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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_YC250222
_database_code_depnum_ccdc_archive 'CCDC 2382356'
loop_
_audit_author_name
_audit_author_address
'Carine Duhayon'
;LCC CNRS
France
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT021_YC250222            
;
PROBLEM: Ratio Unique / Expected Reflections too High ...      1.074
RESPONSE: Author Response: ... The fcf file contains all the merged data ( 3786) but only 3526 of them are marked as "included". 260 are flagged "h" i.e. rejected high angle reflections, also marked "excluded".This information is embedded as a #comment a end of the fcf file. See _refine_special_details for the filters used
;
# Added during the CSD deposition process: Friday 06 September 2024 03:31 PM
# end Validation Reply Form


_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;


#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.63127(6)
_cell_length_b                   12.19906(5)
_cell_length_c                   22.48435(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3464.60(3)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  '-P 2ac 2ab '
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
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
I -0.3257 6.8362 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Found Formula = C18 H17 I1 N1 P1 
# Dc =      1.55 FOOO =   1600.00 Mu =    153.28 M =    405.22

_chemical_formula_sum            'C18 H17 I1 N1 P1'
_chemical_formula_moiety         'C18 H17 N P, I'
_chemical_compound_source        .
_chemical_formula_weight         405.22


_cell_measurement_reflns_used    85154
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      80.08
_cell_measurement_temperature    100

_exptl_crystal_description       planar
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_max          0.180

_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    15.328

# Sheldrick geometric approximatio 0.09 0.63 
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_T_max  0.63
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_device       Area
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       
; 
 'XtaLAB Synergy, Dualflex,HyPix, (Rigaku, 2021) 
;
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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            116235
_diffrn_reflns_av_unetI/netI     0.027
_reflns_number_total             3786
_diffrn_reflns_av_R_equivalents  0.062
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 3786 
# Theoretical number of reflections is about 7591 


_diffrn_reflns_theta_min         3.932
# The actual theta max before filtering is 80.399 
_diffrn_reflns_theta_max         74.340
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        80.399
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              0
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   1.71
_oxford_diffrn_Wilson_scale      0.33

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

_refine_diff_density_min         -1.09
_refine_diff_density_max         2.63


# 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     190
_refine_ls_number_reflns         3526
_refine_ls_R_factor_ref          0.0343
_refine_ls_wR_factor_ref         0.0955
_refine_ls_goodness_of_fit_ref   0.9675
_refine_ls_shift/su_max          0.0022051
_refine_ls_shift/su_mean         0.0003104


# Computed with I/sigma = -10 
_reflns_number_all               3526
_refine_ls_R_factor_all          0.0343
_refine_ls_wR_factor_all         0.0955

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3498
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_gt          0.0952


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #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 + 4.71P] 
 ,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 0.38836(19) 0.2865(3) 0.69576(10) 0.0213 1.0000 Uani . . . . . .
C2 C 0.4717(2) 0.1021(2) 0.62712(11) 0.0199 1.0000 Uani . . . . . .
C3 C 0.4148(2) 0.0370(2) 0.66622(12) 0.0256 1.0000 Uani . . . . . .
C4 C 0.4117(2) -0.0751(2) 0.65546(14) 0.0288 1.0000 Uani . . . . . .
C5 C 0.4647(2) -0.1160(2) 0.60650(14) 0.0277 1.0000 Uani . . . . . .
C6 C 0.5213(2) -0.0448(2) 0.57051(11) 0.0282 1.0000 Uani . . . . . .
C7 C 0.60189(17) 0.3019(2) 0.64966(10) 0.0173 1.0000 Uani . . . . . .
C8 C 0.60867(19) 0.4097(2) 0.67095(12) 0.0236 1.0000 Uani . . . . . .
C9 C 0.7066(2) 0.4530(2) 0.68533(11) 0.0238 1.0000 Uani . . . . . .
C10 C 0.7973(2) 0.3908(2) 0.67790(12) 0.0229 1.0000 Uani . . . . . .
C11 C 0.7903(2) 0.2847(2) 0.65642(13) 0.0279 1.0000 Uani . . . . . .
C12 C 0.6926(2) 0.2395(2) 0.64257(12) 0.0254 1.0000 Uani . . . . . .
C13 C 0.4231(2) 0.3087(2) 0.56742(10) 0.0214 1.0000 Uani . . . . . .
C14 C 0.3155(2) 0.3268(4) 0.56037(15) 0.0464 1.0000 Uani . . . . . .
C15 C 0.2778(3) 0.3749(3) 0.50827(18) 0.0548 1.0000 Uani . . . . . .
C16 C 0.3484(3) 0.4039(3) 0.46382(14) 0.0391 1.0000 Uani . . . . . .
C17 C 0.4543(3) 0.3824(2) 0.46979(13) 0.0307 1.0000 Uani . . . . . .
C18 C 0.4925(2) 0.3349(2) 0.52160(11) 0.0255 1.0000 Uani . . . . . .
N1 N 0.52531(19) 0.06447(18) 0.57976(9) 0.0263 1.0000 Uani . . . . . .
P1 P 0.47182(4) 0.24992(5) 0.63518(2) 0.0166 1.0000 Uani . . . . . .
I1 I 0.612433(13) 0.123400(12) 0.803669(7) 0.0234 1.0000 Uani . . . . . .
H11 H 0.3838 0.3648 0.6976 0.0311 1.0000 Uiso R . . . . .
H12 H 0.4185 0.2592 0.7314 0.0308 1.0000 Uiso R . . . . .
H13 H 0.3165 0.2569 0.6908 0.0309 1.0000 Uiso R . . . . .
H31 H 0.3790 0.0682 0.6989 0.0324 1.0000 Uiso R . . . . .
H41 H 0.3743 -0.1215 0.6817 0.0353 1.0000 Uiso R . . . . .
H51 H 0.4619 -0.1905 0.5969 0.0317 1.0000 Uiso R . . . . .
H61 H 0.5589 -0.0729 0.5377 0.0360 1.0000 Uiso R . . . . .
H81 H 0.5464 0.4506 0.6755 0.0297 1.0000 Uiso R . . . . .
H91 H 0.7119 0.5243 0.6992 0.0273 1.0000 Uiso R . . . . .
H101 H 0.8636 0.4203 0.6877 0.0269 1.0000 Uiso R . . . . .
H111 H 0.8522 0.2430 0.6517 0.0342 1.0000 Uiso R . . . . .
H121 H 0.6886 0.1668 0.6287 0.0292 1.0000 Uiso R . . . . .
H141 H 0.2676 0.3071 0.5898 0.0560 1.0000 Uiso R . . . . .
H151 H 0.2051 0.3884 0.5031 0.0640 1.0000 Uiso R . . . . .
H161 H 0.3224 0.4368 0.4293 0.0471 1.0000 Uiso R . . . . .
H171 H 0.5031 0.3994 0.4393 0.0368 1.0000 Uiso R . . . . .
H181 H 0.5637 0.3211 0.5257 0.0333 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.871(13)
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 . P1 . 1.779(2) yes
C1 . H11 . 0.958 no
C1 . H12 . 0.948 no
C1 . H13 . 0.983 no
C2 . C3 . 1.386(4) yes
C2 . N1 . 1.343(3) yes
C2 . P1 . 1.812(3) yes
C3 . C4 . 1.389(4) yes
C3 . H31 . 0.944 no
C4 . C5 . 1.382(4) yes
C4 . H41 . 0.943 no
C5 . C6 . 1.387(4) yes
C5 . H51 . 0.934 no
C6 . N1 . 1.350(4) yes
C6 . H61 . 0.941 no
C7 . C8 . 1.402(4) yes
C7 . C12 . 1.384(3) yes
C7 . P1 . 1.791(2) yes
C8 . C9 . 1.383(4) yes
C8 . H81 . 0.937 no
C9 . C10 . 1.384(4) yes
C9 . H91 . 0.926 no
C10 . C11 . 1.385(4) yes
C10 . H101 . 0.937 no
C11 . C12 . 1.388(4) yes
C11 . H111 . 0.938 no
C12 . H121 . 0.942 no
C13 . C14 . 1.385(4) yes
C13 . C18 . 1.391(4) yes
C13 . P1 . 1.793(2) yes
C14 . C15 . 1.394(5) yes
C14 . H141 . 0.928 no
C15 . C16 . 1.386(5) yes
C15 . H151 . 0.940 no
C16 . C17 . 1.370(5) yes
C16 . H161 . 0.934 no
C17 . C18 . 1.387(4) yes
C17 . H171 . 0.945 no
C18 . H181 . 0.920 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 . C1 . H11 . 108.6 no
P1 . C1 . H12 . 108.7 no
H11 . C1 . H12 . 109.7 no
P1 . C1 . H13 . 111.6 no
H11 . C1 . H13 . 108.5 no
H12 . C1 . H13 . 109.7 no
C3 . C2 . N1 . 124.6(2) yes
C3 . C2 . P1 . 120.5(2) yes
N1 . C2 . P1 . 114.79(19) yes
C2 . C3 . C4 . 117.9(3) yes
C2 . C3 . H31 . 120.8 no
C4 . C3 . H31 . 121.3 no
C3 . C4 . C5 . 118.7(3) yes
C3 . C4 . H41 . 119.7 no
C5 . C4 . H41 . 121.6 no
C4 . C5 . C6 . 119.3(2) yes
C4 . C5 . H51 . 121.1 no
C6 . C5 . H51 . 119.6 no
C5 . C6 . N1 . 123.2(2) yes
C5 . C6 . H61 . 119.2 no
N1 . C6 . H61 . 117.5 no
C8 . C7 . C12 . 120.3(2) yes
C8 . C7 . P1 . 116.76(17) yes
C12 . C7 . P1 . 122.9(2) yes
C7 . C8 . C9 . 119.5(2) yes
C7 . C8 . H81 . 119.1 no
C9 . C8 . H81 . 121.4 no
C8 . C9 . C10 . 120.2(2) yes
C8 . C9 . H91 . 120.1 no
C10 . C9 . H91 . 119.7 no
C9 . C10 . C11 . 120.1(2) yes
C9 . C10 . H101 . 120.0 no
C11 . C10 . H101 . 119.9 no
C10 . C11 . C12 . 120.4(2) yes
C10 . C11 . H111 . 119.5 no
C12 . C11 . H111 . 120.0 no
C11 . C12 . C7 . 119.5(2) yes
C11 . C12 . H121 . 119.7 no
C7 . C12 . H121 . 120.8 no
C14 . C13 . C18 . 119.8(2) yes
C14 . C13 . P1 . 119.9(2) yes
C18 . C13 . P1 . 120.3(2) yes
C13 . C14 . C15 . 119.9(3) yes
C13 . C14 . H141 . 121.1 no
C15 . C14 . H141 . 118.9 no
C14 . C15 . C16 . 119.5(3) yes
C14 . C15 . H151 . 120.8 no
C16 . C15 . H151 . 119.6 no
C15 . C16 . C17 . 120.6(3) yes
C15 . C16 . H161 . 118.9 no
C17 . C16 . H161 . 120.5 no
C16 . C17 . C18 . 120.1(3) yes
C16 . C17 . H171 . 121.6 no
C18 . C17 . H171 . 118.3 no
C13 . C18 . C17 . 119.9(3) yes
C13 . C18 . H181 . 120.0 no
C17 . C18 . H181 . 120.0 no
C6 . N1 . C2 . 116.2(2) yes
C2 . P1 . C13 . 108.21(12) yes
C2 . P1 . C7 . 111.79(12) yes
C13 . P1 . C7 . 109.15(11) yes
C2 . P1 . C1 . 109.02(13) yes
C13 . P1 . C1 . 110.28(12) yes
C7 . P1 . C1 . 108.39(11) 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    0.39000
;
####################################################################### 
# 
# 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_OussamaP1PF6
_database_code_depnum_ccdc_archive 'CCDC 2382357'
loop_
_audit_author_name
_audit_author_address
'Carine Duhayon'
;LCC CNRS
France
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT021_OussamaP1PF6        
;
PROBLEM: Ratio Unique / Expected Reflections too High ...      1.054
RESPONSE: Author Response: ... The fcf file contains all the merged data ( 4154) but only 3926 of them are marked as "included". 228 are flagged "h" i.e. rejected high angle reflections, also marked "excluded".This information is embedded as a #comment a end of the fcf file. See _refine_special_details for the filters used
;
# Added during the CSD deposition process: Friday 06 September 2024 03:31 PM
# end Validation Reply Form


_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;


#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   24.3853(6)
_cell_length_b                   12.66120(10)
_cell_length_c                   13.16820(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.506(2)
_cell_angle_gamma                90
_cell_volume                     4020.92(11)

_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'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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            8

_chemical_formula_sum            'C18 H17 F6 N P2'
_chemical_formula_moiety         'C18 H17 N P, F6 P'
_chemical_compound_source        .
_chemical_formula_weight         423.28


_cell_measurement_reflns_used    62132
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      76.90
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.070
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_max          0.180

_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1728.000
_exptl_absorpt_coefficient_mu    2.497

# Sheldrick geometric approximatio 0.80 0.84 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.84
_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_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            76149
_diffrn_reflns_av_unetI/netI     0.038
_reflns_number_total             4154
_diffrn_reflns_av_R_equivalents  0.043
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4154 
# Theoretical number of reflections is about 8502 


