# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_PIPE_Os_tripod_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2156981'
loop_
_audit_author_name
_audit_author_address
'Craig Rice'
;University of Huddersfield
United Kingdom
;
_audit_update_record             
;
2022-03-07 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H68 F12 N22 O2 Os P2'
_chemical_formula_weight         1825.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.866(3)
_cell_length_b                   12.902(3)
_cell_length_c                   12.921(3)
_cell_angle_alpha                95.897(10)
_cell_angle_beta                 94.850(9)
_cell_angle_gamma                92.366(14)
_cell_volume                     1958.2(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9623
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      30.41

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_max          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.760
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5819
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56525
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_max         30.595
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11883
_reflns_number_gt                11329
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+0.9582P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11883
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1032
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Os1 Os 0.500000 0.500000 0.500000 0.02157(5) Uani 1 2 d S . P . .
P1 P 0.13554(9) 0.71239(10) 0.01001(8) 0.0474(2) Uani 1 1 d . . . . .
F1 F 0.1353(9) 0.5885(6) -0.0088(12) 0.120(4) Uani 0.579(16) 1 d . . P A 1
F2 F 0.0848(6) 0.7193(11) -0.1036(5) 0.101(4) Uani 0.579(16) 1 d . . P A 1
F3 F 0.1403(7) 0.8320(6) 0.0363(11) 0.094(4) Uani 0.579(16) 1 d . . P A 1
F4 F 0.1902(10) 0.7056(12) 0.1258(6) 0.115(5) Uani 0.579(16) 1 d . . P A 1
F1' F 0.1734(12) 0.6401(19) 0.0902(19) 0.161(12) Uani 0.421(16) 1 d . . P A 2
F2' F 0.1304(11) 0.6355(16) -0.0933(14) 0.143(9) Uani 0.421(16) 1 d . . P A 2
F3' F 0.1040(8) 0.8072(14) -0.0612(15) 0.111(7) Uani 0.421(16) 1 d . . P A 2
F4' F 0.1436(16) 0.798(2) 0.1011(15) 0.178(11) Uani 0.421(16) 1 d . . P A 2
F5 F 0.2637(2) 0.7244(3) -0.0204(3) 0.0822(10) Uani 1 1 d . . . . .
F6 F 0.0096(3) 0.6967(3) 0.0353(4) 0.0993(13) Uani 1 1 d . . . . .
N1 N 0.24033(19) 0.4774(2) 0.26065(19) 0.0299(5) Uani 1 1 d . . . . .
N2 N 0.2771(2) 0.4724(2) 0.36133(18) 0.0277(5) Uani 1 1 d . . . . .
N3 N 0.38610(18) 0.50395(18) 0.37051(17) 0.0225(4) Uani 1 1 d . . . . .
N4 N 0.56791(19) 0.63618(19) 0.45738(18) 0.0249(4) Uani 1 1 d . . . . .
N5 N 0.6043(2) 0.7221(2) 0.51746(19) 0.0294(5) Uani 1 1 d . . . . .
N6 N 0.6407(2) 0.7874(2) 0.4514(2) 0.0334(5) Uani 1 1 d . . . . .
N7 N 0.59419(18) 0.42651(18) 0.39130(17) 0.0223(4) Uani 1 1 d . . . . .
N8 N 0.6442(2) 0.3371(2) 0.39805(19) 0.0287(5) Uani 1 1 d . . . . .
N9 N 0.6837(2) 0.3134(2) 0.30441(19) 0.0306(5) Uani 1 1 d . . . . .
N10 N 0.8342(5) 0.8722(5) 0.2482(5) 0.0901(16) Uani 1 1 d . . . . .
N11 N 0.3747(6) 0.8405(7) 0.4273(5) 0.109(3) Uani 1 1 d . . . . .
O1 O 0.6925(2) 0.71938(19) -0.09497(18) 0.0350(5) Uani 1 1 d . . . . .
C1 C 0.0338(3) 0.4801(4) 0.2855(2) 0.0431(9) Uani 1 1 d . . . . .
C2 C -0.0173(3) 0.4189(4) 0.3523(3) 0.0546(11) Uani 1 1 d . . . . .
H2 H 0.003173 0.348966 0.356409 0.065 Uiso 1 1 calc R U . . .
C3 C -0.0995(3) 0.4613(6) 0.4139(3) 0.0678(16) Uani 1 1 d . . . . .
H3 H -0.133596 0.419835 0.460511 0.081 Uiso 1 1 calc R U . . .
C4 C -0.1307(3) 0.5596(6) 0.4081(3) 0.0720(17) Uani 1 1 d . . . . .
H4 H -0.186004 0.587276 0.450773 0.086 Uiso 1 1 calc R U . . .
C5 C -0.0828(4) 0.6196(5) 0.3407(4) 0.0681(14) Uani 1 1 d . . . . .
H5 H -0.106326 0.688552 0.335646 0.082 Uiso 1 1 calc R U . . .
C6 C 0.0009(3) 0.5803(4) 0.2788(3) 0.0571(12) Uani 1 1 d . . . . .
H6 H 0.034548 0.622675 0.232699 0.069 Uiso 1 1 calc R U . . .
C7 C 0.3236(2) 0.5109(2) 0.2047(2) 0.0260(5) Uani 1 1 d . . . . .
H7 H 0.318149 0.519805 0.132409 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4183(2) 0.5293(2) 0.2755(2) 0.0219(5) Uani 1 1 d . . . . .
C9 C 0.5438(2) 0.5581(2) 0.26852(19) 0.0211(5) Uani 1 1 d . . . . .
