# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1533847'
_audit_update_record             
;
2017-02-21 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;

_exptl_crystal_recrystallization_method 
; 
 
;

#see the bottom part of the file for the full list of the applied restraints. 

#end of refcif 
_cell_length_a                   27.5449(3)
_cell_length_b                   55.4159(8)
_cell_length_c                   10.2412(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15632(2)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y+1/2,z+1/2
x+1/2,y,z+1/2
x+1/2,y+1/2,z
-x+1/4,y+1/4,z+1/4
-x+1/4,y+3/4,z+3/4
-x+3/4,y+1/4,z+3/4
-x+3/4,y+3/4,z+1/4
x+1/4,-y+1/4,z+1/4
x+1/4,-y+3/4,z+3/4
x+3/4,-y+1/4,z+3/4
x+3/4,-y+3/4,z+1/4
-x+1/2,-y,z+1/2
-x+1/2,-y+1/2,z+1
-x+1,-y,z+1
-x+1,-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 0.0137 0.0067 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 0.0583 0.0400 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'
Fe -0.2674 2.5551 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0241 0.0134 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 0.0389 0.0241 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2543 0.3332 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C62 H34.00 F12 Fe1 N6 P2 
# Dc =      1.03 FOOO =   4895.99 Mu =     16.69 M =   1208.76
# Found Formula = C62 H34.00 F12 Fe1 N6 P2 
# Dc =      1.03 FOOO =   4895.99 Mu =     16.69 M =   1208.76

_chemical_formula_sum            'C62 H34 F12 Fe1 N6 P2'
_chemical_formula_moiety         'C62 H34 Fe N6, 2(F6 P)'
_chemical_compound_source        ?
_chemical_formula_weight         1208.76


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    193

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_max          0.140

_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4895.987
_exptl_absorpt_coefficient_mu    1.669

# Sheldrick geometric approximatio 0.83 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_device       Area
_diffrn_detector                 Pilatus300K
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Metaljet D2'
_diffrn_source_voltage           70
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'STOE X-AREA (Stoe & Cie 2011)'
_computing_cell_refinement       'STOE X-AREA (Stoe & Cie 2011)'
_computing_data_reduction        'STOE X-RED (Stoe & Cie 1996)'
_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      193
_diffrn_reflns_number            60208
_reflns_number_total             6558
_diffrn_reflns_av_R_equivalents  0.025
# Number of reflections without Friedels Law is 6558 
# Number of reflections with Friedels Law is 4399 
# Theoretical number of reflections is about 4409 


_diffrn_reflns_theta_min         2.775
_diffrn_reflns_theta_max         60.031
_diffrn_measured_fraction_theta_max 0.986

_diffrn_reflns_theta_full        58.230
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -71
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              0
_reflns_limit_h_max              35
_reflns_limit_k_min              0
_reflns_limit_k_max              71
_reflns_limit_l_min              -7
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.27
_refine_diff_density_max         0.23


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         5455
_refine_ls_number_restraints     1
_refine_ls_number_parameters     376
_oxford_refine_ls_R_factor_ref   0.0355
_refine_ls_wR_factor_ref         0.0419
_refine_ls_goodness_of_fit_ref   1.0494
_refine_ls_shift/su_max          0.0079754
_refine_ls_shift/su_mean         0.0003446


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6529
_refine_ls_R_factor_all          0.0399
_refine_ls_wR_factor_all         0.0455

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5766
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_gt          0.0428

_refine_ls_abs_structure_Flack   0.488(5)
_refine_ls_abs_structure_details 'Flack (1983), 2159 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef F
_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, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.513 0.522 0.217 
;

# start Validation Reply Form
_vrf_PLAT012_1                   
;
PROBLEM: No _shelx_res_checksum found in CIF.............     Please Check
RESPONSE: _shelx_res_checksum is and will only be available for
structures processed by SHELX
;
_vrf_PLAT183_1                   
;
PROBLEM: Missing _cell_measurement_reflns_used value ....     Please Do ! 
RESPONSE: The unit cell is refined at the end of the experiment using
all available reflections from the data collection
;
_vrf_PLAT184_1                   
;
PROBLEM: Missing _cell_measurement_theta_min value ......     Please Do ! 
RESPONSE: The unit cell is refined at the end of the experiment using
all available reflections from the data collection
;
_vrf_PLAT185_1                   
;
PROBLEM: Missing _cell_measurement_theta_max value ......     Please Do ! 
RESPONSE: The unit cell is refined at the end of the experiment using
all available reflections from the data collection
;
# end Validation Reply Form