_diffrn_reflns_theta_min         3.665
# The actual theta max before filtering is 76.987 
_diffrn_reflns_theta_max         71.884
_diffrn_measured_fraction_theta_max 0.976

_diffrn_reflns_theta_full        70.828
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_reflns_limit_h_min              -30
_reflns_limit_h_max              30
_reflns_limit_k_min              0
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   2.02
_oxford_diffrn_Wilson_scale      0.17

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

_refine_diff_density_min         -0.39
_refine_diff_density_max         0.41


# 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     244
_refine_ls_number_reflns         3926
_refine_ls_R_factor_ref          0.0329
_refine_ls_wR_factor_ref         0.0878
_refine_ls_goodness_of_fit_ref   0.9861
_refine_ls_shift/su_max          0.0008887
_refine_ls_shift/su_mean         0.0000860


# Computed with I/sigma = -10 
_reflns_number_all               3926
_refine_ls_R_factor_all          0.0329
_refine_ls_wR_factor_all         0.0878

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3857
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_gt          0.0875


_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) + ( 0.04P)² + 7.71P] 
 ,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
P1 P 0.362049(16) 0.20482(3) 0.44708(3) 0.0193 1.0000 Uani . . . . . .
P2 P 0.311509(16) -0.17090(3) 0.30455(3) 0.0203 1.0000 Uani . . . . . .
C1 C 0.30403(6) 0.12506(13) 0.46561(12) 0.0212 1.0000 Uani . . . . . .
C2 C 0.37151(7) 0.20412(13) 0.31383(12) 0.0233 1.0000 Uani . . . . . .
N3 N 0.33433(7) 0.15472(13) 0.23890(12) 0.0281 0.4000 Uani . . . . . .
C3 C 0.33433(7) 0.15472(13) 0.23890(12) 0.0281 0.6000 Uani . . . . . .
C4 C 0.34272(7) 0.16408(14) 0.13700(13) 0.0270 1.0000 Uani . . . . . .
C5 C 0.38769(8) 0.22031(15) 0.11366(13) 0.0321 1.0000 Uani . . . . . .
C6 C 0.42400(9) 0.26671(19) 0.19220(15) 0.0421 1.0000 Uani . . . . . .
N7 N 0.41610(7) 0.25899(15) 0.29201(12) 0.0303 0.0400 Uani . . . . . .
C7 C 0.41610(7) 0.25899(15) 0.29201(12) 0.0303 0.9600 Uani . . . . . .
C8 C 0.42393(7) 0.15575(14) 0.52389(12) 0.0231 1.0000 Uani . . . . . .
C9 C 0.42686(7) 0.05299(14) 0.56002(12) 0.0294 0.6800 Uani . . . . . .
N9 N 0.42686(7) 0.05299(14) 0.56002(12) 0.0294 0.3200 Uani . . . . . .
C10 C 0.47632(7) 0.01694(16) 0.61539(13) 0.0321 1.0000 Uani . . . . . .
C11 C 0.52111(7) 0.08470(18) 0.63385(13) 0.0349 1.0000 Uani . . . . . .
C12 C 0.51653(8) 0.18662(19) 0.59649(15) 0.0397 1.0000 Uani . . . . . .
C13 C 0.46832(7) 0.22318(15) 0.54126(13) 0.0293 0.9200 Uani . . . . . .
N13 N 0.46832(7) 0.22318(15) 0.54126(13) 0.0293 0.0800 Uani . . . . . .
C14 C 0.34921(7) 0.33795(13) 0.48276(12) 0.0226 1.0000 Uani . . . . . .
C15 C 0.32656(7) 0.40985(14) 0.40802(13) 0.0297 0.9200 Uani . . . . . .
N15 N 0.32656(7) 0.40985(14) 0.40802(13) 0.0297 0.0800 Uani . . . . . .
C16 C 0.31190(8) 0.51014(15) 0.43699(16) 0.0368 1.0000 Uani . . . . . .
C17 C 0.31916(8) 0.53760(15) 0.53985(18) 0.0403 1.0000 Uani . . . . . .
C18 C 0.34157(8) 0.46631(16) 0.61405(16) 0.0377 1.0000 Uani . . . . . .
C19 C 0.35703(7) 0.36588(15) 0.58649(13) 0.0299 0.9200 Uani . . . . . .
N19 N 0.35703(7) 0.36588(15) 0.58649(13) 0.0299 0.0800 Uani . . . . . .
F1 F 0.34897(4) -0.10608(8) 0.39477(7) 0.0272 1.0000 Uani . . . . . .
F2 F 0.34582(4) -0.11924(9) 0.22241(7) 0.0342 1.0000 Uani . . . . . .
F3 F 0.35477(4) -0.26693(8) 0.32069(8) 0.0322 1.0000 Uani . . . . . .
F4 F 0.27449(4) -0.23469(8) 0.21389(8) 0.0305 1.0000 Uani . . . . . .
F5 F 0.27760(4) -0.22229(8) 0.38694(8) 0.0327 1.0000 Uani . . . . . .
F6 F 0.26844(4) -0.07463(8) 0.28911(8) 0.0307 1.0000 Uani . . . . . .
H11 H 0.3005 0.1208 0.5390 0.0318 1.0000 Uiso R . . . . .
H12 H 0.3075 0.0564 0.4402 0.0310 1.0000 Uiso R . . . . .
H13 H 0.2705 0.1563 0.4289 0.0319 1.0000 Uiso R . . . . .
H31 H 0.3006 0.1188 0.2534 0.0273 0.6000 Uiso . . . . . .
H41 H 0.3178 0.1324 0.0819 0.0358 1.0000 Uiso R . . . . .
H51 H 0.3920 0.2304 0.0477 0.0375 1.0000 Uiso R . . . . .
H61 H 0.4570 0.3061 0.1757 0.0502 1.0000 Uiso R . . . . .
H71 H 0.4389 0.2851 0.3437 0.0406 0.9600 Uiso . . . . . .
H91 H 0.3948 0.0091 0.5464 0.0325 0.6800 Uiso . . . . . .
H101 H 0.4805 -0.0534 0.6414 0.0400 1.0000 Uiso R . . . . .
H111 H 0.5531 0.0602 0.6691 0.0384 1.0000 Uiso R . . . . .
H121 H 0.5441 0.2350 0.6096 0.0452 1.0000 Uiso R . . . . .
H131 H 0.4694 0.2906 0.5234 0.0369 0.9200 Uiso . . . . . .
H151 H 0.3261 0.3904 0.3421 0.0348 0.9200 Uiso . . . . . .
H161 H 0.2931 0.5623 0.3832 0.0427 1.0000 Uiso R . . . . .
H171 H 0.3103 0.6040 0.5590 0.0472 1.0000 Uiso R . . . . .
H181 H 0.3477 0.4855 0.6844 0.0473 1.0000 Uiso R . . . . .
H191 H 0.3714 0.3176 0.6362 0.0353 0.9200 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.378(17)
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
P1 . C1 . 1.7840(15) yes
P1 . C2 . 1.8033(16) yes
P1 . C8 . 1.7985(17) yes
P1 . C14 . 1.7898(17) yes
P2 . F1 . 1.6120(9) yes
P2 . F2 . 1.6017(10) yes
P2 . F3 . 1.6032(11) yes
P2 . F4 . 1.6042(10) yes
P2 . F5 . 1.5967(10) yes
P2 . F6 . 1.6021(10) yes
C1 . H11 . 0.983 no
C1 . H12 . 0.940 no
C1 . H13 . 0.970 no
C2 . N3 . 1.386(2) yes
C2 . C3 . 1.386(2) yes
C2 . N7 . 1.356(2) yes
C2 . C7 . 1.356(2) yes
N3 . C4 . 1.392(2) yes
N3 . H31 . 0.983 no
C3 . C4 . 1.392(2) yes
C3 . H31 . 0.983 no
C4 . C5 . 1.380(3) yes
C4 . H41 . 0.962 no
C5 . C6 . 1.389(3) yes
C5 . H51 . 0.899 no
C6 . N7 . 1.360(3) yes
C6 . C7 . 1.360(3) yes
C6 . H61 . 0.998 no
N7 . H71 . 0.877 no
C7 . H71 . 0.877 no
C8 . C9 . 1.384(3) yes
C8 . N9 . 1.384(3) yes
C8 . C13 . 1.371(2) yes
C8 . N13 . 1.371(2) yes
C9 . C10 . 1.391(2) yes
C9 . H91 . 0.955 no
N9 . C10 . 1.391(2) yes
N9 . H91 . 0.955 no
C10 . C11 . 1.382(3) yes
C10 . H101 . 0.954 no
C11 . C12 . 1.380(3) yes
C11 . H111 . 0.902 no
C12 . C13 . 1.368(3) yes
C12 . N13 . 1.368(3) yes
C12 . H121 . 0.907 no
C13 . H131 . 0.887 no
N13 . H131 . 0.887 no
C14 . C15 . 1.393(2) yes
C14 . N15 . 1.393(2) yes
C14 . C19 . 1.396(2) yes
C14 . N19 . 1.396(2) yes
C15 . C16 . 1.388(3) yes
C15 . H151 . 0.901 no
N15 . C16 . 1.388(3) yes
N15 . H151 . 0.901 no
C16 . C17 . 1.384(3) yes
C16 . H161 . 1.026 no
C17 . C18 . 1.382(3) yes
C17 . H171 . 0.913 no
C18 . C19 . 1.390(3) yes
C18 . N19 . 1.390(3) yes
C18 . H181 . 0.948 no
C19 . H191 . 0.926 no
N19 . H191 . 0.926 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
C1 . P1 . C2 . 110.39(8) yes
C1 . P1 . C8 . 110.12(8) yes
C2 . P1 . C8 . 109.15(7) yes
C1 . P1 . C14 . 108.92(7) yes
C2 . P1 . C14 . 108.21(8) yes
C8 . P1 . C14 . 110.03(8) yes
F1 . P2 . F2 . 89.66(5) yes
F1 . P2 . F3 . 89.90(5) yes
F2 . P2 . F3 . 90.01(6) yes
F1 . P2 . F4 . 179.40(6) yes
F2 . P2 . F4 . 89.75(6) yes
F3 . P2 . F4 . 90.21(6) yes
F1 . P2 . F5 . 90.04(5) yes
F2 . P2 . F5 . 179.67(6) yes
F3 . P2 . F5 . 89.86(6) yes
F4 . P2 . F5 . 90.55(6) yes
F1 . P2 . F6 . 89.75(5) yes
F2 . P2 . F6 . 90.09(6) yes
F3 . P2 . F6 . 179.64(6) yes
F4 . P2 . F6 . 90.14(5) yes
F5 . P2 . F6 . 90.04(6) yes
P1 . C1 . H11 . 110.6 no
P1 . C1 . H12 . 111.1 no
H11 . C1 . H12 . 108.9 no
P1 . C1 . H13 . 109.1 no
H11 . C1 . H13 . 108.9 no
H12 . C1 . H13 . 108.1 no
P1 . C2 . N3 . 122.03(13) yes
P1 . C2 . C3 . 122.03(13) yes
P1 . C2 . N7 . 115.19(12) yes
N3 . C2 . N7 . 122.72(15) yes
C3 . C2 . N7 . 122.72(15) yes
P1 . C2 . C7 . 115.19(12) yes
N3 . C2 . C7 . 122.72(15) yes
C3 . C2 . C7 . 122.72(15) yes
C2 . N3 . C4 . 118.28(15) yes
C2 . N3 . H31 . 123.2 no
C4 . N3 . H31 . 118.3 no
C2 . C3 . C4 . 118.28(15) yes
C2 . C3 . H31 . 123.2 no
C4 . C3 . H31 . 118.3 no
N3 . C4 . C5 . 119.58(16) yes
C3 . C4 . C5 . 119.58(16) yes
N3 . C4 . H41 . 121.7 no
C3 . C4 . H41 . 121.7 no
C5 . C4 . H41 . 118.7 no
C4 . C5 . C6 . 119.52(16) yes
C4 . C5 . H51 . 120.0 no
C6 . C5 . H51 . 120.4 no
C5 . C6 . N7 . 121.57(18) yes
C5 . C6 . C7 . 121.57(18) yes
C5 . C6 . H61 . 119.7 no
N7 . C6 . H61 . 118.7 no
C7 . C6 . H61 . 118.7 no
C6 . N7 . C2 . 118.31(16) yes
C6 . N7 . H71 . 124.0 no
C2 . N7 . H71 . 117.6 no
C6 . C7 . C2 . 118.31(16) yes
C6 . C7 . H71 . 124.0 no
C2 . C7 . H71 . 117.6 no
P1 . C8 . C9 . 120.96(12) yes
P1 . C8 . N9 . 120.96(12) yes
P1 . C8 . C13 . 117.05(14) yes
C9 . C8 . C13 . 121.94(16) yes
N9 . C8 . C13 . 121.94(16) yes
P1 . C8 . N13 . 117.05(14) yes
C9 . C8 . N13 . 121.94(16) yes
N9 . C8 . N13 . 121.94(16) yes
C8 . C9 . C10 . 119.04(16) yes
C8 . C9 . H91 . 118.9 no
C10 . C9 . H91 . 122.1 no
C8 . N9 . C10 . 119.04(16) yes
C8 . N9 . H91 . 118.9 no
C10 . N9 . H91 . 122.1 no
C9 . C10 . C11 . 119.34(19) yes
N9 . C10 . C11 . 119.34(19) yes
C9 . C10 . H101 . 122.2 no
N9 . C10 . H101 . 122.2 no
C11 . C10 . H101 . 118.5 no
C10 . C11 . C12 . 119.86(17) yes
C10 . C11 . H111 . 118.6 no
C12 . C11 . H111 . 121.6 no
C11 . C12 . C13 . 121.59(18) yes
C11 . C12 . N13 . 121.59(18) yes
C11 . C12 . H121 . 123.0 no
C13 . C12 . H121 . 115.3 no
N13 . C12 . H121 . 115.3 no
C8 . C13 . C12 . 118.23(18) yes
C8 . C13 . H131 . 127.5 no
C12 . C13 . H131 . 114.2 no
C8 . N13 . C12 . 118.23(18) yes
C8 . N13 . H131 . 127.5 no
C12 . N13 . H131 . 114.2 no
P1 . C14 . C15 . 119.76(12) yes
P1 . C14 . N15 . 119.76(12) yes
P1 . C14 . C19 . 119.43(13) yes
C15 . C14 . C19 . 120.52(16) yes
N15 . C14 . C19 . 120.52(16) yes
P1 . C14 . N19 . 119.43(13) yes
C15 . C14 . N19 . 120.52(16) yes
N15 . C14 . N19 . 120.52(16) yes
C14 . C15 . C16 . 119.67(17) yes
C14 . C15 . H151 . 116.7 no
C16 . C15 . H151 . 123.2 no
C14 . N15 . C16 . 119.67(17) yes
C14 . N15 . H151 . 116.7 no
C16 . N15 . H151 . 123.2 no
C15 . C16 . C17 . 119.86(19) yes
N15 . C16 . C17 . 119.86(19) yes
C15 . C16 . H161 . 120.4 no
N15 . C16 . H161 . 120.4 no
C17 . C16 . H161 . 119.6 no
C16 . C17 . C18 . 120.51(18) yes
C16 . C17 . H171 . 120.1 no
C18 . C17 . H171 . 119.4 no
C17 . C18 . C19 . 120.47(18) yes
C17 . C18 . N19 . 120.47(18) yes
C17 . C18 . H181 . 120.8 no
C19 . C18 . H181 . 118.7 no
N19 . C18 . H181 . 118.7 no
C14 . C19 . C18 . 118.96(18) yes
C14 . C19 . H191 . 120.4 no
C18 . C19 . H191 . 120.6 no
C14 . N19 . C18 . 118.96(18) yes
C14 . N19 . H191 . 120.4 no
C18 . N19 . H191 . 120.6 no

