# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_rm-069-2022bred
_database_code_depnum_ccdc_archive 'CCDC 2226627'
loop_
_audit_author_name
_audit_author_address
'Hill A.F.'
;Australian National University
Australia
;
_audit_update_record             
;
2022-12-15 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_audit_creation_date             2022-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
a.hill@anu.edu.au
richard.manzano@anu.eud.au
_chemical_name_common            ?
_chemical_name_systematic        W(u-CF)(AuCl)(CO)2(Tp*)
_chemical_formula_moiety         'C18 H22 Au B Cl F N6 O2 W'
_chemical_formula_sum            'C18 H22 Au B Cl F N6 O2 W'
_chemical_formula_weight         800.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H22 Au B Cl F N6 O2'
_chemical_oxdiff_usercomment     
'Grown from slow evaporation of a dcm hexane solution'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6629(9)
_cell_length_b                   10.2338(5)
_cell_length_c                   20.6113(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.744(7)
_cell_angle_gamma                90
_cell_volume                     2367.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5144
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      29.2450
_cell_measurement_theta_min      3.9740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.190
_exptl_absorpt_correction_T_max  0.61248
_exptl_absorpt_correction_T_min  0.60550
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020) Spherical absorption correction using equivalent radius and absorption coefficient. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 4 28 0.0703
-5 -5 27 0.0797
3 -14 -4 0.0981
6 -1 -29 0.0610
1 13 -11 0.0708
-4 13 12 0.0769
-15 0 -5 0.0176
16 -1 -1 0.0162
12 6 11 0.0347
9 -10 -17 0.0675

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.048
_exptl_crystal_size_rad          0.053
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.4007 3.9988 27.6536 0.1245 0.5183 0.8461
-5.2418 -4.9268 27.2443 0.2171 0.9046 0.3669
2.6576 -14.1496 -4.4805 0.1237 0.5159 -0.8477
6.2865 -1.0139 -28.7936 -0.1632 -0.6796 -0.7152
0.7091 13.3674 -10.8054 -0.2077 -0.8658 0.4552
-4.2112 12.8781 12.4497 -0.0620 -0.2588 0.9639
-14.7291 -0.4580 -5.2974 0.9426 -0.3337 0.0091
15.9130 -0.7098 -0.8070 -0.9510 0.2283 -0.2083
11.5621 5.8654 10.7605 -0.8851 0.2123 0.4142
9.2190 -9.9154 -17.3682 -0.2619 0.0632 -0.9630

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10721
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.630
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
'List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω -8.00 49.00 1.00 187.50 -- 11.61 37.00 60.00 57 2 ω -37.00 82.00 1.00 187.50 -- 11.61 0.00 0.00 119'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0609216000
_diffrn_orient_matrix_UB_12      -0.0179674000
_diffrn_orient_matrix_UB_13      -0.0070012000
_diffrn_orient_matrix_UB_21      0.0138662000
_diffrn_orient_matrix_UB_22      -0.0427633000
_diffrn_orient_matrix_UB_23      0.0281367000
_diffrn_orient_matrix_UB_31      -0.0097368000
_diffrn_orient_matrix_UB_32      0.0514622000
_diffrn_orient_matrix_UB_33      0.0209001000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3942
_reflns_number_total             4839
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.972
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4839
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0734
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C15(H15)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.84462(3) 0.14034(2) 0.34165(2) 0.03726(10) Uani 1 1 d . . . . .
W1 W 0.63759(2) 0.26922(2) 0.35002(2) 0.02580(9) Uani 1 1 d . . . . .
Cl1 Cl 1.0456(2) 0.1332(2) 0.36187(11) 0.0599(6) Uani 1 1 d . . . . .
F1 F 0.6267(5) -0.0002(4) 0.2821(2) 0.0718(15) Uani 1 1 d . . . . .
O1 O 0.4705(6) 0.0679(5) 0.3941(3) 0.0620(16) Uani 1 1 d . . . . .
O2 O 0.4708(5) 0.2590(5) 0.2027(2) 0.0519(15) Uani 1 1 d . . . . .
N1 N 0.5248(5) 0.4191(5) 0.3762(2) 0.0253(12) Uani 1 1 d . . . . .
