# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_20231024ArnoN-4a
_database_code_depnum_ccdc_archive 'CCDC 2403147'
_audit_update_record             
;
2024-12-13 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;


_cell_length_a                   13.61346(7)
_cell_length_b                   19.90355(10)
_cell_length_c                   16.96940(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.8476(5)
_cell_angle_gamma                90
_cell_volume                     4500.01(4)

_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'
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'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C51 H35 F7 Mo1 N6 O1 P2 
# Dc =      1.53 Fooo =   2104.00 Mu =     37.15 M =   1038.75
# Found Formula = C51 H35 F6 Mo1 N5 O2 P2 
# Dc =      1.51 FOOO =   2072.00 Mu =     36.83 M =   1021.75

_chemical_formula_sum            'C51 H35 F6 Mo N5 O2 P2'
_chemical_formula_moiety         'C51 H35 F6 Mo N5 O2 P2'
_chemical_compound_source        .
_chemical_formula_weight         1021.75


_cell_measurement_reflns_used    70105
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      79.71
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2072
_exptl_absorpt_coefficient_mu    3.683

# Sheldrick geometric approximatio 0.58 0.74 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)
;
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_T_max  0.74

_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            106885
_diffrn_reflns_av_unetI/netI     0.045
_reflns_number_total             9775
_diffrn_reflns_av_R_equivalents  0.047
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9775 
# Theoretical number of reflections is about 19739 


_diffrn_reflns_theta_min         3.466
_diffrn_reflns_theta_max         80.500
_diffrn_measured_fraction_theta_max 0.990

_diffrn_reflns_theta_full        78.890
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -17
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_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         -1.45
_refine_diff_density_max         0.86


# 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     7
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9775
_refine_ls_R_factor_ref          0.0425
_refine_ls_wR_factor_ref         0.1183
_refine_ls_goodness_of_fit_ref   0.9877
_refine_ls_shift/su_max          0.0021230
_refine_ls_shift/su_mean         0.0000350


# Computed with I/sigma = -10 
_reflns_number_all               9775
_refine_ls_R_factor_all          0.0425
_refine_ls_wR_factor_all         0.1183

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9404
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_gt          0.1173


_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 + 6.17P] 
 ,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 0.577352(13) 0.247596(8) 0.588819(10) 0.0195 1.0000 Uani . . . . . .
P1 P 0.64806(4) 0.28952(3) 0.46834(3) 0.0208 1.0000 Uani . . . . . .
P2 P 0.49931(4) 0.19860(3) 0.70015(3) 0.0202 1.0000 Uani . . . . . .
O1 O 0.75044(16) 0.24915(9) 0.74185(13) 0.0359 1.0000 Uani . . . . . .
F5 F 0.16736(12) 0.43621(8) 0.50719(12) 0.0453 1.0000 Uani . . . . . .
F4 F 0.30676(13) 0.48899(8) 0.53083(14) 0.0497 1.0000 Uani . . . . . .
N2 N 0.65641(14) 0.15796(9) 0.56246(11) 0.0215 1.0000 Uani . . . . . .
F1 F 0.93562(12) 0.08478(9) 0.57940(13) 0.0507 1.0000 Uani . . . . . .
N1 N 0.75265(14) 0.13880(10) 0.58595(12) 0.0243 1.0000 Uani . . . . . .
N3 N 0.47049(14) 0.18559(10) 0.50356(11) 0.0220 1.0000 Uani . . . . . .
N5 N 0.40587(14) 0.36101(10) 0.58841(12) 0.0243 1.0000 Uani . . . . . .
F6 F 0.24921(18) 0.44774(11) 0.62820(12) 0.0625 1.0000 Uani . . . . . .
N4 N 0.43401(13) 0.30060(9) 0.56482(11) 0.0214 1.0000 Uani . . . . . .
C28 C 0.51598(18) 0.25354(11) 0.78868(14) 0.0203 1.0000 Uani . . . . . .
C9 C 0.77779(17) 0.31933(12) 0.50010(14) 0.0233 1.0000 Uani . . . . . .
O2 O 0.65677(14) 0.39286(9) 0.63670(12) 0.0339 1.0000 Uani . . . . . .
C7 C 0.51917(18) 0.40038(12) 0.43924(15) 0.0271 1.0000 Uani . . . . . .
H7 H 0.5078 0.3926 0.4918 0.0316 1.0000 Uiso . . . . . .
C34 C 0.36297(17) 0.18844(12) 0.67433(13) 0.0225 1.0000 Uani . . . . . .
C2 C 0.62651(18) 0.33990(12) 0.61890(15) 0.0270 1.0000 Uani . . . . . .
C46 C 0.43295(19) 0.08514(12) 0.42551(15) 0.0276 1.0000 Uani . . . . . .
H46 H 0.4529 0.0423 0.4098 0.0324 1.0000 Uiso . . . . . .
C16 C 0.74436(18) 0.19119(12) 0.39049(14) 0.0263 1.0000 Uani . . . . . .
H16 H 0.8054 0.2057 0.4237 0.0308 1.0000 Uiso . . . . . .
C32 C 0.51671(18) 0.36651(12) 0.84103(15) 0.0260 1.0000 Uani . . . . . .
H32 H 0.5117 0.4136 0.8321 0.0305 1.0000 Uiso . . . . . .
C35 C 0.29951(18) 0.23712(13) 0.69542(14) 0.0249 1.0000 Uani . . . . . .
H35 H 0.3270 0.2756 0.7250 0.0290 1.0000 Uiso . . . . . .
C1 C 0.6882(2) 0.24830(12) 0.68579(16) 0.0268 1.0000 Uani . . . . . .
C12 C 0.97500(18) 0.36257(14) 0.55741(17) 0.0325 1.0000 Uani . . . . . .
H12 H 1.0419 0.3775 0.5770 0.0384 1.0000 Uiso . . . . . .
C53 C 0.26021(18) 0.43567(13) 0.55332(16) 0.0311 1.0000 Uani . . . . . .
C29 C 0.52892(17) 0.22844(12) 0.86679(14) 0.0240 1.0000 Uani . . . . . .
H29 H 0.5325 0.1814 0.8759 0.0285 1.0000 Uiso . . . . . .
C31 C 0.53045(18) 0.34149(13) 0.91875(14) 0.0265 1.0000 Uani . . . . . .
H31 H 0.5354 0.3713 0.9631 0.0312 1.0000 Uiso . . . . . .
C57 C 0.60350(17) 0.11036(11) 0.51318(13) 0.0226 1.0000 Uani . . . . . .
C6 C 0.4728(2) 0.45461(14) 0.39452(17) 0.0335 1.0000 Uani . . . . . .
H6 H 0.4296 0.4832 0.4165 0.0395 1.0000 Uiso . . . . . .
C15 C 0.65491(17) 0.22408(12) 0.39363(14) 0.0229 1.0000 Uani . . . . . .
F3 F 0.87070(18) 0.00532(15) 0.6301(2) 0.1080 1.0000 Uani . . . . . .
C102 C 0.58217(17) 0.35775(12) 0.40755(14) 0.0245 1.0000 Uani . . . . . .
C21 C 0.54295(18) 0.11621(11) 0.74163(13) 0.0238 1.0000 Uani . . . . . .
C43 C 0.37671(17) 0.20924(12) 0.47424(14) 0.0238 1.0000 Uani . . . . . .
C22 C 0.48354(18) 0.07643(12) 0.78166(15) 0.0275 1.0000 Uani . . . . . .
H22 H 0.4175 0.0906 0.7838 0.0324 1.0000 Uiso . . . . . .
C47 C 0.49946(17) 0.12506(11) 0.47946(13) 0.0224 1.0000 Uani . . . . . .
C59 C 0.75968(18) 0.07926(12) 0.54974(15) 0.0265 1.0000 Uani . . . . . .
C13 C 0.9142(2) 0.39586(13) 0.49440(17) 0.0328 1.0000 Uani . . . . . .
H13 H 0.9395 0.4336 0.4706 0.0388 1.0000 Uiso . . . . . .
C51 C 0.31241(17) 0.37152(12) 0.54463(15) 0.0260 1.0000 Uani . . . . . .
C58 C 0.66797(18) 0.05819(12) 0.50341(14) 0.0259 1.0000 Uani . . . . . .
H58 H 0.6532 0.0182 0.4729 0.0303 1.0000 Uiso . . . . . .
C44 C 0.30782(17) 0.17197(13) 0.41884(14) 0.0269 1.0000 Uani . . . . . .
H44 H 0.2425 0.1889 0.3979 0.0317 1.0000 Uiso . . . . . .
C38 C 0.2179(2) 0.12508(14) 0.60845(16) 0.0328 1.0000 Uani . . . . . .
H38 H 0.1900 0.0867 0.5788 0.0390 1.0000 Uiso . . . . . .
C14 C 0.81505(18) 0.37482(12) 0.46561(16) 0.0282 1.0000 Uani . . . . . .
H14 H 0.7734 0.3982 0.4225 0.0332 1.0000 Uiso . . . . . .
C45 C 0.33712(18) 0.10959(13) 0.39521(15) 0.0289 1.0000 Uani . . . . . .
H45 H 0.2910 0.0834 0.3580 0.0345 1.0000 Uiso . . . . . .
C39 C 0.32110(18) 0.13269(12) 0.62965(15) 0.0281 1.0000 Uani . . . . . .
H39 H 0.3636 0.0999 0.6135 0.0328 1.0000 Uiso . . . . . .
C48 C 0.35899(17) 0.27428(12) 0.50675(14) 0.0238 1.0000 Uani . . . . . .
C30 C 0.53670(18) 0.27266(13) 0.93162(14) 0.0274 1.0000 Uani . . . . . .
H30 H 0.5461 0.2554 0.9849 0.0322 1.0000 Uiso . . . . . .
C52 C 0.27920(17) 0.31922(13) 0.49206(15) 0.0264 1.0000 Uani . . . . . .
H52 H 0.2169 0.3152 0.4551 0.0313 1.0000 Uiso . . . . . .
C36 C 0.19640(19) 0.22961(15) 0.67348(15) 0.0296 1.0000 Uani . . . . . .
H36 H 0.1537 0.2631 0.6879 0.0350 1.0000 Uiso . . . . . .
C33 C 0.51023(17) 0.32315(12) 0.77616(14) 0.0245 1.0000 Uani . . . . . .
H33 H 0.5019 0.3406 0.7231 0.0287 1.0000 Uiso . . . . . .
C26 C 0.63935(19) 0.09415(13) 0.73868(15) 0.0291 1.0000 Uani . . . . . .
H26 H 0.6805 0.1203 0.7115 0.0345 1.0000 Uiso . . . . . .
C25 C 0.6758(2) 0.03391(14) 0.77567(17) 0.0346 1.0000 Uani . . . . . .
H25 H 0.7418 0.0194 0.7734 0.0412 1.0000 Uiso . . . . . .
C20 C 0.56573(18) 0.20303(12) 0.34336(14) 0.0262 1.0000 Uani . . . . . .
H20 H 0.5047 0.2261 0.3441 0.0311 1.0000 Uiso . . . . . .
C19 C 0.56622(19) 0.14864(13) 0.29221(14) 0.0296 1.0000 Uani . . . . . .
H19 H 0.5054 0.1341 0.2586 0.0350 1.0000 Uiso . . . . . .
C17 C 0.74410(19) 0.13717(13) 0.33865(16) 0.0308 1.0000 Uani . . . . . .
H17 H 0.8053 0.1150 0.3366 0.0364 1.0000 Uiso . . . . . .
C11 C 0.93847(18) 0.30740(14) 0.59171(16) 0.0301 1.0000 Uani . . . . . .
H11 H 0.9805 0.2841 0.6347 0.0354 1.0000 Uiso . . . . . .
C5 C 0.4899(2) 0.46656(14) 0.31835(18) 0.0380 1.0000 Uani . . . . . .
H5 H 0.4589 0.5038 0.2879 0.0449 1.0000 Uiso . . . . . .
C3 C 0.5981(2) 0.37002(13) 0.32954(15) 0.0316 1.0000 Uani . . . . . .
H3 H 0.6404 0.3411 0.3068 0.0374 1.0000 Uiso . . . . . .
C24 C 0.6171(2) -0.00475(13) 0.81554(15) 0.0320 1.0000 Uani . . . . . .
H24 H 0.6422 -0.0456 0.8407 0.0379 1.0000 Uiso . . . . . .
C10 C 0.84050(17) 0.28588(12) 0.56374(15) 0.0262 1.0000 Uani . . . . . .
H10 H 0.8159 0.2480 0.5878 0.0308 1.0000 Uiso . . . . . .
C18 C 0.6546(2) 0.11535(13) 0.29019(16) 0.0324 1.0000 Uani . . . . . .
H18 H 0.6546 0.0777 0.2556 0.0381 1.0000 Uiso . . . . . .
C37 C 0.15493(18) 0.17332(14) 0.63051(15) 0.0308 1.0000 Uani . . . . . .
H37 H 0.0842 0.1680 0.6165 0.0366 1.0000 Uiso . . . . . .
C62 C 0.8574(2) 0.04447(14) 0.5643(2) 0.0384 1.0000 Uani . . . . . .
C4 C 0.5522(2) 0.42423(15) 0.28603(17) 0.0385 1.0000 Uani . . . . . .
H4 H 0.5635 0.4325 0.2335 0.0456 1.0000 Uiso . . . . . .
C23 C 0.5206(2) 0.01684(13) 0.81822(15) 0.0306 1.0000 Uani . . . . . .
H23 H 0.4797 -0.0096 0.8453 0.0359 1.0000 Uiso . . . . . .
F20 F 0.8596(6) -0.0068(3) 0.5208(5) 0.0769 0.5000 Uani . U . . . .
F21 F 0.8754(5) 0.0205(4) 0.4892(5) 0.0693 0.5000 Uani . U . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.95(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