C10 C 0.5808(2) 0.6468(2) 0.3546(2) 0.0228(5) Uani 1 1 d . . . . .
C11 C 0.6281(3) 0.7441(2) 0.3508(2) 0.0296(6) Uani 1 1 d . . . . .
H11 H 0.647797 0.774956 0.290686 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6833(4) 0.8948(3) 0.4912(3) 0.0449(8) Uani 1 1 d . . . . .
H12A H 0.623328 0.930681 0.527587 0.054 Uiso 1 1 calc R U . . .
H12B H 0.699325 0.933392 0.431323 0.054 Uiso 1 1 calc R U . . .
C13 C 0.7882(4) 0.8982(3) 0.5647(4) 0.0571(12) Uani 1 1 d . . . . .
C14 C 0.8931(6) 0.8863(6) 0.5263(6) 0.092(2) Uani 1 1 d . . . . .
H14 H 0.899439 0.876781 0.453210 0.110 Uiso 1 1 calc R U . . .
C15 C 0.9900(6) 0.8886(6) 0.5974(6) 0.095(2) Uani 1 1 d . . . . .
H15 H 1.061996 0.880666 0.571384 0.114 Uiso 1 1 calc R U . . .
C16 C 0.9831(6) 0.9018(5) 0.7027(6) 0.092(2) Uani 1 1 d . . . . .
H16 H 1.049456 0.901139 0.749183 0.110 Uiso 1 1 calc R U . . .
C17 C 0.8788(7) 0.9162(9) 0.7419(6) 0.121(3) Uani 1 1 d . . . . .
H17 H 0.871692 0.923435 0.814932 0.145 Uiso 1 1 calc R U . . .
C18 C 0.7828(5) 0.9198(7) 0.6685(5) 0.096(2) Uani 1 1 d . . . . .
H18 H 0.712520 0.937971 0.693595 0.115 Uiso 1 1 calc R U . . .
C19 C 0.6032(2) 0.4599(2) 0.2950(2) 0.0228(5) Uani 1 1 d . . . . .
C20 C 0.6612(2) 0.3863(2) 0.2384(2) 0.0267(5) Uani 1 1 d . . . . .
H20 H 0.680956 0.386836 0.168714 0.032 Uiso 1 1 calc R U . . .
C21 C 0.7423(3) 0.2153(3) 0.2847(3) 0.0438(8) Uani 1 1 d . . . . .
H21A H 0.784314 0.199965 0.350449 0.053 Uiso 1 1 calc R U . . .
H21B H 0.798123 0.224640 0.233203 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6621(4) 0.1241(3) 0.2443(3) 0.0489(10) Uani 1 1 d . . . . .
C23 C 0.5893(4) 0.0832(4) 0.3082(4) 0.0598(11) Uani 1 1 d . . . . .
H23 H 0.587413 0.114913 0.377649 0.072 Uiso 1 1 calc R U . . .
C24 C 0.5182(6) -0.0041(4) 0.2730(5) 0.0790(16) Uani 1 1 d . . . . .
H24 H 0.468431 -0.031010 0.318760 0.095 Uiso 1 1 calc R U . . .
C25 C 0.5188(7) -0.0514(5) 0.1742(6) 0.094(2) Uani 1 1 d . . . . .
H25 H 0.471654 -0.112222 0.151660 0.113 Uiso 1 1 calc R U . . .
C26 C 0.5878(8) -0.0109(6) 0.1075(6) 0.106(3) Uani 1 1 d . . . . .
H26 H 0.587246 -0.042372 0.037623 0.127 Uiso 1 1 calc R U . . .
C27 C 0.6593(6) 0.0771(4) 0.1420(4) 0.0741(15) Uani 1 1 d . . . . .
H27 H 0.706663 0.105160 0.095014 0.089 Uiso 1 1 calc R U . . .
C28 C 0.5752(2) 0.5946(2) 0.1648(2) 0.0234(5) Uani 1 1 d . . . . .
C29 C 0.6888(2) 0.5908(2) 0.1411(2) 0.0274(5) Uani 1 1 d . . . . .
H29 H 0.741672 0.558862 0.185520 0.033 Uiso 1 1 calc R U . . .
C30 C 0.7250(2) 0.6326(3) 0.0546(2) 0.0302(6) Uani 1 1 d . . . . .
H30 H 0.801811 0.628604 0.039643 0.036 Uiso 1 1 calc R U . . .
C31 C 0.6482(2) 0.6809(2) -0.0109(2) 0.0273(5) Uani 1 1 d . . . . .
C32 C 0.5357(2) 0.6875(2) 0.0118(2) 0.0284(5) Uani 1 1 d . . . . .
H32 H 0.483382 0.720358 -0.032368 0.034 Uiso 1 1 calc R U . . .
C33 C 0.5003(2) 0.6456(2) 0.1000(2) 0.0271(5) Uani 1 1 d . . . . .
H33 H 0.424037 0.651719 0.116129 0.033 Uiso 1 1 calc R U . . .
C34 C 0.6156(3) 0.7602(3) -0.1708(3) 0.0421(8) Uani 1 1 d . . . . .
H34A H 0.550673 0.710505 -0.190130 0.063 Uiso 1 1 calc R U . . .
H34B H 0.654548 0.770991 -0.233055 0.063 Uiso 1 1 calc R U . . .
H34C H 0.589188 0.826777 -0.140984 0.063 Uiso 1 1 calc R U . . .
C35 C 0.8761(5) 0.9069(4) 0.0604(5) 0.0703(14) Uani 1 1 d . . . . .
H35A H 0.957131 0.900977 0.053075 0.105 Uiso 1 1 calc R U . . .