N2 N 0.5824(5) 0.5243(5) 0.4141(2) 0.0241(12) Uani 1 1 d . . . . .
N3 N 0.7438(5) 0.3014(5) 0.4538(2) 0.0304(13) Uani 1 1 d . . . . .
N4 N 0.7797(5) 0.4257(5) 0.4750(2) 0.0289(12) Uani 1 1 d . . . . .
N5 N 0.7374(5) 0.4376(5) 0.3258(2) 0.0251(12) Uani 1 1 d . . . . .
N6 N 0.7560(5) 0.5451(4) 0.3669(2) 0.0259(12) Uani 1 1 d . . . . .
C1 C 0.6681(7) 0.1088(6) 0.3140(3) 0.0416(19) Uani 1 1 d . . . . .
C2 C 0.5316(7) 0.1446(7) 0.3798(4) 0.0408(18) Uani 1 1 d . . . . .
C3 C 0.5298(7) 0.2677(7) 0.2564(3) 0.0360(17) Uani 1 1 d . . . . .
C4 C 0.4071(6) 0.4370(7) 0.3660(3) 0.0294(15) Uani 1 1 d . . . . .
C5 C 0.3889(6) 0.5527(6) 0.3969(3) 0.0304(15) Uani 1 1 d . . . . .
H5 H 0.315791 0.588157 0.397534 0.036 Uiso 1 1 calc R . . . .
C6 C 0.4984(6) 0.6047(6) 0.4262(3) 0.0264(15) Uani 1 1 d . . . . .
C7 C 0.3140(6) 0.3428(7) 0.3292(4) 0.0416(18) Uani 1 1 d . . . . .
H7A H 0.339518 0.302324 0.293496 0.062 Uiso 1 1 calc GR . . . .
H7B H 0.240562 0.388578 0.310649 0.062 Uiso 1 1 calc GR . . . .
H7C H 0.302093 0.276890 0.359930 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.5280(7) 0.7287(6) 0.4650(3) 0.0406(18) Uani 1 1 d . . . . .
H8A H 0.582991 0.710850 0.507996 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.456597 0.766241 0.471559 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.563597 0.788853 0.440416 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.8000(7) 0.2213(7) 0.5048(3) 0.0399(18) Uani 1 1 d . . . . .
C10 C 0.8697(6) 0.2943(8) 0.5570(3) 0.0425(19) Uani 1 1 d . . . . .
H10 H 0.916815 0.262381 0.597757 0.051 Uiso 1 1 calc R . . . .
C11 C 0.8567(6) 0.4235(8) 0.5373(3) 0.0357(17) Uani 1 1 d . . . . .
C12 C 0.7841(8) 0.0762(7) 0.5007(4) 0.058(2) Uani 1 1 d . . . . .
H12A H 0.701702 0.055304 0.495027 0.087 Uiso 1 1 calc GR . . . .
H12B H 0.831486 0.036947 0.541520 0.087 Uiso 1 1 calc GR . . . .
H12C H 0.808852 0.043367 0.463059 0.087 Uiso 1 1 calc GR . . . .
C13 C 0.9119(7) 0.5420(8) 0.5734(3) 0.050(2) Uani 1 1 d . . . . .
H13A H 0.965374 0.579654 0.550452 0.075 Uiso 1 1 calc GR . . . .
H13B H 0.955381 0.519347 0.618623 0.075 Uiso 1 1 calc GR . . . .
H13C H 0.850944 0.604193 0.574748 0.075 Uiso 1 1 calc GR . . . .
C14 C 0.7792(5) 0.4694(6) 0.2724(3) 0.0256(14) Uani 1 1 d . . . . .
C15 C 0.8222(6) 0.5958(6) 0.2803(3) 0.0346(17) Uani 1 1 d . . . . .
H15 H 0.855385 0.641428 0.250778 0.042 Uiso 1 1 calc R . . . .
C16 C 0.8067(6) 0.6410(6) 0.3394(3) 0.0303(15) Uani 1 1 d . . . . .
C17 C 0.7747(7) 0.3778(7) 0.2156(3) 0.0417(19) Uani 1 1 d . . . . .
H17A H 0.825721 0.304393 0.231725 0.063 Uiso 1 1 calc GR . . . .