# 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

# SQUEEZE RESULTS (Version = 181115)
# 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 -0.012 -0.005 0.636 6498 1840 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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
Fe1 Fe 0.5000 0.5000 0.27043(7) 0.0389 1.0000 Uani S T . . . .
N1 N 0.43187(5) 0.50247(3) 0.2699(3) 0.0406 1.0000 Uani . . . . . .
N2 N 0.48498(6) 0.47467(3) 0.1443(2) 0.0468 1.0000 Uani . . . . . .
N3 N 0.50817(6) 0.47355(3) 0.4001(2) 0.0398 1.0000 Uani . . . . . .
C1 C 0.40974(8) 0.51880(4) 0.3460(3) 0.0500 1.0000 Uani . . . . . .
C2 C 0.35975(8) 0.52144(5) 0.3451(4) 0.0649 1.0000 Uani . . . . . .
C3 C 0.33160(9) 0.50612(5) 0.2590(4) 0.0750 1.0000 Uani . . . . . .
C4 C 0.35503(9) 0.48962(5) 0.1912(3) 0.0625 1.0000 Uani . . . . . .
C5 C 0.40537(7) 0.48781(4) 0.1933(3) 0.0441 1.0000 Uani . . . . . .
C6 C 0.43667(8) 0.47104(4) 0.1195(3) 0.0456 1.0000 Uani . . . . . .
C7 C 0.41932(8) 0.45162(4) 0.0428(3) 0.0462 1.0000 Uani . . . . . .
C8 C 0.45154(8) 0.43504(4) -0.0090(2) 0.0432 1.0000 Uani . . . . . .
C9 C 0.50055(8) 0.43864(5) 0.0151(3) 0.0542 1.0000 Uani . . . . . .
C10 C 0.51560(9) 0.45875(4) 0.0922(3) 0.0550 1.0000 Uani . . . . . .
C11 C 0.43435(8) 0.41391(4) -0.0788(2) 0.0458 1.0000 Uani . . . . . .
C12 C 0.41010(10) 0.41674(5) -0.1937(3) 0.0632 1.0000 Uani . . . . . .
C13 C 0.39539(13) 0.39684(6) -0.2681(3) 0.0779 1.0000 Uani . . . . . .
C14 C 0.40689(11) 0.37359(5) -0.2248(3) 0.0663 1.0000 Uani . . . . . .
C15 C 0.42953(10) 0.37057(5) -0.1069(3) 0.0660 1.0000 Uani . . . . . .
C16 C 0.44302(9) 0.39066(4) -0.0333(3) 0.0559 1.0000 Uani . . . . . .
C17 C 0.46367(10) 0.38739(4) 0.0944(3) 0.0591 1.0000 Uani . . . . . .
C18 C 0.47828(11) 0.38564(5) 0.2037(4) 0.0658 1.0000 Uani . . . . . .
C19 C 0.49467(11) 0.38504(5) 0.3324(4) 0.0659 1.0000 Uani . . . . . .
C20 C 0.50766(10) 0.38556(4) 0.4447(3) 0.0596 1.0000 Uani . . . . . .
C21 C 0.52714(9) 0.38733(4) 0.5712(3) 0.0544 1.0000 Uani . . . . . .
C22 C 0.53509(10) 0.36628(5) 0.6432(3) 0.0665 1.0000 Uani . . . . . .
C23 C 0.55821(10) 0.36795(5) 0.7684(3) 0.0659 1.0000 Uani . . . . . .
C24 C 0.57451(12) 0.39028(5) 0.8141(3) 0.0689 1.0000 Uani . . . . . .
C25 C 0.56576(10) 0.41108(5) 0.7407(3) 0.0597 1.0000 Uani . . . . . .
C26 C 0.54126(8) 0.40982(4) 0.6221(3) 0.0466 1.0000 Uani . . . . . .
C27 C 0.47388(8) 0.45985(4) 0.4570(3) 0.0436 1.0000 Uani . . . . . .
C28 C 0.48300(8) 0.43972(4) 0.5216(3) 0.0498 1.0000 Uani . . . . . .
C29 C 0.52985(8) 0.43226(4) 0.5461(3) 0.0447 1.0000 Uani . . . . . .
C30 C 0.56644(8) 0.44639(4) 0.4932(3) 0.0468 1.0000 Uani . . . . . .
C31 C 0.55543(8) 0.46654(4) 0.4205(3) 0.0424 1.0000 Uani . . . . . .
H21 H 0.3452 0.5331 0.4004 0.0789 1.0000 Uiso R . . . . .
H31 H 0.2969 0.5076 0.2527 0.0903 1.0000 Uiso R . . . . .
H41 H 0.3367 0.4792 0.1389 0.0720 1.0000 Uiso R . . . . .
H71 H 0.3851 0.4505 0.0262 0.0565 1.0000 Uiso R . . . . .
H91 H 0.5239 0.4280 -0.0173 0.0642 1.0000 Uiso R . . . . .
H101 H 0.5493 0.4611 0.1064 0.0658 1.0000 Uiso R . . . . .
H121 H 0.4025 0.4328 -0.2234 0.0759 1.0000 Uiso R . . . . .
H131 H 0.3790 0.3989 -0.3501 0.0953 1.0000 Uiso R . . . . .
H141 H 0.3974 0.3595 -0.2743 0.0797 1.0000 Uiso R . . . . .
