2) yes
C30 . P4 . C31 . 101.8(2) yes
P4 . C29 . H291 . 109.9 no
P4 . C29 . H292 . 109.9 no
H291 . C29 . H292 . 109.2 no
P4 . C29 . H293 . 109.8 no
H291 . C29 . H293 . 109.1 no
H292 . C29 . H293 . 108.9 no
P4 . C30 . H301 . 110.6 no
P4 . C30 . H302 . 110.1 no
H301 . C30 . H302 . 109.1 no
P4 . C30 . H303 . 110.0 no
H301 . C30 . H303 . 109.1 no
H302 . C30 . H303 . 108.0 no
P4 . C31 . C32 . 121.9(4) yes
P4 . C31 . C36 . 119.6(4) yes
C32 . C31 . C36 . 118.5(4) yes
C31 . C32 . C33 . 120.5(5) yes
C31 . C32 . H321 . 119.2 no
C33 . C32 . H321 . 120.2 no
C32 . C33 . C34 . 120.2(6) yes
C32 . C33 . H331 . 119.5 no
C34 . C33 . H331 . 120.3 no
C33 . C34 . C35 . 120.3(5) yes
C33 . C34 . H341 . 119.9 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 120.1(6) yes
C34 . C35 . H351 . 119.6 no
C36 . C35 . H351 . 120.3 no
C35 . C36 . C31 . 120.3(5) yes
C35 . C36 . H361 . 120.2 no
C31 . C36 . H361 . 119.5 no
W1 . N1 . N2 . 179.2(3) yes
N1 . N2 . Al1 . 168.5(3) yes
N2 . Al1 . C40 . 104.67(15) yes
N2 . Al1 . C51 . 106.09(16) yes
C40 . Al1 . C51 . 111.04(18) yes
N2 . Al1 . C62 . 103.88(15) yes
C40 . Al1 . C62 . 118.18(18) yes
C51 . Al1 . C62 . 111.73(17) yes
Al1 . C40 . C41 . 121.9(3) yes
Al1 . C40 . C48 . 124.2(3) yes
C41 . C40 . C48 . 113.9(4) yes
C40 . C41 . F42 . 119.2(3) yes
C40 . C41 . C43 . 124.7(4) yes
F42 . C41 . C43 . 116.1(4) yes
C41 . C43 . F44 . 120.8(4) yes
C41 . C43 . C45 . 118.9(4) yes
F44 . C43 . C45 . 120.3(4) yes
C43 . C45 . F46 . 120.7(5) yes
C43 . C45 . C47 . 119.7(4) yes
F46 . C45 . C47 . 119.7(4) yes
C45 . C47 . C48 . 119.2(4) yes
C45 . C47 . F50 . 120.5(4) yes
C48 . C47 . F50 . 120.3(4) yes
C47 . C48 . C40 . 123.7(4) yes
C47 . C48 . F49 . 116.0(4) yes
C40 . C48 . F49 . 120.3(4) yes
Al1 . C51 . C52 . 124.6(3) yes
Al1 . C51 . C59 . 121.1(3) yes
C52 . C51 . C59 . 114.2(4) yes
C51 . C52 . F53 . 120.3(4) yes
C51 . C52 . C54 . 123.8(4) yes
F53 . C52 . C54 . 115.9(4) yes
C52 . C54 . F55 . 120.5(4) yes
C52 . C54 . C56 . 119.2(4) yes
F55 . C54 . C56 . 120.3(4) yes
C54 . C56 . F57 . 120.4(5) yes
C54 . C56 . C58 . 119.8(4) yes
F57 . C56 . C58 . 119.9(5) yes
C56 . C58 . C59 . 118.7(5) yes
C56 . C58 . F61 . 119.9(5) yes
C59 . C58 . F61 . 121.5(5) yes
C51 . C59 . C58 . 124.3(4) yes
C51 . C59 . F60 . 118.9(4) yes
C58 . C59 . F60 . 116.8(4) yes
Al1 . C62 . C63 . 119.5(3) yes
Al1 . C62 . C70 . 127.0(3) yes
C63 . C62 . C70 . 113.5(4) yes
C62 . C63 . F64 . 118.6(4) yes
C62 . C63 . C65 . 125.1(5) yes
F64 . C63 . C65 . 116.3(4) yes
C63 . C65 . F66 . 121.1(6) yes
C63 . C65 . C67 . 118.8(5) yes
F66 . C65 . C67 . 120.1(5) yes
C65 . C67 . F68 . 120.3(6) yes
C65 . C67 . C69 . 119.2(5) yes
F68 . C67 . C69 . 120.5(6) yes
C67 . C69 . C70 . 119.8(5) yes
C67 . C69 . F72 . 119.9(5) yes
C70 . C69 . F72 . 120.3(6) yes
C69 . C70 . C62 . 123.6(5) yes
C69 . C70 . F71 . 116.2(5) yes
C62 . C70 . F71 . 120.2(4) yes
W1 . N3 . N4 . 177.5(3) yes
N3 . N4 . Al2 . 179.1(3) yes
N4 . Al2 . C76 . 108.37(16) yes
N4 . Al2 . C87 . 103.67(16) yes
C76 . Al2 . C87 . 111.34(18) yes
N4 . Al2 . C98 . 106.54(16) yes
C76 . Al2 . C98 . 107.56(17) yes
C87 . Al2 . C98 . 118.82(18) yes
Al2 . C76 . C77 . 120.7(3) yes
Al2 . C76 . C84 . 124.5(3) yes
C77 . C76 . C84 . 114.6(4) yes
C76 . C77 . F78 . 118.9(4) yes
C76 . C77 . C79 . 123.9(4) yes
F78 . C77 . C79 . 117.2(4) yes
C77 . C79 . F80 . 121.3(4) yes
C77 . C79 . C81 . 119.1(4) yes