H17B H 0.800924 0.422064 0.181131 0.063 Uiso 1 1 calc GR . . . .
H17C H 0.694373 0.347767 0.197278 0.063 Uiso 1 1 calc GR . . . .
C18 C 0.8306(6) 0.7726(6) 0.3711(4) 0.0397(18) Uani 1 1 d . . . . .
H18A H 0.756454 0.815610 0.368764 0.060 Uiso 1 1 calc GR . . . .
H18B H 0.875549 0.823697 0.347531 0.060 Uiso 1 1 calc GR . . . .
H18C H 0.875279 0.763336 0.417394 0.060 Uiso 1 1 calc GR . . . .
B1 B 0.7174(7) 0.5418(7) 0.4323(4) 0.0289(17) Uani 1 1 d . . . . .
H1 H 0.749(6) 0.631(6) 0.459(3) 0.040(19) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 W1 2.7974(4) . ?
Au1 Cl1 2.268(2) . ?
Au1 C1 2.007(8) . ?
W1 N1 2.182(5) . ?
W1 N3 2.186(5) . ?
W1 N5 2.211(5) . ?
W1 C1 1.876(6) . ?
W1 C2 1.987(8) . ?
W1 C3 1.997(7) . ?
F1 C1 1.318(7) . ?
O1 C2 1.150(8) . ?
O2 C3 1.137(8) . ?
N1 N2 1.391(6) . ?
N1 C4 1.344(8) . ?
N2 C6 1.353(8) . ?
N2 B1 1.526(9) . ?
N3 N4 1.373(7) . ?
N3 C9 1.354(8) . ?
N4 C11 1.354(8) . ?
N4 B1 1.538(9) . ?
N5 N6 1.370(6) . ?
N5 C14 1.359(7) . ?
N6 C16 1.347(8) . ?
N6 B1 1.534(8) . ?
C4 C5 1.387(9) . ?
C4 C7 1.496(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.364(9) . ?
C6 C8 1.490(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.378(10) . ?
C9 C12 1.496(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(10) . ?
C11 C13 1.477(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.381(9) . ?
C14 C17 1.489(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.360(9) . ?
C16 C18 1.490(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
B1 H1 1.08(6) . ?

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
Cl1 Au1 W1 150.49(6) . . ?
C1 Au1 W1 42.08(18) . . ?
C1 Au1 Cl1 167.42(19) . . ?
N1 W1 Au1 159.27(13) . . ?
N1 W1 N3 82.63(18) . . ?
N1 W1 N5 84.15(18) . . ?
N3 W1 Au1 82.06(14) . . ?
N3 W1 N5 84.87(19) . . ?
N5 W1 Au1 80.64(12) . . ?
C1 W1 Au1 45.8(2) . . ?
C1 W1 N1 154.9(3) . . ?
C1 W1 N3 113.7(3) . . ?
C1 W1 N5 115.1(3) . . ?
C1 W1 C2 76.2(3) . . ?
C1 W1 C3 75.4(3) . . ?
C2 W1 Au1 109.7(2) . . ?
C2 W1 N1 84.7(2) . . ?
C2 W1 N3 91.7(3) . . ?
C2 W1 N5 168.6(2) . . ?
C2 W1 C3 90.7(3) . . ?
C3 W1 Au1 105.3(2) . . ?
C3 W1 N1 88.9(2) . . ?
C3 W1 N3 170.9(2) . . ?
C3 W1 N5 91.1(2) . . ?
N2 N1 W1 116.8(4) . . ?
C4 N1 W1 135.8(4) . . ?
C4 N1 N2 107.4(5) . . ?
N1 N2 B1 122.6(5) . . ?
C6 N2 N1 108.0(5) . . ?
C6 N2 B1 129.3(5) . . ?
N4 N3 W1 119.6(4) . . ?
C9 N3 W1 134.1(5) . . ?
C9 N3 N4 105.7(5) . . ?
N3 N4 B1 118.5(5) . . ?
C11 N4 N3 110.7(5) . . ?
C11 N4 B1 130.1(6) . . ?
N6 N5 W1 119.4(4) . . ?
C14 N5 W1 134.2(4) . . ?
C14 N5 N6 106.0(5) . . ?