H151 H 0.4361 0.3548 -0.0790 0.0766 1.0000 Uiso R . . . . .
H221 H 0.5251 0.3505 0.6084 0.0787 1.0000 Uiso R . . . . .
H231 H 0.5631 0.3534 0.8187 0.0782 1.0000 Uiso R . . . . .
H241 H 0.5899 0.3915 0.8966 0.0822 1.0000 Uiso R . . . . .
H251 H 0.5748 0.4265 0.7709 0.0698 1.0000 Uiso R . . . . .
H271 H 0.4410 0.4651 0.4506 0.0512 1.0000 Uiso R . . . . .
H281 H 0.4570 0.4299 0.5538 0.0596 1.0000 Uiso R . . . . .
H301 H 0.6007 0.4416 0.5025 0.0563 1.0000 Uiso R . . . . .
P1 P 0.23952(2) 0.449673(13) 0.08095(12) 0.0784 1.0000 Uani . . . . . .
F1 F 0.23914(7) 0.47334(4) -0.0040(3) 0.1095 1.0000 Uani . . . . . .
F2 F 0.22321(9) 0.43392(5) -0.0383(3) 0.1315 1.0000 Uani . . . . . .
F3 F 0.24082(9) 0.42621(4) 0.1698(4) 0.1337 1.0000 Uani . . . . . .
F4 F 0.25501(7) 0.46551(4) 0.2031(3) 0.1039 1.0000 Uani . . . . . .
F5 F 0.18392(6) 0.45328(4) 0.1105(3) 0.1090 1.0000 Uani . . . . . .
F6 F 0.29533(6) 0.44525(4) 0.0464(3) 0.1115 1.0000 Uani . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.07386(9)
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
Fe1 . N3 15_564 1.9907(19) yes
Fe1 . N2 15_564 1.952(2) yes
Fe1 . N1 15_564 1.8816(15) yes
Fe1 . N1 . 1.8816(15) yes
Fe1 . N2 . 1.952(2) yes
Fe1 . N3 . 1.9907(19) yes
N1 . C1 . 1.341(3) yes
N1 . C5 . 1.345(3) yes
N2 . C6 . 1.369(3) yes
N2 . C10 . 1.332(3) yes
N3 . C27 . 1.344(3) yes
N3 . C31 . 1.374(3) yes
C1 . C31 15_564 1.471(3) yes
C1 . C2 . 1.385(3) yes
C2 . C3 . 1.448(4) yes
C2 . H21 . 0.947 no
C3 . C4 . 1.317(4) yes
C3 . H31 . 0.962 no
C4 . C5 . 1.390(3) yes
C4 . H41 . 0.936 no
C5 . C6 . 1.476(3) yes
C6 . C7 . 1.416(3) yes
C7 . C8 . 1.383(3) yes
C7 . H71 . 0.959 no
C8 . C9 . 1.387(3) yes
C8 . C11 . 1.451(3) yes
C9 . C10 . 1.427(4) yes
C9 . H91 . 0.935 no
C10 . H101 . 0.948 no
C11 . C12 . 1.362(4) yes
C11 . C16 . 1.391(4) yes
C12 . C13 . 1.401(4) yes
C12 . H121 . 0.966 no
C13 . C14 . 1.399(5) yes
C13 . H131 . 0.959 no
C14 . C15 . 1.370(5) yes
C14 . H141 . 0.967 no
C15 . C16 . 1.395(3) yes
C15 . H151 . 0.935 no
C16 . C17 . 1.438(4) yes
C17 . C18 . 1.194(5) yes
C18 . C19 . 1.393(5) yes
C19 . C20 . 1.205(5) yes
C20 . C21 . 1.406(4) yes
C21 . C22 . 1.398(4) yes
C21 . C26 . 1.405(3) yes
C22 . C23 . 1.435(5) yes
C22 . H221 . 0.983 no
C23 . C24 . 1.397(4) yes
C23 . H231 . 0.967 no
C24 . C25 . 1.397(4) yes
C24 . H241 . 0.947 no
C25 . C26 . 1.391(4) yes
C25 . H251 . 0.945 no
C26 . C29 . 1.501(3) yes
C27 . C28 . 1.321(3) yes
C27 . H271 . 0.953 no
C28 . C29 . 1.378(3) yes
C28 . H281 . 0.958 no
C29 . C30 . 1.386(3) yes
C30 . C31 . 1.376(3) yes
C30 . H301 . 0.984 no
P1 . F1 . 1.574(2) yes
P1 . F2 . 1.567(3) yes
P1 . F3 . 1.587(3) yes
P1 . F4 . 1.586(3) yes
P1 . F5 . 1.574(2) yes
P1 . F6 . 1.596(2) 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
N3 15_564 Fe1 . N2 15_564 86.33(7) yes
N3 15_564 Fe1 . N1 15_564 99.69(8) yes
N2 15_564 Fe1 . N1 15_564 80.73(8) yes
N3 15_564 Fe1 . N1 . 80.54(8) yes
N2 15_564 Fe1 . N1 . 99.04(8) yes
N1 15_564 Fe1 . N1 . 179.67(16) yes
N3 15_564 Fe1 . N2 . 161.26(6) yes
N2 15_564 Fe1 . N2 . 97.12(13) yes
N1 15_564 Fe1 . N2 . 99.04(8) yes
N1 . Fe1 . N2 . 80.73(8) yes
N3 15_564 Fe1 . N3 . 96.33(11) yes
N2 15_564 Fe1 . N3 . 161.26(6) yes
N1 15_564 Fe1 . N3 . 80.54(8) yes
N1 . Fe1 . N3 . 99.69(8) yes