Mo1 . P1 . 2.5712(6) yes
Mo1 . P2 . 2.5442(6) yes
Mo1 . N2 . 2.1769(18) yes
Mo1 . N3 . 2.2064(18) yes
Mo1 . N4 . 2.1818(18) yes
Mo1 . C2 . 1.986(2) yes
Mo1 . C1 . 1.991(3) yes
P1 . C9 . 1.836(2) yes
P1 . C15 . 1.833(2) yes
P1 . C102 . 1.826(2) yes
P2 . C28 . 1.834(2) yes
P2 . C34 . 1.829(2) yes
P2 . C21 . 1.835(2) yes
O1 . C1 . 1.137(3) yes
F5 . C53 . 1.343(3) yes
F4 . C53 . 1.331(3) yes
N2 . N1 . 1.344(3) yes
N2 . C57 . 1.367(3) yes
F1 . C62 . 1.316(3) yes
N1 . C59 . 1.347(3) yes
N3 . C43 . 1.356(3) yes
N3 . C47 . 1.357(3) yes
N5 . N4 . 1.348(3) yes
N5 . C51 . 1.351(3) yes
F6 . C53 . 1.331(3) yes
N4 . C48 . 1.369(3) yes
C28 . C29 . 1.393(3) yes
C28 . C33 . 1.402(3) yes
C9 . C14 . 1.393(3) yes
C9 . C10 . 1.400(3) yes
O2 . C2 . 1.149(3) yes
C7 . H7 . 0.949 no
C7 . C6 . 1.394(3) yes
C7 . C102 . 1.391(3) yes
C34 . C35 . 1.393(3) yes
C34 . C39 . 1.398(3) yes
C46 . H46 . 0.950 no
C46 . C47 . 1.396(3) yes
C46 . C45 . 1.388(4) yes
C16 . H16 . 0.949 no
C16 . C15 . 1.393(3) yes
C16 . C17 . 1.389(3) yes
C32 . H32 . 0.950 no
C32 . C31 . 1.386(3) yes
C32 . C33 . 1.387(3) yes
C35 . H35 . 0.950 no
C35 . C36 . 1.384(3) yes
C12 . H12 . 0.950 no
C12 . C13 . 1.380(4) yes
C12 . C11 . 1.382(4) yes
C53 . C51 . 1.483(3) yes
C29 . H29 . 0.949 no
C29 . C30 . 1.396(3) yes
C31 . H31 . 0.950 no
C31 . C30 . 1.387(4) yes
C57 . C47 . 1.444(3) yes
C57 . C58 . 1.391(3) yes
C6 . H6 . 0.949 no
C6 . C5 . 1.380(4) yes
C15 . C20 . 1.397(3) yes
F3 . C62 . 1.343(4) yes
C102 . C3 . 1.406(3) yes
C21 . C22 . 1.403(3) yes
C21 . C26 . 1.394(3) yes
C43 . C44 . 1.397(3) yes
C43 . C48 . 1.447(3) yes
C22 . H22 . 0.950 no
C22 . C23 . 1.385(3) yes
C59 . C58 . 1.396(3) yes
C59 . C62 . 1.475(3) yes
C13 . H13 . 0.950 no
C13 . C14 . 1.401(3) yes
C51 . C52 . 1.385(4) yes
C58 . H58 . 0.949 no
C44 . H44 . 0.949 no
C44 . C45 . 1.388(4) yes
C38 . H38 . 0.950 no
C38 . C39 . 1.385(4) yes
C38 . C37 . 1.389(4) yes
C14 . H14 . 0.949 no
C45 . H45 . 0.949 no
C39 . H39 . 0.950 no
C48 . C52 . 1.390(3) yes
C30 . H30 . 0.950 no
C52 . H52 . 0.949 no
C36 . H36 . 0.948 no
C36 . C37 . 1.392(4) yes
C33 . H33 . 0.950 no
C26 . H26 . 0.951 no
C26 . C25 . 1.396(4) yes
C25 . H25 . 0.951 no
C25 . C24 . 1.383(4) yes
C20 . H20 . 0.951 no
C20 . C19 . 1.388(4) yes
C19 . H19 . 0.949 no
C19 . C18 . 1.381(4) yes
C17 . H17 . 0.950 no
C17 . C18 . 1.392(4) yes
C11 . H11 . 0.950 no
C11 . C10 . 1.388(3) yes
C5 . H5 . 0.950 no
C5 . C4 . 1.387(4) yes
C3 . H3 . 0.950 no
C3 . C4 . 1.382(4) yes
C24 . H24 . 0.948 no
C24 . C23 . 1.392(4) yes
C10 . H10 . 0.950 no
C18 . H18 . 0.951 no
C37 . H37 . 0.949 no
C62 . F20 . 1.264(8) yes
C62 . F21 . 1.429(8) yes
C4 . H4 . 0.950 no
C23 . H23 . 0.950 no
F20 . F21 . 0.822(9) 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
P1 . Mo1 . P2 . 175.152(18) yes
P1 . Mo1 . N2 . 79.68(5) yes
P2 . Mo1 . N2 . 97.93(5) yes
P1 . Mo1 . N3 . 87.95(5) yes
P2 . Mo1 . N3 . 87.30(5) yes
N2 . Mo1 . N3 . 72.19(7) yes
P1 . Mo1 . N4 . 99.27(5) yes
P2 . Mo1 . N4 . 80.22(5) yes
N2 . Mo1 . N4 . 144.97(7) yes
N3 . Mo1 . N4 . 72.79(7) yes
P1 . Mo1 . C2 . 75.09(7) yes
P2 . Mo1 . C2 . 109.50(7) yes
N2 . Mo1 . C2 . 131.01(8) yes
N3 . Mo1 . C2 . 145.90(9) yes
N4 . Mo1 . C2 . 80.91(9) yes
P1 . Mo1 . C1 . 108.11(8) yes
P2 . Mo1 . C1 . 75.54(8) yes
N2 . Mo1 . C1 . 81.54(9) yes
N3 . Mo1 . C1 . 146.26(8) yes
N4 . Mo1 . C1 . 130.38(9) yes
C2 . Mo1 . C1 . 67.84(10) yes
Mo1 . P1 . C9 . 111.47(8) yes
Mo1 . P1 . C15 . 113.57(7) yes
C9 . P1 . C15 . 104.49(10) yes
Mo1 . P1 . C102 . 118.03(8) yes
C9 . P1 . C102 . 104.89(11) yes
C15 . P1 . C102 . 103.10(11) yes
Mo1 . P2 . C28 . 112.29(7) yes
Mo1 . P2 . C34 . 114.99(7) yes
C28 . P2 . C34 . 102.18(11) yes
Mo1 . P2 . C21 . 118.41(8) yes
C28 . P2 . C21 . 104.05(10) yes
C34 . P2 . C21 . 103.06(11) yes
Mo1 . N2 . N1 . 131.65(15) yes
Mo1 . N2 . C57 . 118.23(14) yes
N1 . N2 . C57 . 110.12(18) yes
N2 . N1 . C59 . 105.70(19) yes
Mo1 . N3 . C43 . 119.40(15) yes
Mo1 . N3 . C47 . 120.07(15) yes
C43 . N3 . C47 . 120.51(19) yes
N4 . N5 . C51 . 105.53(19) yes
Mo1 . N4 . N5 . 132.37(14) yes
Mo1 . N4 . C48 . 117.11(15) yes
N5 . N4 . C48 . 109.86(18) yes
P2 . C28 . C29 . 122.39(17) yes
P2 . C28 . C33 . 118.14(18) yes
C29 . C28 . C33 . 119.4(2) yes
P1 . C9 . C14 . 122.96(18) yes
P1 . C9 . C10 . 118.05(18) yes
C14 . C9 . C10 . 119.0(2) yes
H7 . C7 . C6 . 119.7 no
H7 . C7 . C102 . 119.8 no
C6 . C7 . C102 . 120.5(2) yes
P2 . C34 . C35 . 120.94(18) yes
P2 . C34 . C39 . 119.90(18) yes
C35 . C34 . C39 . 119.1(2) yes
Mo1 . C2 . O2 . 178.7(2) yes
H46 . C46 . C47 . 120.8 no
H46 . C46 . C45 . 120.7 no
C47 . C46 . C45 . 118.5(2) yes
H16 . C16 . C15 . 120.0 no
H16 . C16 . C17 . 120.0 no
C15 . C16 . C17 . 120.0(2) yes
H32 . C32 . C31 . 119.9 no
H32 . C32 . C33 . 119.8 no
C31 . C32 . C33 . 120.4(2) yes
C34 . C35 . H35 . 119.9 no
C34 . C35 . C36 . 120.3(2) yes
H35 . C35 . C36 . 119.8 no
Mo1 . C1 . O1 . 178.9(2) yes
H12 . C12 . C13 . 120.1 no
H12 . C12 . C11 . 120.1 no
C13 . C12 . C11 . 119.8(2) yes
F5 . C53 . F6 . 106.1(2) yes
F5 . C53 . F4 . 105.8(2) yes
F6 . C53 . F4 . 106.4(2) yes
F5 . C53 . C51 . 111.2(2) yes
F6 . C53 . C51 . 113.6(2) yes
F4 . C53 . C51 . 113.1(2) yes
C28 . C29 . H29 . 120.0 no
C28 . C29 . C30 . 119.9(2) yes
H29 . C29 . C30 . 120.1 no
C32 . C31 . H31 . 120.2 no
C32 . C31 . C30 . 119.8(2) yes
H31 . C31 . C30 . 120.0 no
N2 . C57 . C47 . 116.9(2) yes
N2 . C57 . C58 . 108.9(2) yes
C47 . C57 . C58 . 134.0(2) yes
C7 . C6 . H6 . 119.9 no
C7 . C6 . C5 . 120.0(2) yes
H6 . C6 . C5 . 120.1 no
P1 . C15 . C16 . 121.96(18) yes
P1 . C15 . C20 . 118.30(18) yes
C16 . C15 . C20 . 119.5(2) yes
P1 . C102 . C7 . 120.38(18) yes
P1 . C102 . C3 . 120.56(19) yes
C7 . C102 . C3 . 119.0(2) yes
P2 . C21 . C22 . 121.11(18) yes
P2 . C21 . C26 . 120.04(18) yes
C22 . C21 . C26 . 118.7(2) yes
N3 . C43 . C44 . 120.9(2) yes
N3 . C43 . C48 . 112.9(2) yes
C44 . C43 . C48 . 126.2(2) yes
C21 . C22 . H22 . 119.7 no
C21 . C22 . C23 . 120.5(2) yes
H22 . C22 . C23 . 119.8 no
C57 . C47 . C46 . 126.6(2) yes
C57 . C47 . N3 . 112.49(19) yes
C46 . C47 . N3 . 120.9(2) yes
N1 . C59 . C58 . 112.5(2) yes
N1 . C59 . C62 . 118.9(2) yes
C58 . C59 . C62 . 128.7(2) yes
C12 . C13 . H13 . 119.7 no
C12 . C13 . C14 . 120.6(2) yes
H13 . C13 . C14 . 119.7 no
C53 . C51 . N5 . 119.7(2) yes
C53 . C51 . C52 . 127.7(2) yes
N5 . C51 . C52 . 112.6(2) yes
C59 . C58 . C57 . 102.8(2) yes
C59 . C58 . H58 . 128.7 no
C57 . C58 . H58 . 128.5 no
C43 . C44 . H44 . 120.8 no
C43 . C44 . C45 . 118.4(2) yes
H44 . C44 . C45 . 120.8 no
H38 . C38 . C39 . 120.0 no
H38 . C38 . C37 . 119.8 no
C39 . C38 . C37 . 120.2(2) yes
C13 . C14 . C9 . 119.9(2) yes
C13 . C14 . H14 . 120.1 no
C9 . C14 . H14 . 120.0 no
C46 . C45 . C44 . 120.7(2) yes
C46 . C45 . H45 . 119.8 no
C44 . C45 . H45 . 119.5 no
C34 . C39 . C38 . 120.4(2) yes
C34 . C39 . H39 . 119.9 no
C38 . C39 . H39 . 119.7 no
C43 . C48 . N4 . 117.3(2) yes
C43 . C48 . C52 . 133.9(2) yes
N4 . C48 . C52 . 108.8(2) yes
C29 . C30 . C31 . 120.4(2) yes
C29 . C30 . H30 . 119.7 no
C31 . C30 . H30 . 119.9 no
C48 . C52 . C51 . 103.2(2) yes
C48 . C52 . H52 . 128.6 no
C51 . C52 . H52 . 128.1 no
C35 . C36 . H36 . 119.8 no
C35 . C36 . C37 . 120.5(2) yes
H36 . C36 . C37 . 119.7 no
C28 . C33 . C32 . 120.1(2) yes
C28 . C33 . H33 . 119.8 no
C32 . C33 . H33 . 120.0 no
C21 . C26 . H26 . 119.8 no
C21 . C26 . C25 . 120.3(2) yes
H26 . C26 . C25 . 119.9 no
C26 . C25 . H25 . 119.6 no
C26 . C25 . C24 . 120.6(2) yes
H25 . C25 . C24 . 119.8 no
C15 . C20 . H20 . 119.9 no
C15 . C20 . C19 . 120.0(2) yes
H20 . C20 . C19 . 120.1 no
C20 . C19 . H19 . 119.8 no
C20 . C19 . C18 . 120.4(2) yes
H19 . C19 . C18 . 119.8 no
C16 . C17 . H17 . 119.7 no
C16 . C17 . C18 . 120.3(2) yes
H17 . C17 . C18 . 120.0 no
C12 . C11 . H11 . 119.9 no
C12 . C11 . C10 . 120.3(2) yes
H11 . C11 . C10 . 119.8 no
C6 . C5 . H5 . 120.1 no
C6 . C5 . C4 . 120.0(2) yes
H5 . C5 . C4 . 119.9 no
C102 . C3 . H3 . 120.1 no
C102 . C3 . C4 . 119.9(2) yes
H3 . C3 . C4 . 120.0 no
C25 . C24 . H24 . 120.3 no
C25 . C24 . C23 . 119.3(2) yes
H24 . C24 . C23 . 120.4 no
C9 . C10 . C11 . 120.5(2) yes
C9 . C10 . H10 . 119.7 no
C11 . C10 . H10 . 119.8 no
C17 . C18 . C19 . 119.8(2) yes
C17 . C18 . H18 . 120.0 no
C19 . C18 . H18 . 120.2 no
C36 . C37 . C38 . 119.4(2) yes
C36 . C37 . H37 . 120.2 no
C38 . C37 . H37 . 120.4 no
C59 . C62 . F3 . 112.0(3) yes
C59 . C62 . F1 . 114.3(2) yes
F3 . C62 . F1 . 103.1(3) yes
C59 . C62 . F20 . 114.2(4) yes
F3 . C62 . F20 . 90.1(4) yes
F1 . C62 . F20 . 119.4(5) yes
C59 . C62 . F21 . 108.8(4) yes
F3 . C62 . F21 . 122.0(4) yes
F1 . C62 . F21 . 95.6(4) yes
F20 . C62 . F21 . 34.9(4) yes
C5 . C4 . C3 . 120.6(3) yes
C5 . C4 . H4 . 119.7 no
C3 . C4 . H4 . 119.7 no
C24 . C23 . C22 . 120.6(2) yes
C24 . C23 . H23 . 119.7 no
C22 . C23 . H23 . 119.7 no
C62 . F20 . F21 . 83.6(9) yes
C62 . F21 . F20 . 61.6(9) 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
C7 . H7 . N5 . 154 0.95 2.44 3.317(4) yes
C7 . H7 . N4 . 137 0.95 2.53 3.293(4) yes
C33 . H33 . N5 . 153 0.95 2.42 3.298(4) yes
C26 . H26 . N2 . 132 0.95 2.59 3.301(4) yes
C26 . H26 . N1 . 148 0.95 2.55 3.395(4) yes
C26 . H26 . C1 . 132 0.95 2.59 3.303(4) yes
C10 . H10 . N1 . 153 0.95 2.34 3.214(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 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_20240306eqNArno
_database_code_depnum_ccdc_archive 'CCDC 2403152'
_audit_update_record             
;
2024-12-13 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT021_20240306eqNArno     
;
PROBLEM: Ratio Unique / Expected Reflections too High
RESPONSE: ...
The fcf file contains all the merged data (   5995) 
but only   3909 of them are marked as "incl". 
   2054 are flagged "h" i.e. rejected high angle reflections
also marked "excl".
This information is embedded as a #comment 
at the end of the fcf file.  
Checkcif/PLATON do not yet make use of the "incl" flag 
See _refine_special_details for the filters used
;
# end Validation Reply Form 