N5 N6 B1 119.4(5) . . ?
C16 N6 N5 109.8(5) . . ?
C16 N6 B1 130.8(5) . . ?
W1 C1 Au1 92.1(3) . . ?
F1 C1 Au1 119.2(5) . . ?
F1 C1 W1 148.7(6) . . ?
O1 C2 W1 176.2(6) . . ?
O2 C3 W1 175.6(6) . . ?
N1 C4 C5 108.8(6) . . ?
N1 C4 C7 124.1(6) . . ?
C5 C4 C7 127.1(6) . . ?
C4 C5 H5 126.4 . . ?
C6 C5 C4 107.1(6) . . ?
C6 C5 H5 126.4 . . ?
N2 C6 C5 108.6(5) . . ?
N2 C6 C8 122.9(6) . . ?
C5 C6 C8 128.5(6) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 109.7(6) . . ?
N3 C9 C12 122.0(7) . . ?
C10 C9 C12 128.3(7) . . ?
C9 C10 H10 126.4 . . ?
C9 C10 C11 107.2(6) . . ?
C11 C10 H10 126.4 . . ?
N4 C11 C10 106.7(6) . . ?
N4 C11 C13 123.4(7) . . ?
C10 C11 C13 129.9(6) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 C15 109.1(5) . . ?
N5 C14 C17 122.8(6) . . ?
C15 C14 C17 128.1(6) . . ?
C14 C15 H15 126.5 . . ?
C16 C15 C14 107.0(6) . . ?
C16 C15 H15 126.5 . . ?
N6 C16 C15 108.0(6) . . ?
N6 C16 C18 121.7(6) . . ?
C15 C16 C18 130.2(6) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 B1 N4 110.2(5) . . ?
N2 B1 N6 108.4(5) . . ?
N2 B1 H1 114(4) . . ?
N4 B1 H1 109(3) . . ?
N6 B1 N4 108.3(5) . . ?
N6 B1 H1 107(3) . . ?


_ins_header                      
'TITL rm-069-2022bred in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.71073 11.662949 10.233835 20.611280 90.0000 105.7440 90.0000 ZERR 4.00 0.000858 0.000513 0.001194 0.0000 0.0067 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H B N O F Cl Au UNIT 72.00 88.00 4.00 24.00 8.00 4.00 4.00 4.00 TREF HKLF 4 END'
_measurement_temperature         150
_olex2_submission_original_sample_id W(u-CF)(AuCl)(CO)2(Tp*)
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
'Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling'
_oxdiff_exptl_absorpt_empirical_full_max 2.096
_oxdiff_exptl_absorpt_empirical_full_min 0.772
_chemical_properties_physical    Air-sensitive,Heat-sensitive,Light-sensitive
####################################################################### 
# 
# 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_rm-075-2022red_twin1
_database_code_depnum_ccdc_archive 'CCDC 2226628'
loop_
_audit_author_name
_audit_author_address
'Hill A.F.'
;Australian National University
Australia
;
_audit_update_record             
;
2022-12-15 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_audit_creation_date             2022-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
a.hill@anu.edu.au
richard.manzano@anu.eud.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 B F Mo N6 O2'
_chemical_formula_sum            'C18 H22 B F Mo N6 O2'
_chemical_formula_weight         480.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H22 B F N6 O2 Mo'
_chemical_oxdiff_usercomment     'Evap of many solvents'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.9256(3)
_cell_length_b                   13.8329(7)
_cell_length_c                   19.1940(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.493(4)
_cell_angle_gamma                90
_cell_volume                     2090.82(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9328
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      29.5430
_cell_measurement_theta_min      3.5370
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -19 -4 0.1439
0 19 4 0.1367
-11 5 6 0.1684
11 -2 -6 0.1726
0 0 27 0.0194
0 0 -27 0.0194

_exptl_crystal_recrystallization_method 