N2 . Fe1 . N3 . 86.33(7) yes
Fe1 . N1 . C1 . 120.05(15) yes
Fe1 . N1 . C5 . 119.94(15) yes
C1 . N1 . C5 . 120.01(16) yes
Fe1 . N2 . C6 . 115.74(16) yes
Fe1 . N2 . C10 . 127.37(17) yes
C6 . N2 . C10 . 116.3(2) yes
Fe1 . N3 . C27 . 128.69(15) yes
Fe1 . N3 . C31 . 114.63(14) yes
C27 . N3 . C31 . 116.11(19) yes
C31 15_564 C1 . N1 . 112.20(19) yes
C31 15_564 C1 . C2 . 126.5(2) yes
N1 . C1 . C2 . 121.3(2) yes
C1 . C2 . C3 . 118.4(2) yes
C1 . C2 . H21 . 119.2 no
C3 . C2 . H21 . 122.5 no
C2 . C3 . C4 . 117.7(2) yes
C2 . C3 . H31 . 121.6 no
C4 . C3 . H31 . 120.7 no
C3 . C4 . C5 . 122.1(2) yes
C3 . C4 . H41 . 117.7 no
C5 . C4 . H41 . 120.2 no
C4 . C5 . N1 . 120.4(2) yes
C4 . C5 . C6 . 128.3(2) yes
N1 . C5 . C6 . 111.23(17) yes
C5 . C6 . N2 . 112.34(19) yes
C5 . C6 . C7 . 124.45(19) yes
N2 . C6 . C7 . 122.9(2) yes
C6 . C7 . C8 . 120.1(2) yes
C6 . C7 . H71 . 118.6 no
C8 . C7 . H71 . 121.3 no
C7 . C8 . C9 . 117.4(2) yes
C7 . C8 . C11 . 121.04(19) yes
C9 . C8 . C11 . 121.4(2) yes
C8 . C9 . C10 . 119.6(2) yes
C8 . C9 . H91 . 121.1 no
C10 . C9 . H91 . 119.3 no
C9 . C10 . N2 . 123.7(2) yes
C9 . C10 . H101 . 118.4 no
N2 . C10 . H101 . 117.9 no
C8 . C11 . C12 . 119.5(2) yes
C8 . C11 . C16 . 121.8(2) yes
C12 . C11 . C16 . 118.7(2) yes
C11 . C12 . C13 . 121.4(3) yes
C11 . C12 . H121 . 119.0 no
C13 . C12 . H121 . 119.6 no
C12 . C13 . C14 . 119.2(3) yes
C12 . C13 . H131 . 121.3 no
C14 . C13 . H131 . 119.5 no
C13 . C14 . C15 . 119.7(3) yes
C13 . C14 . H141 . 121.1 no
C15 . C14 . H141 . 119.1 no
C14 . C15 . C16 . 120.0(3) yes
C14 . C15 . H151 . 118.1 no
C16 . C15 . H151 . 121.9 no
C15 . C16 . C11 . 120.9(3) yes
C15 . C16 . C17 . 119.7(3) yes
C11 . C16 . C17 . 119.3(2) yes
C16 . C17 . C18 . 175.5(3) yes
C17 . C18 . C19 . 176.6(3) yes
C18 . C19 . C20 . 176.8(3) yes
C19 . C20 . C21 . 174.1(3) yes
C20 . C21 . C22 . 119.2(2) yes
C20 . C21 . C26 . 120.6(2) yes
C22 . C21 . C26 . 120.1(3) yes
C21 . C22 . C23 . 119.2(3) yes
C21 . C22 . H221 . 120.5 no
C23 . C22 . H221 . 120.4 no
C22 . C23 . C24 . 120.0(3) yes
C22 . C23 . H231 . 118.9 no
C24 . C23 . H231 . 121.1 no
C23 . C24 . C25 . 119.7(3) yes
C23 . C24 . H241 . 120.2 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 120.8(3) yes
C24 . C25 . H251 . 121.8 no
C26 . C25 . H251 . 117.3 no
C21 . C26 . C25 . 120.2(2) yes
C21 . C26 . C29 . 119.0(2) yes
C25 . C26 . C29 . 120.9(2) yes
N3 . C27 . C28 . 124.1(2) yes
N3 . C27 . H271 . 117.8 no
C28 . C27 . H271 . 118.1 no
C27 . C28 . C29 . 121.5(2) yes
C27 . C28 . H281 . 120.7 no
C29 . C28 . H281 . 117.8 no
C26 . C29 . C28 . 122.6(2) yes
C26 . C29 . C30 . 121.23(19) yes
C28 . C29 . C30 . 116.1(2) yes
C29 . C30 . C31 . 120.6(2) yes
C29 . C30 . H301 . 120.3 no
C31 . C30 . H301 . 118.9 no
C1 15_564 C31 . C30 . 125.8(2) yes
C1 15_564 C31 . N3 . 112.5(2) yes
C30 . C31 . N3 . 121.4(2) yes
F1 . P1 . F2 . 91.81(17) yes
F1 . P1 . F3 . 178.31(15) yes
F2 . P1 . F3 . 89.82(17) yes
F1 . P1 . F4 . 88.66(15) yes
F2 . P1 . F4 . 178.84(15) yes
F3 . P1 . F4 . 89.72(16) yes
F1 . P1 . F5 . 89.66(12) yes
F2 . P1 . F5 . 86.67(14) yes
F3 . P1 . F5 . 90.89(14) yes
F4 . P1 . F5 . 92.27(13) yes
F1 . P1 . F6 . 90.69(13) yes
F2 . P1 . F6 . 91.02(13) yes
F3 . P1 . F6 . 88.82(14) yes
F4 . P1 . F6 . 90.04(12) yes
F5 . P1 . F6 . 177.67(14) yes