H35B H 0.854356 0.977330 0.047913 0.105 Uiso 1 1 calc R U . . .
H35C H 0.832646 0.855676 0.009502 0.105 Uiso 1 1 calc R U . . .
C36 C 0.8525(5) 0.8873(4) 0.1651(5) 0.0652(12) Uani 1 1 d . . . . .
C37 C 0.1985(16) 0.7655(14) 0.3702(10) 0.223(9) Uani 1 1 d . . . . .
C38 C 0.2951(10) 0.8128(8) 0.3934(10) 0.126(4) Uani 1 1 d . . . . .
C39 C 0.1236(2) 0.4370(3) 0.2197(3) 0.0410(8) Uani 1 1 d . . . . .
H39A H 0.119603 0.359984 0.216903 0.049 Uiso 1 1 calc R U . . .
H39B H 0.107904 0.455433 0.147522 0.049 Uiso 1 1 calc R U . . .


_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
Os1 N4 2.048(3) 2_666 ?
Os1 N4 2.048(3) . ?
Os1 N7 2.049(2) 2_666 ?
Os1 N7 2.049(2) . ?
Os1 N3 2.066(2) 2_666 ?
Os1 N3 2.066(2) . ?
P1 F1' 1.516(9) . ?
P1 F4' 1.521(13) . ?
P1 F3 1.543(7) . ?
P1 F2 1.551(5) . ?
P1 F6 1.566(3) . ?
P1 F2' 1.574(10) . ?
P1 F4 1.592(8) . ?
P1 F1 1.592(7) . ?
P1 F5 1.608(3) . ?
P1 F3' 1.642(8) . ?
N1 N2 1.346(3) . ?
N1 C7 1.355(4) . ?
N1 C39 1.494(4) . ?
N2 N3 1.331(3) . ?
N3 C8 1.383(3) . ?
N4 N5 1.321(3) . ?
N4 C10 1.369(4) . ?
N5 N6 1.344(4) . ?
N6 C11 1.355(4) . ?
N6 C12 1.480(4) . ?
N7 N8 1.327(3) . ?
N7 C19 1.369(4) . ?
N8 N9 1.345(3) . ?
N9 C20 1.353(4) . ?
N9 C21 1.479(4) . ?
N10 C36 1.148(7) . ?
N11 C38 1.041(13) . ?
O1 C31 1.374(4) . ?
O1 C34 1.437(4) . ?
C1 C6 1.375(7) . ?
C1 C2 1.388(6) . ?
C1 C39 1.507(5) . ?
C2 C3 1.403(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.343(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.384(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.532(3) . ?
C9 C19 1.530(4) . ?
C9 C10 1.535(4) . ?
C9 C28 1.536(4) . ?
C10 C11 1.361(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.497(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.349(8) . ?
C13 C14 1.387(9) . ?
C14 C15 1.407(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.364(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.424(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.380(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.504(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.370(7) . ?
C22 C27 1.393(6) . ?
C23 C24 1.393(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.358(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.365(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.400(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.400(4) . ?
C28 C29 1.409(4) . ?
C29 C30 1.382(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(4) . ?
C32 C33 1.398(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.449(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 C38 1.274(16) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?

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
N4 Os1 N4 180.0 2_666 . ?
N4 Os1 N7 85.81(9) 2_666 2_666 ?
N4 Os1 N7 94.19(9) . 2_666 ?
N4 Os1 N7 94.19(9) 2_666 . ?
N4 Os1 N7 85.81(9) . . ?
N7 Os1 N7 180.00(15) 2_666 . ?
N4 Os1 N3 84.93(9) 2_666 2_666 ?
N4 Os1 N3 95.07(9) . 2_666 ?
N7 Os1 N3 82.16(9) 2_666 2_666 ?
N7 Os1 N3 97.84(9) . 2_666 ?
N4 Os1 N3 95.07(9) 2_666 . ?
N4 Os1 N3 84.93(9) . . ?
N7 Os1 N3 97.84(9) 2_666 . ?
N7 Os1 N3 82.16(9) . . ?
N3 Os1 N3 180.00(9) 2_666 . ?
F1' P1 F4' 86.0(13) . . ?
F3 P1 F2 92.5(6) . . ?
F1' P1 F6 90.6(5) . . ?
F4' P1 F6 84.7(9) . . ?
F3 P1 F6 94.6(3) . . ?
F2 P1 F6 85.3(3) . . ?
F1' P1 F2' 100.5(13) . . ?
F4' P1 F2' 172.6(14) . . ?
F6 P1 F2' 98.6(5) . . ?
F3 P1 F4 87.5(6) . . ?
F2 P1 F4 178.8(5) . . ?
F6 P1 F4 95.9(5) . . ?
F3 P1 F1 175.8(7) . . ?
F2 P1 F1 91.7(6) . . ?
F6 P1 F1 86.1(4) . . ?
F4 P1 F1 88.3(6) . . ?
F1' P1 F5 89.7(5) . . ?
F4' P1 F5 97.9(9) . . ?
F3 P1 F5 87.5(3) . . ?
F2 P1 F5 93.0(3) . . ?
F6 P1 F5 177.4(2) . . ?
F2' P1 F5 78.8(5) . . ?
F4 P1 F5 85.8(5) . . ?
F1 P1 F5 91.9(4) . . ?
F1' P1 F3' 169.9(13) . . ?
F4' P1 F3' 84.5(11) . . ?
F6 P1 F3' 91.9(3) . . ?
F2' P1 F3' 88.8(10) . . ?
F5 P1 F3' 88.3(3) . . ?