'Grown from the evaporation of a acetonitrole, benzene, chloroform, dichloromethane, ethanol, tetrahydrofuran solvent mixture.'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.3635 -19.3020 -3.8353 -0.2309 -0.9623 -0.1435
-0.2986 19.3066 3.8048 0.2311 0.9631 0.1377
-10.6621 5.3324 6.1740 0.0414 0.1744 0.9838
11.0336 -2.3325 -5.7852 -0.0046 -0.0211 -0.9998
0.1894 -0.4625 26.8218 0.9881 -0.1300 0.0818
-0.1894 0.4625 -26.8218 -0.9881 0.1300 -0.0818

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4958
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.260
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00   7.00   1.00   42.80    --  -11.30 -77.00  60.00   26
  2  ω    -14.00  13.00   1.00   42.80    --  -11.30 -99.00   0.00   27
  3  ω     40.00  89.00   1.00   42.80    --   11.61 178.00 -30.00   49
  4  ω    -13.00  81.00   1.00   42.80    --   11.61  37.00  30.00   94
  5  ω    -20.00  34.00   1.00   42.80    --   11.61  77.00-150.00   54
  6  ω    -11.00  86.00   1.00   42.80    --   11.61  37.00 120.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0199339000
_diffrn_orient_matrix_UB_12      0.0050270000
_diffrn_orient_matrix_UB_13      0.0367866000
_diffrn_orient_matrix_UB_21      0.0067153000
_diffrn_orient_matrix_UB_22      0.0507825000
_diffrn_orient_matrix_UB_23      -0.0040192000
_diffrn_orient_matrix_UB_31      -0.0875777000
_diffrn_orient_matrix_UB_32      0.0050384000
_diffrn_orient_matrix_UB_33      0.0037541000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4423
_reflns_number_total             4958
_reflns_odcompleteness_completeness 89.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.671
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4958
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+10.5732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1489
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8528(11)
 0.1472(11)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C17-C14
 1.5 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C12)
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C15(H15)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.54320(7) 0.72639(4) 0.63018(3) 0.02126(17) Uani 1 1 d . . . . .
F1 F 0.3855(10) 0.5778(4) 0.7237(4) 0.095(3) Uani 1 1 d . . . . .
O1 O 0.8318(8) 0.6902(4) 0.7504(3) 0.0488(16) Uani 1 1 d . . . . .
O2 O 0.3892(7) 0.8712(4) 0.7317(3) 0.0369(13) Uani 1 1 d . . . . .
N1 N 0.6721(6) 0.8443(4) 0.5754(3) 0.0176(11) Uani 1 1 d . . . . .
N2 N 0.6457(7) 0.8496(4) 0.5041(3) 0.0195(11) Uani 1 1 d . . . . .
N3 N 0.6448(7) 0.6357(4) 0.5490(3) 0.0192(11) Uani 1 1 d . . . . .
N4 N 0.6418(7) 0.6704(4) 0.4815(3) 0.0196(11) Uani 1 1 d . . . . .
N5 N 0.3351(6) 0.7475(3) 0.5447(3) 0.0188(12) Uani 1 1 d . . . . .
N6 N 0.3696(6) 0.7618(4) 0.4764(3) 0.0195(11) Uani 1 1 d . . . . .
C1 C 0.4393(9) 0.6307(5) 0.6808(4) 0.0316(17) Uani 1 1 d . . . . .
C2 C 0.7309(9) 0.7056(5) 0.7025(4) 0.0285(16) Uani 1 1 d . . . . .
C3 C 0.4492(8) 0.8181(5) 0.6933(3) 0.0219(14) Uani 1 1 d . . . . .
C4 C 0.7640(8) 0.9212(4) 0.5973(4) 0.0235(15) Uani 1 1 d . . . . .
C5 C 0.7949(9) 0.9768(5) 0.5405(4) 0.0292(16) Uani 1 1 d . . . . .
H5 H 0.856058 1.035955 0.541814 0.035 Uiso 1 1 calc R . . . .
C6 C 0.7209(9) 0.9307(5) 0.4819(4) 0.0274(16) Uani 1 1 d . . . . .
C7 C 0.8198(10) 0.9387(5) 0.6736(4) 0.0323(18) Uani 1 1 d . . . . .
H7A H 0.720838 0.955041 0.697582 0.048 Uiso 1 1 calc GR . . . .
H7B H 0.901110 0.992288 0.678414 0.048 Uiso 1 1 calc GR . . . .
H7C H 0.873787 0.880202 0.694481 0.048 Uiso 1 1 calc GR . . . .