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

data_brt235_3_123k
_database_code_depnum_ccdc_archive 'CCDC 1533848'
_audit_update_record             
;
2017-02-21 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;
_audit_creation_date             2016-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C62 H34 N6 Ru, 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C66 H44 F12 N6 O P2 Ru'
_chemical_formula_weight         1328.08
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5660 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   16.39200(10)
_cell_length_b                   16.39200(10)
_cell_length_c                   21.9038(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5885.50(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    231475
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      57.74
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.263
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0061
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            119994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         57.438
_diffrn_reflns_theta_min         2.929
_diffrn_ambient_temperature      123.0
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_voltage           70
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                5942
_reflns_number_total             6077
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 2627 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.018(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+3.2323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1B-C33B
 2.5 with sigma of 0.02
 O1A-C33A
 2.5 with sigma of 0.02
 O1B-C32B = O1A-C32A
 1.43 with sigma of 0.02
 C33B-C32B = C33A-C32A
 1.54 with sigma of 0.02
3. Others
 Fixed Sof: O1A(0.25) C32A(0.5) H32A(0.5) H32B(0.5) C33A(0.5) H33A(0.5)
 H33B(0.5) H33C(0.5) O1B(0.25) C32B(0.5) H32C(0.5) H32D(0.5) C33B(0.5)
 H33D(0.5) H33E(0.5) H33F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C32A(H32A,H32B), C32B(H32C,H32D)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C28(H28), C29(H29), C30(H30), C31(H31)
4.c Idealised Me refined as rotating group:
 C33A(H33A,H33B,H33C), C33B(H33D,H33E,H33F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.0000 0.5000 0.24457(2) 0.01722(12) Uani 1 2 d S T P . .
N1 N -0.09217(15) 0.52477(14) 0.30689(12) 0.0200(5) Uani 1 1 d . . . . .
N2 N -0.00274(14) 0.62117(15) 0.24244(11) 0.0231(5) Uani 1 1 d . . . . .
N3 N 0.09367(15) 0.52507(14) 0.18326(12) 0.0197(5) Uani 1 1 d . . . . .
C1 C -0.14057(19) 0.47109(18) 0.33501(15) 0.0247(6) Uani 1 1 d . . . . .
H1 H -0.1281 0.4147 0.3317 0.030 Uiso 1 1 calc R . . . .
C2 C -0.2083(2) 0.4941(2) 0.36876(14) 0.0279(6) Uani 1 1 d . . . . .
H2 H -0.2421 0.4538 0.3869 0.033 Uiso 1 1 calc R . . . .
C3 C -0.2264(2) 0.57658(19) 0.37592(14) 0.0243(6) Uani 1 1 d . . . . .
C4 C -0.17481(19) 0.63303(18) 0.34774(15) 0.0263(6) Uani 1 1 d . . . . .
H4 H -0.1841 0.6898 0.3528 0.032 Uiso 1 1 calc R . . . .
C5 C -0.1102(2) 0.6061(2) 0.31249(17) 0.0241(7) Uani 1 1 d . . . . .
C6 C -0.0585(2) 0.66147(18) 0.27628(17) 0.0288(7) Uani 1 1 d . . . . .
C7 C -0.0654(3) 0.7452(2) 0.2715(2) 0.0499(12) Uani 1 1 d . . . . .
H7 H -0.1056 0.7736 0.2944 0.060 Uiso 1 1 calc R . . . .
C8 C -0.0129(3) 0.7877(2) 0.2327(3) 0.0607(14) Uani 1 1 d . . . . .
H8 H -0.0165 0.8454 0.2295 0.073 Uiso 1 1 calc R . . . .
C9 C 0.0443(3) 0.7451(2) 0.1991(2) 0.0476(11) Uani 1 1 d . . . . .
H9 H 0.0802 0.7733 0.1724 0.057 Uiso 1 1 calc R . . . .
C10 C 0.0488(2) 0.66124(18) 0.20457(17) 0.0282(7) Uani 1 1 d . . . . .