# start Validation Reply Form
_vrf_THETM01_20240306eqNArno     
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5477
RESPONSE: ...
The best possible crystal has been sought and utilised for the data collection. 
It was not possible to get a better or bigger crystal.
;
# end Validation Reply Form 

_cell_length_a                   22.4003(7)
_cell_length_b                   10.8477(5)
_cell_length_c                   23.6970(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.741(3)
_cell_angle_gamma                90
_cell_volume                     5729.3(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-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'
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'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 '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'
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'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 '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 = C120 H90 F6 Mo2 N8 O6 P4 S2 
# Dc =      2.59 Fooo =   4576.00 Mu =     64.02 M =   2233.98
# Found Formula = C49 H51 F6 Mo1 N5 O8 P2 S2 
# Dc =      1.36 FOOO =   2408.00 Mu =     37.02 M =   1173.98

_chemical_formula_sum            'C49 H51 F6 Mo N5 O8 P2 S2'
_chemical_formula_moiety         'C47 H51 Mo N5 O2 P2, 2(C F3 O3 S)'
_chemical_compound_source        .
_chemical_formula_weight         1173.98


_cell_measurement_reflns_used    22700
_cell_measurement_theta_min      3.75
_cell_measurement_theta_max      74.63
_cell_measurement_temperature    100

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2408
_exptl_absorpt_coefficient_mu    3.702

# Sheldrick geometric approximatio 0.77 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  0.46
_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            81801
_diffrn_reflns_av_unetI/netI     0.106
_reflns_number_total             5995
_diffrn_reflns_av_R_equivalents  0.151
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5995 
# Theoretical number of reflections is about 12692 


_diffrn_reflns_theta_min         3.749
# The actual theta max before filtering is 81.747 
_diffrn_reflns_theta_max         57.618
_diffrn_measured_fraction_theta_max 0.946

_diffrn_reflns_theta_full        74.390
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_reflns_limit_h_min              -28
_reflns_limit_h_max              28
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              30

_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         2.27


# 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     4
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3909
_refine_ls_R_factor_ref          0.1080
_refine_ls_wR_factor_ref         0.3041
_refine_ls_goodness_of_fit_ref   1.3815
_refine_ls_shift/su_max          0.0001789
_refine_ls_shift/su_mean         0.0000139


# Computed with I/sigma = -10 
_reflns_number_all               3910
_refine_ls_R_factor_all          0.1080
_refine_ls_wR_factor_all         0.3045

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3325
_refine_ls_R_factor_gt           0.1006
_refine_ls_wR_factor_gt          0.2946


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.20P)² + 0.00P] 
 ,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 0.5000 0.89660(8) 0.2500 0.0535 1.0000 Uani S T . . . .
P1 P 0.42927(9) 0.91744(19) 0.32664(9) 0.0559 1.0000 Uani . . . . . .
S1 S 0.36426(10) 0.4594(2) 0.59543(11) 0.0758 1.0000 Uani . . . . . .
N1 N 0.6080(3) 0.9039(6) 0.3564(3) 0.0543 1.0000 Uani D . . . . .
H1 H 0.616(2) 0.826(2) 0.357(2) 0.066(2) 1.0000 Uiso D . . . . .
F1 F 0.2558(3) 0.4400(6) 0.6230(3) 0.1054 1.0000 Uani . . . . . .
O2 O 0.3811(3) 0.3650(9) 0.6302(4) 0.1101 1.0000 Uani . . . . . .
N2 N 0.5683(3) 0.9578(6) 0.3169(3) 0.0575 1.0000 Uani D . . . . .
C10 C 0.4397(4) 1.0510(8) 0.3728(3) 0.0640 1.0000 Uani . . . . . .
C25 C 0.5767(4) 1.0797(8) 0.3246(4) 0.0621 1.0000 Uani . . . . . .
C27 C 0.6422(3) 0.9901(8) 0.3871(3) 0.0582 1.0000 Uani D . . . . .
C5 C 0.4187(4) 0.5981(8) 0.4532(4) 0.0694 1.0000 Uani . . . . . .
H5 H 0.4153 0.5314 0.4791 0.0808 1.0000 Uiso . . . . . .
F3 F 0.2810(4) 0.6211(6) 0.6002(4) 0.1194 1.0000 Uani . . . . . .
C6 C 0.4645(4) 0.6030(8) 0.4190(4) 0.0667 1.0000 Uani . . . . . .
H6 H 0.4945 0.5392 0.4214 0.0796 1.0000 Uiso . . . . . .
C26 C 0.6220(4) 1.1019(9) 0.3675(4) 0.0673 1.0000 Uani . . . . . .
H26 H 0.6358 1.1812 0.3814 0.0761 1.0000 Uiso . . . . . .
F2 F 0.3132(4) 0.5495(8) 0.6802(3) 0.1202 1.0000 Uani . . . . . .
C34 C 0.6573(5) 0.8930(9) 0.4829(4) 0.0787 1.0000 Uani . . . . . .
H341 H 0.6316 0.9531 0.5011 0.1178 1.0000 Uiso . . . . . .
H342 H 0.6874 0.8611 0.5121 0.1178 1.0000 Uiso . . . . . .
H343 H 0.6316 0.8249 0.4677 0.1178 1.0000 Uiso . . . . . .
C2 C 0.4259(3) 0.7912(7) 0.3772(3) 0.0583 1.0000 Uani . . . . . .
O3 O 0.3400(3) 0.4323(7) 0.5384(3) 0.0887 1.0000 Uani . . . . . .
O4 O 0.4054(3) 0.5596(8) 0.6010(4) 0.1095 1.0000 Uani . . . . . .
C4 C 0.3772(4) 0.6923(9) 0.4510(4) 0.0705 1.0000 Uani . . . . . .
H4 H 0.3459 0.6905 0.4750 0.0834 1.0000 Uiso . . . . . .
N3 N 0.5000 1.0959(8) 0.2500 0.0637 1.0000 Uani S T . . . .
C33 C 0.6878(3) 0.9566(9) 0.4346(4) 0.0658 1.0000 Uani . . . . . .
O1 O 0.4183(4) 0.6560(10) 0.2474(3) 0.1090 1.0000 Uani . . . . . .
C15 C 0.4047(5) 1.1562(10) 0.3634(4) 0.0823 1.0000 Uani . . . . . .
H15 H 0.3752 1.1599 0.3324 0.0982 1.0000 Uiso . . . . . .
C17 C 0.3033(5) 0.5185(10) 0.6270(4) 0.0809 1.0000 Uani . . . . . .
C7 C 0.4676(3) 0.6978(8) 0.3816(3) 0.0607 1.0000 Uani . . . . . .
H7 H 0.4993 0.6984 0.3572 0.0715 1.0000 Uiso . . . . . .
C11 C 0.4853(3) 1.0488(8) 0.4183(3) 0.0615 1.0000 Uani . . . . . .
H11 H 0.5081 0.9760 0.4252 0.0721 1.0000 Uiso . . . . . .
C3 C 0.3796(4) 0.7868(9) 0.4135(4) 0.0670 1.0000 Uani . . . . . .
H3 H 0.3500 0.8500 0.4114 0.0779 1.0000 Uiso . . . . . .
C9 C 0.3525(4) 0.9335(9) 0.2936(4) 0.0682 1.0000 Uani . . . . . .
H91 H 0.3505 1.0030 0.2663 0.0974 1.0000 Uiso . . . . . .
H92 H 0.3254 0.9499 0.3224 0.0974 1.0000 Uiso . . . . . .
H93 H 0.3402 0.8579 0.2729 0.0974 1.0000 Uiso . . . . . .
C30 C 0.5401(5) 1.2850(11) 0.2882(6) 0.1055 1.0000 Uani . . . . . .
H30 H 0.5653 1.3298 0.3168 0.1189 1.0000 Uiso . . . . . .
C1 C 0.4486(5) 0.7422(10) 0.2464(4) 0.0824 1.0000 Uani . . . . . .
C35 C 0.7338(4) 0.8671(11) 0.4144(5) 0.0870 1.0000 Uani . . . . . .
H351 H 0.7137 0.7910 0.4014 0.1176 1.0000 Uiso . . . . . .
H352 H 0.7634 0.8461 0.4478 0.1176 1.0000 Uiso . . . . . .
H353 H 0.7544 0.9046 0.3855 0.1176 1.0000 Uiso . . . . . .
C14 C 0.4167(6) 1.2600(10) 0.3985(5) 0.0982 1.0000 Uani . . . . . .
H14 H 0.3965 1.3355 0.3901 0.1121 1.0000 Uiso . . . . . .
C29 C 0.5393(4) 1.1593(9) 0.2869(4) 0.0714 1.0000 Uani . . . . . .
C36 C 0.7195(4) 1.0745(10) 0.4582(4) 0.0796 1.0000 Uani . . . . . .
H361 H 0.7347 1.1191 0.4276 0.1140 1.0000 Uiso . . . . . .
H362 H 0.7505 1.0538 0.4878 0.1140 1.0000 Uiso . . . . . .
H363 H 0.6887 1.1273 0.4750 0.1140 1.0000 Uiso . . . . . .
C13 C 0.4616(6) 1.2551(9) 0.4414(4) 0.0889 1.0000 Uani . . . . . .
H13 H 0.4679 1.3255 0.4657 0.0997 1.0000 Uiso . . . . . .
C12 C 0.4966(4) 1.1498(9) 0.4528(4) 0.0717 1.0000 Uani . . . . . .
H12 H 0.5266 1.1492 0.4836 0.0850 1.0000 Uiso . . . . . .
C31 C 0.5000 1.3522(15) 0.2500 0.1466 1.0000 Uani S T . . . .
H31 H 0.5000 1.4389 0.2500 0.1481 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.462(3)
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 . N2 5_655 2.192(6) yes
Mo1 . P1 5_655 2.537(2) yes
Mo1 . C1 5_655 2.030(11) yes
Mo1 . P1 . 2.537(2) yes
Mo1 . N2 . 2.192(6) yes
Mo1 . N3 . 2.162(9) yes
Mo1 . C1 . 2.030(11) yes
P1 . C10 . 1.817(9) yes
P1 . C2 . 1.826(8) yes
P1 . C9 . 1.825(8) yes
S1 . O2 . 1.344(10) yes
S1 . O3 . 1.435(7) yes
S1 . O4 . 1.422(8) yes
S1 . C17 . 1.744(11) yes
N1 . H1 . 0.86(2) no
N1 . N2 . 1.358(9) yes
N1 . C27 . 1.370(10) yes
F1 . C17 . 1.358(11) yes
N2 . C25 . 1.346(11) yes
C10 . C15 . 1.389(14) yes
C10 . C11 . 1.411(11) yes
C25 . C26 . 1.384(12) yes
C25 . C29 . 1.447(12) yes
C27 . C26 . 1.359(12) yes
C27 . C33 . 1.488(11) yes
C5 . H5 . 0.956 no
C5 . C6 . 1.371(14) yes
C5 . C4 . 1.380(13) yes
F3 . C17 . 1.352(12) yes
C6 . H6 . 0.961 no
C6 . C7 . 1.363(12) yes
C26 . H26 . 0.961 no
F2 . C17 . 1.301(12) yes
C34 . H341 . 0.997 no
C34 . H342 . 0.979 no
C34 . H343 . 0.983 no
C34 . C33 . 1.553(14) yes
C2 . C7 . 1.375(11) yes
C2 . C3 . 1.411(12) yes
C4 . H4 . 0.944 no
C4 . C3 . 1.363(13) yes
N3 . C29 5_655 1.364(9) yes
N3 . C29 . 1.364(9) yes
C33 . C35 . 1.526(14) yes
C33 . C36 . 1.541(13) yes
O1 . C1 . 1.156(12) yes
C15 . H15 . 0.937 no
C15 . C14 . 1.410(15) yes
C7 . H7 . 0.960 no
C11 . H11 . 0.945 no
C11 . C12 . 1.374(13) yes
C3 . H3 . 0.952 no
C9 . H91 . 0.991 no
C9 . H92 . 0.975 no
C9 . H93 . 0.980 no
C30 . H30 . 0.969 no
C30 . C29 . 1.365(14) yes
C30 . C31 . 1.412(13) yes
C35 . H351 . 0.976 no
C35 . H352 . 1.007 no
C35 . H353 . 0.954 no
C14 . H14 . 0.947 no
C14 . C13 . 1.358(16) yes
C36 . H361 . 0.962 no
C36 . H362 . 0.962 no
C36 . H363 . 1.009 no
C13 . H13 . 0.958 no
C13 . C12 . 1.397(15) yes
C12 . H12 . 0.941 no
C31 . H31 . 0.940 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
N2 5_655 Mo1 . P1 5_655 84.01(17) yes
N2 5_655 Mo1 . C1 5_655 129.2(3) yes
P1 5_655 Mo1 . C1 5_655 73.2(3) yes
N2 5_655 Mo1 . P1 . 92.89(17) yes
P1 5_655 Mo1 . P1 . 169.78(10) yes
C1 5_655 Mo1 . P1 . 115.8(3) yes
N2 5_655 Mo1 . N2 . 144.8(4) yes
P1 5_655 Mo1 . N2 . 92.89(17) yes
C1 5_655 Mo1 . N2 . 82.4(3) yes
P1 . Mo1 . N2 . 84.01(17) yes
N2 5_655 Mo1 . N3 . 72.38(18) yes
P1 5_655 Mo1 . N3 . 84.89(5) yes
C1 5_655 Mo1 . N3 . 145.6(3) yes
P1 . Mo1 . N3 . 84.89(5) yes
N2 . Mo1 . N3 . 72.38(18) yes
N2 5_655 Mo1 . C1 . 82.4(3) yes
P1 5_655 Mo1 . C1 . 115.8(3) yes
C1 5_655 Mo1 . C1 . 68.8(6) yes
P1 . Mo1 . C1 . 73.2(3) yes
N2 . Mo1 . C1 . 129.2(3) yes
N3 . Mo1 . C1 . 145.6(3) yes
Mo1 . P1 . C10 . 116.8(3) yes
Mo1 . P1 . C2 . 118.2(3) yes
C10 . P1 . C2 . 102.4(4) yes
Mo1 . P1 . C9 . 109.3(3) yes
C10 . P1 . C9 . 104.0(4) yes
C2 . P1 . C9 . 104.7(4) yes
O2 . S1 . O3 . 118.5(5) yes
O2 . S1 . O4 . 112.7(5) yes
O3 . S1 . O4 . 115.1(5) yes
O2 . S1 . C17 . 101.6(5) yes
O3 . S1 . C17 . 103.9(5) yes
O4 . S1 . C17 . 101.9(5) yes
H1 . N1 . N2 . 123.0(15) no
H1 . N1 . C27 . 124.3(15) no
N2 . N1 . C27 . 111.4(6) yes
Mo1 . N2 . N1 . 136.9(5) yes
Mo1 . N2 . C25 . 118.3(5) yes
N1 . N2 . C25 . 104.8(6) yes
P1 . C10 . C15 . 121.4(7) yes
P1 . C10 . C11 . 119.1(7) yes
C15 . C10 . C11 . 119.4(9) yes
N2 . C25 . C26 . 110.7(8) yes
N2 . C25 . C29 . 116.0(7) yes
C26 . C25 . C29 . 133.3(8) yes
N1 . C27 . C26 . 106.2(6) yes
N1 . C27 . C33 . 122.7(7) yes
C26 . C27 . C33 . 131.0(8) yes
H5 . C5 . C6 . 121.4 no
H5 . C5 . C4 . 119.1 no
C6 . C5 . C4 . 119.4(8) yes
C5 . C6 . H6 . 119.7 no
C5 . C6 . C7 . 120.2(8) yes
H6 . C6 . C7 . 120.2 no
C25 . C26 . C27 . 106.9(8) yes
C25 . C26 . H26 . 126.4 no
C27 . C26 . H26 . 126.7 no
H341 . C34 . H342 . 108.2 no
H341 . C34 . H343 . 107.9 no
H342 . C34 . H343 . 109.3 no
H341 . C34 . C33 . 110.2 no
H342 . C34 . C33 . 110.9 no
H343 . C34 . C33 . 110.3 no
P1 . C2 . C7 . 122.0(6) yes
P1 . C2 . C3 . 120.4(7) yes
C7 . C2 . C3 . 117.6(8) yes
C5 . C4 . H4 . 120.1 no
C5 . C4 . C3 . 120.7(8) yes
H4 . C4 . C3 . 119.2 no
Mo1 . N3 . C29 5_655 120.3(5) yes
Mo1 . N3 . C29 . 120.3(5) yes
C29 5_655 N3 . C29 . 119.5(10) yes
C34 . C33 . C27 . 110.3(6) yes
C34 . C33 . C35 . 108.0(8) yes
C27 . C33 . C35 . 110.6(7) yes
C34 . C33 . C36 . 108.7(7) yes
C27 . C33 . C36 . 109.2(8) yes
C35 . C33 . C36 . 109.9(7) yes
C10 . C15 . H15 . 120.2 no
C10 . C15 . C14 . 119.3(9) yes
H15 . C15 . C14 . 120.3 no
S1 . C17 . F1 . 112.4(7) yes
S1 . C17 . F3 . 111.6(8) yes
F1 . C17 . F3 . 103.4(8) yes
S1 . C17 . F2 . 116.4(8) yes
F1 . C17 . F2 . 106.7(9) yes
F3 . C17 . F2 . 105.2(9) yes
C2 . C7 . C6 . 121.9(7) yes
C2 . C7 . H7 . 119.2 no
C6 . C7 . H7 . 118.9 no
C10 . C11 . H11 . 118.9 no
C10 . C11 . C12 . 121.1(9) yes
H11 . C11 . C12 . 120.0 no
C2 . C3 . C4 . 120.2(8) yes
C2 . C3 . H3 . 119.7 no
C4 . C3 . H3 . 120.1 no
P1 . C9 . H91 . 109.4 no
P1 . C9 . H92 . 110.0 no
H91 . C9 . H92 . 109.0 no
P1 . C9 . H93 . 109.9 no
H91 . C9 . H93 . 108.6 no
H92 . C9 . H93 . 109.9 no
H30 . C30 . C29 . 121.4 no
H30 . C30 . C31 . 118.6 no
C29 . C30 . C31 . 119.7(10) yes
Mo1 . C1 . O1 . 176.0(9) yes
C33 . C35 . H351 . 109.5 no
C33 . C35 . H352 . 108.1 no
H351 . C35 . H352 . 107.6 no
C33 . C35 . H353 . 110.2 no
H351 . C35 . H353 . 112.0 no
H352 . C35 . H353 . 109.3 no
C15 . C14 . H14 . 120.5 no
C15 . C14 . C13 . 119.6(10) yes
H14 . C14 . C13 . 119.5 no
C25 . C29 . C30 . 125.3(8) yes
C25 . C29 . N3 . 113.1(8) yes
C30 . C29 . N3 . 121.6(8) yes
C33 . C36 . H361 . 109.2 no
C33 . C36 . H362 . 110.1 no
H361 . C36 . H362 . 112.5 no
C33 . C36 . H363 . 107.8 no
H361 . C36 . H363 . 108.6 no
H362 . C36 . H363 . 108.5 no
C14 . C13 . H13 . 118.2 no
C14 . C13 . C12 . 122.4(9) yes
H13 . C13 . C12 . 119.3 no
C13 . C12 . C11 . 118.1(8) yes
C13 . C12 . H12 . 119.9 no
C11 . C12 . H12 . 122.0 no
C30 . C31 . C30 5_655 117.9(14) yes
C30 . C31 . H31 . 121.1 no
C30 5_655 C31 . H31 . 121.1 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
N1 . H1 . O2 2_666 167(7) 0.86(2) 2.10(3) 2.942(13) yes
C5 . H5 . O3 . 141 0.96 2.54 3.336(13) yes
C6 . H6 . O4 2_666 154 0.96 2.59 3.479(13) yes
C30 . H30 . O4 2_676 160 0.97 2.33 3.253(13) yes
C36 . H362 . O3 3_555 157 0.96 2.59 3.500(13) 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
  Maximum value of SINTH/L**2   is    0.30000
;