F80 . C79 . C81 . 119.6(4) yes
C79 . C81 . F82 . 120.4(4) yes
C79 . C81 . C83 . 119.5(4) yes
F82 . C81 . C83 . 120.1(4) yes
C81 . C83 . C84 . 119.1(4) yes
C81 . C83 . F86 . 119.8(4) yes
C84 . C83 . F86 . 121.1(4) yes
C76 . C84 . C83 . 123.8(4) yes
C76 . C84 . F85 . 120.1(4) yes
C83 . C84 . F85 . 116.1(4) yes
Al2 . C87 . C88 . 127.7(3) yes
Al2 . C87 . C95 . 118.4(3) yes
C88 . C87 . C95 . 113.9(4) yes
C87 . C88 . F89 . 119.2(4) yes
C87 . C88 . C90 . 123.4(5) yes
F89 . C88 . C90 . 117.4(4) yes
C88 . C90 . F91 . 120.4(5) yes
C88 . C90 . C92 . 120.0(5) yes
F91 . C90 . C92 . 119.6(5) yes
C90 . C92 . F93 . 120.1(5) yes
C90 . C92 . C94 . 119.4(4) yes
F93 . C92 . C94 . 120.5(5) yes
C92 . C94 . C95 . 118.7(5) yes
C92 . C94 . F97 . 120.6(4) yes
C95 . C94 . F97 . 120.7(5) yes
C87 . C95 . C94 . 124.5(5) yes
C87 . C95 . F96 . 118.7(4) yes
C94 . C95 . F96 . 116.8(4) yes
Al2 . C98 . C99 . 126.1(3) yes
Al2 . C98 . C106 . 118.8(3) yes
C99 . C98 . C106 . 114.7(4) yes
C98 . C99 . F100 . 120.1(4) yes
C98 . C99 . C101 . 123.5(4) yes
F100 . C99 . C101 . 116.4(4) yes
C99 . C101 . F102 . 120.9(5) yes
C99 . C101 . C103 . 118.9(5) yes
F102 . C101 . C103 . 120.1(4) yes
C101 . C103 . F104 . 120.1(5) yes
C101 . C103 . C105 . 120.5(4) yes
F104 . C103 . C105 . 119.4(5) yes
C103 . C105 . C106 . 118.5(5) yes
C103 . C105 . F108 . 120.8(5) yes
C106 . C105 . F108 . 120.6(5) yes
C98 . C106 . C105 . 123.8(5) yes
C98 . C106 . F107 . 118.5(4) yes
C105 . C106 . F107 . 117.7(4) yes
C110 . C109 . C115 . 118.9(11) yes
C110 . C109 . H1091 . 104.6 no
C115 . C109 . H1091 . 136.5 no
C109 . C110 . C111 . 119.6(11) yes
C109 . C110 . H1101 . 131.5 no
C111 . C110 . H1101 . 109.0 no
C110 . C111 . C112 . 121.5(12) yes
C110 . C111 . H1111 . 122.7 no
C112 . C111 . H1111 . 115.7 no
C111 . C112 . C113 . 122.1(10) yes
C111 . C112 . H1121 . 121.5 no
C113 . C112 . H1121 . 116.3 no
C112 . C113 . C114 . 120.4(7) yes
C112 . C113 . C115 . 118.1(7) yes
C114 . C113 . C115 . 121.4(7) yes
C113 . C114 . H1141 . 110.3 no
C113 . C114 . H1142 . 111.7 no
H1141 . C114 . H1142 . 106.8 no
C113 . C114 . H1143 . 111.9 no
H1141 . C114 . H1143 . 107.0 no
H1142 . C114 . H1143 . 108.9 no
C109 . C115 . C113 . 119.7(10) yes
C109 . C115 . H1151 . 115.9 no
C113 . C115 . H1151 . 124.3 no
P2 . C2 . H21 . 109.9 no
P2 . C2 . H22 . 110.3 no
H21 . C2 . H22 . 108.9 no
P2 . C2 . H23 . 110.1 no
H21 . C2 . H23 . 108.6 no
H22 . C2 . H23 . 109.0 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C27 . H272 . C29 . 129 0.95 2.60 3.285(8) yes
C29 . H293 . C27 . 131 0.95 2.58 3.285(8) yes
C2 . H23 . C17 . 168 0.95 2.59 3.531(8) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 1 1 x .
2 1 4 x .
0 5 1 x .
-11 -12 2 x .
13 0 -8 x .
-11 -11 3 x .
-12 -9 4 x .
-11 -13 1 x .
-5 -3 4 x .
-2 0 -4 x .
-3 0 4 x .
2 0 2 x .
2 2 1 x .
-2 -2 -1 x .
-12 -11 2 x .
-10 -11 4 x .
13 1 -8 x .
-11 -3 9 x .
15 1 -5 x .
-11 -10 4 x .
14 5 -5 x .
6 11 -6 x .
14 2 -6 x .
14 1 -7 x .
-12 -10 3 x .
-2 -2 4 x .
-14 -6 4 x .
2 2 -4 x .
0 4 -1 x .
-2 0 -2 x .
2 2 2 x .
-2 -2 -2 x .
0 1 2 x .
0 1 3 x .
0 -1 1 x .
-6 -11 6 x .
0 0 3 x .
0 0 4 x .
0 -1 2 x .
0 -1 3 x .
2 1 3 x .
0 1 4 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version =  90522) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.033 0.000 0.000 475 120 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
# end of PLATON_SQD.SQF 