# SQUEEZE RESULTS (Version =  60521)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.005 252 83 ' '
2 0.500 0.500 0.738 252 83 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_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    0.38000,SQUEEZE
;
####################################################################### 
# 
# 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_Oussama071122-RuP1Cymene
_database_code_depnum_ccdc_archive 'CCDC 2382358'
loop_
_audit_author_name
_audit_author_address
'Carine Duhayon'
;LCC CNRS
France
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT021_Oussama071122-RuP1Cymene 
;
PROBLEM: Ratio Unique / Expected Reflections too High ...      1.055
RESPONSE: Author Response: ... The fcf file contains all the merged data ( 5956) but only 5630 of them are marked as "included". 326 are flagged "h" i.e. rejected high angle reflections, also marked "excluded".This information is embedded as a #comment a end of the fcf file. See _refine_special_details for the filters used
;
# Added during the CSD deposition process: Friday 06 September 2024 03:31 PM
# end Validation Reply Form


_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;


#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   10.9068(1)
_cell_length_b                   15.3075(1)
_cell_length_c                   17.2234(1)
_cell_angle_alpha                90
_cell_angle_beta                 92.768(1)
_cell_angle_gamma                90
_cell_volume                     2872.19(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'
I -0.3257 6.8362 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 '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'
Ru 0.0552 3.2960 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 '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'
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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C28 H30 Cl F6 N P2 Ru'
_chemical_formula_moiety         'C28 H30 Cl N P Ru, F6 P '
_chemical_compound_source        .
_chemical_formula_weight         693.01


_cell_measurement_reflns_used    94253
_cell_measurement_theta_min      3.83
_cell_measurement_theta_max      76.66
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    6.852

# Sheldrick geometric approximatio 0.50 0.66 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.66
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            125616
_diffrn_reflns_av_unetI/netI     0.055
_reflns_number_total             5956
_diffrn_reflns_av_R_equivalents  0.057
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5956 
# Theoretical number of reflections is about 12139 


_diffrn_reflns_theta_min         3.865
# The actual theta max before filtering is 76.943 
_diffrn_reflns_theta_max         71.884
_diffrn_measured_fraction_theta_max 0.981

_diffrn_reflns_theta_full        72.326
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   1.58
_oxford_diffrn_Wilson_scale      0.21

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

_refine_diff_density_min         -0.64
_refine_diff_density_max         0.59


# 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     352
_refine_ls_number_reflns         5630
_refine_ls_R_factor_ref          0.0244
_refine_ls_wR_factor_ref         0.0674
_refine_ls_goodness_of_fit_ref   0.9727
_refine_ls_shift/su_max          0.0008853
_refine_ls_shift/su_mean         0.0000320


# Computed with I/sigma = -10 
_reflns_number_all               5630
_refine_ls_R_factor_all          0.0244
_refine_ls_wR_factor_all         0.0674

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5532
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_gt          0.0669