# 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 0 2 x .
-4 0 4 x .
4 0 2 x .
7 1 1 x .
3 1 2 x .
-4 0 6 x .
2 2 3 x .
-2 0 6 x .
-2 0 4 x .
-6 0 4 x .
-6 0 6 x .
5 1 3 x .
7 1 3 x .
-2 0 2 x .
-6 0 8 x .
4 0 0 x .
-8 0 4 x .
8 0 2 x .
8 0 2 x .
-9 1 1 x .
6 0 2 x .
2 0 0 x .
7 3 0 x .
1 3 2 x .
-8 2 2 x .
-9 1 2 x .
5 1 5 x .
-7 1 5 x .
8 0 0 x .
6 0 4 x .
4 0 6 x .
14 0 2 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 0.250 -0.045 0.250 198 34 ' '
2 0.250 0.015 0.750 198 34 ' '
3 0.750 -0.026 0.250 198 34 ' '
4 0.750 -0.007 0.750 198 34 ' '
_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_20230510AEN
_database_code_depnum_ccdc_archive 'CCDC 2403148'
loop_
_audit_author_name
_audit_author_address
Vendier
;Centre National de la Recherche Scientifique
France
;
_audit_update_record             
;
2024-11-15 deposited with the CCDC.	2025-01-06 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         'C41 H31 F6 Mo N5 O2 P2'
_chemical_formula_sum            'C41 H31 F6 Mo N5 O2 P2'
_chemical_formula_weight         897.59

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'
F F 0.0727 0.0534 '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'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8694(2)
_cell_length_b                   17.5030(2)
_cell_length_c                   16.2883(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.9270(10)
_cell_angle_gamma                90
_cell_volume                     3837.85(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    38057
_cell_measurement_theta_min      3.7410
_cell_measurement_theta_max      79.5230

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            orange

_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             1816

_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.224
_exptl_absorpt_correction_T_min  0.81731
_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            64919
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.766
_diffrn_reflns_theta_max         70.074
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7276
_reflns_number_gt                6704
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_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)+(0.0513P)²+4.1422P] 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         7276
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4820(2) 0.11576(19) 0.68528(19) 0.0432(7) Uani 1 1 d . . . . .
C2 C 0.5780(2) 0.1978(2) 0.7749(2) 0.0450(7) Uani 1 1 d . . . . .
C3 C 0.3842(2) 0.24849(18) 0.96185(17) 0.0375(6) Uani 1 1 d . . . . .
H3 H 0.372804 0.301719 0.966030 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3794(2) 0.2004(2) 1.02851(18) 0.0449(7) Uani 1 1 d . . . . .
H4 H 0.365269 0.220843 1.078374 0.054 Uiso 1 1 calc R U . . .
C5 C 0.3952(2) 0.1224(2) 1.02245(19) 0.0487(8) Uani 1 1 d . . . . .
H5 H 0.393426 0.089757 1.068684 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4134(3) 0.09230(19) 0.9493(2) 0.0482(7) Uani 1 1 d . . . . .
H6 H 0.422067 0.038794 0.944448 0.058 Uiso 1 1 calc R U . . .
C7 C 0.4189(2) 0.14061(16) 0.88245(17) 0.0378(6) Uani 1 1 d . . . . .
H7 H 0.431958 0.119815 0.832328 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5015(2) 0.35684(16) 0.85558(17) 0.0347(6) Uani 1 1 d . . . . .
H9A H 0.565701 0.333429 0.881947 0.052 Uiso 1 1 calc R U . . .
H9B H 0.474443 0.381568 0.899144 0.052 Uiso 1 1 calc R U . . .
H9C H 0.510646 0.395046 0.814107 0.052 Uiso 1 1 calc R U . . .
C10 C 0.29476(18) 0.33020(15) 0.77785(15) 0.0303(5) Uani 1 1 d . . . . .
C11 C 0.2867(2) 0.40633(17) 0.75254(17) 0.0376(6) Uani 1 1 d . . . . .
H11 H 0.344497 0.434391 0.749955 0.045 Uiso 1 1 calc R U . . .
C12 C 0.1939(2) 0.44146(19) 0.73099(19) 0.0453(7) Uani 1 1 d . . . . .
H12 H 0.188786 0.493712 0.714751 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1093(2) 0.4007(2) 0.73311(19) 0.0470(8) Uani 1 1 d . . . . .
H13 H 0.046088 0.424791 0.717927 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1166(2) 0.32452(19) 0.75742(19) 0.0433(7) Uani 1 1 d . . . . .
H14 H 0.058257 0.296440 0.758473 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2088(2) 0.28921(17) 0.78021(17) 0.0354(6) Uani 1 1 d . . . . .
H15 H 0.213610 0.237203 0.797415 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4921(2) 0.25903(18) 0.45819(18) 0.0388(6) Uani 1 1 d . . . . .
C17 C 0.4022(2) 0.2796(2) 0.40307(19) 0.0519(8) Uani 1 1 d . . . . .
H17 H 0.342863 0.253876 0.406025 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3988(3) 0.3373(3) 0.3441(2) 0.0621(10) Uani 1 1 d . . . . .
H18 H 0.336992 0.351488 0.307774 0.075 Uiso 1 1 calc R U . . .
C19 C 0.4837(3) 0.3736(2) 0.3380(2) 0.0584(9) Uani 1 1 d . . . . .
H19 H 0.480978 0.412250 0.296598 0.070 Uiso 1 1 calc R U . . .
C20 C 0.5736(3) 0.35461(19) 0.3918(2) 0.0480(7) Uani 1 1 d . . . . .
H20 H 0.632462 0.380266 0.387389 0.058 Uiso 1 1 calc R U . . .
C21 C 0.5779(2) 0.29790(17) 0.45238(18) 0.0396(6) Uani 1 1 d . . . . .
H21 H 0.639618 0.285603 0.489984 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4012(2) 0.1195(2) 0.4866(2) 0.0526(8) Uani 1 1 d . . . . .
H23A H 0.407832 0.071744 0.518845 0.079 Uiso 1 1 calc R U . . .
H23B H 0.407560 0.109007 0.429069 0.079 Uiso 1 1 calc R U . . .
H23C H 0.335916 0.142159 0.484229 0.079 Uiso 1 1 calc R U . . .
C24 C 0.61314(19) 0.13580(14) 0.53760(17) 0.0305(5) Uani 1 1 d . . . . .
C25 C 0.6928(2) 0.13889(19) 0.60755(18) 0.0411(7) Uani 1 1 d . . . . .
H25 H 0.687969 0.167718 0.655819 0.049 Uiso 1 1 calc R U . . .
C26 C 0.7797(2) 0.0998(2) 0.60706(19) 0.0468(7) Uani 1 1 d . . . . .
H26 H 0.834212 0.101931 0.655191 0.056 Uiso 1 1 calc R U . . .
C27 C 0.7875(2) 0.05789(17) 0.53716(18) 0.0379(6) Uani 1 1 d . . . . .
H27 H 0.846470 0.030021 0.537864 0.046 Uiso 1 1 calc R U . . .
C28 C 0.7097(2) 0.05656(17) 0.46653(18) 0.0388(6) Uani 1 1 d . . . . .
H28 H 0.715772 0.028960 0.417793 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6224(2) 0.09545(17) 0.46626(18) 0.0379(6) Uani 1 1 d . . . . .
H29 H 0.568886 0.094525 0.417291 0.046 Uiso 1 1 calc R U . . .
C31 C 0.43893(19) 0.38798(15) 0.59369(16) 0.0299(5) Uani 1 1 d . . . . .
C32 C 0.3901(2) 0.44907(16) 0.54714(18) 0.0360(6) Uani 1 1 d . . . . .
H32 H 0.425512 0.493839 0.539186 0.043 Uiso 1 1 calc R U . . .
C33 C 0.2886(2) 0.44349(17) 0.51243(18) 0.0390(6) Uani 1 1 d . . . . .
H33 H 0.254032 0.484752 0.480446 0.047 Uiso 1 1 calc R U . . .
C34 C 0.2378(2) 0.37837(17) 0.52418(16) 0.0349(6) Uani 1 1 d . . . . .
H34 H 0.168343 0.374244 0.500508 0.042 Uiso 1 1 calc R U . . .
C35 C 0.29012(18) 0.31861(15) 0.57145(15) 0.0288(5) Uani 1 1 d . . . . .
C36 C 0.54384(18) 0.38399(14) 0.63463(16) 0.0282(5) Uani 1 1 d . . . . .
C39 C 0.70127(19) 0.39373(15) 0.69299(16) 0.0307(5) Uani 1 1 d . . . . .
C40 C 0.62174(19) 0.43527(15) 0.64616(16) 0.0310(5) Uani 1 1 d . . . . .
H40 H 0.620968 0.486493 0.626730 0.037 Uiso 1 1 calc R U . . .
C41 C 0.8034(2) 0.42256(17) 0.72931(17) 0.0358(6) Uani 1 1 d . . . . .
C45 C 0.24892(18) 0.24707(15) 0.59190(15) 0.0286(5) Uani 1 1 d . . . . .
C46 C 0.15399(19) 0.21690(15) 0.57535(16) 0.0311(5) Uani 1 1 d . . . . .
H46 H 0.094005 0.238029 0.542341 0.037 Uiso 1 1 calc R U . . .
C47 C 0.16817(19) 0.14818(15) 0.61890(17) 0.0313(5) Uani 1 1 d . . . . .
C50 C 0.0910(2) 0.09243(16) 0.62660(19) 0.0371(6) Uani 1 1 d . . . . .
C55 C 0.40563(18) 0.21883(15) 0.88860(16) 0.0294(5) Uani 1 1 d . . . . .
F1 F 0.82921(13) 0.47710(10) 0.68093(11) 0.0461(4) Uani 1 1 d . . . . .
F2 F 0.81283(15) 0.45551(13) 0.80501(11) 0.0584(5) Uani 1 1 d . . . . .
F3 F 0.87251(13) 0.36841(11) 0.73836(15) 0.0587(5) Uani 1 1 d . . . . .
F4 F 0.10165(14) 0.06689(11) 0.70642(12) 0.0539(5) Uani 1 1 d . . . . .
F5 F 0.00119(13) 0.12278(13) 0.60559(18) 0.0759(7) Uani 1 1 d . . . . .
F6 F 0.09095(17) 0.02856(12) 0.58162(14) 0.0653(6) Uani 1 1 d . . . . .
Mo1 Mo 0.46939(2) 0.22835(2) 0.67816(2) 0.02453(8) Uani 1 1 d . . . . .
N1 N 0.67595(15) 0.32205(12) 0.70983(14) 0.0304(4) Uani 1 1 d . . . . .
N2 N 0.57806(15) 0.31641(12) 0.67325(13) 0.0282(4) Uani 1 1 d . . . . .
N3 N 0.38890(15) 0.32437(12) 0.60534(13) 0.0271(4) Uani 1 1 d . . . . .
N4 N 0.31423(15) 0.19665(12) 0.64209(13) 0.0271(4) Uani 1 1 d . . . . .
N5 N 0.26419(15) 0.13507(12) 0.65906(14) 0.0291(4) Uani 1 1 d . . . . .
P1 P 0.41553(4) 0.28325(4) 0.80256(4) 0.02583(14) Uani 1 1 d . . . . .
P2 P 0.49789(5) 0.18567(4) 0.53796(4) 0.03076(15) Uani 1 1 d . . . . .
O1 O 0.48858(17) 0.04923(13) 0.68642(15) 0.0523(6) Uani 1 1 d . . . . .
O2 O 0.64054(16) 0.18357(16) 0.83416(15) 0.0593(7) 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
C1 O1 1.168(4) . ?
C1 Mo1 1.979(3) . ?
C2 O2 1.159(4) . ?
C2 Mo1 1.974(3) . ?
C3 C4 1.388(4) . ?
C3 C55 1.397(4) . ?
C4 C5 1.390(5) . ?
C5 C6 1.381(5) . ?
C6 C7 1.395(4) . ?
C7 C55 1.388(4) . ?
C9 P1 1.825(3) . ?
C10 C11 1.391(4) . ?
C10 C15 1.400(4) . ?
C10 P1 1.822(3) . ?
C11 C12 1.393(4) . ?
C12 C13 1.381(5) . ?
C13 C14 1.387(5) . ?
C14 C15 1.389(4) . ?
C16 C21 1.394(4) . ?
C16 C17 1.397(4) . ?
C16 P2 1.815(3) . ?
C17 C18 1.386(5) . ?
C18 C19 1.363(6) . ?
C19 C20 1.381(5) . ?
C20 C21 1.391(4) . ?
C23 P2 1.816(3) . ?
C24 C25 1.384(4) . ?
C24 C29 1.392(4) . ?
C24 P2 1.823(3) . ?
C25 C26 1.387(4) . ?
C26 C27 1.381(4) . ?
C27 C28 1.375(4) . ?
C28 C29 1.389(4) . ?
C31 N3 1.349(3) . ?
C31 C32 1.389(4) . ?
C31 C36 1.449(4) . ?
C32 C33 1.389(4) . ?
C33 C34 1.377(4) . ?
C34 C35 1.395(4) . ?
C35 N3 1.352(3) . ?
C35 C45 1.448(4) . ?
C36 N2 1.370(3) . ?
C36 C40 1.382(4) . ?
C39 N1 1.349(3) . ?
C39 C40 1.386(4) . ?
C39 C41 1.486(4) . ?
C41 F3 1.331(3) . ?
C41 F2 1.339(3) . ?
C41 F1 1.340(3) . ?
C45 N4 1.382(3) . ?
C45 C46 1.384(4) . ?
C46 C47 1.386(4) . ?
C47 N5 1.355(3) . ?
C47 C50 1.476(4) . ?
C50 F5 1.321(3) . ?
C50 F6 1.337(3) . ?
C50 F4 1.349(4) . ?
C55 P1 1.829(3) . ?
Mo1 N4 2.162(2) . ?
Mo1 N2 2.171(2) . ?
Mo1 N3 2.200(2) . ?
Mo1 P1 2.5131(6) . ?
Mo1 P2 2.5227(7) . ?
N1 N2 1.349(3) . ?
N4 N5 1.346(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mo1 177.6(3) . . ?
O2 C2 Mo1 176.0(3) . . ?
C4 C3 C55 120.2(3) . . ?
C3 C4 C5 120.1(3) . . ?
C6 C5 C4 120.0(3) . . ?
C5 C6 C7 119.9(3) . . ?
C55 C7 C6 120.5(3) . . ?
C11 C10 C15 119.4(2) . . ?
C11 C10 P1 120.1(2) . . ?
C15 C10 P1 120.4(2) . . ?
C10 C11 C12 120.1(3) . . ?
C13 C12 C11 120.3(3) . . ?
C12 C13 C14 120.0(3) . . ?
C13 C14 C15 120.2(3) . . ?
C14 C15 C10 120.0(3) . . ?
C21 C16 C17 118.3(3) . . ?
C21 C16 P2 120.2(2) . . ?
C17 C16 P2 121.5(2) . . ?
C18 C17 C16 120.7(3) . . ?
C19 C18 C17 120.3(3) . . ?
C18 C19 C20 120.4(3) . . ?
C19 C20 C21 120.0(3) . . ?
C20 C21 C16 120.3(3) . . ?
C25 C24 C29 119.4(2) . . ?
C25 C24 P2 120.4(2) . . ?
C29 C24 P2 120.2(2) . . ?
C24 C25 C26 119.9(3) . . ?
C27 C26 C25 120.5(3) . . ?
C28 C27 C26 119.8(3) . . ?
C27 C28 C29 120.2(3) . . ?
C28 C29 C24 120.1(3) . . ?
N3 C31 C32 120.8(2) . . ?
N3 C31 C36 112.9(2) . . ?
C32 C31 C36 126.3(2) . . ?
C33 C32 C31 118.8(3) . . ?
C34 C33 C32 120.3(2) . . ?
C33 C34 C35 118.8(2) . . ?
N3 C35 C34 120.7(2) . . ?
N3 C35 C45 112.8(2) . . ?
C34 C35 C45 126.4(2) . . ?
N2 C36 C40 109.0(2) . . ?
N2 C36 C31 116.8(2) . . ?
C40 C36 C31 134.2(2) . . ?
N1 C39 C40 112.8(2) . . ?
N1 C39 C41 120.3(2) . . ?
C40 C39 C41 126.7(2) . . ?
C36 C40 C39 103.1(2) . . ?
F3 C41 F2 107.3(2) . . ?
F3 C41 F1 106.6(2) . . ?
F2 C41 F1 104.7(2) . . ?
F3 C41 C39 113.2(2) . . ?
F2 C41 C39 112.7(2) . . ?
F1 C41 C39 111.8(2) . . ?
N4 C45 C46 109.2(2) . . ?
N4 C45 C35 116.7(2) . . ?
C46 C45 C35 134.0(2) . . ?
C45 C46 C47 102.7(2) . . ?
N5 C47 C46 113.3(2) . . ?
N5 C47 C50 119.7(2) . . ?
C46 C47 C50 126.9(2) . . ?
F5 C50 F6 108.5(3) . . ?
F5 C50 F4 105.1(2) . . ?
F6 C50 F4 103.7(2) . . ?
F5 C50 C47 111.7(2) . . ?
F6 C50 C47 114.3(2) . . ?
F4 C50 C47 112.8(2) . . ?
C7 C55 C3 119.2(3) . . ?
C7 C55 P1 121.1(2) . . ?
C3 C55 P1 119.7(2) . . ?
C2 Mo1 C1 69.12(14) . . ?
C2 Mo1 N4 131.72(10) . . ?
C1 Mo1 N4 80.12(10) . . ?
C2 Mo1 N2 79.57(11) . . ?
C1 Mo1 N2 131.07(10) . . ?
N4 Mo1 N2 145.76(8) . . ?
C2 Mo1 N3 145.93(12) . . ?
C1 Mo1 N3 144.91(11) . . ?
N4 Mo1 N3 72.95(8) . . ?
N2 Mo1 N3 72.81(8) . . ?
C2 Mo1 P1 77.15(9) . . ?
C1 Mo1 P1 111.87(9) . . ?
N4 Mo1 P1 81.24(6) . . ?
N2 Mo1 P1 95.85(6) . . ?
N3 Mo1 P1 86.10(5) . . ?
C2 Mo1 P2 112.76(9) . . ?
C1 Mo1 P2 74.18(9) . . ?
N4 Mo1 P2 92.33(6) . . ?
N2 Mo1 P2 85.15(6) . . ?
N3 Mo1 P2 84.71(5) . . ?
P1 Mo1 P2 170.02(2) . . ?
N2 N1 C39 105.2(2) . . ?
N1 N2 C36 109.9(2) . . ?
N1 N2 Mo1 132.05(16) . . ?
C36 N2 Mo1 117.60(16) . . ?
C31 N3 C35 120.6(2) . . ?
C31 N3 Mo1 119.65(16) . . ?
C35 N3 Mo1 119.74(16) . . ?
N5 N4 C45 109.6(2) . . ?
N5 N4 Mo1 132.70(16) . . ?
C45 N4 Mo1 117.68(16) . . ?
N4 N5 C47 105.1(2) . . ?
C10 P1 C9 104.34(12) . . ?
C10 P1 C55 102.28(12) . . ?
C9 P1 C55 103.50(12) . . ?
C10 P1 Mo1 115.48(8) . . ?
C9 P1 Mo1 111.35(9) . . ?
C55 P1 Mo1 118.27(9) . . ?
C16 P2 C23 102.75(17) . . ?
C16 P2 C24 102.98(12) . . ?
C23 P2 C24 104.15(14) . . ?
C16 P2 Mo1 116.67(10) . . ?
C23 P2 Mo1 110.26(11) . . ?
C24 P2 Mo1 118.25(9) . . ?