N2 N1 C7 112.1(2) . . ?
N2 N1 C39 120.3(3) . . ?
C7 N1 C39 127.1(2) . . ?
N3 N2 N1 105.8(2) . . ?
N2 N3 C8 110.2(2) . . ?
N2 N3 Os1 126.58(18) . . ?
C8 N3 Os1 122.82(17) . . ?
N5 N4 C10 110.9(2) . . ?
N5 N4 Os1 128.6(2) . . ?
C10 N4 Os1 120.52(18) . . ?
N4 N5 N6 104.9(2) . . ?
N5 N6 C11 112.3(2) . . ?
N5 N6 C12 120.1(3) . . ?
C11 N6 C12 127.5(3) . . ?
N8 N7 C19 110.5(2) . . ?
N8 N7 Os1 126.45(18) . . ?
C19 N7 Os1 122.67(17) . . ?
N7 N8 N9 105.3(2) . . ?
N8 N9 C20 112.4(2) . . ?
N8 N9 C21 119.2(3) . . ?
C20 N9 C21 128.4(3) . . ?
C31 O1 C34 117.8(3) . . ?
C6 C1 C2 119.4(4) . . ?
C6 C1 C39 120.1(4) . . ?
C2 C1 C39 120.5(4) . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.5(5) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N1 C7 C8 105.2(2) . . ?
N1 C7 H7 127.4 . . ?
C8 C7 H7 127.4 . . ?
N3 C8 C7 106.7(2) . . ?
N3 C8 C9 117.6(2) . . ?
C7 C8 C9 135.3(2) . . ?
C19 C9 C8 103.7(2) . . ?
C19 C9 C10 108.5(2) . . ?
C8 C9 C10 108.2(2) . . ?
C19 C9 C28 112.7(2) . . ?
C8 C9 C28 116.3(2) . . ?
C10 C9 C28 107.2(2) . . ?
C11 C10 N4 107.1(2) . . ?
C11 C10 C9 131.7(3) . . ?
N4 C10 C9 121.2(2) . . ?
N6 C11 C10 104.9(3) . . ?
N6 C11 H11 127.6 . . ?
C10 C11 H11 127.6 . . ?
N6 C12 C13 113.2(3) . . ?
N6 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N6 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C18 C13 C14 119.1(5) . . ?
C18 C13 C12 120.5(5) . . ?
C14 C13 C12 120.3(5) . . ?
C13 C14 C15 118.9(7) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 121.6(7) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 117.5(7) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C13 C18 C17 122.4(7) . . ?
C13 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
N7 C19 C20 107.1(2) . . ?
N7 C19 C9 118.8(2) . . ?
C20 C19 C9 133.8(2) . . ?
N9 C20 C19 104.6(2) . . ?
N9 C20 H20 127.7 . . ?
C19 C20 H20 127.7 . . ?
N9 C21 C22 112.6(3) . . ?
N9 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N9 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C27 117.4(5) . . ?
C23 C22 C21 120.6(4) . . ?
C27 C22 C21 122.0(5) . . ?
C22 C23 C24 121.1(5) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 121.0(7) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.5(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 119.9(6) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 121.0(6) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C33 C28 C29 118.0(3) . . ?
C33 C28 C9 122.8(2) . . ?
C29 C28 C9 118.6(2) . . ?
C30 C29 C28 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
O1 C31 C32 124.8(3) . . ?
O1 C31 C30 115.3(3) . . ?
C32 C31 C30 119.9(3) . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C28 121.1(3) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
O1 C34 H34A 109.5 . . ?
O1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N10 C36 C35 179.6(7) . . ?
N11 C38 C37 166.1(15) . . ?
N1 C39 C1 112.8(3) . . ?
N1 C39 H39A 109.0 . . ?
C1 C39 H39A 109.0 . . ?
N1 C39 H39B 109.0 . . ?
C1 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?

_refine_diff_density_max         1.484
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.114


# start Validation Reply Form
_vrf_PLAT315_mo_PIPE_Os_tripod_0m_a 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C37 Check 
RESPONSE: Carbon belonges to a disordered MeCN molecule and hydrogen
atoms havent been added.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_mo_PIPE_Trip_Ru_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2178375'
loop_
_audit_author_name
_audit_author_address
'Craig Rice'
;University of Huddersfield
United Kingdom
;
_audit_update_record             
;
2022-06-10 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C118 H102 B2 Br0 F0 Fe N18 O2 P0 Ru0'
_chemical_formula_weight         1881.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   21.3382(7)
_cell_length_b                   17.6313(5)
_cell_length_c                   25.4672(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9581.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9503
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      30.34

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             3952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.223
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71215
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.192
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13426
_reflns_number_gt                9608
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+6.2237P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13426
_refine_ls_number_parameters     638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Fe1 Fe 0.500000 0.500000 0.500000 0.01617(9) Uani 1 2 d S . P . .
N1 N 0.49664(7) 0.59442(9) 0.53864(6) 0.0175(3) Uani 1 1 d . . . . .
N2 N 0.51559(8) 0.66181(9) 0.52338(6) 0.0199(3) Uani 1 1 d . . . . .
N3 N 0.50060(8) 0.70896(9) 0.56267(6) 0.0216(3) Uani 1 1 d . . . . .
N4 N 0.52433(8) 0.45332(9) 0.56596(6) 0.0178(3) Uani 1 1 d . . . . .
N5 N 0.56549(8) 0.39822(9) 0.57041(6) 0.0196(3) Uani 1 1 d . . . . .
N6 N 0.56221(8) 0.37560(9) 0.62024(6) 0.0211(3) Uani 1 1 d . . . . .