C11 C 0.1075(2) 0.6066(2) 0.17475(18) 0.0245(7) Uani 1 1 d . . . . .
C12 C 0.17496(19) 0.63507(18) 0.14314(15) 0.0244(6) Uani 1 1 d . . . . .
H12 H 0.1814 0.6919 0.1360 0.029 Uiso 1 1 calc R . . . .
C13 C 0.23343(19) 0.58009(19) 0.12173(13) 0.0227(6) Uani 1 1 d . . . . .
C14 C 0.21863(19) 0.4970(2) 0.13143(12) 0.0251(6) Uani 1 1 d . . . . .
H14 H 0.2569 0.4575 0.1177 0.030 Uiso 1 1 calc R . . . .
C15 C 0.14836(19) 0.47257(18) 0.16096(14) 0.0228(6) Uani 1 1 d . . . . .
H15 H 0.1385 0.4158 0.1656 0.027 Uiso 1 1 calc R . . . .
C16 C 0.3092(2) 0.60898(19) 0.09179(14) 0.0264(7) Uani 1 1 d . . . . .
C17 C 0.3857(2) 0.5892(2) 0.11673(16) 0.0316(7) Uani 1 1 d . . . . .
C18 C 0.4566(3) 0.6147(3) 0.0862(2) 0.0528(12) Uani 1 1 d . . . . .
H18 H 0.5087 0.6021 0.1027 0.063 Uiso 1 1 calc R . . . .
C19 C 0.4508(3) 0.6581(4) 0.0324(2) 0.0682(16) Uani 1 1 d . . . . .
H19 H 0.4991 0.6733 0.0113 0.082 Uiso 1 1 calc R . . . .
C20 C 0.3759(3) 0.6797(3) 0.0088(2) 0.0604(14) Uani 1 1 d . . . . .
H20 H 0.3728 0.7116 -0.0273 0.072 Uiso 1 1 calc R . . . .
C21 C 0.3048(2) 0.6547(2) 0.03823(16) 0.0361(8) Uani 1 1 d . . . . .
H21 H 0.2531 0.6689 0.0217 0.043 Uiso 1 1 calc R . . . .
C22 C 0.3910(2) 0.5492(2) 0.17407(16) 0.0301(7) Uani 1 1 d . . . . .
C23 C 0.39251(19) 0.5184(2) 0.22437(16) 0.0297(7) Uani 1 1 d . . . . .
C24 C 0.3910(2) 0.4841(2) 0.28110(15) 0.0295(7) Uani 1 1 d . . . . .
C25 C 0.3872(2) 0.4550(2) 0.33153(15) 0.0294(7) Uani 1 1 d . . . . .
C26 C 0.3777(2) 0.4168(2) 0.38951(15) 0.0278(7) Uani 1 1 d . . . . .
C27 C 0.2991(2) 0.39697(19) 0.41097(15) 0.0273(7) Uani 1 1 d . . . . .
C28 C 0.2910(3) 0.3545(2) 0.46595(18) 0.0381(8) Uani 1 1 d . . . . .
H28 H 0.2382 0.3401 0.4801 0.046 Uiso 1 1 calc R . . . .
C29 C 0.3591(3) 0.3328(3) 0.5003(2) 0.0475(11) Uani 1 1 d . . . . .
H29 H 0.3529 0.3041 0.5376 0.057 Uiso 1 1 calc R . . . .
C30 C 0.4360(3) 0.3537(3) 0.4793(2) 0.0454(10) Uani 1 1 d . . . . .
H30 H 0.4826 0.3395 0.5028 0.055 Uiso 1 1 calc R . . . .
C31 C 0.4461(2) 0.3947(2) 0.42472(17) 0.0363(8) Uani 1 1 d . . . . .
H31 H 0.4993 0.4080 0.4109 0.044 Uiso 1 1 calc R . . . .
P1 P 0.24426(6) 0.22949(12) 0.65662(7) 0.0570(3) Uani 1 1 d . . . . .
F1 F 0.20263(18) 0.2928(2) 0.60974(18) 0.0614(9) Uani 1 1 d . . . . .
F2 F 0.31716(19) 0.2907(3) 0.6672(2) 0.1073(17) Uani 1 1 d . . . . .
F3 F 0.29463(18) 0.1922(2) 0.60125(16) 0.0579(8) Uani 1 1 d . . . . .
F4 F 0.17074(18) 0.1678(2) 0.6429(2) 0.0830(12) Uani 1 1 d . . . . .
F5 F 0.1932(2) 0.2672(4) 0.71078(18) 0.1076(16) Uani 1 1 d . . . . .
F6 F 0.2846(2) 0.1638(4) 0.70065(19) 0.132(2) Uani 1 1 d . . . . .
O1A O 0.0000 0.5000 0.4616(8) 0.103(5) Uiso 0.5 2 d DS T P A 1
C32A C 0.0449(19) 0.4337(14) 0.4902(16) 0.191(14) Uiso 0.5 1 d D . . A 1
H32A H 0.0434 0.4367 0.5353 0.230 Uiso 0.5 1 calc R . . A 1
H32B H 0.1021 0.4306 0.4759 0.230 Uiso 0.5 1 calc R . . A 1
C33A C -0.0104(15) 0.3605(10) 0.4638(9) 0.128(7) Uiso 0.5 1 d D . . A 1
H33A H -0.0009 0.3549 0.4198 0.193 Uiso 0.5 1 calc GR . . A 1
H33B H -0.0681 0.3726 0.4711 0.193 Uiso 0.5 1 calc GR . . A 1
H33C H 0.0042 0.3095 0.4844 0.193 Uiso 0.5 1 calc GR . . A 1
O1B O 0.0000 0.5000 0.5338(8) 0.103(5) Uiso 0.5 2 d DS T P B 2
C32B C -0.0658(13) 0.4498(16) 0.5066(14) 0.155(10) Uiso 0.5 1 d D . . B 2
H32C H -0.0659 0.3934 0.5227 0.186 Uiso 0.5 1 calc R . . B 2
H32D H -0.0628 0.4486 0.4615 0.186 Uiso 0.5 1 calc R . . B 2
C33B C -0.1440(11) 0.5025(16) 0.5310(10) 0.143(7) Uiso 0.5 1 d D . . B 2
H33D H -0.1903 0.4944 0.5033 0.214 Uiso 0.5 1 calc GR . . B 2
H33E H -0.1297 0.5605 0.5322 0.214 Uiso 0.5 1 calc GR . . B 2