_refine_diff_density_max         0.710
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_20231108ArnoN
_database_code_depnum_ccdc_archive 'CCDC 2403151'
loop_
_audit_author_name
_audit_author_address
Vendier
;Centre National de la Recherche Scientifique
France
;
_audit_update_record             
;
2024-11-15 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;


_cell_length_a                   11.4341(9)
_cell_length_b                   14.8708(5)
_cell_length_c                   21.8140(4)
_cell_angle_alpha                90.044(2)
_cell_angle_beta                 102.445(5)
_cell_angle_gamma                92.558(6)
_cell_volume                     3618.2(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 0.0180 0.0090 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'
Mo -0.0480 2.7340 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 0.0310 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'
O 0.0490 0.0320 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2960 0.4330 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            4

# Given Formula = C154 H180 Mo4 N18 O8 P8 
# Dc =      2.79 Fooo =   3164.00 Mu =     82.34 M =   3042.80
# Found Formula = C74 H90 Mo2 N10 O4 P4 
# Dc =      1.38 FOOO =   1560.00 Mu =     41.12 M =   1499.37

_chemical_formula_sum            'C37 H45 Mo N5 O2 P2'
_chemical_formula_moiety         'C37 H45 Mo N5 O2 P2'
_chemical_compound_source        .
_chemical_formula_weight         749.66


_cell_measurement_reflns_used    9552
_cell_measurement_theta_min      4.02
_cell_measurement_theta_max      72.93
_cell_measurement_temperature    100

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    4.112

# Sheldrick geometric approximatio 0.78 0.92 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
;
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.92

_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 Oxford Diffraction, 2023)'
_computing_cell_refinement       
; 
 CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023) 
;
_computing_data_reduction        
; 
 CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 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            43928
_diffrn_reflns_av_unetI/netI     0.158
_reflns_number_total             14028
_diffrn_reflns_av_R_equivalents  0.105
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 14028 
# Theoretical number of reflections is about 29738 


_diffrn_reflns_theta_min         2.975
_diffrn_reflns_theta_max         74.826
_diffrn_measured_fraction_theta_max 0.945

_diffrn_reflns_theta_full        63.602
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              -14
_reflns_limit_h_max              13
_reflns_limit_k_min              -18
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              27

_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         -2.18
_refine_diff_density_max         4.56


# 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     7
_refine_ls_number_parameters     848
_refine_ls_number_reflns         12287
_oxford_refine_ls_R_factor_ref   0.1378
_refine_ls_R_factor_all          0.1378
_refine_ls_wR_factor_ref         0.3126
_refine_ls_wR_factor_all         0.3126
_refine_ls_goodness_of_fit_ref   0.7807
_refine_ls_shift/su_max          0.0086900
_refine_ls_shift/su_mean         0.0001289


# Computed with I/sigma = -10 
_oxford_reflns_number_all        12288
_oxford_refine_ls_R_factor_all   0.1378
_oxford_refine_ls_wR_factor_all  0.3126

# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8187
_refine_ls_R_factor_gt           0.1057
_refine_ls_wR_factor_gt          0.2810


_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) + ( 0.19P)² +81.22P] 
 ,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 0.3508(14) 0.0727(8) 0.1086(6) 0.0473 1.0000 Uani . U . . . .
C2 C 0.1591(14) 0.1177(9) 0.0762(6) 0.0437 1.0000 Uani . . . . . .
C88 C 0.0580(10) 0.8018(8) 0.2547(5) 0.0336 1.0000 Uani . . . . . .
C89 C 0.1411(10) 0.8340(9) 0.2218(5) 0.0361 1.0000 Uani . . . . . .
H4 H 0.2039 0.7972 0.2167 0.0398 1.0000 Uiso . . . . . .
C5 C 0.1343(11) 0.9191(10) 0.1978(6) 0.0424 1.0000 Uani . . . . . .
H5 H 0.1920 0.9402 0.1750 0.0505 1.0000 Uiso . . . . . .
C6 C 0.0444(14) 0.9739(9) 0.2049(6) 0.0491 1.0000 Uani . . . . . .
H6 H 0.0407 1.0327 0.1888 0.0610 1.0000 Uiso . . . . . .
C7 C -0.0404(15) 0.9417(11) 0.2375(7) 0.0609 1.0000 Uani . . . . . .
H7 H -0.1028 0.9788 0.2434 0.0731 1.0000 Uiso . . . . . .
C8 C -0.0342(13) 0.8556(9) 0.2616(6) 0.0447 1.0000 Uani . . . . . .
H8 H -0.0943 0.8318 0.2824 0.0536 1.0000 Uiso . . . . . .
C10 C -0.0784(12) 0.6460(9) 0.2829(6) 0.0444 1.0000 Uani . . . . . .
H101 H -0.1176 0.6714 0.3141 0.0637 1.0000 Uiso . . . . . .
H102 H -0.0769 0.5800 0.2879 0.0637 1.0000 Uiso . . . . . .
H103 H -0.1236 0.6593 0.2405 0.0637 1.0000 Uiso . . . . . .
C11 C 0.1367(11) 0.6238(8) 0.2417(5) 0.0364 1.0000 Uani . . . . . .
H111 H 0.0919 0.6310 0.1981 0.0542 1.0000 Uiso . . . . . .
H112 H 0.1300 0.5603 0.2533 0.0542 1.0000 Uiso . . . . . .
H113 H 0.2209 0.6419 0.2445 0.0542 1.0000 Uiso . . . . . .
C12 C 0.4383(11) 0.3122(9) 0.2463(5) 0.0368 1.0000 Uani . . . . . .
C13 C 0.5285(12) 0.3746(9) 0.2377(6) 0.0440 1.0000 Uani . . . . . .
H13 H 0.5840 0.3577 0.2134 0.0495 1.0000 Uiso . . . . . .
C14 C 0.5384(13) 0.4594(10) 0.2631(7) 0.0514 1.0000 Uani . . . . . .
H14 H 0.5999 0.5006 0.2571 0.0614 1.0000 Uiso . . . . . .
C15 C 0.4550(14) 0.4853(9) 0.2975(6) 0.0477 1.0000 Uani . . . . . .
H15 H 0.4611 0.5443 0.3150 0.0554 1.0000 Uiso . . . . . .
C16 C 0.3650(11) 0.4254(9) 0.3060(6) 0.0395 1.0000 Uani . . . . . .
H16 H 0.3087 0.4431 0.3299 0.0451 1.0000 Uiso . . . . . .
C17 C 0.3576(10) 0.3413(10) 0.2811(5) 0.0398 1.0000 Uani . . . . . .
H17 H 0.2955 0.3010 0.2871 0.0493 1.0000 Uiso . . . . . .
C19 C 0.5744(12) 0.1661(11) 0.2182(6) 0.0507 1.0000 Uani . . . . . .
H191 H 0.6177 0.2014 0.1916 0.0773 1.0000 Uiso . . . . . .
H192 H 0.5734 0.1020 0.2069 0.0773 1.0000 Uiso . . . . . .
H193 H 0.6165 0.1743 0.2624 0.0773 1.0000 Uiso . . . . . .
C20 C 0.3580(12) 0.1301(10) 0.2608(6) 0.0443 1.0000 Uani . . . . . .
H201 H 0.4019 0.1420 0.3041 0.0705 1.0000 Uiso . . . . . .
H202 H 0.3655 0.0670 0.2498 0.0705 1.0000 Uiso . . . . . .
H203 H 0.2733 0.1421 0.2572 0.0705 1.0000 Uiso . . . . . .
C21 C 0.2814(11) 0.8230(9) 0.5555(5) 0.0366 1.0000 Uani . . . . . .
C22 C 0.2089(11) 0.8603(8) 0.5928(5) 0.0356 1.0000 Uani . . . . . .
H22 H 0.1434 0.8247 0.6024 0.0409 1.0000 Uiso . . . . . .
C23 C 0.2311(12) 0.9469(9) 0.6145(6) 0.0417 1.0000 Uani . . . . . .
H23 H 0.1818 0.9708 0.6399 0.0494 1.0000 Uiso . . . . . .
C24 C 0.3259(12) 1.0002(9) 0.6002(6) 0.0402 1.0000 Uani . . . . . .
H24 H 0.3421 1.0600 0.6156 0.0472 1.0000 Uiso . . . . . .
C25 C 0.3959(11) 0.9633(10) 0.5630(6) 0.0458 1.0000 Uani . . . . . .
H25 H 0.4594 0.9988 0.5524 0.0528 1.0000 Uiso . . . . . .
C26 C 0.3741(11) 0.8761(9) 0.5406(5) 0.0397 1.0000 Uani . . . . . .
H26 H 0.4230 0.8523 0.5147 0.0464 1.0000 Uiso . . . . . .
C28 C 0.1472(12) 0.6556(9) 0.5638(5) 0.0421 1.0000 Uani . . . . . .
H281 H 0.1767 0.6608 0.6094 0.0641 1.0000 Uiso . . . . . .
H282 H 0.1340 0.5916 0.5519 0.0641 1.0000 Uiso . . . . . .
H283 H 0.0708 0.6854 0.5518 0.0641 1.0000 Uiso . . . . . .
C29 C 0.3931(13) 0.6590(10) 0.5648(6) 0.0472 1.0000 Uani . . . . . .
H291 H 0.4605 0.6843 0.5483 0.0712 1.0000 Uiso . . . . . .
H292 H 0.3862 0.5935 0.5577 0.0712 1.0000 Uiso . . . . . .
H293 H 0.4056 0.6722 0.6095 0.0712 1.0000 Uiso . . . . . .
C30 C 0.2104(10) 0.3198(8) -0.0537(5) 0.0341 1.0000 Uani . . . . . .
C31 C 0.2778(11) 0.3614(9) -0.0926(6) 0.0398 1.0000 Uani . . . . . .
H31 H 0.3419 0.3298 -0.1035 0.0461 1.0000 Uiso . . . . . .
C32 C 0.2558(12) 0.4463(10) -0.1153(6) 0.0440 1.0000 Uani . . . . . .
H32 H 0.3037 0.4728 -0.1418 0.0535 1.0000 Uiso . . . . . .
C33 C 0.1631(12) 0.4927(10) -0.1006(6) 0.0456 1.0000 Uani . . . . . .
H33 H 0.1462 0.5511 -0.1168 0.0522 1.0000 Uiso . . . . . .
C34 C 0.0944(12) 0.4518(10) -0.0613(6) 0.0480 1.0000 Uani . . . . . .
H34 H 0.0315 0.4835 -0.0499 0.0555 1.0000 Uiso . . . . . .
C35 C 0.1175(11) 0.3678(9) -0.0381(5) 0.0375 1.0000 Uani . . . . . .
H35 H 0.0703 0.3427 -0.0110 0.0447 1.0000 Uiso . . . . . .
C37 C 0.0958(12) 0.1484(9) -0.0623(6) 0.0448 1.0000 Uani . . . . . .
H371 H 0.0842 0.1573 -0.1075 0.0673 1.0000 Uiso . . . . . .
H372 H 0.0278 0.1732 -0.0475 0.0673 1.0000 Uiso . . . . . .
H373 H 0.0989 0.0842 -0.0529 0.0673 1.0000 Uiso . . . . . .
C38 C 0.3417(12) 0.1616(9) -0.0634(6) 0.0437 1.0000 Uani . . . . . .
H381 H 0.3105 0.1644 -0.1086 0.0663 1.0000 Uiso . . . . . .
H382 H 0.3544 0.0980 -0.0515 0.0663 1.0000 Uiso . . . . . .
H383 H 0.4184 0.1958 -0.0519 0.0663 1.0000 Uiso . . . . . .
C40 C 0.0864(10) 0.8822(8) 0.4280(5) 0.0291 1.0000 Uani . . . . . .
C41 C 0.0782(10) 0.9737(8) 0.4303(5) 0.0338 1.0000 Uani . . . . . .
H41 H 0.0148 0.9988 0.4453 0.0414 1.0000 Uiso . . . . . .
C42 C 0.1600(11) 1.0283(9) 0.4111(6) 0.0378 1.0000 Uani . . . . . .
H42 H 0.1593 1.0919 0.4140 0.0424 1.0000 Uiso . . . . . .
C43 C 0.2518(10) 0.9901(8) 0.3846(5) 0.0309 1.0000 Uani . . . . . .
H43 H 0.3095 1.0278 0.3689 0.0369 1.0000 Uiso . . . . . .
C44 C 0.2560(9) 0.8988(8) 0.3836(4) 0.0289 1.0000 Uani . . . . . .
C45 C 0.0005(10) 0.8135(7) 0.4423(5) 0.0292 1.0000 Uani . . . . . .
C46 C -0.1089(10) 0.8160(8) 0.4603(5) 0.0322 1.0000 Uani . . . . . .
H46 H -0.1472 0.8675 0.4702 0.0346 1.0000 Uiso . . . . . .
C47 C -0.1483(10) 0.7264(8) 0.4598(5) 0.0307 1.0000 Uani . . . . . .
C50 C -0.2615(10) 0.6878(8) 0.4767(5) 0.0324 1.0000 Uani . . . . . .
C51 C -0.2366(12) 0.6828(10) 0.5496(6) 0.0463 1.0000 Uani . . . . . .
H511 H -0.3106 0.6593 0.5617 0.0706 1.0000 Uiso . . . . . .
H512 H -0.2144 0.7422 0.5678 0.0706 1.0000 Uiso . . . . . .
H513 H -0.1728 0.6413 0.5641 0.0706 1.0000 Uiso . . . . . .
C52 C -0.2916(12) 0.5947(9) 0.4507(7) 0.0470 1.0000 Uani . . . . . .
H521 H -0.3028 0.5953 0.4047 0.0712 1.0000 Uiso . . . . . .
H522 H -0.3656 0.5711 0.4618 0.0712 1.0000 Uiso . . . . . .
H523 H -0.2261 0.5551 0.4680 0.0712 1.0000 Uiso . . . . . .
C53 C -0.3655(11) 0.7510(9) 0.4562(6) 0.0378 1.0000 Uani . . . . . .
H531 H -0.3813 0.7586 0.4105 0.0556 1.0000 Uiso . . . . . .
H532 H -0.3455 0.8095 0.4770 0.0556 1.0000 Uiso . . . . . .
H533 H -0.4380 0.7241 0.4677 0.0556 1.0000 Uiso . . . . . .
C54 C 0.3342(10) 0.8468(8) 0.3557(5) 0.0278 1.0000 Uani . . . . . .
C57 C 0.4501(10) 0.7898(8) 0.2984(5) 0.0309 1.0000 Uani . . . . . .
C58 C 0.4188(10) 0.8714(8) 0.3200(5) 0.0294 1.0000 Uani . . . . . .
H58 H 0.4475 0.9296 0.3126 0.0349 1.0000 Uiso . . . . . .
C59 C 0.5309(11) 0.7753(9) 0.2521(5) 0.0382 1.0000 Uani . . . . . .
C60 C 0.4606(16) 0.7236(17) 0.1961(7) 0.0901 1.0000 Uani . . . . . .
H601 H 0.5141 0.7095 0.1685 0.1320 1.0000 Uiso . . . . . .
H602 H 0.3956 0.7593 0.1743 0.1320 1.0000 Uiso . . . . . .
H603 H 0.4275 0.6672 0.2107 0.1320 1.0000 Uiso . . . . . .
C61 C 0.6384(17) 0.7259(15) 0.2828(8) 0.0774 1.0000 Uani . . . . . .
H611 H 0.6147 0.6697 0.3001 0.1200 1.0000 Uiso . . . . . .
H612 H 0.6875 0.7641 0.3170 0.1200 1.0000 Uiso . . . . . .
H613 H 0.6872 0.7143 0.2519 0.1200 1.0000 Uiso . . . . . .
C62 C 0.571(2) 0.8665(14) 0.2290(10) 0.0928 1.0000 Uani . . . . . .
H621 H 0.6287 0.8574 0.2022 0.1395 1.0000 Uiso . . . . . .
H622 H 0.6104 0.9047 0.2651 0.1395 1.0000 Uiso . . . . . .
H623 H 0.5020 0.8970 0.2049 0.1395 1.0000 Uiso . . . . . .
C64 C 0.2493(9) 0.3988(7) 0.1180(4) 0.0243 1.0000 Uani . . . . . .
C65 C 0.2596(10) 0.4908(8) 0.1159(5) 0.0309 1.0000 Uani . . . . . .
H65 H 0.2051 0.5269 0.1306 0.0388 1.0000 Uiso . . . . . .
C66 C 0.3520(12) 0.5297(8) 0.0909(6) 0.0401 1.0000 Uani . . . . . .
H66 H 0.3588 0.5939 0.0898 0.0535 1.0000 Uiso . . . . . .
C67 C 0.4314(10) 0.4762(8) 0.0708(5) 0.0313 1.0000 Uani . . . . . .
H67 H 0.4956 0.5035 0.0548 0.0363 1.0000 Uiso . . . . . .
C68 C 0.4174(10) 0.3850(8) 0.0735(5) 0.0312 1.0000 Uani . . . . . .
C69 C 0.1652(9) 0.3470(8) 0.1458(5) 0.0284 1.0000 Uani . . . . . .
C70 C 0.0819(9) 0.3667(7) 0.1800(5) 0.0266 1.0000 Uani . . . . . .
H70 H 0.0552 0.4244 0.1876 0.0306 1.0000 Uiso . . . . . .
C71 C 0.0458(10) 0.2861(8) 0.2015(5) 0.0318 1.0000 Uani . . . . . .
C74 C -0.0358(11) 0.2697(9) 0.2474(5) 0.0353 1.0000 Uani . . . . . .
C75 C 0.0393(13) 0.2725(17) 0.3126(7) 0.0897 1.0000 Uani . . . . . .
H751 H -0.0126 0.2792 0.3427 0.1327 1.0000 Uiso . . . . . .
H752 H 0.0972 0.3240 0.3170 0.1327 1.0000 Uiso . . . . . .
H753 H 0.0820 0.2168 0.3210 0.1327 1.0000 Uiso . . . . . .
C76 C -0.1036(18) 0.1791(12) 0.2345(9) 0.0779 1.0000 Uani . . . . . .
H761 H -0.0471 0.1311 0.2389 0.1129 1.0000 Uiso . . . . . .
H762 H -0.1540 0.1780 0.1922 0.1129 1.0000 Uiso . . . . . .
H763 H -0.1551 0.1701 0.2653 0.1129 1.0000 Uiso . . . . . .
C77 C -0.1289(17) 0.3416(12) 0.2412(9) 0.0763 1.0000 Uani . . . . . .
H771 H -0.1819 0.3290 0.2707 0.1084 1.0000 Uiso . . . . . .
H772 H -0.1781 0.3411 0.1982 0.1084 1.0000 Uiso . . . . . .
H773 H -0.0890 0.4010 0.2508 0.1084 1.0000 Uiso . . . . . .
C79 C 0.4986(10) 0.3187(8) 0.0588(5) 0.0293 1.0000 Uani . . . . . .
C80 C 0.6065(10) 0.3212(8) 0.0401(5) 0.0306 1.0000 Uani . . . . . .
H80 H 0.6487 0.3726 0.0288 0.0308 1.0000 Uiso . . . . . .
C81 C 0.6395(9) 0.2322(8) 0.0407(5) 0.0312 1.0000 Uani . . . . . .
C83 C 0.7478(11) 0.1945(8) 0.0206(5) 0.0349 1.0000 Uani . . . . . .
C84 C 0.8575(11) 0.2526(9) 0.0474(6) 0.0424 1.0000 Uani . . . . . .
H841 H 0.8481 0.3136 0.0314 0.0606 1.0000 Uiso . . . . . .
H842 H 0.9275 0.2270 0.0356 0.0606 1.0000 Uiso . . . . . .
H843 H 0.8704 0.2539 0.0935 0.0606 1.0000 Uiso . . . . . .
C86 C 0.7261(12) 0.1960(10) -0.0511(6) 0.0485 1.0000 Uani . . . . . .
H861 H 0.7295 0.2581 -0.0652 0.0703 1.0000 Uiso . . . . . .
H862 H 0.6471 0.1676 -0.0686 0.0703 1.0000 Uiso . . . . . .
H863 H 0.7881 0.1622 -0.0643 0.0703 1.0000 Uiso . . . . . .
C87 C 0.7658(13) 0.0974(9) 0.0423(7) 0.0481 1.0000 Uani . . . . . .
H871 H 0.8318 0.0735 0.0263 0.0748 1.0000 Uiso . . . . . .
H872 H 0.6914 0.0610 0.0246 0.0748 1.0000 Uiso . . . . . .
H873 H 0.7822 0.0949 0.0877 0.0748 1.0000 Uiso . . . . . .
C4 C 0.3258(12) 0.6163(10) 0.4248(6) 0.0440 1.0000 Uani . . . . . .
C3 C 0.1286(16) 0.5717(13) 0.3927(6) 0.0642 1.0000 Uani . . . . . .
Mo1 Mo 0.30223(8) 0.19919(6) 0.09661(4) 0.0281 1.0000 Uani . . . . . .
Mo2 Mo 0.18973(8) 0.69709(6) 0.40501(4) 0.0279 1.0000 Uani . . . . . .
N1 N 0.5590(8) 0.1768(6) 0.0584(4) 0.0312 1.0000 Uani . . . . . .
N2 N 0.4711(8) 0.2309(7) 0.0697(4) 0.0362 1.0000 Uani . . . . . .
N3 N 0.3233(7) 0.3471(7) 0.0947(4) 0.0265 1.0000 Uani . . . . . .
N4 N 0.1765(8) 0.2568(7) 0.1479(4) 0.0296 1.0000 Uani . . . . . .
N5 N 0.1027(8) 0.2175(6) 0.1820(4) 0.0308 1.0000 Uani . . . . . .
N6 N 0.3914(8) 0.7199(6) 0.3188(4) 0.0277 1.0000 Uani . . . . . .
N7 N 0.3201(8) 0.7570(7) 0.3539(4) 0.0307 1.0000 Uani . . . . . .
N8 N 0.1788(7) 0.8463(6) 0.4065(4) 0.0249 1.0000 Uani . . . . . .
N9 N 0.0234(8) 0.7255(7) 0.4316(4) 0.0309 1.0000 Uani . . . . . .
N10 N -0.0682(8) 0.6719(7) 0.4417(4) 0.0327 1.0000 Uani . . . . . .
O1 O 0.3904(10) 0.0043(6) 0.1195(5) 0.0542 1.0000 Uani . U . . . .
O2 O 0.0784(8) 0.0637(7) 0.0660(4) 0.0482 1.0000 Uani . . . . . .
O3 O 0.0835(10) 0.4987(6) 0.3822(5) 0.0539 1.0000 Uani . . . . . .
O4 O 0.4032(8) 0.5650(6) 0.4355(4) 0.0452 1.0000 Uani . . . . . .
P2 P 0.4204(3) 0.2027(2) 0.20782(13) 0.0309 1.0000 Uani . . . . . .
P1 P 0.2352(3) 0.2067(2) -0.02191(13) 0.0314 1.0000 Uani . . . . . .
P4 P 0.0742(3) 0.6929(2) 0.29351(13) 0.0304 1.0000 Uani . . . . . .
P3 P 0.2564(3) 0.7077(2) 0.52380(12) 0.0313 1.0000 Uani . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3801(16)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33