N7 N 0.41326(8) 0.48300(9) 0.52303(6) 0.0190(3) Uani 1 1 d . . . . .
N8 N 0.36660(8) 0.45443(10) 0.49553(6) 0.0237(4) Uani 1 1 d . . . . .
N9 N 0.31909(8) 0.44614(10) 0.52957(7) 0.0262(4) Uani 1 1 d . . . . .
O1 O 0.33326(8) 0.61111(11) 0.80722(6) 0.0429(4) Uani 1 1 d . . . . .
B1 B 0.65236(11) 0.42930(13) 0.80106(9) 0.0211(4) Uani 1 1 d . . . . .
C1 C 0.44349(9) 0.52629(10) 0.61221(7) 0.0174(4) Uani 1 1 d . . . . .
C2 C 0.41409(9) 0.54780(11) 0.66514(7) 0.0196(4) Uani 1 1 d . . . . .
C3 C 0.35750(10) 0.58749(11) 0.66545(8) 0.0239(4) Uani 1 1 d . . . . .
H3 H 0.337835 0.599175 0.632982 0.029 Uiso 1 1 calc R U . . .
C4 C 0.32917(10) 0.61035(12) 0.71185(8) 0.0277(5) Uani 1 1 d . . . . .
H4 H 0.290732 0.637519 0.711112 0.033 Uiso 1 1 calc R U . . .
C5 C 0.35772(11) 0.59300(12) 0.75951(8) 0.0281(5) Uani 1 1 d . . . . .
C6 C 0.41500(11) 0.55665(12) 0.75984(8) 0.0276(5) Uani 1 1 d . . . . .
H6 H 0.435201 0.546350 0.792303 0.033 Uiso 1 1 calc R U . . .
C7 C 0.44334(10) 0.53501(11) 0.71311(8) 0.0239(4) Uani 1 1 d . . . . .
H7 H 0.483253 0.511158 0.713931 0.029 Uiso 1 1 calc R U . . .
C8 C 0.27521(12) 0.65122(17) 0.80777(11) 0.0494(7) Uani 1 1 d . . . . .
H8A H 0.280315 0.699935 0.789751 0.074 Uiso 1 1 calc R U . . .
H8B H 0.262300 0.660158 0.844180 0.074 Uiso 1 1 calc R U . . .
H8C H 0.243135 0.621106 0.789775 0.074 Uiso 1 1 calc R U . . .
C9 C 0.47024(9) 0.59790(10) 0.58729(7) 0.0175(4) Uani 1 1 d . . . . .
C10 C 0.47252(9) 0.67211(11) 0.60304(7) 0.0205(4) Uani 1 1 d . . . . .
H10 H 0.457738 0.693082 0.635087 0.025 Uiso 1 1 calc R U . . .
C11 C 0.51370(10) 0.78988(11) 0.55654(8) 0.0259(4) Uani 1 1 d . . . . .
H11A H 0.475944 0.818832 0.566954 0.031 Uiso 1 1 calc R U . . .
H11B H 0.521645 0.800406 0.518938 0.031 Uiso 1 1 calc R U . . .
C12 C 0.56867(10) 0.81836(11) 0.58803(8) 0.0224(4) Uani 1 1 d . . . . .
C13 C 0.60623(10) 0.77223(12) 0.61833(8) 0.0284(5) Uani 1 1 d . . . . .
H13 H 0.598724 0.719140 0.619235 0.034 Uiso 1 1 calc R U . . .
C14 C 0.65500(12) 0.80291(15) 0.64754(10) 0.0388(6) Uani 1 1 d . . . . .
H14 H 0.680437 0.770835 0.668616 0.047 Uiso 1 1 calc R U . . .
C15 C 0.66658(12) 0.87981(16) 0.64603(10) 0.0436(6) Uani 1 1 d . . . . .
H15 H 0.700095 0.900610 0.665915 0.052 Uiso 1 1 calc R U . . .
C16 C 0.62959(13) 0.92649(14) 0.61571(10) 0.0411(6) Uani 1 1 d . . . . .
H16 H 0.637641 0.979458 0.614623 0.049 Uiso 1 1 calc R U . . .
C17 C 0.58077(11) 0.89623(12) 0.58688(9) 0.0303(5) Uani 1 1 d . . . . .
H17 H 0.555238 0.928618 0.566117 0.036 Uiso 1 1 calc R U . . .
C18 C 0.49523(9) 0.46664(10) 0.61304(7) 0.0182(4) Uani 1 1 d . . . . .
C19 C 0.51949(9) 0.41556(10) 0.64803(7) 0.0207(4) Uani 1 1 d . . . . .
H19 H 0.508679 0.409502 0.683968 0.025 Uiso 1 1 calc R U . . .
C20 C 0.60107(11) 0.31159(11) 0.63712(8) 0.0259(4) Uani 1 1 d . . . . .
H20A H 0.602733 0.310302 0.675955 0.031 Uiso 1 1 calc R U . . .
H20B H 0.644323 0.318680 0.623928 0.031 Uiso 1 1 calc R U . . .
C21 C 0.57568(10) 0.23747(11) 0.61715(8) 0.0252(4) Uani 1 1 d . . . . .
C22 C 0.51578(12) 0.21461(14) 0.62886(10) 0.0371(6) Uani 1 1 d . . . . .
H22 H 0.489769 0.246223 0.649784 0.045 Uiso 1 1 calc R U . . .
C23 C 0.49275(13) 0.14600(15) 0.61056(11) 0.0456(6) Uani 1 1 d . . . . .