H33F H -0.1589 0.4841 0.5721 0.214 Uiso 0.5 1 calc GR . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.076(2) 3_565 ?
Ru1 N1 2.076(2) . ?
Ru1 N2 1.987(3) . ?
Ru1 N2 1.987(2) 3_565 ?
Ru1 N3 2.081(2) . ?
Ru1 N3 2.081(2) 3_565 ?
N1 C1 1.335(4) . ?
N1 C5 1.371(4) . ?
N2 C6 1.349(4) . ?
N2 C10 1.354(4) . ?
N3 C11 1.369(4) . ?
N3 C15 1.335(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(5) . ?
C3 C4 1.397(4) . ?
C3 C27 1.483(4) 3_565 ?
C4 H4 0.9500 . ?
C4 C5 1.383(5) . ?
C5 C6 1.474(4) . ?
C6 C7 1.381(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(5) . ?
C10 C11 1.468(4) . ?
C11 C12 1.386(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(4) . ?
C13 C14 1.400(5) . ?
C13 C16 1.482(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.406(5) . ?
C16 C21 1.394(5) . ?
C17 C18 1.405(5) . ?
C17 C22 1.420(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.212(5) . ?
C23 C24 1.364(5) . ?
C24 C25 1.205(5) . ?
C25 C26 1.424(5) . ?
C26 C27 1.410(5) . ?
C26 C31 1.407(5) . ?
C27 C3 1.483(4) 3_565 ?
C27 C28 1.398(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(6) . ?
C31 H31 0.9500 . ?
P1 F1 1.612(4) . ?
P1 F2 1.577(4) . ?
P1 F3 1.589(4) . ?
P1 F4 1.602(4) . ?
P1 F5 1.578(4) . ?
P1 F6 1.590(4) . ?
O1A C32A 1.45(2) . ?
O1A C32A 1.45(2) 3_565 ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.61(2) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
O1B C32B 1.48(2) . ?
O1B C32B 1.48(2) 3_565 ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.64(2) . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N1 97.79(14) . 3_565 ?
N1 Ru1 N3 157.31(10) 3_565 3_565 ?
N1 Ru1 N3 85.75(11) 3_565 . ?
N1 Ru1 N3 85.75(11) . 3_565 ?
N1 Ru1 N3 157.31(10) . . ?
N2 Ru1 N1 103.14(10) 3_565 . ?
N2 Ru1 N1 78.67(9) 3_565 3_565 ?
N2 Ru1 N1 78.67(9) . . ?
N2 Ru1 N1 103.14(10) . 3_565 ?
N2 Ru1 N2 177.31(14) . 3_565 ?
N2 Ru1 N3 78.70(9) 3_565 3_565 ?
N2 Ru1 N3 99.53(10) 3_565 . ?
N2 Ru1 N3 99.53(10) . 3_565 ?
N2 Ru1 N3 78.70(9) . . ?
N3 Ru1 N3 99.62(14) . 3_565 ?
C1 N1 Ru1 127.4(2) . . ?
C1 N1 C5 118.1(3) . . ?
C5 N1 Ru1 113.9(2) . . ?
C6 N2 Ru1 119.5(2) . . ?
C6 N2 C10 121.4(3) . . ?
C10 N2 Ru1 119.0(2) . . ?
C11 N3 Ru1 113.8(2) . . ?
C15 N3 Ru1 127.2(2) . . ?
C15 N3 C11 117.9(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(3) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 117.7(3) . . ?
C2 C3 C27 120.9(3) . 3_565 ?
C4 C3 C27 121.4(3) . 3_565 ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 C6 115.3(3) . . ?
C4 C5 C6 123.0(3) . . ?
N2 C6 C5 112.6(3) . . ?
N2 C6 C7 120.0(3) . . ?
C7 C6 C5 127.3(3) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.5(3) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 120.2(3) . . ?
N2 C10 C11 112.7(3) . . ?
C9 C10 C11 127.1(3) . . ?
N3 C11 C10 115.3(3) . . ?
N3 C11 C12 121.9(3) . . ?
C12 C11 C10 122.7(3) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 117.3(3) . . ?
C12 C13 C16 121.2(3) . . ?
C14 C13 C16 121.6(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
N3 C15 C14 123.0(3) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C17 C16 C13 120.1(3) . . ?
C21 C16 C13 120.1(3) . . ?
C21 C16 C17 119.8(3) . . ?
C16 C17 C22 120.3(3) . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 C22 120.5(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.3(4) . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C17 176.2(4) . . ?
C22 C23 C24 177.8(3) . . ?
C25 C24 C23 177.8(3) . . ?
C24 C25 C26 175.6(4) . . ?
C27 C26 C25 119.9(3) . . ?
C31 C26 C25 121.0(3) . . ?
C31 C26 C27 119.0(3) . . ?
C26 C27 C3 119.7(3) . 3_565 ?
C28 C27 C3 121.0(3) . 3_565 ?