1 0.619(6) 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 0.381(6) -1.0000 -0.0690 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0020 -1.0000
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 . Mo1 . 1.987(13) yes
C1 . O1 . 1.136(15) yes
C2 . Mo1 . 1.963(16) yes
C2 . O2 . 1.179(16) yes
C88 . C89 . 1.380(16) yes
C88 . C8 . 1.385(17) yes
C88 . P4 . 1.826(12) yes
C89 . H4 . 0.946 no
C89 . C5 . 1.369(18) yes
C5 . H5 . 0.950 no
C5 . C6 . 1.374(19) yes
C6 . H6 . 0.942 no
C6 . C7 . 1.39(2) yes
C7 . H7 . 0.951 no
C7 . C8 . 1.38(2) yes
C8 . H8 . 0.957 no
C10 . H101 . 0.976 no
C10 . H102 . 0.988 no
C10 . H103 . 0.981 no
C10 . P4 . 1.817(13) yes
C11 . H111 . 0.986 no
C11 . H112 . 0.982 no
C11 . H113 . 0.977 no
C11 . P4 . 1.804(12) yes
C12 . C13 . 1.400(18) yes
C12 . C17 . 1.397(16) yes
C12 . P2 . 1.813(13) yes
C13 . H13 . 0.951 no
C13 . C14 . 1.368(19) yes
C14 . H14 . 0.943 no
C14 . C15 . 1.400(19) yes
C15 . H15 . 0.951 no
C15 . C16 . 1.374(19) yes
C16 . H16 . 0.956 no
C16 . C17 . 1.355(19) yes
C17 . H17 . 0.939 no
C19 . H191 . 0.979 no
C19 . H192 . 0.984 no
C19 . H193 . 0.986 no
C19 . P2 . 1.834(13) yes
C20 . H201 . 0.982 no
C20 . H202 . 0.979 no
C20 . H203 . 0.979 no
C20 . P2 . 1.816(13) yes
C21 . C22 . 1.409(16) yes
C21 . C26 . 1.388(18) yes
C21 . P3 . 1.836(13) yes
C22 . H22 . 0.958 no
C22 . C23 . 1.366(18) yes
C23 . H23 . 0.950 no
C23 . C24 . 1.404(18) yes
C24 . H24 . 0.946 no
C24 . C25 . 1.386(18) yes
C25 . H25 . 0.947 no
C25 . C26 . 1.378(19) yes
C26 . H26 . 0.955 no
C28 . H281 . 0.979 no
C28 . H282 . 0.984 no
C28 . H283 . 0.982 no
C28 . P3 . 1.818(13) yes
C29 . H291 . 0.979 no
C29 . H292 . 0.983 no
C29 . H293 . 0.974 no
C29 . P3 . 1.808(14) yes
C30 . C31 . 1.391(16) yes
C30 . C35 . 1.407(16) yes
C30 . P1 . 1.830(13) yes
C31 . H31 . 0.959 no
C31 . C32 . 1.371(19) yes
C32 . H32 . 0.951 no
C32 . C33 . 1.384(19) yes
C33 . H33 . 0.950 no
C33 . C34 . 1.404(19) yes
C34 . H34 . 0.953 no
C34 . C35 . 1.363(19) yes
C35 . H35 . 0.949 no
C37 . H371 . 0.976 no
C37 . H372 . 0.989 no
C37 . H373 . 0.977 no
C37 . P1 . 1.827(13) yes
C38 . H381 . 0.977 no
C38 . H382 . 0.991 no
C38 . H383 . 0.978 no
C38 . P1 . 1.816(13) yes
C40 . C41 . 1.371(17) yes
C40 . C45 . 1.465(15) yes
C40 . N8 . 1.374(13) yes
C41 . H41 . 0.946 no
C41 . C42 . 1.347(16) yes
C42 . H42 . 0.948 no
C42 . C43 . 1.440(15) yes
C43 . H43 . 0.966 no
C43 . C44 . 1.362(17) yes
C44 . C54 . 1.436(15) yes
C44 . N8 . 1.329(14) yes
C45 . C46 . 1.392(15) yes
C45 . N9 . 1.374(15) yes
C46 . H46 . 0.946 no
C46 . C47 . 1.387(17) yes
C47 . C50 . 1.511(16) yes
C47 . N10 . 1.368(14) yes
C50 . C51 . 1.557(16) yes
C50 . C52 . 1.493(18) yes
C50 . C53 . 1.539(16) yes
C51 . H511 . 0.988 no
C51 . H512 . 0.967 no
C51 . H513 . 0.977 no
C52 . H521 . 0.984 no
C52 . H522 . 0.981 no
C52 . H523 . 0.983 no
C53 . H531 . 0.981 no
C53 . H532 . 0.976 no
C53 . H533 . 0.986 no
C54 . C58 . 1.403(15) yes
C54 . N7 . 1.337(15) yes
C57 . C58 . 1.389(16) yes
C57 . C59 . 1.531(15) yes
C57 . N6 . 1.340(14) yes
C58 . H58 . 0.940 no
C59 . C60 . 1.50(2) yes
C59 . C61 . 1.49(2) yes
C59 . C62 . 1.53(2) yes
C60 . H601 . 0.974 no
C60 . H602 . 0.971 no
C60 . H603 . 0.987 no
C61 . H611 . 0.969 no
C61 . H612 . 0.992 no
C61 . H613 . 0.984 no
C62 . H621 . 0.982 no
C62 . H622 . 0.985 no
C62 . H623 . 0.980 no
C64 . C65 . 1.370(16) yes
C64 . C69 . 1.440(14) yes
C64 . N3 . 1.344(13) yes
C65 . H65 . 0.946 no
C65 . C66 . 1.393(16) yes
C66 . H66 . 0.954 no
C66 . C67 . 1.373(16) yes
C67 . H67 . 0.954 no
C67 . C68 . 1.361(17) yes
C68 . C79 . 1.466(15) yes
C68 . N3 . 1.360(14) yes
C69 . C70 . 1.371(15) yes
C69 . N4 . 1.353(15) yes
C70 . H70 . 0.949 no
C70 . C71 . 1.367(16) yes
C71 . C74 . 1.521(14) yes
C71 . N5 . 1.350(14) yes
C74 . C75 . 1.495(19) yes
C74 . C76 . 1.52(2) yes
C74 . C77 . 1.53(2) yes
C75 . H751 . 0.982 no
C75 . H752 . 0.980 no
C75 . H753 . 0.977 no
C76 . H761 . 0.976 no
C76 . H762 . 0.976 no
C76 . H763 . 0.989 no
C77 . H771 . 0.986 no
C77 . H772 . 0.984 no
C77 . H773 . 0.977 no
C79 . C80 . 1.379(15) yes
C79 . N2 . 1.363(15) yes
C80 . H80 . 0.947 no
C80 . C81 . 1.391(17) yes
C81 . C83 . 1.529(15) yes
C81 . N1 . 1.327(14) yes
C83 . C84 . 1.499(18) yes
C83 . C86 . 1.530(16) yes
C83 . C87 . 1.529(18) yes
C84 . H841 . 0.973 no
C84 . H842 . 0.984 no
C84 . H843 . 0.986 no
C86 . H861 . 0.976 no
C86 . H862 . 0.978 no
C86 . H863 . 0.980 no
C87 . H871 . 0.978 no
C87 . H872 . 0.991 no
C87 . H873 . 0.968 no
C4 . Mo2 . 1.982(15) yes
C4 . O4 . 1.180(16) yes
C3 . Mo2 . 1.96(2) yes
C3 . O3 . 1.18(2) yes
Mo1 . N2 . 2.169(9) yes
Mo1 . N3 . 2.203(10) yes
Mo1 . N4 . 2.204(8) yes
Mo1 . P2 . 2.509(3) yes
Mo1 . P1 . 2.537(3) yes
Mo2 . N7 . 2.204(9) yes
Mo2 . N8 . 2.228(9) yes
Mo2 . N9 . 2.163(9) yes
Mo2 . P4 . 2.505(3) yes
Mo2 . P3 . 2.541(3) yes
N1 . N2 . 1.376(13) yes
N4 . N5 . 1.355(12) yes
N6 . N7 . 1.366(12) yes
N9 . N10 . 1.345(13) 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
Mo1 . C1 . O1 . 172.2(14) yes
Mo1 . C2 . O2 . 175.0(12) yes
C89 . C88 . C8 . 119.2(11) yes
C89 . C88 . P4 . 120.7(9) yes
C8 . C88 . P4 . 119.9(9) yes
C88 . C89 . H4 . 119.5 no
C88 . C89 . C5 . 120.2(11) yes
H4 . C89 . C5 . 120.3 no
C89 . C5 . H5 . 119.2 no
C89 . C5 . C6 . 121.3(12) yes
H5 . C5 . C6 . 119.4 no
C5 . C6 . H6 . 121.0 no
C5 . C6 . C7 . 118.8(13) yes
H6 . C6 . C7 . 120.2 no
C6 . C7 . H7 . 120.1 no
C6 . C7 . C8 . 120.1(13) yes
H7 . C7 . C8 . 119.7 no
C88 . C8 . C7 . 120.3(12) yes
C88 . C8 . H8 . 118.9 no
C7 . C8 . H8 . 120.8 no
H101 . C10 . H102 . 109.2 no
H101 . C10 . H103 . 109.7 no
H102 . C10 . H103 . 108.7 no
H101 . C10 . P4 . 110.1 no
H102 . C10 . P4 . 109.3 no
H103 . C10 . P4 . 109.8 no
H111 . C11 . H112 . 108.9 no
H111 . C11 . H113 . 109.3 no
H112 . C11 . H113 . 109.6 no
H111 . C11 . P4 . 109.5 no
H112 . C11 . P4 . 109.6 no
H113 . C11 . P4 . 110.0 no
C13 . C12 . C17 . 116.8(12) yes
C13 . C12 . P2 . 120.8(9) yes
C17 . C12 . P2 . 122.2(10) yes
C12 . C13 . H13 . 119.2 no
C12 . C13 . C14 . 121.5(11) yes
H13 . C13 . C14 . 119.3 no
C13 . C14 . H14 . 120.6 no
C13 . C14 . C15 . 119.4(12) yes
H14 . C14 . C15 . 120.0 no
C14 . C15 . H15 . 119.7 no
C14 . C15 . C16 . 120.0(12) yes
H15 . C15 . C16 . 120.2 no
C15 . C16 . H16 . 119.9 no
C15 . C16 . C17 . 119.7(11) yes
H16 . C16 . C17 . 120.5 no
C12 . C17 . C16 . 122.6(12) yes
C12 . C17 . H17 . 118.5 no
C16 . C17 . H17 . 118.9 no
H191 . C19 . H192 . 109.3 no
H191 . C19 . H193 . 109.0 no
H192 . C19 . H193 . 108.7 no
H191 . C19 . P2 . 110.2 no
H192 . C19 . P2 . 109.9 no
H193 . C19 . P2 . 109.8 no
H201 . C20 . H202 . 109.4 no
H201 . C20 . H203 . 109.4 no
H202 . C20 . H203 . 109.6 no
H201 . C20 . P2 . 109.4 no
H202 . C20 . P2 . 109.5 no
H203 . C20 . P2 . 109.6 no
C22 . C21 . C26 . 119.0(12) yes
C22 . C21 . P3 . 122.8(10) yes
C26 . C21 . P3 . 118.2(9) yes
C21 . C22 . H22 . 119.6 no
C21 . C22 . C23 . 120.2(11) yes
H22 . C22 . C23 . 120.2 no
C22 . C23 . H23 . 119.2 no
C22 . C23 . C24 . 120.9(11) yes
H23 . C23 . C24 . 119.9 no
C23 . C24 . H24 . 121.1 no
C23 . C24 . C25 . 118.4(12) yes
H24 . C24 . C25 . 120.5 no
C24 . C25 . H25 . 119.3 no
C24 . C25 . C26 . 121.2(12) yes
H25 . C25 . C26 . 119.5 no
C21 . C26 . C25 . 120.3(11) yes
C21 . C26 . H26 . 120.0 no
C25 . C26 . H26 . 119.6 no
H281 . C28 . H282 . 109.2 no
H281 . C28 . H283 . 109.3 no
H282 . C28 . H283 . 108.9 no
H281 . C28 . P3 . 109.9 no
H282 . C28 . P3 . 109.6 no
H283 . C28 . P3 . 109.9 no
H291 . C29 . H292 . 109.3 no
H291 . C29 . H293 . 110.0 no
H292 . C29 . H293 . 109.8 no
H291 . C29 . P3 . 109.2 no
H292 . C29 . P3 . 109.0 no
H293 . C29 . P3 . 109.6 no
C31 . C30 . C35 . 117.8(11) yes
C31 . C30 . P1 . 124.1(9) yes
C35 . C30 . P1 . 118.2(8) yes
C30 . C31 . H31 . 118.9 no
C30 . C31 . C32 . 121.9(12) yes
H31 . C31 . C32 . 119.2 no
C31 . C32 . H32 . 119.8 no
C31 . C32 . C33 . 120.1(12) yes
H32 . C32 . C33 . 120.1 no
C32 . C33 . H33 . 120.6 no
C32 . C33 . C34 . 118.7(13) yes
H33 . C33 . C34 . 120.7 no
C33 . C34 . H34 . 119.7 no
C33 . C34 . C35 . 121.1(12) yes
H34 . C34 . C35 . 119.2 no
C30 . C35 . C34 . 120.4(11) yes
C30 . C35 . H35 . 120.7 no
C34 . C35 . H35 . 118.8 no
H371 . C37 . H372 . 109.1 no
H371 . C37 . H373 . 110.1 no
H372 . C37 . H373 . 109.0 no
H371 . C37 . P1 . 109.8 no
H372 . C37 . P1 . 109.2 no
H373 . C37 . P1 . 109.7 no
H381 . C38 . H382 . 108.9 no
H381 . C38 . H383 . 109.9 no
H382 . C38 . H383 . 108.8 no
H381 . C38 . P1 . 110.0 no
H382 . C38 . P1 . 109.2 no
H383 . C38 . P1 . 110.0 no
C41 . C40 . C45 . 127.1(10) yes
C41 . C40 . N8 . 119.8(10) yes
C45 . C40 . N8 . 112.9(10) yes
C40 . C41 . H41 . 120.1 no
C40 . C41 . C42 . 120.1(11) yes
H41 . C41 . C42 . 119.8 no
C41 . C42 . H42 . 122.2 no
C41 . C42 . C43 . 119.7(11) yes
H42 . C42 . C43 . 118.1 no
C42 . C43 . H43 . 121.3 no
C42 . C43 . C44 . 117.7(10) yes
H43 . C43 . C44 . 121.0 no
C43 . C44 . C54 . 126.8(10) yes
C43 . C44 . N8 . 121.5(10) yes
C54 . C44 . N8 . 111.5(10) yes
C40 . C45 . C46 . 134.3(11) yes
C40 . C45 . N9 . 116.3(9) yes
C46 . C45 . N9 . 109.2(9) yes
C45 . C46 . H46 . 127.4 no
C45 . C46 . C47 . 104.1(9) yes
H46 . C46 . C47 . 128.5 no
C46 . C47 . C50 . 127.9(10) yes
C46 . C47 . N10 . 110.8(10) yes
C50 . C47 . N10 . 121.2(10) yes
C47 . C50 . C51 . 106.9(9) yes
C47 . C50 . C52 . 111.1(10) yes
C51 . C50 . C52 . 108.3(10) yes
C47 . C50 . C53 . 110.8(9) yes
C51 . C50 . C53 . 107.0(10) yes
C52 . C50 . C53 . 112.4(10) yes
C50 . C51 . H511 . 108.1 no
C50 . C51 . H512 . 109.9 no
H511 . C51 . H512 . 109.8 no
C50 . C51 . H513 . 109.0 no
H511 . C51 . H513 . 109.0 no
H512 . C51 . H513 . 110.8 no
C50 . C52 . H521 . 110.0 no
C50 . C52 . H522 . 109.8 no
H521 . C52 . H522 . 109.1 no
C50 . C52 . H523 . 109.9 no
H521 . C52 . H523 . 108.9 no
H522 . C52 . H523 . 109.2 no
C50 . C53 . H531 . 109.7 no
C50 . C53 . H532 . 110.2 no
H531 . C53 . H532 . 109.7 no
C50 . C53 . H533 . 109.0 no
H531 . C53 . H533 . 108.9 no
H532 . C53 . H533 . 109.3 no
C44 . C54 . C58 . 132.1(11) yes
C44 . C54 . N7 . 119.5(10) yes
C58 . C54 . N7 . 107.8(9) yes
C58 . C57 . C59 . 127.4(10) yes
C58 . C57 . N6 . 111.7(10) yes
C59 . C57 . N6 . 120.6(10) yes
C54 . C58 . C57 . 104.1(10) yes
C54 . C58 . H58 . 127.8 no
C57 . C58 . H58 . 128.1 no
C57 . C59 . C60 . 109.0(11) yes
C57 . C59 . C61 . 110.3(10) yes
C60 . C59 . C61 . 110.6(14) yes
C57 . C59 . C62 . 109.8(11) yes
C60 . C59 . C62 . 107.7(14) yes
C61 . C59 . C62 . 109.5(14) yes
C59 . C60 . H601 . 108.9 no
C59 . C60 . H602 . 109.5 no
H601 . C60 . H602 . 110.7 no
C59 . C60 . H603 . 108.6 no
H601 . C60 . H603 . 109.4 no
H602 . C60 . H603 . 109.7 no
C59 . C61 . H611 . 110.7 no
C59 . C61 . H612 . 109.0 no
H611 . C61 . H612 . 109.5 no
C59 . C61 . H613 . 109.3 no
H611 . C61 . H613 . 110.1 no
H612 . C61 . H613 . 108.2 no
C59 . C62 . H621 . 109.7 no
C59 . C62 . H622 . 109.7 no
H621 . C62 . H622 . 108.9 no
C59 . C62 . H623 . 110.2 no
H621 . C62 . H623 . 109.3 no
H622 . C62 . H623 . 109.1 no
C65 . C64 . C69 . 125.9(9) yes
C65 . C64 . N3 . 121.3(9) yes
C69 . C64 . N3 . 112.8(10) yes
C64 . C65 . H65 . 120.9 no
C64 . C65 . C66 . 118.1(10) yes
H65 . C65 . C66 . 121.0 no
C65 . C66 . H66 . 117.6 no
C65 . C66 . C67 . 120.1(11) yes
H66 . C66 . C67 . 122.4 no
C66 . C67 . H67 . 119.4 no
C66 . C67 . C68 . 119.8(10) yes
H67 . C67 . C68 . 120.7 no
C67 . C68 . C79 . 126.8(10) yes
C67 . C68 . N3 . 120.0(10) yes
C79 . C68 . N3 . 113.1(10) yes
C64 . C69 . C70 . 135.3(11) yes
C64 . C69 . N4 . 116.7(9) yes
C70 . C69 . N4 . 107.3(9) yes
C69 . C70 . H70 . 127.3 no
C69 . C70 . C71 . 105.8(10) yes
H70 . C70 . C71 . 127.0 no
C70 . C71 . C74 . 127.9(10) yes
C70 . C71 . N5 . 111.2(9) yes
C74 . C71 . N5 . 120.6(10) yes
C71 . C74 . C75 . 108.5(10) yes
C71 . C74 . C76 . 110.7(10) yes
C75 . C74 . C76 . 110.0(14) yes
C71 . C74 . C77 . 111.0(10) yes
C75 . C74 . C77 . 109.2(14) yes
C76 . C74 . C77 . 107.3(13) yes
C74 . C75 . H751 . 109.3 no
C74 . C75 . H752 . 109.3 no
H751 . C75 . H752 . 109.3 no
C74 . C75 . H753 . 109.8 no
H751 . C75 . H753 . 109.5 no
H752 . C75 . H753 . 109.6 no
C74 . C76 . H761 . 109.8 no
C74 . C76 . H762 . 109.8 no
H761 . C76 . H762 . 110.1 no
C74 . C76 . H763 . 108.9 no
H761 . C76 . H763 . 109.0 no
H762 . C76 . H763 . 109.1 no
C74 . C77 . H771 . 109.7 no
C74 . C77 . H772 . 109.9 no
H771 . C77 . H772 . 108.6 no
C74 . C77 . H773 . 110.1 no
H771 . C77 . H773 . 109.2 no
H772 . C77 . H773 . 109.3 no
C68 . C79 . C80 . 136.2(11) yes
C68 . C79 . N2 . 116.4(9) yes
C80 . C79 . N2 . 107.1(10) yes
C79 . C80 . H80 . 127.2 no
C79 . C80 . C81 . 105.5(10) yes
H80 . C80 . C81 . 127.3 no
C80 . C81 . C83 . 128.3(10) yes
C80 . C81 . N1 . 111.6(9) yes
C83 . C81 . N1 . 120.0(11) yes
C81 . C83 . C84 . 109.4(10) yes
C81 . C83 . C86 . 108.7(10) yes
C84 . C83 . C86 . 108.9(10) yes
C81 . C83 . C87 . 110.9(10) yes
C84 . C83 . C87 . 110.3(11) yes
C86 . C83 . C87 . 108.6(11) yes
C83 . C84 . H841 . 110.3 no
C83 . C84 . H842 . 109.1 no
H841 . C84 . H842 . 109.7 no
C83 . C84 . H843 . 109.4 no
H841 . C84 . H843 . 109.6 no
H842 . C84 . H843 . 108.7 no
C83 . C86 . H861 . 109.6 no
C83 . C86 . H862 . 108.8 no
H861 . C86 . H862 . 110.0 no
C83 . C86 . H863 . 108.7 no
H861 . C86 . H863 . 109.9 no
H862 . C86 . H863 . 109.7 no
C83 . C87 . H871 . 109.3 no
C83 . C87 . H872 . 108.4 no
H871 . C87 . H872 . 108.7 no
C83 . C87 . H873 . 110.2 no
H871 . C87 . H873 . 110.6 no
H872 . C87 . H873 . 109.5 no
Mo2 . C4 . O4 . 177.0(12) yes
Mo2 . C3 . O3 . 174.6(13) yes
C1 . Mo1 . C2 . 70.7(6) yes
C1 . Mo1 . N2 . 88.1(5) yes
C2 . Mo1 . N2 . 142.0(4) yes
C1 . Mo1 . N3 . 158.0(5) yes
C2 . Mo1 . N3 . 131.4(4) yes
N2 . Mo1 . N3 . 73.2(4) yes
C1 . Mo1 . N4 . 121.8(4) yes
C2 . Mo1 . N4 . 75.8(4) yes
N2 . Mo1 . N4 . 141.1(4) yes
N3 . Mo1 . N4 . 71.4(3) yes
C1 . Mo1 . P2 . 78.0(4) yes
C2 . Mo1 . P2 . 117.7(3) yes
N2 . Mo1 . P2 . 86.4(3) yes
N3 . Mo1 . P2 . 89.1(2) yes
N4 . Mo1 . P2 . 77.5(2) yes
C1 . Mo1 . P1 . 101.8(4) yes
C2 . Mo1 . P1 . 75.5(3) yes
N2 . Mo1 . P1 . 78.7(3) yes
N3 . Mo1 . P1 . 86.2(2) yes
N4 . Mo1 . P1 . 114.0(2) yes
P2 . Mo1 . P1 . 165.16(10) yes
C4 . Mo2 . C3 . 70.7(6) yes
C4 . Mo2 . N7 . 76.5(4) yes
C3 . Mo2 . N7 . 122.7(5) yes
C4 . Mo2 . N8 . 132.9(4) yes
C3 . Mo2 . N8 . 156.4(5) yes
N7 . Mo2 . N8 . 71.3(3) yes
C4 . Mo2 . N9 . 141.7(4) yes
C3 . Mo2 . N9 . 87.1(5) yes
N7 . Mo2 . N9 . 140.9(4) yes
N8 . Mo2 . N9 . 73.0(3) yes
C4 . Mo2 . P4 . 115.8(4) yes
C3 . Mo2 . P4 . 76.6(4) yes
N7 . Mo2 . P4 . 77.4(2) yes
N8 . Mo2 . P4 . 89.7(2) yes
N9 . Mo2 . P4 . 87.2(2) yes
C4 . Mo2 . P3 . 76.1(3) yes
C3 . Mo2 . P3 . 101.8(4) yes
N7 . Mo2 . P3 . 114.3(2) yes
N8 . Mo2 . P3 . 86.7(2) yes
N9 . Mo2 . P3 . 78.6(2) yes
P4 . Mo2 . P3 . 165.81(10) yes
C81 . N1 . N2 . 105.4(9) yes
Mo1 . N2 . N1 . 131.7(8) yes
Mo1 . N2 . C79 . 117.9(7) yes
N1 . N2 . C79 . 110.4(9) yes
Mo1 . N3 . C68 . 118.8(7) yes
Mo1 . N3 . C64 . 120.6(7) yes
C68 . N3 . C64 . 120.5(10) yes
Mo1 . N4 . C69 . 117.8(7) yes
Mo1 . N4 . N5 . 131.4(7) yes
C69 . N4 . N5 . 110.8(9) yes
N4 . N5 . C71 . 104.9(9) yes
C57 . N6 . N7 . 105.2(9) yes
Mo2 . N7 . N6 . 132.3(8) yes
Mo2 . N7 . C54 . 116.6(7) yes
N6 . N7 . C54 . 111.2(9) yes
Mo2 . N8 . C40 . 118.4(7) yes
Mo2 . N8 . C44 . 120.5(7) yes
C40 . N8 . C44 . 120.9(10) yes
C45 . N9 . Mo2 . 118.8(7) yes
C45 . N9 . N10 . 108.9(9) yes
Mo2 . N9 . N10 . 132.3(8) yes
C47 . N10 . N9 . 107.0(10) yes
C19 . P2 . C20 . 102.9(6) yes
C19 . P2 . C12 . 103.7(6) yes
C20 . P2 . C12 . 104.0(6) yes
C19 . P2 . Mo1 . 115.0(4) yes
C20 . P2 . Mo1 . 114.4(4) yes
C12 . P2 . Mo1 . 115.3(4) yes
C30 . P1 . C37 . 100.0(6) yes
C30 . P1 . C38 . 104.2(5) yes
C37 . P1 . C38 . 101.2(6) yes
C30 . P1 . Mo1 . 115.4(4) yes
C37 . P1 . Mo1 . 120.4(4) yes
C38 . P1 . Mo1 . 113.4(4) yes
C88 . P4 . C10 . 104.3(6) yes
C88 . P4 . C11 . 104.3(5) yes
C10 . P4 . C11 . 102.6(6) yes
C88 . P4 . Mo2 . 115.4(4) yes
C10 . P4 . Mo2 . 114.5(4) yes
C11 . P4 . Mo2 . 114.3(4) yes
C21 . P3 . C28 . 104.6(5) yes
C21 . P3 . C29 . 100.0(6) yes
C28 . P3 . C29 . 101.4(6) yes
C21 . P3 . Mo2 . 114.6(4) yes
C28 . P3 . Mo2 . 112.7(4) yes
C29 . P3 . Mo2 . 121.4(4) 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
C11 . H113 . N6 . 140 0.98 2.49 3.297(19) yes
C20 . H203 . N5 . 139 0.98 2.56 3.367(19) yes
C28 . H283 . N10 . 124 0.98 2.58 3.233(19) yes
C51 . H513 . O3 2_566 155 0.98 2.54 3.446(19) yes
C52 . H522 . O4 1_455 147 0.98 2.58 3.442(19) 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
-1 -15 1 x .
-3 15 1 x .
1 14 1 x .
1 -13 9 x .
-2 15 10 x .
0 -15 2 x .
0 0 6 x .
-2 0 2 x .
2 0 4 x .
-3 0 11 x .
-1 0 9 x .
1 0 5 x .
1 0 7 x .
1 0 1 x .
0 1 2 x .
2 0 8 x .
-3 0 5 x .
####################################################################### 
# 
# 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_20230901ArnoN
_database_code_depnum_ccdc_archive 'CCDC 2403150'
loop_
_audit_author_name
_audit_author_address
Vendier
;Centre National de la Recherche Scientifique
France
;
_audit_update_record             
;
2024-11-15 deposited with the CCDC.	2025-01-06 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         'C47 H49 Mo N5 O2 P2'
_chemical_formula_sum            'C47 H49 Mo N5 O2 P2'
_chemical_formula_weight         873.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0480 2.7340 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2960 0.4330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.75810(10)
_cell_length_b                   22.8235(2)
_cell_length_c                   29.3695(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8551.94(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    92810
_cell_measurement_theta_min      3.0010
_cell_measurement_theta_max      79.8260