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 3.07P] 
 ,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
Ru1 Ru 0.393059(12) 0.330047(9) 0.328968(8) 0.0173 1.0000 Uani . . . . . .
C1 C 0.25092(17) 0.37694(13) 0.39941(11) 0.0202 1.0000 Uani . . . . . .
C2 C 0.17151(17) 0.41348(12) 0.24461(11) 0.0198 1.0000 Uani . . . . . .
C3 C 0.10216(19) 0.45543(13) 0.18661(12) 0.0248 1.0000 Uani . . . . . .
C4 C 0.1564(2) 0.47444(13) 0.11703(12) 0.0289 1.0000 Uani . . . . . .
C5 C 0.2781(2) 0.45335(14) 0.10949(12) 0.0293 1.0000 Uani . . . . . .
C6 C 0.3431(2) 0.41242(13) 0.17041(12) 0.0259 1.0000 Uani . . . . . .
C7 C 0.00452(17) 0.46224(12) 0.36338(11) 0.0209 1.0000 Uani . . . . . .
C8 C -0.11694(19) 0.45433(15) 0.33565(14) 0.0304 1.0000 Uani . . . . . .
C9 C -0.2014(2) 0.51889(15) 0.35182(15) 0.0346 1.0000 Uani . . . . . .
C10 C -0.1649(2) 0.59119(14) 0.39501(12) 0.0287 1.0000 Uani . . . . . .
C11 C -0.0448(2) 0.59870(14) 0.42402(12) 0.0279 1.0000 Uani . . . . . .
C12 C 0.04024(18) 0.53417(13) 0.40857(11) 0.0229 1.0000 Uani . . . . . .
C13 C 0.04418(17) 0.27818(12) 0.32706(11) 0.0194 1.0000 Uani . . . . . .
C14 C -0.0147(2) 0.25509(14) 0.25640(12) 0.0287 1.0000 Uani . . . . . .
C15 C -0.0716(2) 0.17426(14) 0.24881(14) 0.0351 1.0000 Uani . . . . . .
C16 C -0.0693(2) 0.11631(14) 0.31094(13) 0.0308 1.0000 Uani . . . . . .
C17 C -0.0120(2) 0.13953(13) 0.38127(12) 0.0262 1.0000 Uani . . . . . .
C18 C 0.04464(18) 0.22041(13) 0.38996(11) 0.0224 1.0000 Uani . . . . . .
C19 C 0.2937(2) 0.17006(14) 0.21190(14) 0.0329 1.0000 Uani . . . . . .
C20 C 0.38476(19) 0.20120(13) 0.27406(12) 0.0238 1.0000 Uani . . . . . .
C21 C 0.35818(18) 0.19322(12) 0.35346(12) 0.0217 1.0000 Uani . . . . . .
C22 C 0.44031(18) 0.22672(12) 0.41286(11) 0.0218 1.0000 Uani . . . . . .
C23 C 0.54918(18) 0.26965(13) 0.39440(12) 0.0226 1.0000 Uani . . . . . .
C24 C 0.57865(18) 0.27386(14) 0.31363(12) 0.0250 1.0000 Uani . . . . . .
C25 C 0.4994(2) 0.23959(13) 0.25541(12) 0.0261 1.0000 Uani . . . . . .
C26 C 0.6344(2) 0.31159(16) 0.45540(13) 0.0306 1.0000 Uani . . . . . .
C27 C 0.5722(3) 0.33897(19) 0.52838(16) 0.0446 1.0000 Uani . . . . . .
C28 C 0.7422(3) 0.2510(2) 0.47415(19) 0.0607 1.0000 Uani . . . . . .
N1 N 0.29038(15) 0.39078(10) 0.23692(9) 0.0204 1.0000 Uani . . . . . .
P1 P 0.11742(4) 0.38249(3) 0.33853(3) 0.0174 1.0000 Uani . . . . . .
P2 P 0.22386(5) 0.11590(3) 0.59053(3) 0.0240 1.0000 Uani . . . . . .
F1 F 0.24143(12) 0.12110(9) 0.49916(7) 0.0326 1.0000 Uani . . . . . .
F2 F 0.12703(19) 0.19440(11) 0.58257(9) 0.0616 1.0000 Uani . . . . . .
F3 F 0.11393(16) 0.04941(11) 0.57422(9) 0.0539 1.0000 Uani . . . . . .
F4 F 0.20317(19) 0.11101(12) 0.68117(8) 0.0599 1.0000 Uani . . . . . .
F5 F 0.31646(19) 0.03747(14) 0.59816(11) 0.0741 1.0000 Uani . . . . . .
F6 F 0.3311(2) 0.18418(16) 0.60502(11) 0.0858 1.0000 Uani . . . . . .
Cl1 Cl 0.47585(4) 0.47452(3) 0.34541(3) 0.0287 1.0000 Uani . . . . . .
H11 H 0.2734 0.4353 0.4181 0.0240 1.0000 Uiso R . . . . .
H12 H 0.2383 0.3402 0.4438 0.0248 1.0000 Uiso R . . . . .
H31 H 0.0199 0.4707 0.1947 0.0300 1.0000 Uiso R . . . . .
H41 H 0.1093 0.5013 0.0761 0.0338 1.0000 Uiso R . . . . .
H51 H 0.3169 0.4667 0.0626 0.0358 1.0000 Uiso R . . . . .
H61 H 0.4265 0.3990 0.1666 0.0312 1.0000 Uiso R . . . . .
H81 H -0.1398 0.4050 0.3065 0.0360 1.0000 Uiso R . . . . .
H91 H -0.2834 0.5119 0.3337 0.0417 1.0000 Uiso R . . . . .
H101 H -0.2221 0.6354 0.4039 0.0342 1.0000 Uiso R . . . . .
H111 H -0.0182 0.6478 0.4539 0.0334 1.0000 Uiso R . . . . .
H121 H 0.1236 0.5397 0.4294 0.0266 1.0000 Uiso R . . . . .
H141 H -0.0153 0.2937 0.2126 0.0341 1.0000 Uiso R . . . . .
H151 H -0.1112 0.1582 0.2016 0.0412 1.0000 Uiso R . . . . .
H161 H -0.1061 0.0615 0.3053 0.0374 1.0000 Uiso R . . . . .
H171 H -0.0105 0.1015 0.4240 0.0313 1.0000 Uiso R . . . . .
H181 H 0.0837 0.2358 0.4371 0.0278 1.0000 Uiso R . . . . .
H191 H 0.2117 0.1717 0.2309 0.0484 1.0000 Uiso R . . . . .
H192 H 0.2958 0.2060 0.1660 0.0489 1.0000 Uiso R . . . . .
H193 H 0.3117 0.1116 0.1980 0.0489 1.0000 Uiso R . . . . .
H211 H 0.2781 0.1709 0.3675 0.0263 1.0000 Uiso R . . . . .
H221 H 0.4159 0.2246 0.4668 0.0261 1.0000 Uiso R . . . . .
H241 H 0.6485 0.3084 0.2981 0.0287 1.0000 Uiso R . . . . .
H251 H 0.5174 0.2487 0.2008 0.0316 1.0000 Uiso R . . . . .
H261 H 0.6666 0.3653 0.4304 0.0355 1.0000 Uiso R . . . . .
H271 H 0.5432 0.2871 0.5549 0.0681 1.0000 Uiso R . . . . .
H272 H 0.6296 0.3710 0.5613 0.0676 1.0000 Uiso R . . . . .
H273 H 0.5035 0.3764 0.5150 0.0675 1.0000 Uiso R . . . . .
H281 H 0.7126 0.1980 0.4969 0.0911 1.0000 Uiso R . . . . .
H282 H 0.7992 0.2793 0.5104 0.0913 1.0000 Uiso R . . . . .
H283 H 0.7831 0.2387 0.4271 0.0916 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.746(15)
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
Ru1 . C1 . 2.1383(18) yes
Ru1 . C20 . 2.1874(19) yes
Ru1 . C21 . 2.1738(19) yes
Ru1 . C22 . 2.1870(19) yes
Ru1 . C23 . 2.1998(19) yes
Ru1 . C24 . 2.2268(19) yes
Ru1 . C25 . 2.2384(19) yes
Ru1 . N1 . 2.1120(16) yes
Ru1 . Cl1 . 2.4004(5) yes
C1 . P1 . 1.7548(19) yes
C1 . H11 . 0.977 no
C1 . H12 . 0.964 no
C2 . C3 . 1.382(3) yes
C2 . N1 . 1.355(3) yes
C2 . P1 . 1.8114(19) yes
C3 . C4 . 1.393(3) yes
C3 . H31 . 0.944 no
C4 . C5 . 1.379(3) yes
C4 . H41 . 0.947 no
C5 . C6 . 1.387(3) yes
C5 . H51 . 0.952 no
C6 . N1 . 1.348(3) yes
C6 . H61 . 0.938 no
C7 . C8 . 1.392(3) yes
C7 . C12 . 1.393(3) yes
C7 . P1 . 1.8002(19) yes
C8 . C9 . 1.389(3) yes
C8 . H81 . 0.934 no
C9 . C10 . 1.381(3) yes
C9 . H91 . 0.939 no
C10 . C11 . 1.384(3) yes
C10 . H101 . 0.938 no
C11 . C12 . 1.390(3) yes
C11 . H111 . 0.948 no
C12 . H121 . 0.965 no
C13 . C14 . 1.394(3) yes
C13 . C18 . 1.398(3) yes
C13 . P1 . 1.7921(19) yes
C14 . C15 . 1.388(3) yes
C14 . H141 . 0.958 no
C15 . C16 . 1.389(3) yes
C15 . H151 . 0.935 no
C16 . C17 . 1.383(3) yes
C16 . H161 . 0.932 no
C17 . C18 . 1.388(3) yes
C17 . H171 . 0.938 no
C18 . H181 . 0.929 no
C19 . C20 . 1.503(3) yes
C19 . H191 . 0.967 no
C19 . H192 . 0.964 no
C19 . H193 . 0.950 no
C20 . C21 . 1.417(3) yes
C20 . C25 . 1.432(3) yes
C21 . C22 . 1.422(3) yes
C21 . H211 . 0.979 no
C22 . C23 . 1.407(3) yes
C22 . H221 . 0.978 no
C23 . C24 . 1.444(3) yes
C23 . C26 . 1.512(3) yes
C24 . C25 . 1.394(3) yes
C24 . H241 . 0.975 no
C25 . H251 . 0.980 no
C26 . C27 . 1.516(3) yes
C26 . C28 . 1.519(3) yes
C26 . H261 . 1.000 no
C27 . H271 . 0.976 no
C27 . H272 . 0.960 no
C27 . H273 . 0.961 no
C28 . H281 . 0.963 no
C28 . H282 . 0.962 no
C28 . H283 . 0.962 no
P2 . F1 . 1.5966(12) yes
P2 . F2 . 1.6013(16) yes
P2 . F3 . 1.5873(15) yes
P2 . F4 . 1.5899(14) yes
P2 . F5 . 1.5703(17) yes
P2 . F6 . 1.5797(17) 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
C1 . Ru1 . C20 . 122.14(8) yes
C1 . Ru1 . C21 . 94.29(7) yes
C20 . Ru1 . C21 . 37.92(7) yes
C1 . Ru1 . C22 . 91.26(7) yes
C20 . Ru1 . C22 . 68.72(7) yes
C21 . Ru1 . C22 . 38.07(8) yes
C1 . Ru1 . C23 . 114.51(7) yes
C20 . Ru1 . C23 . 81.80(8) yes
C21 . Ru1 . C23 . 68.53(7) yes
C22 . Ru1 . C23 . 37.41(7) yes
C1 . Ru1 . C24 . 152.26(7) yes
C20 . Ru1 . C24 . 67.62(8) yes
C21 . Ru1 . C24 . 79.60(7) yes
C22 . Ru1 . C24 . 67.20(7) yes
C23 . Ru1 . C24 . 38.08(7) yes
C1 . Ru1 . C25 . 159.82(8) yes
C20 . Ru1 . C25 . 37.75(8) yes
C21 . Ru1 . C25 . 67.31(7) yes
C22 . Ru1 . C25 . 79.31(7) yes
C23 . Ru1 . C25 . 67.69(7) yes
C1 . Ru1 . N1 . 84.58(7) yes
C20 . Ru1 . N1 . 93.61(7) yes
C21 . Ru1 . N1 . 118.58(7) yes
C22 . Ru1 . N1 . 156.03(7) yes
C23 . Ru1 . N1 . 159.86(7) yes
C1 . Ru1 . Cl1 . 84.42(5) yes
C20 . Ru1 . Cl1 . 152.78(6) yes
C21 . Ru1 . Cl1 . 158.94(6) yes
C22 . Ru1 . Cl1 . 120.87(6) yes
C23 . Ru1 . Cl1 . 92.83(5) yes
C24 . Ru1 . C25 . 36.38(8) yes
C24 . Ru1 . N1 . 122.21(7) yes
C25 . Ru1 . N1 . 96.78(7) yes
C24 . Ru1 . Cl1 . 91.77(6) yes
C25 . Ru1 . Cl1 . 115.75(6) yes
N1 . Ru1 . Cl1 . 82.29(4) yes
Ru1 . C1 . P1 . 106.29(9) yes
Ru1 . C1 . H11 . 108.5 no
P1 . C1 . H11 . 109.9 no
Ru1 . C1 . H12 . 112.9 no
P1 . C1 . H12 . 110.8 no
H11 . C1 . H12 . 108.5 no
C3 . C2 . N1 . 122.77(18) yes
C3 . C2 . P1 . 125.23(15) yes
N1 . C2 . P1 . 112.00(13) yes
C2 . C3 . C4 . 118.61(19) yes
C2 . C3 . H31 . 120.0 no
C4 . C3 . H31 . 121.4 no
C3 . C4 . C5 . 118.90(19) yes
C3 . C4 . H41 . 119.6 no
C5 . C4 . H41 . 121.5 no
C4 . C5 . C6 . 119.58(19) yes
C4 . C5 . H51 . 119.9 no
C6 . C5 . H51 . 120.5 no
C5 . C6 . N1 . 122.1(2) yes
C5 . C6 . H61 . 120.5 no
N1 . C6 . H61 . 117.5 no
C8 . C7 . C12 . 119.76(18) yes
C8 . C7 . P1 . 120.68(16) yes
C12 . C7 . P1 . 119.53(15) yes
C7 . C8 . C9 . 120.0(2) yes
C7 . C8 . H81 . 118.7 no
C9 . C8 . H81 . 121.4 no
C8 . C9 . C10 . 120.1(2) yes
C8 . C9 . H91 . 118.8 no
C10 . C9 . H91 . 121.1 no
C9 . C10 . C11 . 120.27(19) yes
C9 . C10 . H101 . 119.3 no
C11 . C10 . H101 . 120.4 no
C10 . C11 . C12 . 120.0(2) yes
C10 . C11 . H111 . 121.4 no
C12 . C11 . H111 . 118.5 no
C7 . C12 . C11 . 119.85(19) yes
C7 . C12 . H121 . 120.7 no
C11 . C12 . H121 . 119.5 no
C14 . C13 . C18 . 120.02(18) yes
C14 . C13 . P1 . 120.41(15) yes
C18 . C13 . P1 . 119.56(15) yes
C13 . C14 . C15 . 119.6(2) yes
C13 . C14 . H141 . 121.1 no
C15 . C14 . H141 . 119.4 no
C14 . C15 . C16 . 120.4(2) yes
C14 . C15 . H151 . 120.1 no
C16 . C15 . H151 . 119.5 no
C15 . C16 . C17 . 120.1(2) yes
C15 . C16 . H161 . 120.1 no
C17 . C16 . H161 . 119.8 no
C16 . C17 . C18 . 120.24(19) yes
C16 . C17 . H171 . 121.2 no
C18 . C17 . H171 . 118.6 no
C13 . C18 . C17 . 119.71(19) yes
C13 . C18 . H181 . 120.1 no
C17 . C18 . H181 . 120.2 no
C20 . C19 . H191 . 109.9 no
C20 . C19 . H192 . 111.2 no
H191 . C19 . H192 . 108.7 no
C20 . C19 . H193 . 109.9 no
H191 . C19 . H193 . 108.4 no
H192 . C19 . H193 . 108.5 no
C19 . C20 . Ru1 . 127.32(14) yes
C19 . C20 . C21 . 120.09(19) yes
Ru1 . C20 . C21 . 70.52(11) yes
C19 . C20 . C25 . 121.66(19) yes
Ru1 . C20 . C25 . 73.06(11) yes
C21 . C20 . C25 . 118.25(18) yes
Ru1 . C21 . C20 . 71.56(11) yes
Ru1 . C21 . C22 . 71.47(11) yes
C20 . C21 . C22 . 120.80(18) yes
Ru1 . C21 . H211 . 123.5 no
C20 . C21 . H211 . 119.6 no
C22 . C21 . H211 . 119.1 no
Ru1 . C22 . C21 . 70.46(11) yes
Ru1 . C22 . C23 . 71.79(11) yes
C21 . C22 . C23 . 120.99(18) yes
Ru1 . C22 . H221 . 125.8 no
C21 . C22 . H221 . 118.7 no
C23 . C22 . H221 . 120.1 no
Ru1 . C23 . C22 . 70.80(11) yes
Ru1 . C23 . C24 . 71.97(11) yes
C22 . C23 . C24 . 117.91(18) yes
Ru1 . C23 . C26 . 127.76(14) yes
C22 . C23 . C26 . 122.59(18) yes
C24 . C23 . C26 . 119.50(18) yes
Ru1 . C24 . C23 . 69.95(10) yes
Ru1 . C24 . C25 . 72.26(11) yes
C23 . C24 . C25 . 121.13(18) yes
Ru1 . C24 . H241 . 123.4 no
C23 . C24 . H241 . 120.0 no
C25 . C24 . H241 . 118.2 no
Ru1 . C25 . C20 . 69.20(11) yes
Ru1 . C25 . C24 . 71.35(11) yes
C20 . C25 . C24 . 120.71(18) yes
Ru1 . C25 . H251 . 126.1 no
C20 . C25 . H251 . 119.4 no
C24 . C25 . H251 . 119.5 no
C23 . C26 . C27 . 114.10(19) yes
C23 . C26 . C28 . 109.4(2) yes
C27 . C26 . C28 . 111.4(2) yes
C23 . C26 . H261 . 105.5 no
C27 . C26 . H261 . 108.1 no
C28 . C26 . H261 . 108.0 no
C26 . C27 . H271 . 109.4 no
C26 . C27 . H272 . 109.0 no
H271 . C27 . H272 . 110.8 no
C26 . C27 . H273 . 109.9 no
H271 . C27 . H273 . 109.3 no
H272 . C27 . H273 . 108.4 no
C26 . C28 . H281 . 109.3 no
C26 . C28 . H282 . 109.4 no
H281 . C28 . H282 . 109.5 no
C26 . C28 . H283 . 109.0 no
H281 . C28 . H283 . 110.8 no
H282 . C28 . H283 . 108.8 no
Ru1 . N1 . C2 . 120.98(13) yes
Ru1 . N1 . C6 . 120.91(14) yes
C2 . N1 . C6 . 118.02(17) yes
C2 . P1 . C7 . 106.90(9) yes
C2 . P1 . C13 . 107.31(9) yes
C7 . P1 . C13 . 108.90(9) yes
C2 . P1 . C1 . 104.46(9) yes
C7 . P1 . C1 . 116.62(9) yes
C13 . P1 . C1 . 112.04(9) yes
F1 . P2 . F2 . 89.33(8) yes
F1 . P2 . F3 . 89.03(8) yes
F2 . P2 . F3 . 88.66(11) yes
F1 . P2 . F4 . 178.73(9) yes
F2 . P2 . F4 . 89.72(9) yes
F3 . P2 . F4 . 90.10(10) yes
F1 . P2 . F5 . 90.76(9) yes
F2 . P2 . F5 . 178.76(13) yes
F3 . P2 . F5 . 90.10(12) yes
F4 . P2 . F5 . 90.17(10) yes
F1 . P2 . F6 . 89.97(9) yes
F2 . P2 . F6 . 89.86(14) yes
F3 . P2 . F6 . 178.22(12) yes
F4 . P2 . F6 . 90.88(11) yes
F5 . P2 . F6 . 91.38(14) 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    0.38000
;
####################################################################### 
# 
# 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_Oussama071122-RuP1CH2CN
_database_code_depnum_ccdc_archive 'CCDC 2382360'
loop_
_audit_author_name
_audit_author_address
'Carine Duhayon'
;LCC CNRS
France
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;


#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   11.98730(10)
_cell_length_b                   12.29910(10)
_cell_length_c                   13.40480(10)
_cell_angle_alpha                100.9760(10)
_cell_angle_beta                 100.1120(10)
_cell_angle_gamma                106.3240(10)
_cell_volume                     1806.06(3)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.6763 1.2805 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 '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'
Ru 0.0552 3.2960 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 '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'