C28 C27 C26 119.3(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.2(4) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.1(4) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.3(4) . . ?
C30 C31 H31 119.8 . . ?
F2 P1 F1 90.2(2) . . ?
F2 P1 F3 87.84(19) . . ?
F2 P1 F4 177.6(3) . . ?
F2 P1 F5 92.4(3) . . ?
F2 P1 F6 91.6(3) . . ?
F3 P1 F1 88.9(2) . . ?
F3 P1 F4 90.3(2) . . ?
F3 P1 F6 89.2(2) . . ?
F4 P1 F1 88.23(17) . . ?
F5 P1 F1 90.1(2) . . ?
F5 P1 F3 179.0(2) . . ?
F5 P1 F4 89.4(2) . . ?
F5 P1 F6 91.7(2) . . ?
F6 P1 F1 177.4(3) . . ?
F6 P1 F4 89.9(3) . . ?
C32A O1A C32A 129(3) . 3_565 ?
O1A C32A H32A 112.4 . . ?
O1A C32A H32B 112.4 . . ?
O1A C32A C33A 96.7(15) . . ?
H32A C32A H32B 110.0 . . ?
C33A C32A H32A 112.4 . . ?
C33A C32A H32B 112.4 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32B O1B C32B 133(3) 3_565 . ?
O1B C32B H32C 112.1 . . ?
O1B C32B H32D 112.1 . . ?
O1B C32B C33B 98.4(14) . . ?
H32C C32B H32D 109.7 . . ?
C33B C32B H32C 112.1 . . ?
C33B C32B H32D 112.1 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C1 C2 -170.0(2) . . . . ?
Ru1 N1 C5 C4 174.1(3) . . . . ?
Ru1 N1 C5 C6 -3.3(4) . . . . ?
Ru1 N2 C6 C5 1.3(4) . . . . ?
Ru1 N2 C6 C7 -174.8(3) . . . . ?
Ru1 N2 C10 C9 175.5(3) . . . . ?
Ru1 N2 C10 C11 -6.7(4) . . . . ?
Ru1 N3 C11 C10 -6.5(4) . . . . ?
Ru1 N3 C11 C12 169.9(3) . . . . ?
Ru1 N3 C15 C14 -165.3(2) . . . . ?
N1 C1 C2 C3 -2.1(5) . . . . ?
N1 C5 C6 N2 1.4(5) . . . . ?
N1 C5 C6 C7 177.1(4) . . . . ?
N2 C6 C7 C8 -1.7(7) . . . . ?
N2 C10 C11 N3 8.5(5) . . . . ?
N2 C10 C11 C12 -167.8(3) . . . . ?
N3 C11 C12 C13 -3.4(5) . . . . ?
C1 N1 C5 C4 2.1(5) . . . . ?
C1 N1 C5 C6 -175.2(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C1 C2 C3 C27 179.0(3) . . . 3_565 ?
C2 C3 C4 C5 2.2(5) . . . . ?
C3 C4 C5 N1 -3.7(5) . . . . ?
C3 C4 C5 C6 173.5(3) . . . . ?
C3 C27 C28 C29 -177.1(4) 3_565 . . . ?
C4 C5 C6 N2 -175.9(3) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C5 N1 C1 C2 0.7(5) . . . . ?
C5 C6 C7 C8 -177.2(4) . . . . ?
C6 N2 C10 C9 -1.0(5) . . . . ?
C6 N2 C10 C11 176.7(3) . . . . ?
C6 C7 C8 C9 1.0(8) . . . . ?
C7 C8 C9 C10 -0.3(8) . . . . ?
C8 C9 C10 N2 0.3(7) . . . . ?
C8 C9 C10 C11 -177.1(4) . . . . ?
C9 C10 C11 N3 -173.9(4) . . . . ?
C9 C10 C11 C12 9.7(7) . . . . ?
C10 N2 C6 C5 177.9(3) . . . . ?
C10 N2 C6 C7 1.8(6) . . . . ?
C10 C11 C12 C13 172.8(3) . . . . ?
C11 N3 C15 C14 1.8(5) . . . . ?
C11 C12 C13 C14 2.6(5) . . . . ?
C11 C12 C13 C16 -175.5(3) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C12 C13 C16 C17 120.0(4) . . . . ?
C12 C13 C16 C21 -61.0(4) . . . . ?
C13 C14 C15 N3 -2.5(5) . . . . ?
C13 C16 C17 C18 177.6(4) . . . . ?
C13 C16 C17 C22 -6.8(5) . . . . ?
C13 C16 C21 C20 -177.9(4) . . . . ?
C14 C13 C16 C17 -57.9(4) . . . . ?
C14 C13 C16 C21 121.0(4) . . . . ?
C15 N3 C11 C10 -175.3(3) . . . . ?
C15 N3 C11 C12 1.2(5) . . . . ?
C16 C13 C14 C15 178.2(3) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C17 C16 C21 C20 1.1(6) . . . . ?
C17 C18 C19 C20 2.4(9) . . . . ?
C18 C19 C20 C21 -2.7(9) . . . . ?
C19 C20 C21 C16 1.0(8) . . . . ?
C21 C16 C17 C18 -1.4(6) . . . . ?
C21 C16 C17 C22 174.2(3) . . . . ?
C22 C17 C18 C19 -175.9(5) . . . . ?
C25 C26 C27 C3 -6.1(5) . . . 3_565 ?
C25 C26 C27 C28 175.6(3) . . . . ?
C25 C26 C31 C30 -176.4(4) . . . . ?
C26 C27 C28 C29 1.2(6) . . . . ?
C27 C3 C4 C5 -176.3(3) 3_565 . . . ?
C27 C26 C31 C30 0.4(5) . . . . ?
C27 C28 C29 C30 -0.2(7) . . . . ?
C28 C29 C30 C31 -0.7(7) . . . . ?
C29 C30 C31 C26 0.6(6) . . . . ?
C31 C26 C27 C3 177.0(3) . . . 3_565 ?
C31 C26 C27 C28 -1.2(5) . . . . ?
C32A O1A C32A C33A 117(2) 3_565 . . . ?
C32B O1B C32B C33B -115(2) 3_565 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