H23 H 0.451258 0.130543 0.618826 0.055 Uiso 1 1 calc R U . . .
C24 C 0.53072(14) 0.10057(14) 0.58027(11) 0.0459(7) Uani 1 1 d . . . . .
H24 H 0.515228 0.053693 0.567247 0.055 Uiso 1 1 calc R U . . .
C25 C 0.59079(14) 0.12258(15) 0.56880(11) 0.0476(7) Uani 1 1 d . . . . .
H25 H 0.617001 0.090695 0.548259 0.057 Uiso 1 1 calc R U . . .
C26 C 0.61319(12) 0.19121(13) 0.58712(10) 0.0357(5) Uani 1 1 d . . . . .
H26 H 0.654740 0.206506 0.578929 0.043 Uiso 1 1 calc R U . . .
C27 C 0.39518(9) 0.49395(10) 0.57397(7) 0.0189(4) Uani 1 1 d . . . . .
C28 C 0.33487(10) 0.46915(11) 0.57841(8) 0.0242(4) Uani 1 1 d . . . . .
H28 H 0.309536 0.468261 0.609085 0.029 Uiso 1 1 calc R U . . .
C29 C 0.25736(10) 0.42151(13) 0.51079(10) 0.0343(5) Uani 1 1 d . . . . .
H29A H 0.250739 0.442699 0.475218 0.041 Uiso 1 1 calc R U . . .
H29B H 0.224991 0.443613 0.534054 0.041 Uiso 1 1 calc R U . . .
C30 C 0.24724(10) 0.33661(13) 0.50831(8) 0.0278(5) Uani 1 1 d . . . . .
C31 C 0.19325(12) 0.30613(15) 0.53006(10) 0.0415(6) Uani 1 1 d . . . . .
H31 H 0.165322 0.337956 0.548989 0.050 Uiso 1 1 calc R U . . .
C32 C 0.17957(13) 0.22936(16) 0.52445(12) 0.0498(7) Uani 1 1 d . . . . .
H32 H 0.142468 0.209085 0.539541 0.060 Uiso 1 1 calc R U . . .
C33 C 0.21916(13) 0.18343(14) 0.49745(10) 0.0415(6) Uani 1 1 d . . . . .
H33 H 0.209215 0.131350 0.492772 0.050 Uiso 1 1 calc R U . . .
C34 C 0.27356(13) 0.21242(14) 0.47692(10) 0.0434(6) Uani 1 1 d . . . . .
H34 H 0.301845 0.179993 0.458867 0.052 Uiso 1 1 calc R U . . .
C35 C 0.28745(12) 0.28877(14) 0.48241(10) 0.0408(6) Uani 1 1 d . . . . .
H35 H 0.325270 0.308240 0.468071 0.049 Uiso 1 1 calc R U . . .
C36 C 0.65120(9) 0.48263(11) 0.74796(8) 0.0213(4) Uani 1 1 d . . . . .
C37 C 0.61875(10) 0.55172(12) 0.74471(8) 0.0255(4) Uani 1 1 d . . . . .
H37 H 0.602328 0.573356 0.775978 0.031 Uiso 1 1 calc R U . . .
C38 C 0.60971(11) 0.58970(12) 0.69747(8) 0.0288(5) Uani 1 1 d . . . . .
H38 H 0.586538 0.635695 0.696885 0.035 Uiso 1 1 calc R U . . .
C39 C 0.63431(11) 0.56086(12) 0.65120(8) 0.0295(5) Uani 1 1 d . . . . .
H39 H 0.627977 0.586435 0.618804 0.035 Uiso 1 1 calc R U . . .
C40 C 0.66813(11) 0.49435(12) 0.65317(8) 0.0278(4) Uani 1 1 d . . . . .
H40 H 0.686329 0.474545 0.622009 0.033 Uiso 1 1 calc R U . . .
C41 C 0.67580(10) 0.45604(11) 0.70041(8) 0.0239(4) Uani 1 1 d . . . . .
H41 H 0.698715 0.409841 0.700459 0.029 Uiso 1 1 calc R U . . .
C42 C 0.59161(10) 0.37345(11) 0.79201(7) 0.0215(4) Uani 1 1 d . . . . .
C43 C 0.59450(11) 0.29730(12) 0.77594(8) 0.0276(5) Uani 1 1 d . . . . .
H43 H 0.634335 0.273563 0.773176 0.033 Uiso 1 1 calc R U . . .
C44 C 0.54113(12) 0.25540(12) 0.76393(9) 0.0325(5) Uani 1 1 d . . . . .
H44 H 0.545288 0.204156 0.752935 0.039 Uiso 1 1 calc R U . . .
C45 C 0.48269(11) 0.28704(13) 0.76774(8) 0.0314(5) Uani 1 1 d . . . . .
H45 H 0.446398 0.258287 0.759332 0.038 Uiso 1 1 calc R U . . .
C46 C 0.47740(11) 0.36222(13) 0.78417(8) 0.0284(5) Uani 1 1 d . . . . .
H46 H 0.437292 0.385147 0.787345 0.034 Uiso 1 1 calc R U . . .
C47 C 0.53076(10) 0.40310(12) 0.79580(8) 0.0240(4) Uani 1 1 d . . . . .
H47 H 0.526029 0.454174 0.806991 0.029 Uiso 1 1 calc R U . . .
C48 C 0.64460(10) 0.47861(11) 0.85514(8) 0.0227(4) Uani 1 1 d . . . . .
C49 C 0.68198(11) 0.54245(12) 0.86461(8) 0.0293(5) Uani 1 1 d . . . . .