_cell_formula_units_Z            2

_chemical_formula_sum            'C27 H30.50 F12.00 N5.50 O0.50 P3 Ru1'
_chemical_formula_moiety         
'C26 H28 N5 P Ru, 2(F6 P), 0.5(C2 H3 N), 0.5(H2 O)'
_chemical_compound_source        .
_chemical_formula_weight         862.55


_cell_measurement_reflns_used    134473
_cell_measurement_theta_min      3.43
_cell_measurement_theta_max      76.67
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.070
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_max          0.180

_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             862
_exptl_absorpt_coefficient_mu    5.611

# Sheldrick geometric approximatio 0.60 0.68 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_T_max  0.68
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            12159
_diffrn_reflns_av_unetI/netI     0.013
_reflns_number_total             7348
_diffrn_reflns_av_R_equivalents  0.014
# Number of reflections without Friedels Law is 12161 
# Number of reflections with Friedels Law is 7348 
# Theoretical number of reflections is about 7596 


_diffrn_reflns_theta_min         3.462
# The actual theta max before filtering is 76.554 
_diffrn_reflns_theta_max         71.884
_diffrn_measured_fraction_theta_max 0.965

_diffrn_reflns_theta_full        68.133
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -15
_reflns_limit_h_max              14
_reflns_limit_k_min              -15
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              16


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

_refine_diff_density_min         -2.12
_refine_diff_density_max         2.77


# 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     42
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6999
_refine_ls_R_factor_ref          0.0748
_refine_ls_wR_factor_ref         0.1953
_refine_ls_goodness_of_fit_ref   0.9826
_refine_ls_shift/su_max          0.0015922
_refine_ls_shift/su_mean         0.0000651


# Computed with I/sigma = -10 
_reflns_number_all               6999
_refine_ls_R_factor_all          0.0748
_refine_ls_wR_factor_all         0.1953

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6856
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_gt          0.1946


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² +13.93P] 
 ,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
Ru1 Ru 0.24219(3) 0.15153(4) 0.32087(3) 0.0298 1.0000 Uani . . . . . .
C1 C 0.3527(5) 0.2904(5) 0.2735(4) 0.0314 1.0000 Uani . . . . . .
C2 C 0.3428(4) 0.0795(5) 0.1394(4) 0.0285 1.0000 Uani . . . . . .
C3 C 0.3820(5) 0.0113(5) 0.0689(4) 0.0301 1.0000 Uani . . . . . .
C4 C 0.3642(5) -0.1056(5) 0.0697(5) 0.0312 1.0000 Uani . . . . . .
C5 C 0.3080(5) -0.1480(5) 0.1431(5) 0.0335 1.0000 Uani . . . . . .
C6 C 0.2719(5) -0.0748(5) 0.2119(5) 0.0322 1.0000 Uani . . . . . .
C7 C 0.0159(5) 0.1614(5) 0.1697(5) 0.0313 1.0000 Uani . . . . . .
C8 C -0.0880(5) 0.1758(7) 0.1059(6) 0.0431 1.0000 Uani . . . . . .
C9 C 0.0876(6) -0.0553(6) 0.4073(5) 0.0412 1.0000 Uani . . . . . .
C10 C 0.0249(8) -0.1482(7) 0.4509(7) 0.0604 1.0000 Uani . . . . . .
C11 C 0.1909(8) 0.3501(8) 0.4739(6) 0.0606 1.0000 Uani . . . . . .
C12 C 0.1676(15) 0.4480(12) 0.5388(9) 0.1129 1.0000 Uani . . . . . .
C13 C 0.4675(6) 0.1592(7) 0.4875(5) 0.0486 1.0000 Uani . . . . . .
C14 C 0.5727(7) 0.1681(11) 0.5682(7) 0.0760 1.0000 Uani . . . . . .
C15 C 0.2433(5) 0.2385(5) 0.0463(4) 0.0284 1.0000 Uani . . . . . .
C16 C 0.1995(5) 0.3320(5) 0.0621(5) 0.0329 1.0000 Uani . . . . . .
C17 C 0.1091(5) 0.3367(5) -0.0151(5) 0.0354 1.0000 Uani . . . . . .
C18 C 0.0625(5) 0.2496(6) -0.1069(5) 0.0408 1.0000 Uani . . . . . .
C19 C 0.1061(6) 0.1564(6) -0.1229(5) 0.0463 1.0000 Uani . . . . . .
C20 C 0.1973(6) 0.1508(6) -0.0469(5) 0.0401 1.0000 Uani . . . . . .
C21 C 0.5031(5) 0.2949(5) 0.1172(4) 0.0279 1.0000 Uani . . . . . .
C22 C 0.5123(5) 0.3444(5) 0.0323(5) 0.0350 1.0000 Uani . . . . . .
C23 C 0.6249(6) 0.3991(6) 0.0191(5) 0.0397 1.0000 Uani . . . . . .
C24 C 0.7272(5) 0.4040(5) 0.0887(5) 0.0397 1.0000 Uani . . . . . .
C25 C 0.7180(5) 0.3538(5) 0.1715(5) 0.0348 1.0000 Uani . . . . . .
C26 C 0.6069(5) 0.2989(5) 0.1867(4) 0.0305 1.0000 Uani . . . . . .
N1 N 0.2874(4) 0.0381(4) 0.2115(3) 0.0273 1.0000 Uani . . . . . .
N2 N 0.0974(4) 0.1514(4) 0.2191(4) 0.0320 1.0000 Uani . . . . . .
N3 N 0.1380(4) 0.0159(5) 0.3730(4) 0.0371 1.0000 Uani . . . . . .
N4 N 0.2090(5) 0.2743(5) 0.4242(4) 0.0418 1.0000 Uani . . . . . .
N5 N 0.3873(4) 0.1565(5) 0.4273(4) 0.0377 1.0000 Uani . . . . . .
P1 P 0.36127(11) 0.23206(12) 0.14663(10) 0.0270 1.0000 Uani . . . . . .
P2 P 0.31491(15) -0.03301(16) 0.70530(14) 0.0420 1.0000 Uani . . . . . .
P3 P 0.0864(3) 0.5628(3) 0.2829(3) 0.0466 0.6000 Uani D . . . . .
P4 P 0.1177(5) 0.5725(4) 0.2666(4) 0.0468 0.4000 Uani D . . . . .
F1 F 0.4346(4) -0.0619(5) 0.6952(3) 0.0589 1.0000 Uani . . . . . .
F2 F 0.2962(5) -0.0163(7) 0.5896(5) 0.0957 1.0000 Uani . . . . . .
F3 F 0.3914(5) 0.1008(5) 0.7516(6) 0.0979 1.0000 Uani . . . . . .
F4 F 0.1940(4) -0.0071(5) 0.7145(4) 0.0717 1.0000 Uani . . . . . .
F5 F 0.3345(3) -0.0517(4) 0.8204(3) 0.0563 1.0000 Uani . . . . . .
F6 F 0.2404(4) -0.1685(4) 0.6600(4) 0.0685 1.0000 Uani . . . . . .
F7 F 0.1190(5) 0.6234(5) 0.4048(6) 0.0675 0.6000 Uani D . . . . .
F8 F -0.0360(6) 0.6016(5) 0.2721(5) 0.0675 0.6000 Uani D . . . . .
F9 F 0.1523(6) 0.6902(6) 0.2675(5) 0.0675 0.6000 Uani D . . . . .
F10 F 0.0411(5) 0.5061(5) 0.1609(5) 0.0675 0.6000 Uani D . . . . .
F11 F 0.2017(6) 0.5283(5) 0.2954(4) 0.0675 0.6000 Uani D . . . . .
F12 F 0.0173(5) 0.4425(5) 0.3047(5) 0.0675 0.6000 Uani D . . . . .
F13 F 0.1534(8) 0.7102(8) 0.2867(7) 0.0675 0.4000 Uani D . . . . .
F14 F 0.0703(8) 0.5524(7) 0.1462(7) 0.0675 0.4000 Uani D . . . . .
F15 F 0.2427(8) 0.5712(7) 0.2608(7) 0.0675 0.4000 Uani D . . . . .
F16 F 0.1519(8) 0.5930(7) 0.3906(7) 0.0675 0.4000 Uani D . . . . .
F17 F -0.0193(8) 0.5750(8) 0.2757(7) 0.0675 0.4000 Uani D . . . . .
F18 F 0.0768(7) 0.4344(7) 0.2539(7) 0.0675 0.4000 Uani D . . . . .
O1 O 0.4170(13) 0.4508(10) 0.6235(10) 0.0781 0.5000 Uani . . . . . .
C28 C 0.3038(15) 0.3143(15) 0.7370(13) 0.059(4) 0.5000 Uiso . . . . . .
C27 C 0.4075(11) 0.3720(11) 0.7547(10) 0.038(3) 0.5000 Uiso . . . . . .
N6 N 0.5124(12) 0.4265(12) 0.7702(11) 0.058(3) 0.5000 Uiso . . . . . .
H11 H 0.4349 0.3220 0.3212 0.0367 1.0000 Uiso R . . . . .
H12 H 0.3160 0.3500 0.2735 0.0377 1.0000 Uiso R . . . . .
H31 H 0.4161 0.0423 0.0205 0.0391 1.0000 Uiso R . . . . .
H41 H 0.3895 -0.1534 0.0219 0.0373 1.0000 Uiso R . . . . .
H51 H 0.2953 -0.2247 0.1463 0.0398 1.0000 Uiso R . . . . .
H61 H 0.2351 -0.1046 0.2619 0.0360 1.0000 Uiso R . . . . .
H81 H -0.1621 0.1178 0.1068 0.0631 1.0000 Uiso R . . . . .
H82 H -0.0854 0.2537 0.1354 0.0634 1.0000 Uiso R . . . . .
H83 H -0.0782 0.1669 0.0350 0.0632 1.0000 Uiso R . . . . .
H102 H -0.0600 -0.1669 0.4277 0.0941 1.0000 Uiso R . . . . .
H101 H 0.0480 -0.1225 0.5268 0.0941 1.0000 Uiso R . . . . .
H103 H 0.0471 -0.2170 0.4278 0.0944 1.0000 Uiso R . . . . .
H122 H 0.1474 0.4993 0.4969 0.1619 1.0000 Uiso R . . . . .
H121 H 0.1027 0.4200 0.5701 0.1621 1.0000 Uiso R . . . . .
H123 H 0.2382 0.4931 0.5930 0.1621 1.0000 Uiso R . . . . .
H141 H 0.6300 0.1426 0.5374 0.1358 1.0000 Uiso R . . . . .
H142 H 0.5502 0.1229 0.6165 0.1360 1.0000 Uiso R . . . . .
H143 H 0.6068 0.2500 0.6052 0.1360 1.0000 Uiso R . . . . .
H161 H 0.2300 0.3898 0.1233 0.0433 1.0000 Uiso R . . . . .
H171 H 0.0803 0.4002 -0.0066 0.0394 1.0000 Uiso R . . . . .
H181 H 0.0010 0.2536 -0.1558 0.0472 1.0000 Uiso R . . . . .
H191 H 0.0753 0.0990 -0.1871 0.0604 1.0000 Uiso R . . . . .
H201 H 0.2264 0.0895 -0.0561 0.0480 1.0000 Uiso R . . . . .
H221 H 0.4416 0.3399 -0.0164 0.0384 1.0000 Uiso R . . . . .
H231 H 0.6333 0.4333 -0.0353 0.0495 1.0000 Uiso R . . . . .
H241 H 0.8029 0.4405 0.0799 0.0433 1.0000 Uiso R . . . . .
H251 H 0.7882 0.3561 0.2168 0.0419 1.0000 Uiso R . . . . .
H261 H 0.5995 0.2614 0.2396 0.0406 1.0000 Uiso R . . . . .
H281 H 0.2562 0.3639 0.7503 0.0992 0.5000 Uiso R . . . . .
H282 H 0.2969 0.2627 0.7824 0.0990 0.5000 Uiso R . . . . .
H283 H 0.2764 0.2692 0.6658 0.0989 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3928(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
Ru1 . C1 . 2.124(5) yes
Ru1 . N1 . 2.077(5) yes
Ru1 . N2 . 2.010(5) yes
Ru1 . N3 . 2.100(5) yes
Ru1 . N4 . 2.022(6) yes
Ru1 . N5 . 2.025(5) yes
C1 . P1 . 1.748(6) yes
C1 . H11 . 1.000 no
C1 . H12 . 0.955 no
C2 . C3 . 1.376(8) yes
C2 . N1 . 1.363(7) yes
C2 . P1 . 1.808(6) yes
C3 . C4 . 1.396(8) yes
C3 . H31 . 0.913 no
C4 . C5 . 1.387(8) yes
C4 . H41 . 0.934 no
C5 . C6 . 1.375(9) yes
C5 . H51 . 0.923 no
C6 . N1 . 1.349(7) yes
C6 . H61 . 0.941 no
C7 . C8 . 1.457(7) yes
C7 . N2 . 1.130(7) yes
C8 . H81 . 0.975 no
C8 . H82 . 0.954 no
C8 . H83 . 0.967 no
C9 . C10 . 1.463(9) yes
C9 . N3 . 1.139(8) yes
C10 . H102 . 0.957 no
C10 . H101 . 0.970 no
C10 . H103 . 0.969 no
C11 . C12 . 1.469(13) yes
C11 . N4 . 1.136(10) yes
C12 . H122 . 0.973 no
C12 . H121 . 0.959 no
C12 . H123 . 0.958 no
C13 . C14 . 1.474(9) yes
C13 . N5 . 1.129(8) yes
C14 . H141 . 0.955 no
C14 . H142 . 0.957 no
C14 . H143 . 0.967 no
C15 . C16 . 1.388(8) yes
C15 . C20 . 1.392(9) yes
C15 . P1 . 1.803(5) yes
C16 . C17 . 1.382(8) yes
C16 . H161 . 0.916 no
C17 . C18 . 1.377(10) yes
C17 . H171 . 0.935 no
C18 . C19 . 1.385(10) yes
C18 . H181 . 0.915 no
C19 . C20 . 1.384(8) yes
C19 . H191 . 0.941 no
C20 . H201 . 0.913 no
C21 . C22 . 1.395(8) yes
C21 . C26 . 1.400(7) yes
C21 . P1 . 1.805(5) yes
C22 . C23 . 1.387(8) yes
C22 . H221 . 0.955 no
C23 . C24 . 1.383(9) yes
C23 . H231 . 0.915 no
C24 . C25 . 1.375(9) yes
C24 . H241 . 0.932 no
C25 . C26 . 1.383(8) yes
C25 . H251 . 0.938 no
C26 . H261 . 0.920 no
P2 . F1 . 1.594(4) yes
P2 . F2 . 1.589(5) yes
P2 . F3 . 1.580(6) yes
P2 . F4 . 1.589(4) yes
P2 . F5 . 1.590(4) yes
P2 . F6 . 1.591(5) yes
P3 . F7 . 1.590(7) yes
P3 . F8 . 1.658(7) yes
P3 . F9 . 1.614(7) yes
P3 . F10 . 1.580(7) yes
P3 . F11 . 1.546(6) yes
P3 . F12 . 1.588(7) yes
P4 . F13 . 1.582(8) yes
P4 . F14 . 1.560(8) yes
P4 . F15 . 1.519(8) yes
P4 . F16 . 1.593(8) yes
P4 . F17 . 1.676(8) yes
P4 . F18 . 1.596(8) yes
C28 . C27 . 1.20(2) yes
C28 . H281 . 0.959 no
C28 . H282 . 0.957 no
C28 . H283 . 0.956 no
C27 . N6 . 1.207(18) 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
C1 . Ru1 . N1 . 87.0(2) yes
C1 . Ru1 . N2 . 90.4(2) yes
N1 . Ru1 . N2 . 94.11(18) yes
C1 . Ru1 . N3 . 177.8(2) yes
N1 . Ru1 . N3 . 93.63(19) yes
N2 . Ru1 . N3 . 91.60(19) yes
C1 . Ru1 . N4 . 87.8(2) yes
N1 . Ru1 . N4 . 174.72(19) yes
N2 . Ru1 . N4 . 86.4(2) yes
N3 . Ru1 . N4 . 91.6(2) yes
C1 . Ru1 . N5 . 89.3(2) yes
N1 . Ru1 . N5 . 87.99(19) yes
N2 . Ru1 . N5 . 177.9(2) yes
N3 . Ru1 . N5 . 88.6(2) yes
N4 . Ru1 . N5 . 91.5(2) yes
Ru1 . C1 . P1 . 107.0(3) yes
Ru1 . C1 . H11 . 110.5 no
P1 . C1 . H11 . 109.5 no
Ru1 . C1 . H12 . 108.6 no
P1 . C1 . H12 . 110.1 no
H11 . C1 . H12 . 111.1 no
C3 . C2 . N1 . 122.8(5) yes
C3 . C2 . P1 . 123.5(4) yes
N1 . C2 . P1 . 113.7(4) yes
C2 . C3 . C4 . 119.4(5) yes
C2 . C3 . H31 . 119.5 no
C4 . C3 . H31 . 121.1 no
C3 . C4 . C5 . 118.0(5) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 121.5 no
C4 . C5 . C6 . 119.7(5) yes
C4 . C5 . H51 . 120.4 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . N1 . 123.1(5) yes
C5 . C6 . H61 . 118.5 no
N1 . C6 . H61 . 118.3 no
C8 . C7 . N2 . 179.1(6) yes
C7 . C8 . H81 . 111.3 no
C7 . C8 . H82 . 105.1 no
H81 . C8 . H82 . 111.9 no
C7 . C8 . H83 . 107.7 no
H81 . C8 . H83 . 109.7 no
H82 . C8 . H83 . 110.9 no
C10 . C9 . N3 . 178.6(7) yes
C9 . C10 . H102 . 110.6 no
C9 . C10 . H101 . 109.5 no
H102 . C10 . H101 . 109.1 no
C9 . C10 . H103 . 108.5 no
H102 . C10 . H103 . 109.5 no
H101 . C10 . H103 . 109.6 no
C12 . C11 . N4 . 179.6(8) yes
C11 . C12 . H122 . 110.7 no
C11 . C12 . H121 . 111.0 no
H122 . C12 . H121 . 108.5 no
C11 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 108.0 no
H121 . C12 . H123 . 109.1 no
C14 . C13 . N5 . 177.5(10) yes
C13 . C14 . H141 . 111.2 no
C13 . C14 . H142 . 111.4 no
H141 . C14 . H142 . 109.0 no
C13 . C14 . H143 . 105.7 no
H141 . C14 . H143 . 110.2 no
H142 . C14 . H143 . 109.2 no
C16 . C15 . C20 . 120.3(5) yes
C16 . C15 . P1 . 119.6(4) yes
C20 . C15 . P1 . 120.1(4) yes
C15 . C16 . C17 . 119.5(6) yes
C15 . C16 . H161 . 120.2 no
C17 . C16 . H161 . 120.3 no
C16 . C17 . C18 . 120.5(6) yes
C16 . C17 . H171 . 120.6 no
C18 . C17 . H171 . 118.9 no
C17 . C18 . C19 . 120.1(5) yes
C17 . C18 . H181 . 118.8 no
C19 . C18 . H181 . 121.1 no
C18 . C19 . C20 . 120.1(6) yes
C18 . C19 . H191 . 119.1 no
C20 . C19 . H191 . 120.8 no
C15 . C20 . C19 . 119.5(6) yes
C15 . C20 . H201 . 119.4 no
C19 . C20 . H201 . 121.0 no
C22 . C21 . C26 . 119.9(5) yes
C22 . C21 . P1 . 122.5(4) yes
C26 . C21 . P1 . 117.5(4) yes
C21 . C22 . C23 . 119.3(5) yes
C21 . C22 . H221 . 120.2 no
C23 . C22 . H221 . 120.6 no
C22 . C23 . C24 . 120.6(5) yes
C22 . C23 . H231 . 121.0 no
C24 . C23 . H231 . 118.4 no
C23 . C24 . C25 . 120.0(5) yes
C23 . C24 . H241 . 120.8 no
C25 . C24 . H241 . 119.1 no
C24 . C25 . C26 . 120.6(5) yes
C24 . C25 . H251 . 118.9 no
C26 . C25 . H251 . 120.5 no
C21 . C26 . C25 . 119.5(5) yes
C21 . C26 . H261 . 119.0 no
C25 . C26 . H261 . 121.4 no
C2 . N1 . Ru1 . 119.6(4) yes
C2 . N1 . C6 . 117.1(5) yes
Ru1 . N1 . C6 . 123.2(4) yes
Ru1 . N2 . C7 . 172.6(5) yes
Ru1 . N3 . C9 . 175.4(5) yes
Ru1 . N4 . C11 . 172.3(5) yes
Ru1 . N5 . C13 . 179.2(5) yes
C2 . P1 . C21 . 107.1(2) yes
C2 . P1 . C15 . 107.9(2) yes
C21 . P1 . C15 . 108.6(2) yes
C2 . P1 . C1 . 104.9(3) yes
C21 . P1 . C1 . 114.8(3) yes
C15 . P1 . C1 . 113.2(3) yes
F1 . P2 . F2 . 90.1(3) yes
F1 . P2 . F3 . 89.4(3) yes
F2 . P2 . F3 . 91.0(4) yes
F1 . P2 . F4 . 178.8(3) yes
F2 . P2 . F4 . 90.0(3) yes
F3 . P2 . F4 . 91.8(3) yes
F1 . P2 . F5 . 89.1(2) yes
F2 . P2 . F5 . 178.9(3) yes
F3 . P2 . F5 . 89.6(3) yes
F4 . P2 . F5 . 90.9(3) yes
F1 . P2 . F6 . 89.5(3) yes
F2 . P2 . F6 . 89.8(3) yes
F3 . P2 . F6 . 178.7(3) yes
F4 . P2 . F6 . 89.3(3) yes
F5 . P2 . F6 . 89.6(3) yes
F7 . P3 . F8 . 87.76(7) yes
F7 . P3 . F9 . 87.05(8) yes
F8 . P3 . F9 . 85.95(8) yes
F7 . P3 . F10 . 173.75(7) yes
F8 . P3 . F10 . 86.00(7) yes
F9 . P3 . F10 . 92.75(8) yes
F7 . P3 . F11 . 91.05(7) yes
F8 . P3 . F11 . 178.78(7) yes
F9 . P3 . F11 . 93.73(8) yes
F10 . P3 . F11 . 95.19(7) yes
F7 . P3 . F12 . 89.45(8) yes
F8 . P3 . F12 . 90.97(8) yes
F9 . P3 . F12 . 175.42(7) yes
F10 . P3 . F12 . 90.41(8) yes
F11 . P3 . F12 . 89.28(8) yes
F13 . P4 . F14 . 92.70(8) yes
F13 . P4 . F15 . 93.75(8) yes
F14 . P4 . F15 . 95.16(7) yes
F13 . P4 . F16 . 87.00(8) yes
F14 . P4 . F16 . 173.77(7) yes
F15 . P4 . F16 . 91.06(7) yes
F13 . P4 . F17 . 85.95(8) yes
F14 . P4 . F17 . 86.03(7) yes
F15 . P4 . F17 . 178.78(7) yes
F16 . P4 . F17 . 87.74(7) yes
F13 . P4 . F18 . 175.45(7) yes
F14 . P4 . F18 . 90.44(8) yes
F15 . P4 . F18 . 89.24(8) yes
F16 . P4 . F18 . 89.52(8) yes
F17 . P4 . F18 . 90.99(8) yes
C27 . C28 . H281 . 110.3 no
C27 . C28 . H282 . 108.0 no
H281 . C28 . H282 . 109.4 no
C27 . C28 . H283 . 110.1 no
H281 . C28 . H283 . 109.7 no
H282 . C28 . H283 . 109.3 no
C28 . C27 . N6 . 177.5(16) 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
C12 . H123 . O1 . 126 0.96 2.33 2.993(11) 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    0.38000
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
2 -7 15 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_YC040422-RuBiPy
_database_code_depnum_ccdc_archive 'CCDC 2382359'
loop_
_audit_author_name
_audit_author_address
'Carine Duhayon'
;LCC CNRS
France
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT021_YC040422-RuBiPy     
;
PROBLEM: Ratio Unique / Expected Reflections too High ...      1.097
RESPONSE: PROBLEM: Ratio Unique / Expected Reflections too High RESPONSE: ... The fcf file contains all the merged data (   9706)  but only   8831 of them are marked as "incl".      871 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
;
# Added during the CSD deposition process: Friday 06 September 2024 03:31 PM
# end Validation Reply Form