C8 C 0.7111(11) 0.9602(6) 0.4077(4) 0.040(2) Uani 1 1 d . . . . .
H8A H 0.773386 0.913627 0.381811 0.060 Uiso 1 1 calc GR . . . .
H8B H 0.761415 1.024507 0.404531 0.060 Uiso 1 1 calc GR . . . .
H8C H 0.591950 0.961942 0.387417 0.060 Uiso 1 1 calc GR . . . .
C9 C 0.7197(8) 0.5501(5) 0.5499(3) 0.0230(14) Uani 1 1 d . . . . .
C10 C 0.7652(8) 0.5284(5) 0.4843(4) 0.0263(16) Uani 1 1 d . . . . .
H10 H 0.819481 0.471130 0.471002 0.032 Uiso 1 1 calc R . . . .
C11 C 0.7167(8) 0.6054(5) 0.4426(3) 0.0204(14) Uani 1 1 d . . . . .
C12 C 0.7516(9) 0.4895(5) 0.6147(4) 0.0310(12) Uani 1 1 d . . . . .
H12A H 0.810448 0.528295 0.652739 0.046 Uiso 1 1 calc GR . . . .
H12B H 0.822103 0.433853 0.605364 0.046 Uiso 1 1 calc GR . . . .
H12C H 0.643063 0.466758 0.628526 0.046 Uiso 1 1 calc GR . . . .
C13 C 0.7354(10) 0.6213(6) 0.3660(4) 0.0345(17) Uani 1 1 d . . . . .
H13A H 0.623367 0.618523 0.338672 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.808407 0.570810 0.349748 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.786598 0.684766 0.359992 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.1639(8) 0.7449(4) 0.5432(3) 0.0240(15) Uani 1 1 d D . . . .
C15 C 0.0930(8) 0.7583(4) 0.4743(4) 0.0269(16) Uani 1 1 d . . . . .
H15 H -0.024881 0.759894 0.458275 0.032 Uiso 1 1 calc R . . . .
C16 C 0.2236(8) 0.7687(5) 0.4333(4) 0.0238(14) Uani 1 1 d . . . . .
C17 C 0.0710(8) 0.7298(5) 0.6110(3) 0.0310(12) Uani 1 1 d D . . . .
H17A H 0.097878 0.665450 0.630535 0.046 Uiso 1 1 calc GR . . . .
H17B H -0.051996 0.735575 0.598704 0.046 Uiso 1 1 calc GR . . . .
H17C H 0.109530 0.779091 0.645952 0.046 Uiso 1 1 calc GR . . . .
C18 C 0.2197(9) 0.7845(6) 0.3561(4) 0.0347(17) Uani 1 1 d . . . . .
H18A H 0.271990 0.846966 0.347580 0.052 Uiso 1 1 calc GR . . . .
H18B H 0.101650 0.784291 0.334387 0.052 Uiso 1 1 calc GR . . . .
H18C H 0.282735 0.732707 0.335772 0.052 Uiso 1 1 calc GR . . . .
B1 B 0.5542(9) 0.7678(6) 0.4601(4) 0.0228(16) Uani 1 1 d . . . . .
H1 H 0.558191 0.780213 0.409026 0.027 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N1 2.247(5) . ?
Mo1 N3 2.221(5) . ?
Mo1 N5 2.210(5) . ?
Mo1 C1 1.886(7) . ?
Mo1 C2 1.938(8) . ?
Mo1 C3 1.959(7) . ?
F1 C1 1.214(8) . ?
O1 C2 1.167(9) . ?
O2 C3 1.177(8) . ?
N1 N2 1.364(7) . ?
N1 C4 1.330(8) . ?
N2 C6 1.361(8) . ?
N2 B1 1.542(9) . ?
N3 N4 1.379(7) . ?
N3 C9 1.324(8) . ?
N4 C11 1.349(8) . ?
N4 B1 1.550(9) . ?
N5 N6 1.384(7) . ?
N5 C14 1.354(8) . ?
N6 C16 1.347(8) . ?
N6 B1 1.532(8) . ?
C4 C5 1.380(10) . ?
C4 C7 1.500(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.366(10) . ?
C6 C8 1.475(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.381(9) . ?
C9 C12 1.498(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.362(10) . ?