_exptl_crystal_description       bloc
_exptl_crystal_colour            red

_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             3632

_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.563
_exptl_absorpt_correction_T_min  0.82164
_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            147625
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.009
_diffrn_reflns_theta_max         80.090
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9313
_reflns_number_gt                8980
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_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)+(0.0431P)²+5.6560P] 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         9313
_refine_ls_number_parameters     522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.003
_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
C1 C 0.12574(13) 0.57658(7) 0.62310(6) 0.0193(3) Uani 1 1 d . . . . .
C2 C 0.16509(13) 0.57419(6) 0.69912(6) 0.0192(3) Uani 1 1 d . . . . .
C3 C 0.52033(13) 0.68757(7) 0.68349(6) 0.0223(3) Uani 1 1 d . . . . .
H3 H 0.526566 0.657823 0.705946 0.027 Uiso 1 1 calc R U . . .
C4 C 0.60974(14) 0.71203(8) 0.66456(6) 0.0263(3) Uani 1 1 d . . . . .
H4 H 0.677009 0.698828 0.673887 0.032 Uiso 1 1 calc R U . . .
C5 C 0.60095(14) 0.75584(8) 0.63194(6) 0.0279(4) Uani 1 1 d . . . . .
H5 H 0.662134 0.772556 0.618858 0.033 Uiso 1 1 calc R U . . .
C6 C 0.50254(15) 0.77512(8) 0.61854(6) 0.0272(4) Uani 1 1 d . . . . .
H6 H 0.496664 0.805381 0.596485 0.033 Uiso 1 1 calc R U . . .
C7 C 0.41261(13) 0.75060(7) 0.63706(5) 0.0216(3) Uani 1 1 d . . . . .
H7 H 0.345493 0.763833 0.627546 0.026 Uiso 1 1 calc R U . . .
C9 C 0.19888(13) 0.71951(7) 0.68659(6) 0.0225(3) Uani 1 1 d . . . . .
H9A H 0.220728 0.757621 0.698673 0.034 Uiso 1 1 calc R U . . .
H9B H 0.138633 0.705047 0.703970 0.034 Uiso 1 1 calc R U . . .
H9C H 0.179214 0.723749 0.654502 0.034 Uiso 1 1 calc R U . . .
C10 C 0.33744(12) 0.66675(7) 0.75230(5) 0.0184(3) Uani 1 1 d . . . . .
C11 C 0.36568(13) 0.71920(7) 0.77379(6) 0.0222(3) Uani 1 1 d . . . . .
H11 H 0.365542 0.754831 0.757063 0.027 Uiso 1 1 calc R U . . .
C12 C 0.39386(14) 0.71932(8) 0.81942(6) 0.0250(3) Uani 1 1 d . . . . .
H12 H 0.412826 0.755042 0.833838 0.030 Uiso 1 1 calc R U . . .
C13 C 0.39445(14) 0.66742(8) 0.84411(6) 0.0257(3) Uani 1 1 d . . . . .
H13 H 0.413881 0.667562 0.875333 0.031 Uiso 1 1 calc R U . . .
C14 C 0.36651(13) 0.61536(8) 0.82293(6) 0.0239(3) Uani 1 1 d . . . . .
H14 H 0.366727 0.579856 0.839807 0.029 Uiso 1 1 calc R U . . .
C15 C 0.33815(12) 0.61474(7) 0.77713(5) 0.0207(3) Uani 1 1 d . . . . .
H15 H 0.319317 0.578904 0.762849 0.025 Uiso 1 1 calc R U . . .
C16 C 0.19723(12) 0.48552(7) 0.54482(5) 0.0203(3) Uani 1 1 d . . . . .
C17 C 0.14588(15) 0.43775(8) 0.52516(6) 0.0277(4) Uani 1 1 d . . . . .
H17 H 0.138483 0.402359 0.541879 0.033 Uiso 1 1 calc R U . . .
C18 C 0.10555(15) 0.44167(8) 0.48132(6) 0.0294(4) Uani 1 1 d . . . . .
H18 H 0.070607 0.409010 0.468215 0.035 Uiso 1 1 calc R U . . .
C19 C 0.11613(14) 0.49298(8) 0.45672(6) 0.0260(3) Uani 1 1 d . . . . .
H19 H 0.088420 0.495618 0.426762 0.031 Uiso 1 1 calc R U . . .
C20 C 0.16722(15) 0.54052(8) 0.47584(6) 0.0273(4) Uani 1 1 d . . . . .
H20 H 0.175517 0.575585 0.458785 0.033 Uiso 1 1 calc R U . . .
C21 C 0.20647(14) 0.53707(8) 0.52000(6) 0.0243(3) Uani 1 1 d . . . . .
H21 H 0.239767 0.570178 0.533238 0.029 Uiso 1 1 calc R U . . .
C23 C 0.17422(15) 0.42696(7) 0.63178(6) 0.0250(3) Uani 1 1 d . . . . .
H23A H 0.185494 0.388264 0.618165 0.037 Uiso 1 1 calc R U . . .
H23B H 0.100036 0.437584 0.629213 0.037 Uiso 1 1 calc R U . . .
H23C H 0.194353 0.425913 0.663972 0.037 Uiso 1 1 calc R U . . .
C24 C 0.37741(13) 0.44256(7) 0.59180(6) 0.0200(3) Uani 1 1 d . . . . .
C25 C 0.41808(14) 0.40559(7) 0.62516(6) 0.0245(3) Uani 1 1 d . . . . .
H25 H 0.379156 0.398101 0.652114 0.029 Uiso 1 1 calc R U . . .
C26 C 0.51571(15) 0.37966(8) 0.61897(7) 0.0308(4) Uani 1 1 d . . . . .
H26 H 0.543591 0.354894 0.641978 0.037 Uiso 1 1 calc R U . . .
C27 C 0.57257(15) 0.38961(8) 0.57963(7) 0.0321(4) Uani 1 1 d . . . . .
H27 H 0.639039 0.371595 0.575547 0.038 Uiso 1 1 calc R U . . .
C28 C 0.53203(15) 0.42607(8) 0.54612(7) 0.0291(4) Uani 1 1 d . . . . .
H28 H 0.570642 0.432812 0.518966 0.035 Uiso 1 1 calc R U . . .
C29 C 0.43528(13) 0.45265(7) 0.55222(6) 0.0233(3) Uani 1 1 d . . . . .
H29 H 0.408231 0.477874 0.529328 0.028 Uiso 1 1 calc R U . . .
C35 C 0.50146(13) 0.54067(7) 0.65357(5) 0.0189(3) Uani 1 1 d . . . . .
C36 C 0.60721(13) 0.53846(7) 0.64143(6) 0.0239(3) Uani 1 1 d . . . . .
H36 H 0.655697 0.516426 0.659020 0.029 Uiso 1 1 calc R U . . .
C37 C 0.64008(14) 0.56898(7) 0.60327(6) 0.0257(3) Uani 1 1 d . . . . .
H37 H 0.711457 0.567119 0.594172 0.031 Uiso 1 1 calc R U . . .
C38 C 0.56950(13) 0.60236(7) 0.57811(6) 0.0219(3) Uani 1 1 d . . . . .
H38 H 0.591762 0.623132 0.551800 0.026 Uiso 1 1 calc R U . . .
C39 C 0.46545(12) 0.60462(6) 0.59241(5) 0.0173(3) Uani 1 1 d . . . . .
C40 C 0.45193(12) 0.50848(7) 0.69002(5) 0.0188(3) Uani 1 1 d . . . . .
C41 C 0.48730(13) 0.46882(7) 0.72251(6) 0.0215(3) Uani 1 1 d . . . . .
H41 H 0.557663 0.458387 0.729325 0.026 Uiso 1 1 calc R U . . .
C42 C 0.39568(13) 0.44780(7) 0.74285(5) 0.0204(3) Uani 1 1 d . . . . .
C45 C 0.38565(14) 0.40214(7) 0.77978(6) 0.0241(3) Uani 1 1 d . . . . .
C46 C 0.28230(16) 0.36852(9) 0.77490(7) 0.0347(4) Uani 1 1 d . . . . .
H46A H 0.223466 0.396031 0.776640 0.052 Uiso 1 1 calc R U . . .
H46B H 0.276422 0.339679 0.799491 0.052 Uiso 1 1 calc R U . . .
H46C H 0.280920 0.348338 0.745454 0.052 Uiso 1 1 calc R U . . .
C47 C 0.38695(17) 0.43255(9) 0.82649(6) 0.0327(4) Uani 1 1 d . . . . .
H47A H 0.449781 0.457043 0.828998 0.049 Uiso 1 1 calc R U . . .
H47B H 0.387544 0.402893 0.850617 0.049 Uiso 1 1 calc R U . . .
H47C H 0.324353 0.457110 0.829630 0.049 Uiso 1 1 calc R U . . .
C48 C 0.47802(17) 0.35954(9) 0.77617(7) 0.0359(4) Uani 1 1 d . . . . .
H48A H 0.478183 0.341337 0.745951 0.054 Uiso 1 1 calc R U . . .
H48B H 0.471186 0.329092 0.799517 0.054 Uiso 1 1 calc R U . . .
H48C H 0.543799 0.380914 0.780747 0.054 Uiso 1 1 calc R U . . .
C49 C 0.38229(12) 0.63965(6) 0.57280(5) 0.0167(3) Uani 1 1 d . . . . .
C50 C 0.37546(13) 0.67914(7) 0.53656(5) 0.0191(3) Uani 1 1 d . . . . .
H50 H 0.427996 0.688722 0.514884 0.023 Uiso 1 1 calc R U . . .
C51 C 0.27371(12) 0.70125(7) 0.53954(5) 0.0192(3) Uani 1 1 d . . . . .
C54 C 0.21895(14) 0.74700(7) 0.51102(6) 0.0230(3) Uani 1 1 d . . . . .
C55 C 0.12223(16) 0.71947(9) 0.48876(7) 0.0329(4) Uani 1 1 d . . . . .
H55A H 0.144061 0.687114 0.468980 0.049 Uiso 1 1 calc R U . . .
H55B H 0.085581 0.749110 0.470617 0.049 Uiso 1 1 calc R U . . .
H55C H 0.075161 0.704557 0.512449 0.049 Uiso 1 1 calc R U . . .
C56 C 0.18327(18) 0.79712(8) 0.54203(6) 0.0343(4) Uani 1 1 d . . . . .
H56A H 0.134331 0.781964 0.564896 0.052 Uiso 1 1 calc R U . . .
H56B H 0.148306 0.827245 0.523737 0.052 Uiso 1 1 calc R U . . .
H56C H 0.244330 0.814215 0.557302 0.052 Uiso 1 1 calc R U . . .
C57 C 0.29227(17) 0.77057(9) 0.47437(7) 0.0349(4) Uani 1 1 d . . . . .
H57A H 0.352230 0.789967 0.488785 0.052 Uiso 1 1 calc R U . . .
H57B H 0.254502 0.798809 0.455324 0.052 Uiso 1 1 calc R U . . .
H57C H 0.317235 0.738090 0.455427 0.052 Uiso 1 1 calc R U . . .
C58 C 0.42111(12) 0.70645(7) 0.66971(5) 0.0184(3) Uani 1 1 d . . . . .
Mo1 Mo 0.26785(2) 0.57439(2) 0.64862(2) 0.01411(5) Uani 1 1 d . . . . .
N1 N 0.22105(10) 0.67639(6) 0.57470(5) 0.0187(3) Uani 1 1 d . . . . .
N2 N 0.28847(10) 0.63885(5) 0.59489(4) 0.0157(2) Uani 1 1 d . . . . .
N3 N 0.43344(10) 0.57348(5) 0.62900(5) 0.0164(3) Uani 1 1 d . . . . .
N4 N 0.34508(10) 0.51093(5) 0.69210(4) 0.0176(2) Uani 1 1 d . . . . .
N5 N 0.30976(11) 0.47388(6) 0.72471(4) 0.0196(3) Uani 1 1 d . . . . .
P1 P 0.30687(3) 0.66763(2) 0.69146(2) 0.01595(8) Uani 1 1 d . . . . .
P2 P 0.25390(3) 0.48115(2) 0.60197(2) 0.01722(8) Uani 1 1 d . . . . .
O1 O 0.04314(9) 0.57590(5) 0.60726(4) 0.0249(3) Uani 1 1 d . . . . .
O2 O 0.10709(10) 0.57658(5) 0.72890(4) 0.0265(3) 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
C1 O1 1.152(2) . ?
C1 Mo1 1.9624(17) . ?
C2 O2 1.147(2) . ?
C2 Mo1 1.9797(17) . ?
C3 C4 1.386(2) . ?
C3 C58 1.397(2) . ?
C4 C5 1.389(3) . ?
C5 C6 1.387(3) . ?
C6 C7 1.387(2) . ?
C7 C58 1.395(2) . ?
C9 P1 1.8222(16) . ?
C10 C15 1.393(2) . ?
C10 C11 1.400(2) . ?
C10 P1 1.8290(16) . ?
C11 C12 1.388(2) . ?
C12 C13 1.389(3) . ?
C13 C14 1.388(2) . ?
C14 C15 1.393(2) . ?
C16 C21 1.389(2) . ?
C16 C17 1.397(2) . ?
C16 P2 1.8304(16) . ?
C17 C18 1.390(3) . ?
C18 C19 1.383(3) . ?
C19 C20 1.385(2) . ?
C20 C21 1.393(2) . ?
C23 P2 1.8248(17) . ?
C24 C25 1.393(2) . ?
C24 C29 1.396(2) . ?
C24 P2 1.8297(17) . ?
C25 C26 1.391(3) . ?
C26 C27 1.383(3) . ?
C27 C28 1.389(3) . ?
C28 C29 1.387(2) . ?
C35 N3 1.355(2) . ?
C35 C36 1.396(2) . ?
C35 C40 1.444(2) . ?
C36 C37 1.385(3) . ?
C37 C38 1.392(2) . ?
C38 C39 1.393(2) . ?
C39 N3 1.352(2) . ?
C39 C49 1.448(2) . ?
C40 N4 1.366(2) . ?
C40 C41 1.391(2) . ?
C41 C42 1.398(2) . ?
C42 N5 1.356(2) . ?
C42 C45 1.510(2) . ?
C45 C48 1.531(2) . ?
C45 C46 1.532(3) . ?
C45 C47 1.538(2) . ?
C49 N2 1.362(2) . ?
C49 C50 1.397(2) . ?
C50 C51 1.396(2) . ?
C51 N1 1.356(2) . ?
C51 C54 1.510(2) . ?
C54 C57 1.524(3) . ?
C54 C56 1.531(2) . ?
C54 C55 1.531(3) . ?
C58 P1 1.8213(16) . ?
Mo1 N4 2.1679(13) . ?
Mo1 N2 2.1733(13) . ?
Mo1 N3 2.1899(13) . ?
Mo1 P1 2.5218(4) . ?
Mo1 P2 2.5371(4) . ?
N1 N2 1.3512(18) . ?
N4 N5 1.3548(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mo1 177.38(14) . . ?
O2 C2 Mo1 176.88(14) . . ?
C4 C3 C58 120.35(16) . . ?
C3 C4 C5 120.00(17) . . ?
C6 C5 C4 119.79(16) . . ?
C5 C6 C7 120.62(16) . . ?
C6 C7 C58 119.76(16) . . ?
C15 C10 C11 119.40(15) . . ?
C15 C10 P1 121.47(12) . . ?
C11 C10 P1 119.06(12) . . ?
C12 C11 C10 120.23(16) . . ?
C11 C12 C13 120.26(16) . . ?
C14 C13 C12 119.66(15) . . ?
C13 C14 C15 120.55(16) . . ?
C10 C15 C14 119.89(15) . . ?
C21 C16 C17 118.95(15) . . ?
C21 C16 P2 119.59(12) . . ?
C17 C16 P2 121.45(13) . . ?
C18 C17 C16 120.43(17) . . ?
C19 C18 C17 120.17(16) . . ?
C18 C19 C20 119.84(16) . . ?
C19 C20 C21 120.18(17) . . ?
C16 C21 C20 120.40(16) . . ?
C25 C24 C29 119.24(15) . . ?
C25 C24 P2 119.83(13) . . ?
C29 C24 P2 120.80(13) . . ?
C26 C25 C24 119.95(17) . . ?
C27 C26 C25 120.59(17) . . ?
C26 C27 C28 119.67(17) . . ?
C29 C28 C27 120.14(18) . . ?
C28 C29 C24 120.40(16) . . ?
N3 C35 C36 120.19(15) . . ?
N3 C35 C40 113.32(14) . . ?
C36 C35 C40 126.43(15) . . ?
C37 C36 C35 118.76(15) . . ?
C36 C37 C38 120.61(16) . . ?
C37 C38 C39 118.46(15) . . ?
N3 C39 C38 120.54(14) . . ?
N3 C39 C49 112.66(13) . . ?
C38 C39 C49 126.77(14) . . ?
N4 C40 C41 108.66(14) . . ?
N4 C40 C35 116.68(14) . . ?
C41 C40 C35 134.26(15) . . ?
C40 C41 C42 104.19(14) . . ?
N5 C42 C41 110.95(14) . . ?
N5 C42 C45 121.11(15) . . ?
C41 C42 C45 127.94(15) . . ?
C42 C45 C48 108.87(14) . . ?
C42 C45 C46 110.58(14) . . ?
C48 C45 C46 109.74(16) . . ?
C42 C45 C47 109.17(14) . . ?
C48 C45 C47 109.88(15) . . ?
C46 C45 C47 108.59(16) . . ?
N2 C49 C50 108.47(13) . . ?
N2 C49 C39 116.57(13) . . ?
C50 C49 C39 134.81(14) . . ?
C51 C50 C49 104.10(14) . . ?
N1 C51 C50 110.92(14) . . ?
N1 C51 C54 118.84(14) . . ?
C50 C51 C54 130.22(15) . . ?
C51 C54 C57 110.60(14) . . ?
C51 C54 C56 108.91(14) . . ?
C57 C54 C56 109.81(16) . . ?
C51 C54 C55 109.02(14) . . ?
C57 C54 C55 109.75(15) . . ?
C56 C54 C55 108.72(16) . . ?
C7 C58 C3 119.48(15) . . ?
C7 C58 P1 122.02(13) . . ?
C3 C58 P1 118.26(12) . . ?
C1 Mo1 C2 70.99(7) . . ?
C1 Mo1 N4 131.44(6) . . ?
C2 Mo1 N4 81.84(6) . . ?
C1 Mo1 N2 79.48(6) . . ?
C2 Mo1 N2 128.74(6) . . ?
N4 Mo1 N2 145.58(5) . . ?
C1 Mo1 N3 142.29(6) . . ?
C2 Mo1 N3 146.72(6) . . ?
N4 Mo1 N3 73.15(5) . . ?
N2 Mo1 N3 72.46(5) . . ?
C1 Mo1 P1 110.57(4) . . ?
C2 Mo1 P1 76.05(5) . . ?
N4 Mo1 P1 100.38(4) . . ?
N2 Mo1 P1 76.53(3) . . ?
N3 Mo1 P1 87.07(3) . . ?
C1 Mo1 P2 75.55(4) . . ?
C2 Mo1 P2 110.86(5) . . ?
N4 Mo1 P2 77.85(4) . . ?
N2 Mo1 P2 100.62(3) . . ?
N3 Mo1 P2 85.28(3) . . ?
P1 Mo1 P2 172.327(13) . . ?
N2 N1 C51 106.51(13) . . ?
N1 N2 C49 110.00(12) . . ?
N1 N2 Mo1 132.13(10) . . ?
C49 N2 Mo1 117.48(10) . . ?
C39 N3 C35 121.39(14) . . ?
C39 N3 Mo1 119.71(10) . . ?
C35 N3 Mo1 118.89(11) . . ?
N5 N4 C40 109.75(12) . . ?
N5 N4 Mo1 133.03(10) . . ?
C40 N4 Mo1 117.05(10) . . ?
N4 N5 C42 106.42(13) . . ?
C58 P1 C9 105.15(8) . . ?
C58 P1 C10 100.21(7) . . ?
C9 P1 C10 104.19(7) . . ?
C58 P1 Mo1 113.17(5) . . ?
C9 P1 Mo1 111.09(6) . . ?
C10 P1 Mo1 121.35(5) . . ?
C23 P2 C24 103.40(8) . . ?
C23 P2 C16 104.88(8) . . ?
C24 P2 C16 102.51(7) . . ?
C23 P2 Mo1 110.40(6) . . ?
C24 P2 Mo1 115.57(5) . . ?
C16 P2 Mo1 118.50(5) . . ?

_refine_diff_density_max         0.430
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_20231006ArnoN-4c
_database_code_depnum_ccdc_archive 'CCDC 2403149'
_audit_update_record             
;
2024-12-13 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;


_cell_length_a                   18.27310(11)
_cell_length_b                   10.97842(8)
_cell_length_c                   18.42521(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.3005(6)
_cell_angle_gamma                90
_cell_volume                     3693.30(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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'
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'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 '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            4

# Given Formula = C35 H31 F6 Mo1 N4 O3 P2 
# Dc =      1.49 Fooo =   1676.00 Mu =     43.45 M =    827.53
# Found Formula = C35 H35 F6 Mo1 N5 O3 P2 
# Dc =      1.52 FOOO =   1720.00 Mu =     43.64 M =    845.57

_chemical_formula_sum            'C35 H35 F6 Mo N5 O3 P2'
_chemical_formula_moiety         'C31 H27 F6 Mo N5 O2 P2, C4 H8 O'
_chemical_compound_source        .
_chemical_formula_weight         845.57


_cell_measurement_reflns_used    38640
_cell_measurement_theta_min      4.63
_cell_measurement_theta_max      78.88
_cell_measurement_temperature    100

_exptl_crystal_description       platelet
_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    1.521
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    4.364

# Sheldrick geometric approximatio 0.65 0.92 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)
;
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_T_max  0.92

_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       ω/2θ

# 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            70434
_diffrn_reflns_av_unetI/netI     0.073
_reflns_number_total             7972
_diffrn_reflns_av_R_equivalents  0.059
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7972 
# Theoretical number of reflections is about 16199 


_diffrn_reflns_theta_min         4.690
_diffrn_reflns_theta_max         80.510
_diffrn_measured_fraction_theta_max 0.985

_diffrn_reflns_theta_full        77.290
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -23
_reflns_limit_h_max              23
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_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         -1.08
_refine_diff_density_max         0.65


# 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     469
_refine_ls_number_reflns         7972
_refine_ls_R_factor_ref          0.0441
_refine_ls_wR_factor_ref         0.1201
_refine_ls_goodness_of_fit_ref   0.9484
_refine_ls_shift/su_max          0.0015023
_refine_ls_shift/su_mean         0.0000273


# Computed with I/sigma = -10 
_reflns_number_all               7972
_refine_ls_R_factor_all          0.0441
_refine_ls_wR_factor_all         0.1201

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7295
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_gt          0.1174