_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;


#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   11.98120(10)
_cell_length_b                   13.88640(10)
_cell_length_c                   14.5882(2)
_cell_angle_alpha                95.3000(10)
_cell_angle_beta                 110.3110(10)
_cell_angle_gamma                92.4300(10)
_cell_volume                     2259.26(4)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru 0.0552 3.2960 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C30 H30 Cl3 F15 N7.50 O7.50 P3 Ru3 
# Dc =      2.06 Fooo =   1371.00 Mu =    117.40 M =   1403.07
# Found Formula = C39 H34 Cl2 F12 N5 P3 Ru1 
# Dc =      1.57 FOOO =   1068.00 Mu =     56.65 M =   1065.60

_chemical_formula_sum            'C39 H34 Cl2 F12 N5 P3 Ru'
_chemical_formula_moiety         'C38 H32 N5 P Ru, 2(F6 P), C H2 Cl2'
_chemical_compound_source        .
_chemical_formula_weight         1065.60


_cell_measurement_reflns_used    74827
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      79.46
_cell_measurement_temperature    100

_exptl_crystal_description       planar
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.007
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.250

_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1068
_exptl_absorpt_coefficient_mu    5.665

# Sheldrick geometric approximatio 0.32 0.96 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.96
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_device       Area
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       
; 
 'XtaLAB Synergy, Dualflex,HyPix, (Rigaku, 2021) 
;
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            126017
_diffrn_reflns_av_unetI/netI     1.130
_reflns_number_total             9706
_diffrn_reflns_av_R_equivalents  0.090
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9706 
# Theoretical number of reflections is about 19804 


_diffrn_reflns_theta_min         3.206
# The actual theta max before filtering is 80.427 
_diffrn_reflns_theta_max         71.889
_diffrn_measured_fraction_theta_max 0.981

_diffrn_reflns_theta_full        75.602
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -15
_reflns_limit_h_max              14
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              18