C11 C13 1.509(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.389(10) . ?
C14 C17 1.581(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(9) . ?
C16 C18 1.495(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
B1 H1 1.0000 . ?

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
N3 Mo1 N1 82.06(19) . . ?
N5 Mo1 N1 84.12(18) . . ?
N5 Mo1 N3 81.55(19) . . ?
C1 Mo1 N1 176.9(3) . . ?
C1 Mo1 N3 100.3(3) . . ?
C1 Mo1 N5 98.2(3) . . ?
C1 Mo1 C2 82.6(3) . . ?
C1 Mo1 C3 85.3(3) . . ?
C2 Mo1 N1 95.1(2) . . ?
C2 Mo1 N3 96.3(2) . . ?
C2 Mo1 N5 177.8(2) . . ?
C2 Mo1 C3 88.1(3) . . ?
C3 Mo1 N1 92.5(2) . . ?
C3 Mo1 N3 173.3(2) . . ?
C3 Mo1 N5 94.0(2) . . ?
N2 N1 Mo1 118.8(4) . . ?
C4 N1 Mo1 134.0(4) . . ?
C4 N1 N2 106.9(5) . . ?
N1 N2 B1 121.3(5) . . ?
C6 N2 N1 109.6(5) . . ?
C6 N2 B1 129.0(6) . . ?
N4 N3 Mo1 119.6(4) . . ?
C9 N3 Mo1 133.9(4) . . ?
C9 N3 N4 106.5(5) . . ?
N3 N4 B1 120.7(5) . . ?
C11 N4 N3 109.1(5) . . ?
C11 N4 B1 130.2(6) . . ?
N6 N5 Mo1 120.8(4) . . ?
C14 N5 Mo1 132.5(4) . . ?
C14 N5 N6 106.7(5) . . ?
N5 N6 B1 119.7(5) . . ?
C16 N6 N5 110.1(5) . . ?
C16 N6 B1 130.2(6) . . ?
F1 C1 Mo1 168.4(7) . . ?
O1 C2 Mo1 173.2(6) . . ?
O2 C3 Mo1 178.0(6) . . ?
N1 C4 C5 109.6(6) . . ?
N1 C4 C7 121.9(6) . . ?
C5 C4 C7 128.5(6) . . ?
C4 C5 H5 126.5 . . ?
C6 C5 C4 107.0(6) . . ?
C6 C5 H5 126.5 . . ?
N2 C6 C5 106.8(6) . . ?
N2 C6 C8 123.6(7) . . ?
C5 C6 C8 129.5(7) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 110.2(6) . . ?
N3 C9 C12 123.0(6) . . ?
C10 C9 C12 126.8(6) . . ?
C9 C10 H10 126.8 . . ?
C11 C10 C9 106.3(6) . . ?
C11 C10 H10 126.8 . . ?
N4 C11 C10 107.9(6) . . ?
N4 C11 C13 122.7(6) . . ?
C10 C11 C13 129.4(6) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 C15 108.3(6) . . ?
N5 C14 C17 122.9(6) . . ?
C15 C14 C17 128.7(6) . . ?
C14 C15 H15 126.0 . . ?
C16 C15 C14 107.9(6) . . ?
C16 C15 H15 126.0 . . ?
N6 C16 C15 106.9(6) . . ?
N6 C16 C18 122.6(6) . . ?
C15 C16 C18 130.5(6) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 B1 N4 108.9(5) . . ?
N2 B1 H1 110.2 . . ?
N4 B1 H1 110.2 . . ?
N6 B1 N2 109.2(6) . . ?
N6 B1 N4 108.0(5) . . ?
N6 B1 H1 110.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 N1 N2 C6 174.1(4) . . . . ?
Mo1 N1 N2 B1 -10.0(7) . . . . ?
Mo1 N1 C4 C5 -172.5(4) . . . . ?
Mo1 N1 C4 C7 7.4(10) . . . . ?
Mo1 N3 N4 C11 177.1(4) . . . . ?
Mo1 N3 N4 B1 -5.4(7) . . . . ?
Mo1 N3 C9 C10 -177.3(5) . . . . ?
Mo1 N3 C9 C12 1.2(10) . . . . ?
Mo1 N5 N6 C16 177.4(4) . . . . ?