_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) + ( 0.09P)² + 3.76P] 
 ,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 0.156541(10) 0.224508(18) 0.722508(10) 0.0247 1.0000 Uani . . . . . .
P1 P 0.15134(4) 0.01721(6) 0.65960(4) 0.0297 1.0000 Uani . . . . . .
P2 P 0.15286(4) 0.44660(6) 0.75651(4) 0.0301 1.0000 Uani . . . . . .
F32 F -0.15098(11) 0.2898(2) 0.61766(13) 0.0560 1.0000 Uani . . . . . .
N1 N -0.00460(12) 0.2678(2) 0.64647(13) 0.0293 1.0000 Uani . . . . . .
N3 N 0.20865(12) 0.27654(19) 0.62197(12) 0.0281 1.0000 Uani . . . . . .
F41 F 0.50186(11) 0.2873(2) 0.83405(14) 0.0664 1.0000 Uani . . . . . .
N2 N 0.06896(12) 0.2636(2) 0.64219(12) 0.0277 1.0000 Uani . . . . . .
F33 F -0.12641(12) 0.4255(2) 0.54038(15) 0.0693 1.0000 Uani . . . . . .
F42 F 0.42365(14) 0.2653(3) 0.91624(14) 0.0755 1.0000 Uani . . . . . .
F43 F 0.44204(13) 0.4404(2) 0.87094(14) 0.0681 1.0000 Uani . . . . . .
O1 O 0.04014(13) 0.2339(2) 0.84104(13) 0.0473 1.0000 Uani . . . . . .
N5 N 0.30905(13) 0.2766(2) 0.81397(13) 0.0318 1.0000 Uani . . . . . .
O2 O 0.20954(13) 0.0382(2) 0.84139(11) 0.0455 1.0000 Uani . . . . . .
F34 F -0.13324(14) 0.2403(3) 0.50885(18) 0.0944 1.0000 Uani . . . . . .
C25 C 0.28237(15) 0.2896(2) 0.62146(15) 0.0309 1.0000 Uani . . . . . .
C24 C 0.31701(16) 0.3108(3) 0.55658(16) 0.0368 1.0000 Uani . . . . . .
H24 H 0.3686 0.3185 0.5560 0.0441 1.0000 Uiso . . . . . .
C26 C 0.08918(15) 0.2911(2) 0.57363(14) 0.0308 1.0000 Uani . . . . . .
C38 C 0.38709(15) 0.3033(3) 0.72164(16) 0.0354 1.0000 Uani . . . . . .
H38 H 0.4305 0.3164 0.6958 0.0419 1.0000 Uiso . . . . . .
C2 C 0.18996(15) 0.1056(3) 0.79684(14) 0.0336 1.0000 Uani . . . . . .
C23 C 0.27466(17) 0.3211(3) 0.49314(16) 0.0410 1.0000 Uani . . . . . .
H23 H 0.2972 0.3320 0.4482 0.0495 1.0000 Uiso . . . . . .
C16 C 0.21008(17) 0.5729(3) 0.64095(16) 0.0394 1.0000 Uani . . . . . .
H16 H 0.1657 0.5509 0.6154 0.0471 1.0000 Uiso . . . . . .
C22 C 0.19880(17) 0.3146(3) 0.49488(15) 0.0382 1.0000 Uani . . . . . .
H22 H 0.1696 0.3243 0.4515 0.0458 1.0000 Uiso . . . . . .
C37 C 0.31601(14) 0.2849(2) 0.69358(15) 0.0300 1.0000 Uani . . . . . .
C10 C 0.14307(18) -0.1234(3) 0.71167(17) 0.0411 1.0000 Uani . . . . . .
H101 H 0.1874 -0.1350 0.7427 0.0621 1.0000 Uiso . . . . . .
H102 H 0.1004 -0.1185 0.7418 0.0621 1.0000 Uiso . . . . . .
H103 H 0.1375 -0.1926 0.6781 0.0621 1.0000 Uiso . . . . . .
C31 C -0.10886(16) 0.3134(3) 0.56208(16) 0.0383 1.0000 Uani . . . . . .
C19 C 0.06619(17) 0.5228(3) 0.73615(19) 0.0429 1.0000 Uani . . . . . .
H191 H 0.0591 0.5324 0.6834 0.0640 1.0000 Uiso . . . . . .
H192 H 0.0261 0.4737 0.7546 0.0640 1.0000 Uiso . . . . . .
H193 H 0.0664 0.6030 0.7594 0.0640 1.0000 Uiso . . . . . .
C1 C 0.08281(15) 0.2252(3) 0.79762(15) 0.0333 1.0000 Uani . . . . . .
C39 C 0.37890(15) 0.2978(3) 0.79617(16) 0.0360 1.0000 Uani . . . . . .
C21 C 0.16690(15) 0.2938(2) 0.56057(14) 0.0304 1.0000 Uani . . . . . .
O3 O 0.50302(19) 0.1427(4) 0.0840(2) 0.0940 1.0000 Uani . . . . . .
C15 C 0.26329(19) 0.6361(3) 0.60502(19) 0.0476 1.0000 Uani . . . . . .
H15 H 0.2553 0.6568 0.5552 0.0571 1.0000 Uiso . . . . . .
C11 C 0.22054(15) 0.5417(2) 0.71360(15) 0.0330 1.0000 Uani . . . . . .
C8 C 0.23738(15) -0.0048(2) 0.61457(15) 0.0334 1.0000 Uani . . . . . .
C29 C -0.02997(15) 0.2986(3) 0.57888(15) 0.0330 1.0000 Uani . . . . . .
C30 C 0.02656(16) 0.3150(3) 0.53082(14) 0.0359 1.0000 Uani . . . . . .
H30 H 0.0228 0.3368 0.4809 0.0427 1.0000 Uiso . . . . . .
C18 C 0.16844(19) 0.4708(3) 0.85342(16) 0.0423 1.0000 Uani . . . . . .
H181 H 0.1272 0.4378 0.8796 0.0632 1.0000 Uiso . . . . . .
H182 H 0.2137 0.4296 0.8700 0.0632 1.0000 Uiso . . . . . .
H183 H 0.1730 0.5584 0.8634 0.0632 1.0000 Uiso . . . . . .
C6 C 0.36962(18) -0.0098(3) 0.6263(2) 0.0489 1.0000 Uani . . . . . .
H6 H 0.4131 -0.0093 0.6560 0.0585 1.0000 Uiso . . . . . .
C3 C 0.24225(17) -0.0120(3) 0.53994(17) 0.0429 1.0000 Uani . . . . . .
H3 H 0.1989 -0.0129 0.5097 0.0511 1.0000 Uiso . . . . . .
C40 C 0.43588(16) 0.3214(3) 0.85356(17) 0.0436 1.0000 Uani . . . . . .
C5 C 0.37330(19) -0.0163(4) 0.5520(2) 0.0535 1.0000 Uani . . . . . .
H5 H 0.4197 -0.0204 0.5305 0.0639 1.0000 Uiso . . . . . .
C9 C 0.07828(16) -0.0026(3) 0.59013(17) 0.0402 1.0000 Uani . . . . . .
H91 H 0.0306 0.0084 0.6120 0.0596 1.0000 Uiso . . . . . .
H92 H 0.0837 0.0582 0.5517 0.0596 1.0000 Uiso . . . . . .
H93 H 0.0810 -0.0844 0.5694 0.0596 1.0000 Uiso . . . . . .
C7 C 0.30205(17) -0.0041(3) 0.65770(17) 0.0409 1.0000 Uani . . . . . .
H7 H 0.2996 0.0009 0.7090 0.0489 1.0000 Uiso . . . . . .
C12 C 0.28583(18) 0.5740(3) 0.75015(19) 0.0465 1.0000 Uani . . . . . .
H12 H 0.2939 0.5524 0.7998 0.0555 1.0000 Uiso . . . . . .
C4 C 0.3103(2) -0.0173(4) 0.5092(2) 0.0564 1.0000 Uani . . . . . .
H4 H 0.3128 -0.0218 0.4578 0.0668 1.0000 Uiso . . . . . .
C13 C 0.33914(19) 0.6382(4) 0.7135(2) 0.0569 1.0000 Uani . . . . . .
H13 H 0.3840 0.6604 0.7385 0.0687 1.0000 Uiso . . . . . .
C14 C 0.3277(2) 0.6682(3) 0.6416(2) 0.0534 1.0000 Uani . . . . . .
H14 H 0.3644 0.7114 0.6166 0.0638 1.0000 Uiso . . . . . .
C49 C 0.5307(4) 0.0286(6) 0.1066(4) 0.1023 1.0000 Uani . . . . . .
N4 N 0.27061(12) 0.2687(2) 0.75018(12) 0.0280 1.0000 Uani . . . . . .
C51 C 0.5622(4) 0.2203(7) 0.0717(5) 0.1225 1.0000 Uani . . . . . .
C50 C 0.5989(5) 0.0506(8) 0.1430(5) 0.1304 1.0000 Uani . . . . . .
C52 C 0.6301(4) 0.1519(12) 0.0963(6) 0.1606 1.0000 Uani . . . . . .
H491 H 0.5368 -0.0240 0.0657 0.1237 1.0000 Uiso . . . . . .
H492 H 0.4972 -0.0108 0.1382 0.1237 1.0000 Uiso . . . . . .
H511 H 0.5569 0.2947 0.0996 0.1463 1.0000 Uiso . . . . . .
H512 H 0.5627 0.2431 0.0217 0.1463 1.0000 Uiso . . . . . .
H501 H 0.6297 -0.0204 0.1454 0.1584 1.0000 Uiso . . . . . .
H502 H 0.5931 0.0779 0.1923 0.1584 1.0000 Uiso . . . . . .
H11 H 0.6642 0.2005 0.1235 0.1856 1.0000 Uiso . . . . . .
H17 H 0.6543 0.1167 0.0560 0.1856 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.619(8)
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 . P1 . 2.5540(7) yes
Mo1 . P2 . 2.5190(7) yes
Mo1 . N3 . 2.192(2) yes
Mo1 . N2 . 2.178(2) yes
Mo1 . C2 . 1.971(3) yes
Mo1 . C1 . 1.970(3) yes
Mo1 . N4 . 2.181(2) yes
P1 . C10 . 1.827(3) yes
P1 . C8 . 1.823(3) yes
P1 . C9 . 1.825(3) yes
P2 . C19 . 1.817(3) yes
P2 . C11 . 1.823(3) yes
P2 . C18 . 1.816(3) yes
F32 . C31 . 1.331(4) yes
N1 . N2 . 1.350(3) yes
N1 . C29 . 1.354(4) yes
N3 . C25 . 1.355(3) yes
N3 . C21 . 1.352(3) yes
F41 . C40 . 1.326(4) yes
N2 . C26 . 1.364(3) yes
F33 . C31 . 1.330(4) yes
F42 . C40 . 1.336(4) yes
F43 . C40 . 1.348(4) yes
O1 . C1 . 1.143(4) yes
N5 . C39 . 1.351(4) yes
N5 . N4 . 1.347(3) yes
O2 . C2 . 1.152(3) yes
F34 . C31 . 1.330(4) yes
C25 . C24 . 1.395(4) yes
C25 . C37 . 1.442(4) yes
C24 . H24 . 0.948 no
C24 . C23 . 1.380(4) yes
C26 . C21 . 1.450(4) yes
C26 . C30 . 1.389(4) yes
C38 . H38 . 0.953 no
C38 . C37 . 1.393(4) yes
C38 . C39 . 1.389(4) yes
C23 . H23 . 0.947 no
C23 . C22 . 1.390(4) yes
C16 . H16 . 0.953 no
C16 . C15 . 1.384(4) yes
C16 . C11 . 1.388(4) yes
C22 . H22 . 0.950 no
C22 . C21 . 1.383(4) yes
C37 . N4 . 1.370(3) yes
C10 . H101 . 0.981 no
C10 . H102 . 0.977 no
C10 . H103 . 0.982 no
C31 . C29 . 1.471(4) yes
C19 . H191 . 0.980 no
C19 . H192 . 0.982 no
C19 . H193 . 0.979 no
C39 . C40 . 1.477(4) yes
O3 . C49 . 1.408(7) yes
O3 . C51 . 1.402(8) yes
C15 . H15 . 0.951 no
C15 . C14 . 1.379(5) yes
C11 . C12 . 1.392(4) yes
C8 . C3 . 1.384(4) yes
C8 . C7 . 1.397(4) yes
C29 . C30 . 1.399(4) yes
C30 . H30 . 0.950 no
C18 . H181 . 0.980 no
C18 . H182 . 0.981 no
C18 . H183 . 0.981 no
C6 . H6 . 0.946 no
C6 . C5 . 1.375(5) yes
C6 . C7 . 1.386(4) yes
C3 . H3 . 0.950 no
C3 . C4 . 1.388(4) yes
C5 . H5 . 0.951 no
C5 . C4 . 1.370(6) yes
C9 . H91 . 0.982 no
C9 . H92 . 0.981 no
C9 . H93 . 0.978 no
C7 . H7 . 0.950 no
C12 . H12 . 0.950 no
C12 . C13 . 1.398(5) yes
C4 . H4 . 0.952 no
C13 . H13 . 0.955 no
C13 . C14 . 1.373(6) yes
C14 . H14 . 0.954 no
C49 . C50 . 1.411(10) yes
C49 . H491 . 0.959 no
C49 . H492 . 0.964 no
C51 . C52 . 1.504(12) yes
C51 . H511 . 0.972 no
C51 . H512 . 0.956 no
C50 . C52 . 1.529(13) yes
C50 . H501 . 0.961 no
C50 . H502 . 0.967 no
C52 . H11 . 0.948 no
C52 . H17 . 0.962 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
P1 . Mo1 . P2 . 167.03(2) yes
P1 . Mo1 . N3 . 81.85(6) yes
P2 . Mo1 . N3 . 88.56(6) yes
P1 . Mo1 . N2 . 81.63(6) yes
P2 . Mo1 . N2 . 87.24(6) yes
N3 . Mo1 . N2 . 72.95(8) yes
P1 . Mo1 . C2 . 74.34(8) yes
P2 . Mo1 . C2 . 118.60(8) yes
N3 . Mo1 . C2 . 128.81(10) yes
N2 . Mo1 . C2 . 143.25(10) yes
P1 . Mo1 . C1 . 107.96(8) yes
P2 . Mo1 . C1 . 78.20(8) yes
N3 . Mo1 . C1 . 157.69(10) yes
N2 . Mo1 . C1 . 88.39(10) yes
C2 . Mo1 . C1 . 73.51(12) yes
P1 . Mo1 . N4 . 108.79(6) yes
P2 . Mo1 . N4 . 76.20(6) yes
N3 . Mo1 . N4 . 72.31(8) yes
N2 . Mo1 . N4 . 141.66(8) yes
C2 . Mo1 . N4 . 73.63(10) yes
C1 . Mo1 . N4 . 120.61(10) yes
Mo1 . P1 . C10 . 121.12(10) yes
Mo1 . P1 . C8 . 107.93(9) yes
C10 . P1 . C8 . 102.59(13) yes
Mo1 . P1 . C9 . 115.94(10) yes
C10 . P1 . C9 . 101.18(15) yes
C8 . P1 . C9 . 106.55(14) yes
Mo1 . P2 . C19 . 115.20(11) yes
Mo1 . P2 . C11 . 114.90(9) yes
C19 . P2 . C11 . 104.36(14) yes
Mo1 . P2 . C18 . 112.42(10) yes
C19 . P2 . C18 . 103.69(15) yes
C11 . P2 . C18 . 105.09(14) yes
N2 . N1 . C29 . 105.0(2) yes
Mo1 . N3 . C25 . 119.93(18) yes
Mo1 . N3 . C21 . 119.60(18) yes
C25 . N3 . C21 . 120.5(2) yes
Mo1 . N2 . N1 . 132.28(17) yes
Mo1 . N2 . C26 . 116.99(17) yes
N1 . N2 . C26 . 110.7(2) yes
C39 . N5 . N4 . 105.3(2) yes
N3 . C25 . C24 . 120.6(3) yes
N3 . C25 . C37 . 112.1(2) yes
C24 . C25 . C37 . 127.2(3) yes
C25 . C24 . H24 . 120.7 no
C25 . C24 . C23 . 118.8(3) yes
H24 . C24 . C23 . 120.5 no
N2 . C26 . C21 . 117.5(2) yes
N2 . C26 . C30 . 108.7(2) yes
C21 . C26 . C30 . 133.8(3) yes
H38 . C38 . C37 . 128.3 no
H38 . C38 . C39 . 128.7 no
C37 . C38 . C39 . 103.0(2) yes
Mo1 . C2 . O2 . 178.5(2) yes
C24 . C23 . H23 . 120.1 no
C24 . C23 . C22 . 120.2(3) yes
H23 . C23 . C22 . 119.8 no
H16 . C16 . C15 . 119.4 no
H16 . C16 . C11 . 119.7 no
C15 . C16 . C11 . 120.9(3) yes
C23 . C22 . H22 . 120.2 no
C23 . C22 . C21 . 119.0(3) yes
H22 . C22 . C21 . 120.9 no
C25 . C37 . C38 . 133.9(2) yes
C25 . C37 . N4 . 117.2(2) yes
C38 . C37 . N4 . 108.7(2) yes
P1 . C10 . H101 . 109.4 no
P1 . C10 . H102 . 109.7 no
H101 . C10 . H102 . 109.7 no
P1 . C10 . H103 . 109.4 no
H101 . C10 . H103 . 109.2 no
H102 . C10 . H103 . 109.6 no
F32 . C31 . F34 . 105.3(3) yes
F32 . C31 . F33 . 105.7(2) yes
F34 . C31 . F33 . 105.5(3) yes
F32 . C31 . C29 . 114.1(2) yes
F34 . C31 . C29 . 112.7(3) yes
F33 . C31 . C29 . 112.8(3) yes
P2 . C19 . H191 . 109.5 no
P2 . C19 . H192 . 109.5 no
H191 . C19 . H192 . 109.3 no
P2 . C19 . H193 . 109.6 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.4 no
Mo1 . C1 . O1 . 175.5(3) yes
C38 . C39 . N5 . 112.8(2) yes
C38 . C39 . C40 . 126.8(3) yes
N5 . C39 . C40 . 120.2(3) yes
C26 . C21 . C22 . 126.8(3) yes
C26 . C21 . N3 . 112.4(2) yes
C22 . C21 . N3 . 120.8(3) yes
C49 . O3 . C51 . 108.5(5) yes
C16 . C15 . H15 . 119.8 no
C16 . C15 . C14 . 119.8(3) yes
H15 . C15 . C14 . 120.3 no
P2 . C11 . C16 . 119.4(2) yes
P2 . C11 . C12 . 121.3(2) yes
C16 . C11 . C12 . 119.1(3) yes
P1 . C8 . C3 . 123.4(2) yes
P1 . C8 . C7 . 117.7(2) yes
C3 . C8 . C7 . 118.6(3) yes
C31 . C29 . N1 . 121.2(3) yes
C31 . C29 . C30 . 126.5(3) yes
N1 . C29 . C30 . 112.3(2) yes
C29 . C30 . C26 . 103.2(2) yes
C29 . C30 . H30 . 128.2 no
C26 . C30 . H30 . 128.6 no
P2 . C18 . H181 . 109.7 no
P2 . C18 . H182 . 109.6 no
H181 . C18 . H182 . 109.4 no
P2 . C18 . H183 . 109.6 no
H181 . C18 . H183 . 109.4 no
H182 . C18 . H183 . 109.3 no
H6 . C6 . C5 . 120.1 no
H6 . C6 . C7 . 120.0 no
C5 . C6 . C7 . 119.8(3) yes
C8 . C3 . H3 . 119.8 no
C8 . C3 . C4 . 120.2(3) yes
H3 . C3 . C4 . 120.0 no
C39 . C40 . F43 . 112.9(3) yes
C39 . C40 . F42 . 113.6(3) yes
F43 . C40 . F42 . 104.9(3) yes
C39 . C40 . F41 . 112.3(3) yes
F43 . C40 . F41 . 105.6(3) yes
F42 . C40 . F41 . 106.9(3) yes
C6 . C5 . H5 . 119.8 no
C6 . C5 . C4 . 120.0(3) yes
H5 . C5 . C4 . 120.1 no
P1 . C9 . H91 . 109.4 no
P1 . C9 . H92 . 109.4 no
H91 . C9 . H92 . 109.2 no
P1 . C9 . H93 . 109.7 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C8 . C7 . C6 . 120.7(3) yes
C8 . C7 . H7 . 119.6 no
C6 . C7 . H7 . 119.7 no
C11 . C12 . H12 . 119.9 no
C11 . C12 . C13 . 119.7(3) yes
H12 . C12 . C13 . 120.4 no
C3 . C4 . C5 . 120.7(3) yes
C3 . C4 . H4 . 119.2 no
C5 . C4 . H4 . 120.1 no
C12 . C13 . H13 . 119.7 no
C12 . C13 . C14 . 120.4(3) yes
H13 . C13 . C14 . 119.9 no
C15 . C14 . C13 . 120.2(3) yes
C15 . C14 . H14 . 119.7 no
C13 . C14 . H14 . 120.1 no
O3 . C49 . C50 . 106.7(6) yes
O3 . C49 . H491 . 110.7 no
C50 . C49 . H491 . 110.4 no
O3 . C49 . H492 . 110.4 no
C50 . C49 . H492 . 111.1 no
H491 . C49 . H492 . 107.5 no
Mo1 . N4 . C37 . 116.95(18) yes
Mo1 . N4 . N5 . 132.70(17) yes
C37 . N4 . N5 . 110.2(2) yes
O3 . C51 . C52 . 106.3(6) yes
O3 . C51 . H511 . 109.3 no
C52 . C51 . H511 . 111.0 no
O3 . C51 . H512 . 110.6 no
C52 . C51 . H512 . 112.5 no
H511 . C51 . H512 . 107.2 no
C49 . C50 . C52 . 101.5(7) yes
C49 . C50 . H501 . 112.8 no
C52 . C50 . H501 . 112.6 no
C49 . C50 . H502 . 111.8 no
C52 . C50 . H502 . 111.1 no
H501 . C50 . H502 . 107.1 no
C50 . C52 . C51 . 102.2(6) yes
C50 . C52 . H11 . 111.4 no
C51 . C52 . H11 . 113.3 no
C50 . C52 . H17 . 109.6 no
C51 . C52 . H17 . 111.6 no
H11 . C52 . H17 . 108.6 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
C24 . H24 . O3 4_555 167 0.95 2.52 3.454(5) yes
C38 . H38 . O3 4_555 155 0.95 2.53 3.422(5) yes
C9 . H92 . C26 . 124 0.98 2.59 3.245(5) 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 ARCHIVE-HKL.CIF 