H49 H 0.709143 0.559538 0.837525 0.035 Uiso 1 1 calc R U . . .
C50 C 0.68111(12) 0.58189(13) 0.91180(9) 0.0361(5) Uani 1 1 d . . . . .
H50 H 0.707658 0.624602 0.916531 0.043 Uiso 1 1 calc R U . . .
C51 C 0.64155(12) 0.55906(14) 0.95207(9) 0.0365(6) Uani 1 1 d . . . . .
H51 H 0.640311 0.586154 0.984296 0.044 Uiso 1 1 calc R U . . .
C52 C 0.60428(11) 0.49662(14) 0.94444(8) 0.0330(5) Uani 1 1 d . . . . .
H52 H 0.577277 0.479882 0.971741 0.040 Uiso 1 1 calc R U . . .
C53 C 0.60579(10) 0.45774(12) 0.89704(8) 0.0267(4) Uani 1 1 d . . . . .
H53 H 0.579221 0.414939 0.892845 0.032 Uiso 1 1 calc R U . . .
C54 C 0.71804(10) 0.38277(12) 0.80832(8) 0.0247(4) Uani 1 1 d . . . . .
C55 C 0.72140(12) 0.31824(14) 0.84032(10) 0.0403(6) Uani 1 1 d . . . . .
H55 H 0.683829 0.299526 0.855583 0.048 Uiso 1 1 calc R U . . .
C56 C 0.77684(13) 0.28053(16) 0.85073(12) 0.0526(8) Uani 1 1 d . . . . .
H56 H 0.776701 0.237007 0.872715 0.063 Uiso 1 1 calc R U . . .
C57 C 0.83205(13) 0.30579(16) 0.82939(11) 0.0483(7) Uani 1 1 d . . . . .
H57 H 0.870085 0.279338 0.835753 0.058 Uiso 1 1 calc R U . . .
C58 C 0.83158(11) 0.36978(15) 0.79873(10) 0.0384(6) Uani 1 1 d . . . . .
H58 H 0.869719 0.388578 0.784552 0.046 Uiso 1 1 calc R U . . .
C59 C 0.77572(10) 0.40723(13) 0.78830(8) 0.0274(4) Uani 1 1 d . . . . .
H59 H 0.776664 0.451177 0.766725 0.033 Uiso 1 1 calc R U . . .


_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
Fe1 N1 1.9351(15) 5_666 ?
Fe1 N1 1.9351(15) . ?
Fe1 N4 1.9413(15) 5_666 ?
Fe1 N4 1.9413(15) . ?
Fe1 N7 1.9646(16) . ?
Fe1 N7 1.9647(16) 5_666 ?
N1 N2 1.314(2) . ?
N1 C9 1.362(2) . ?
N2 N3 1.340(2) . ?
N3 C10 1.356(2) . ?
N3 C11 1.462(2) . ?
N4 N5 1.315(2) . ?
N4 C18 1.370(2) . ?
N5 N6 1.332(2) . ?
N6 C19 1.352(2) . ?
N6 C20 1.465(2) . ?
N7 N8 1.317(2) . ?
N7 C27 1.367(2) . ?
N8 N9 1.342(2) . ?
N9 C28 1.351(3) . ?
N9 C29 1.467(3) . ?
O1 C5 1.360(2) . ?
O1 C8 1.426(3) . ?
B1 C54 1.634(3) . ?
B1 C48 1.637(3) . ?
B1 C42 1.644(3) . ?
B1 C36 1.647(3) . ?
C1 C9 1.524(3) . ?
C1 C18 1.525(3) . ?
C1 C27 1.528(3) . ?
C1 C2 1.534(2) . ?
C2 C7 1.391(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(3) . ?
C6 C7 1.388(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.369(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.507(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.378(3) . ?
C12 C17 1.397(3) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.369(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.503(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.373(3) . ?
C21 C26 1.375(3) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.364(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.514(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.372(3) . ?
C30 C31 1.387(3) . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.357(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.401(3) . ?
C36 C37 1.404(3) . ?
C37 C38 1.390(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.403(3) . ?
C42 C43 1.405(3) . ?
C43 C44 1.392(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.370(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.400(3) . ?
C48 C49 1.400(3) . ?
C49 C50 1.389(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.388(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.372(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C59 1.400(3) . ?
C54 C55 1.401(3) . ?
C55 C56 1.383(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.371(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.372(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.388(3) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?

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 Fe1 N1 180.0 5_666 . ?
N1 Fe1 N4 86.25(6) 5_666 5_666 ?
N1 Fe1 N4 93.75(6) . 5_666 ?
N1 Fe1 N4 93.75(6) 5_666 . ?
N1 Fe1 N4 86.25(6) . . ?
N4 Fe1 N4 180.0 5_666 . ?
N1 Fe1 N7 93.18(6) 5_666 . ?
N1 Fe1 N7 86.82(6) . . ?
N4 Fe1 N7 94.07(7) 5_666 . ?
N4 Fe1 N7 85.92(7) . . ?
N1 Fe1 N7 86.81(6) 5_666 5_666 ?
N1 Fe1 N7 93.19(6) . 5_666 ?
N4 Fe1 N7 85.93(7) 5_666 5_666 ?
N4 Fe1 N7 94.08(7) . 5_666 ?
N7 Fe1 N7 180.0 . 5_666 ?
N2 N1 C9 110.83(15) . . ?
N2 N1 Fe1 128.03(12) . . ?
C9 N1 Fe1 121.10(12) . . ?
N1 N2 N3 105.47(15) . . ?
N2 N3 C10 111.99(15) . . ?
N2 N3 C11 118.69(16) . . ?