Mo1 N5 N6 B1 -2.9(7) . . . . ?
Mo1 N5 C14 C15 -176.8(4) . . . . ?
Mo1 N5 C14 C17 3.6(9) . . . . ?
N1 N2 C6 C5 -0.2(7) . . . . ?
N1 N2 C6 C8 -177.6(6) . . . . ?
N1 N2 B1 N4 -52.4(7) . . . . ?
N1 N2 B1 N6 65.3(7) . . . . ?
N1 C4 C5 C6 -1.0(8) . . . . ?
N2 N1 C4 C5 0.9(7) . . . . ?
N2 N1 C4 C7 -179.1(6) . . . . ?
N3 Mo1 C1 F1 137(3) . . . . ?
N3 N4 C11 C10 1.0(7) . . . . ?
N3 N4 C11 C13 -179.7(6) . . . . ?
N3 N4 B1 N2 62.0(7) . . . . ?
N3 N4 B1 N6 -56.5(7) . . . . ?
N3 C9 C10 C11 0.7(8) . . . . ?
N4 N3 C9 C10 -0.1(7) . . . . ?
N4 N3 C9 C12 178.4(6) . . . . ?
N5 Mo1 C1 F1 -140(3) . . . . ?
N5 N6 C16 C15 -0.3(7) . . . . ?
N5 N6 C16 C18 179.8(6) . . . . ?
N5 N6 B1 N2 -57.0(7) . . . . ?
N5 N6 B1 N4 61.3(7) . . . . ?
N5 C14 C15 C16 0.3(7) . . . . ?
N6 N5 C14 C15 -0.4(7) . . . . ?
N6 N5 C14 C17 -180.0(5) . . . . ?
C2 Mo1 C1 F1 42(3) . . . . ?
C3 Mo1 C1 F1 -47(3) . . . . ?
C4 N1 N2 C6 -0.5(7) . . . . ?
C4 N1 N2 B1 175.4(5) . . . . ?
C4 C5 C6 N2 0.7(8) . . . . ?
C4 C5 C6 C8 178.0(7) . . . . ?
C6 N2 B1 N4 122.7(7) . . . . ?
C6 N2 B1 N6 -119.7(7) . . . . ?
C7 C4 C5 C6 179.0(7) . . . . ?
C9 N3 N4 C11 -0.6(7) . . . . ?
C9 N3 N4 B1 176.9(5) . . . . ?
C9 C10 C11 N4 -1.1(8) . . . . ?
C9 C10 C11 C13 179.7(7) . . . . ?
C11 N4 B1 N2 -121.1(7) . . . . ?
C11 N4 B1 N6 120.4(7) . . . . ?
C12 C9 C10 C11 -177.7(6) . . . . ?
C14 N5 N6 C16 0.4(7) . . . . ?
C14 N5 N6 B1 -179.8(6) . . . . ?
C14 C15 C16 N6 0.0(7) . . . . ?
C14 C15 C16 C18 179.9(7) . . . . ?
C16 N6 B1 N2 122.7(7) . . . . ?
C16 N6 B1 N4 -119.0(7) . . . . ?
C17 C14 C15 C16 179.8(6) . . . . ?
B1 N2 C6 C5 -175.6(6) . . . . ?
B1 N2 C6 C8 6.9(11) . . . . ?
B1 N4 C11 C10 -176.1(6) . . . . ?
B1 N4 C11 C13 3.2(10) . . . . ?
B1 N6 C16 C15 -180.0(7) . . . . ?
B1 N6 C16 C18 0.1(11) . . . . ?


_ins_header                      
;
TITL rm-075-2022red_twin1 in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 0.71073   7.925640  13.832919  19.194048  90.0000  96.4930  90.0000
ZERR    4.00   0.000332   0.000714   0.000871   0.0000   0.0040   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H B N O F Mo
UNIT 72.00 88.00 4.00 24.00 8.00 4.00 4.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
SIZE 0.04 0.29 0.43
TREF
HKLF 4
END
;
_olex2_submission_original_sample_id '[Mo(CF)(CO)2(Tp*)]'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.132
_oxdiff_exptl_absorpt_empirical_full_min 0.872
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8528(11)
2 0.1472(11)