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

_refine_diff_density_min         -1.01
_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     0
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8831
_refine_ls_R_factor_ref          0.0728
_refine_ls_wR_factor_ref         0.2065
_refine_ls_goodness_of_fit_ref   0.9579
_refine_ls_shift/su_max          0.0055565
_refine_ls_shift/su_mean         0.0007261


# Computed with I/sigma = -10 
_reflns_number_all               8831
_refine_ls_R_factor_all          0.0728
_refine_ls_wR_factor_all         0.2065

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8193
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_gt          0.2035


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.15P)² + 9.05P] 
 ,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
Ru1 Ru 0.74621(3) 0.22777(2) 0.45971(3) 0.0307 1.0000 Uani . . . . . .
P1 P 0.68368(12) 0.22566(10) 0.23252(10) 0.0399 1.0000 Uani . . . . . .
P2 P 0.70164(15) -0.21980(12) 0.22732(13) 0.0535 1.0000 Uani . . . . . .
P3 P 0.23645(13) 0.33003(10) 0.32375(13) 0.0477 1.0000 Uani . . . . . .
C1 C 0.7855(5) 0.1764(4) 0.3319(4) 0.0400 1.0000 Uani . . . . . .
C2 C 0.6464(4) 0.3383(4) 0.2849(4) 0.0383 1.0000 Uani . . . . . .
C3 C 0.6065(5) 0.4146(4) 0.2311(4) 0.0441 1.0000 Uani . . . . . .
C4 C 0.5799(5) 0.4980(4) 0.2772(5) 0.0476 1.0000 Uani . . . . . .
C5 C 0.5962(5) 0.5016(4) 0.3749(5) 0.0439 1.0000 Uani . . . . . .
C6 C 0.6385(4) 0.4228(3) 0.4249(4) 0.0387 1.0000 Uani . . . . . .
C7 C 0.9868(5) 0.3408(4) 0.4940(5) 0.0444 1.0000 Uani . . . . . .
C8 C 1.0881(5) 0.4013(4) 0.5465(5) 0.0532 1.0000 Uani . . . . . .
C9 C 1.0979(5) 0.4475(5) 0.6371(6) 0.0587 1.0000 Uani . . . . . .
C10 C 1.0068(5) 0.4316(4) 0.6720(5) 0.0496 1.0000 Uani . . . . . .
C11 C 0.9077(5) 0.3694(4) 0.6172(4) 0.0382 1.0000 Uani . . . . . .
C12 C 0.8072(5) 0.3486(3) 0.6502(4) 0.0350 1.0000 Uani . . . . . .
C13 C 0.7978(6) 0.3933(4) 0.7358(4) 0.0472 1.0000 Uani . . . . . .
C14 C 0.6949(6) 0.3732(4) 0.7564(5) 0.0524 1.0000 Uani . . . . . .
C15 C 0.6060(6) 0.3087(4) 0.6927(5) 0.0484 1.0000 Uani . . . . . .
C16 C 0.6200(5) 0.2661(4) 0.6087(4) 0.0395 1.0000 Uani . . . . . .
C17 C 0.9379(5) 0.1078(4) 0.5835(4) 0.0396 1.0000 Uani . . . . . .
C18 C 0.9857(5) 0.0241(4) 0.6189(5) 0.0465 1.0000 Uani . . . . . .
C19 C 0.9141(5) -0.0633(4) 0.5889(5) 0.0458 1.0000 Uani . . . . . .
C20 C 0.7989(5) -0.0628(4) 0.5249(4) 0.0409 1.0000 Uani . . . . . .
C21 C 0.7551(4) 0.0233(3) 0.4920(4) 0.0337 1.0000 Uani . . . . . .
C22 C 0.6309(4) 0.0329(3) 0.4300(4) 0.0324 1.0000 Uani . . . . . .
C23 C 0.5457(5) -0.0447(4) 0.3943(4) 0.0396 1.0000 Uani . . . . . .
C24 C 0.4277(5) -0.0283(4) 0.3455(4) 0.0423 1.0000 Uani . . . . . .
C25 C 0.3974(5) 0.0671(4) 0.3340(4) 0.0399 1.0000 Uani . . . . . .
C26 C 0.4880(4) 0.1408(4) 0.3675(4) 0.0369 1.0000 Uani . . . . . .
C27 C 0.5474(5) 0.1496(4) 0.1749(4) 0.0432 1.0000 Uani . . . . . .
C28 C 0.4375(6) 0.1902(5) 0.1432(5) 0.0535 1.0000 Uani . . . . . .
C29 C 0.3341(6) 0.1286(6) 0.0940(5) 0.0623 1.0000 Uani . . . . . .
C30 C 0.3407(7) 0.0306(6) 0.0771(5) 0.0689 1.0000 Uani . . . . . .
C31 C 0.4518(7) -0.0085(5) 0.1084(6) 0.0665 1.0000 Uani . . . . . .
C32 C 0.5535(6) 0.0505(5) 0.1564(5) 0.0552 1.0000 Uani . . . . . .
C33 C 0.7363(5) 0.2550(5) 0.1361(5) 0.0506 1.0000 Uani . . . . . .
C34 C 0.8552(7) 0.2886(9) 0.1603(6) 0.0946 1.0000 Uani . . . . . .
C35 C 0.8980(8) 0.3091(12) 0.0864(7) 0.1361 1.0000 Uani . . . . . .
C36 C 0.8252(8) 0.2914(9) -0.0096(6) 0.0975 1.0000 Uani . . . . . .
C37 C 0.7068(7) 0.2617(7) -0.0347(5) 0.0707 1.0000 Uani . . . . . .
C38 C 0.6627(6) 0.2431(5) 0.0389(5) 0.0521 1.0000 Uani . . . . . .
C40 C 0.7543(10) 0.6109(8) -0.0110(9) 0.0448 0.5000 Uani . . . . . .
N1 N 0.6643(4) 0.3412(3) 0.3821(3) 0.0359 1.0000 Uani . . . . . .
N2 N 0.8979(4) 0.3237(3) 0.5277(3) 0.0356 1.0000 Uani . . . . . .
N3 N 0.7194(4) 0.2848(3) 0.5872(3) 0.0346 1.0000 Uani . . . . . .
N4 N 0.8245(4) 0.1091(3) 0.5217(3) 0.0334 1.0000 Uani . . . . . .
N5 N 0.6038(4) 0.1256(3) 0.4137(3) 0.0310 1.0000 Uani . . . . . .
F1 F 0.5638(4) -0.2031(5) 0.2019(4) 0.0979 1.0000 Uani . . . . . .
F2 F 0.6944(6) -0.1884(4) 0.1260(4) 0.0986 1.0000 Uani . . . . . .
F3 F 0.7319(4) -0.1100(3) 0.2754(4) 0.0816 1.0000 Uani . . . . . .
F4 F 0.8386(4) -0.2346(4) 0.2551(5) 0.1020 1.0000 Uani . . . . . .
F5 F 0.6999(6) -0.2523(4) 0.3307(4) 0.0948 1.0000 Uani . . . . . .
F6 F 0.6726(6) -0.3304(4) 0.1834(4) 0.1043 1.0000 Uani . . . . . .
F7 F 0.3055(4) 0.2791(3) 0.4201(3) 0.0631 1.0000 Uani . . . . . .
F8 F 0.1134(4) 0.3069(4) 0.3407(4) 0.0857 1.0000 Uani . . . . . .
F9 F 0.2146(4) 0.2280(3) 0.2582(3) 0.0654 1.0000 Uani . . . . . .
F10 F 0.1680(4) 0.3803(3) 0.2276(3) 0.0715 1.0000 Uani . . . . . .
F11 F 0.3593(3) 0.3499(3) 0.3064(4) 0.0694 1.0000 Uani . . . . . .
F12 F 0.2583(4) 0.4313(3) 0.3896(3) 0.0739 1.0000 Uani . . . . . .
Cl1 Cl 0.8777(4) 0.1247(5) 0.8038(4) 0.1014 0.5000 Uani . . . . . .
Cl2 Cl 1.0245(8) -0.0400(6) 0.8677(5) 0.1408 0.5000 Uani . . . . . .
Cl3 Cl 0.8982(3) 0.5651(4) 0.0280(2) 0.0730 0.5000 Uani . . . . . .
Cl4 Cl 0.6430(2) 0.5211(2) -0.01932(18) 0.0424 0.5000 Uani . . . . . .
H11 H 0.8669 0.1981 0.3393 0.0492 1.0000 Uiso R . . . . .
H12 H 0.7776 0.1058 0.3200 0.0491 1.0000 Uiso R . . . . .
H31 H 0.5975 0.4096 0.1647 0.0529 1.0000 Uiso R . . . . .
H41 H 0.5507 0.5497 0.2422 0.0549 1.0000 Uiso R . . . . .
H51 H 0.5805 0.5576 0.4087 0.0530 1.0000 Uiso R . . . . .
H61 H 0.6511 0.4268 0.4925 0.0458 1.0000 Uiso R . . . . .
H71 H 0.9808 0.3094 0.4332 0.0519 1.0000 Uiso R . . . . .
H81 H 1.1487 0.4107 0.5207 0.0642 1.0000 Uiso R . . . . .
H91 H 1.1651 0.4884 0.6745 0.0709 1.0000 Uiso R . . . . .
H101 H 1.0113 0.4633 0.7318 0.0570 1.0000 Uiso R . . . . .
H131 H 0.8597 0.4363 0.7788 0.0538 1.0000 Uiso R . . . . .
H141 H 0.6877 0.4026 0.8137 0.0629 1.0000 Uiso R . . . . .
H151 H 0.5366 0.2945 0.7052 0.0562 1.0000 Uiso R . . . . .
H161 H 0.5600 0.2224 0.5653 0.0459 1.0000 Uiso R . . . . .
H171 H 0.9859 0.1663 0.6041 0.0470 1.0000 Uiso R . . . . .
H181 H 1.0643 0.0254 0.6624 0.0550 1.0000 Uiso R . . . . .
H191 H 0.9445 -0.1211 0.6112 0.0560 1.0000 Uiso R . . . . .
H201 H 0.7506 -0.1207 0.5036 0.0479 1.0000 Uiso R . . . . .
H231 H 0.5676 -0.1079 0.4030 0.0483 1.0000 Uiso R . . . . .
H241 H 0.3693 -0.0803 0.3219 0.0511 1.0000 Uiso R . . . . .
H251 H 0.3183 0.0802 0.3042 0.0479 1.0000 Uiso R . . . . .
H261 H 0.4684 0.2046 0.3580 0.0419 1.0000 Uiso R . . . . .
H281 H 0.4335 0.2563 0.1556 0.0621 1.0000 Uiso R . . . . .
H291 H 0.2606 0.1550 0.0716 0.0730 1.0000 Uiso R . . . . .
H301 H 0.2706 -0.0097 0.0451 0.0831 1.0000 Uiso R . . . . .
H311 H 0.4559 -0.0748 0.0952 0.0790 1.0000 Uiso R . . . . .
H321 H 0.6278 0.0239 0.1763 0.0651 1.0000 Uiso R . . . . .
H341 H 0.9063 0.2984 0.2264 0.1169 1.0000 Uiso R . . . . .
H351 H 0.9775 0.3345 0.1039 0.1610 1.0000 Uiso R . . . . .
H361 H 0.8566 0.3002 -0.0595 0.1229 1.0000 Uiso R . . . . .
H371 H 0.6556 0.2534 -0.1010 0.0861 1.0000 Uiso R . . . . .
H381 H 0.5821 0.2215 0.0227 0.0650 1.0000 Uiso R . . . . .
H401 H 0.7417 0.6275 -0.0757 0.0544 0.5000 Uiso R . . . . .
H402 H 0.7535 0.6654 0.0329 0.0549 0.5000 Uiso R . . . . .
C39 C 1.0163(15) 0.0892(15) 0.8772(13) 0.0855 0.5000 Uani . . . . . .
H391 H 1.0216 0.1097 0.9443 0.1191 0.5000 Uiso R . . . . .
H392 H 1.0798 0.1216 0.8627 0.1191 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.704(15)
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
Ru1 . C1 . 2.145(5) yes
Ru1 . N1 . 2.101(4) yes
Ru1 . N2 . 2.088(4) yes
Ru1 . N3 . 2.087(4) yes
Ru1 . N4 . 2.057(4) yes
Ru1 . N5 . 2.048(4) yes
P1 . C1 . 1.756(6) yes
P1 . C2 . 1.818(5) yes
P1 . C27 . 1.796(6) yes
P1 . C33 . 1.801(6) yes
P2 . F1 . 1.594(5) yes
P2 . F2 . 1.554(5) yes
P2 . F3 . 1.589(5) yes
P2 . F4 . 1.575(5) yes
P2 . F5 . 1.620(5) yes
P2 . F6 . 1.584(5) yes
P3 . F7 . 1.609(4) yes
P3 . F8 . 1.601(4) yes
P3 . F9 . 1.593(4) yes
P3 . F10 . 1.600(4) yes
P3 . F11 . 1.595(4) yes
P3 . F12 . 1.586(4) yes
C1 . H11 . 0.974 no
C1 . H12 . 0.975 no
C2 . C3 . 1.380(7) yes
C2 . N1 . 1.355(7) yes
C3 . C4 . 1.390(9) yes
C3 . H31 . 0.932 no
C4 . C5 . 1.365(9) yes
C4 . H41 . 0.929 no
C5 . C6 . 1.387(7) yes
C5 . H51 . 0.943 no
C6 . N1 . 1.342(7) yes
C6 . H61 . 0.941 no
C7 . C8 . 1.384(8) yes
C7 . N2 . 1.340(7) yes
C7 . H71 . 0.930 no
C8 . C9 . 1.379(10) yes
C8 . H81 . 0.936 no
C9 . C10 . 1.373(9) yes
C9 . H91 . 0.932 no
C10 . C11 . 1.385(7) yes
C10 . H101 . 0.923 no
C11 . C12 . 1.471(7) yes
C11 . N2 . 1.362(7) yes
C12 . C13 . 1.385(8) yes
C12 . N3 . 1.354(6) yes
C13 . C14 . 1.389(9) yes
C13 . H131 . 0.933 no
C14 . C15 . 1.371(9) yes
C14 . H141 . 0.929 no
C15 . C16 . 1.378(8) yes
C15 . H151 . 0.929 no
C16 . N3 . 1.353(6) yes
C16 . H161 . 0.928 no
C17 . C18 . 1.382(8) yes
C17 . N4 . 1.346(6) yes
C17 . H171 . 0.936 no
C18 . C19 . 1.398(8) yes
C18 . H181 . 0.934 no
C19 . C20 . 1.372(8) yes
C19 . H191 . 0.934 no
C20 . C21 . 1.385(7) yes
C20 . H201 . 0.931 no
C21 . C22 . 1.468(7) yes
C21 . N4 . 1.368(6) yes
C22 . C23 . 1.381(7) yes
C22 . N5 . 1.364(6) yes
C23 . C24 . 1.384(7) yes
C23 . H231 . 0.934 no
C24 . C25 . 1.397(7) yes
C24 . H241 . 0.935 no
C25 . C26 . 1.382(7) yes
C25 . H251 . 0.930 no
C26 . N5 . 1.351(6) yes
C26 . H261 . 0.936 no
C27 . C28 . 1.398(9) yes
C27 . C32 . 1.388(9) yes
C28 . C29 . 1.400(9) yes
C28 . H281 . 0.925 no
C29 . C30 . 1.370(11) yes
C29 . H291 . 0.932 no
C30 . C31 . 1.402(12) yes
C30 . H301 . 0.936 no
C31 . C32 . 1.365(10) yes
C31 . H311 . 0.929 no
C32 . H321 . 0.938 no
C33 . C34 . 1.391(9) yes
C33 . C38 . 1.375(9) yes
C34 . C35 . 1.390(11) yes
C34 . H341 . 0.939 no
C35 . C36 . 1.362(12) yes
C35 . H351 . 0.939 no
C36 . C37 . 1.370(11) yes
C36 . H361 . 0.943 no
C37 . C38 . 1.390(9) yes
C37 . H371 . 0.942 no
C38 . H381 . 0.939 no
C40 . Cl3 . 1.783(12) yes
C40 . Cl4 . 1.751(11) yes
C40 . H401 . 0.954 no
C40 . H402 . 0.948 no
Cl1 . C39 . 1.755(18) yes
Cl2 . C39 . 1.80(2) yes
C39 . H391 . 0.973 no
C39 . H392 . 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
C1 . Ru1 . N1 . 87.30(19) yes
C1 . Ru1 . N2 . 97.79(19) yes
N1 . Ru1 . N2 . 87.75(16) yes
C1 . Ru1 . N3 . 175.73(18) yes
N1 . Ru1 . N3 . 92.19(16) yes
N2 . Ru1 . N3 . 77.95(17) yes
C1 . Ru1 . N4 . 87.06(18) yes
N1 . Ru1 . N4 . 174.03(16) yes
N2 . Ru1 . N4 . 94.96(16) yes
N3 . Ru1 . N4 . 93.57(16) yes
C1 . Ru1 . N5 . 87.99(19) yes
N1 . Ru1 . N5 . 99.30(15) yes
N2 . Ru1 . N5 . 171.12(16) yes
N3 . Ru1 . N5 . 96.27(16) yes
N4 . Ru1 . N5 . 78.54(16) yes
C1 . P1 . C2 . 105.6(3) yes
C1 . P1 . C27 . 112.7(3) yes
C2 . P1 . C27 . 107.4(3) yes
C1 . P1 . C33 . 116.6(3) yes
C2 . P1 . C33 . 107.1(3) yes
C27 . P1 . C33 . 106.9(3) yes
F1 . P2 . F2 . 89.7(3) yes
F1 . P2 . F3 . 88.1(3) yes
F2 . P2 . F3 . 90.4(3) yes
F1 . P2 . F4 . 178.5(4) yes
F2 . P2 . F4 . 91.2(4) yes
F3 . P2 . F4 . 90.7(3) yes
F1 . P2 . F5 . 86.6(3) yes
F2 . P2 . F5 . 176.3(4) yes
F3 . P2 . F5 . 89.9(3) yes
F4 . P2 . F5 . 92.5(4) yes
F1 . P2 . F6 . 92.2(4) yes
F2 . P2 . F6 . 91.7(3) yes
F3 . P2 . F6 . 177.8(3) yes
F4 . P2 . F6 . 88.9(3) yes
F5 . P2 . F6 . 87.9(3) yes
F7 . P3 . F8 . 89.4(3) yes
F7 . P3 . F9 . 89.8(2) yes
F8 . P3 . F9 . 88.9(2) yes
F7 . P3 . F10 . 179.7(3) yes
F8 . P3 . F10 . 90.8(3) yes
F9 . P3 . F10 . 89.9(2) yes
F7 . P3 . F11 . 89.9(2) yes
F8 . P3 . F11 . 178.4(3) yes
F9 . P3 . F11 . 89.7(2) yes
F10 . P3 . F11 . 89.9(3) yes
F7 . P3 . F12 . 89.8(2) yes
F8 . P3 . F12 . 91.0(3) yes
F9 . P3 . F12 . 179.6(3) yes
F10 . P3 . F12 . 90.4(2) yes
F11 . P3 . F12 . 90.4(3) yes
Ru1 . C1 . P1 . 106.4(3) yes
Ru1 . C1 . H11 . 110.7 no
P1 . C1 . H11 . 109.9 no
Ru1 . C1 . H12 . 112.0 no
P1 . C1 . H12 . 110.3 no
H11 . C1 . H12 . 107.6 no
P1 . C2 . C3 . 123.0(4) yes
P1 . C2 . N1 . 113.8(4) yes
C3 . C2 . N1 . 123.2(5) yes
C2 . C3 . C4 . 119.0(6) yes
C2 . C3 . H31 . 119.9 no
C4 . C3 . H31 . 121.0 no
C3 . C4 . C5 . 118.4(5) yes
C3 . C4 . H41 . 120.8 no
C5 . C4 . H41 . 120.8 no
C4 . C5 . C6 . 119.5(5) yes
C4 . C5 . H51 . 120.5 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . N1 . 123.4(5) yes
C5 . C6 . H61 . 118.6 no
N1 . C6 . H61 . 118.0 no
C8 . C7 . N2 . 123.1(6) yes
C8 . C7 . H71 . 118.5 no
N2 . C7 . H71 . 118.4 no
C7 . C8 . C9 . 118.8(6) yes
C7 . C8 . H81 . 120.4 no
C9 . C8 . H81 . 120.8 no
C8 . C9 . C10 . 118.7(6) yes
C8 . C9 . H91 . 121.0 no
C10 . C9 . H91 . 120.3 no
C9 . C10 . C11 . 120.3(6) yes
C9 . C10 . H101 . 119.6 no
C11 . C10 . H101 . 120.1 no
C10 . C11 . C12 . 123.3(5) yes
C10 . C11 . N2 . 121.0(5) yes
C12 . C11 . N2 . 115.7(4) yes
C11 . C12 . C13 . 123.8(5) yes
C11 . C12 . N3 . 114.6(4) yes
C13 . C12 . N3 . 121.5(5) yes
C12 . C13 . C14 . 119.0(5) yes
C12 . C13 . H131 . 120.3 no
C14 . C13 . H131 . 120.7 no
C13 . C14 . C15 . 119.5(5) yes
C13 . C14 . H141 . 119.8 no
C15 . C14 . H141 . 120.7 no
C14 . C15 . C16 . 119.1(5) yes
C14 . C15 . H151 . 120.7 no
C16 . C15 . H151 . 120.2 no
C15 . C16 . N3 . 122.2(5) yes
C15 . C16 . H161 . 119.4 no
N3 . C16 . H161 . 118.3 no
C18 . C17 . N4 . 122.8(5) yes
C18 . C17 . H171 . 118.7 no
N4 . C17 . H171 . 118.6 no
C17 . C18 . C19 . 118.9(5) yes
C17 . C18 . H181 . 121.0 no
C19 . C18 . H181 . 120.1 no
C18 . C19 . C20 . 118.7(5) yes
C18 . C19 . H191 . 120.6 no
C20 . C19 . H191 . 120.7 no
C19 . C20 . C21 . 120.2(5) yes
C19 . C20 . H201 . 119.6 no
C21 . C20 . H201 . 120.3 no
C20 . C21 . C22 . 124.3(4) yes
C20 . C21 . N4 . 121.4(5) yes
C22 . C21 . N4 . 114.1(4) yes
C21 . C22 . C23 . 123.2(4) yes
C21 . C22 . N5 . 114.8(4) yes
C23 . C22 . N5 . 121.9(4) yes
C22 . C23 . C24 . 119.7(5) yes
C22 . C23 . H231 . 120.2 no
C24 . C23 . H231 . 120.2 no
C23 . C24 . C25 . 118.9(5) yes
C23 . C24 . H241 . 120.2 no
C25 . C24 . H241 . 120.9 no
C24 . C25 . C26 . 118.3(5) yes
C24 . C25 . H251 . 120.6 no
C26 . C25 . H251 . 121.1 no
C25 . C26 . N5 . 123.3(5) yes
C25 . C26 . H261 . 118.6 no
N5 . C26 . H261 . 118.1 no
P1 . C27 . C28 . 120.5(5) yes
P1 . C27 . C32 . 118.9(5) yes
C28 . C27 . C32 . 120.5(6) yes
C27 . C28 . C29 . 118.5(6) yes
C27 . C28 . H281 . 120.3 no
C29 . C28 . H281 . 121.1 no
C28 . C29 . C30 . 120.7(7) yes
C28 . C29 . H291 . 119.2 no
C30 . C29 . H291 . 120.1 no
C29 . C30 . C31 . 119.9(6) yes
C29 . C30 . H301 . 119.6 no
C31 . C30 . H301 . 120.5 no
C30 . C31 . C32 . 120.2(7) yes
C30 . C31 . H311 . 119.5 no
C32 . C31 . H311 . 120.3 no
C27 . C32 . C31 . 120.2(7) yes
C27 . C32 . H321 . 120.0 no
C31 . C32 . H321 . 119.8 no
P1 . C33 . C34 . 119.2(5) yes
P1 . C33 . C38 . 121.7(5) yes
C34 . C33 . C38 . 119.1(6) yes
C33 . C34 . C35 . 119.9(7) yes
C33 . C34 . H341 . 120.2 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 119.9(8) yes
C34 . C35 . H351 . 119.0 no
C36 . C35 . H351 . 121.1 no
C35 . C36 . C37 . 120.9(7) yes
C35 . C36 . H361 . 119.5 no
C37 . C36 . H361 . 119.6 no
C36 . C37 . C38 . 119.3(7) yes
C36 . C37 . H371 . 120.7 no
C38 . C37 . H371 . 120.0 no
C37 . C38 . C33 . 120.7(6) yes
C37 . C38 . H381 . 120.2 no
C33 . C38 . H381 . 119.1 no
Cl3 . C40 . Cl4 . 111.1(6) yes
Cl3 . C40 . H401 . 104.9 no
Cl4 . C40 . H401 . 108.0 no
Cl3 . C40 . H402 . 109.8 no
Cl4 . C40 . H402 . 110.8 no
H401 . C40 . H402 . 112.0 no
Ru1 . N1 . C2 . 119.4(3) yes
Ru1 . N1 . C6 . 123.8(4) yes
C2 . N1 . C6 . 116.4(5) yes
Ru1 . N2 . C11 . 115.3(3) yes
Ru1 . N2 . C7 . 126.6(4) yes
C11 . N2 . C7 . 118.0(5) yes
Ru1 . N3 . C12 . 116.3(3) yes
Ru1 . N3 . C16 . 125.0(4) yes
C12 . N3 . C16 . 118.6(5) yes
C21 . N4 . C17 . 118.1(4) yes
C21 . N4 . Ru1 . 115.6(3) yes
C17 . N4 . Ru1 . 126.1(3) yes
C22 . N5 . C26 . 117.7(4) yes
C22 . N5 . Ru1 . 115.6(3) yes
C26 . N5 . Ru1 . 126.7(3) yes
Cl2 . C39 . Cl1 . 113.2(10) yes
Cl2 . C39 . H391 . 106.7 no
Cl1 . C39 . H391 . 104.3 no
Cl2 . C39 . H392 . 111.5 no
Cl1 . C39 . H392 . 110.2 no
H391 . C39 . H392 . 110.6 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
C6 . H61 . N3 . 121 0.94 2.51 3.102(10) 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    0.38000
;

# 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 1 x .
-2 1 1 x .
0 -1 2 x .
0 0 3 x .