C10 N3 C11 129.28(17) . . ?
N5 N4 C18 110.72(15) . . ?
N5 N4 Fe1 124.52(12) . . ?
C18 N4 Fe1 124.28(13) . . ?
N4 N5 N6 105.56(15) . . ?
N5 N6 C19 112.21(16) . . ?
N5 N6 C20 118.70(16) . . ?
C19 N6 C20 129.02(17) . . ?
N8 N7 C27 110.20(16) . . ?
N8 N7 Fe1 127.71(13) . . ?
C27 N7 Fe1 121.84(13) . . ?
N7 N8 N9 105.61(15) . . ?
N8 N9 C28 111.96(16) . . ?
N8 N9 C29 119.99(17) . . ?
C28 N9 C29 127.79(18) . . ?
C5 O1 C8 117.28(19) . . ?
C54 B1 C48 104.95(16) . . ?
C54 B1 C42 113.04(16) . . ?
C48 B1 C42 110.86(16) . . ?
C54 B1 C36 113.10(16) . . ?
C48 B1 C36 112.71(16) . . ?
C42 B1 C36 102.42(16) . . ?
C9 C1 C18 107.81(15) . . ?
C9 C1 C27 107.24(15) . . ?
C18 C1 C27 103.87(14) . . ?
C9 C1 C2 108.32(15) . . ?
C18 C1 C2 117.02(15) . . ?
C27 C1 C2 112.10(16) . . ?
C7 C2 C3 117.69(17) . . ?
C7 C2 C1 123.25(17) . . ?
C3 C2 C1 118.87(17) . . ?
C4 C3 C2 121.85(19) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
O1 C5 C6 116.3(2) . . ?
O1 C5 C4 124.0(2) . . ?
C6 C5 C4 119.66(19) . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 120.86(19) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 107.13(16) . . ?
N1 C9 C1 119.76(16) . . ?
C10 C9 C1 133.07(17) . . ?
N3 C10 C9 104.57(16) . . ?
N3 C10 H10 127.7 . . ?
C9 C10 H10 127.7 . . ?
N3 C11 C12 114.65(17) . . ?
N3 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N3 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C17 119.0(2) . . ?
C13 C12 C11 123.64(18) . . ?
C17 C12 C11 117.39(19) . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.5(2) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C19 C18 N4 106.59(16) . . ?
C19 C18 C1 137.45(17) . . ?
N4 C18 C1 115.73(15) . . ?
N6 C19 C18 104.91(16) . . ?
N6 C19 H19 127.5 . . ?
C18 C19 H19 127.5 . . ?
N6 C20 C21 111.50(17) . . ?
N6 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
N6 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C26 119.3(2) . . ?
C22 C21 C20 121.14(19) . . ?
C26 C21 C20 119.6(2) . . ?
C21 C22 C23 120.9(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 119.2(2) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.4(2) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 N7 107.43(16) . . ?
C28 C27 C1 134.68(17) . . ?
N7 C27 C1 117.84(17) . . ?
N9 C28 C27 104.77(17) . . ?
N9 C28 H28 127.6 . . ?
C27 C28 H28 127.6 . . ?
N9 C29 C30 115.75(19) . . ?
N9 C29 H29A 108.3 . . ?
C30 C29 H29A 108.3 . . ?
N9 C29 H29B 108.3 . . ?
C30 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C35 C30 C31 118.3(2) . . ?
C35 C30 C29 122.6(2) . . ?
C31 C30 C29 119.0(2) . . ?
C30 C31 C32 120.7(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.8(2) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C35 120.3(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.8(2) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C41 C36 C37 115.11(18) . . ?
C41 C36 B1 120.87(17) . . ?
C37 C36 B1 123.46(18) . . ?
C38 C37 C36 122.51(19) . . ?
C38 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C39 C38 C37 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 118.65(19) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39 C40 C41 120.5(2) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C36 122.80(19) . . ?
C40 C41 H41 118.6 . . ?
C36 C41 H41 118.6 . . ?
C47 C42 C43 114.63(19) . . ?
C47 C42 B1 119.80(17) . . ?
C43 C42 B1 125.34(18) . . ?
C44 C43 C42 122.4(2) . . ?
C44 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C45 C44 C43 120.9(2) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 118.8(2) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C47 C46 C45 119.6(2) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C42 123.7(2) . . ?
C46 C47 H47 118.2 . . ?
C42 C47 H47 118.2 . . ?
C53 C48 C49 114.64(19) . . ?
C53 C48 B1 124.16(18) . . ?
C49 C48 B1 120.93(18) . . ?
C50 C49 C48 122.9(2) . . ?
C50 C49 H49 118.5 . . ?
C48 C49 H49 118.5 . . ?
C51 C50 C49 120.2(2) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C50 118.7(2) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
C51 C52 C53 120.4(2) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C48 123.1(2) . . ?
C52 C53 H53 118.4 . . ?
C48 C53 H53 118.4 . . ?
C59 C54 C55 114.6(2) . . ?
C59 C54 B1 123.91(18) . . ?
C55 C54 B1 121.15(19) . . ?
C56 C55 C54 123.1(2) . . ?
C56 C55 H55 118.5 . . ?
C54 C55 H55 118.5 . . ?
C57 C56 C55 120.2(2) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C58 119.1(2) . . ?
C56 C57 H57 120.5 . . ?
C58 C57 H57 120.5 . . ?
C57 C58 C59 120.4(2) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C58 C59 C54 122.6(2) . . ?
C58 C59 H59 118.7 . . ?
C54 C59 H59 118.7 . . ?

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_mo_PIPE_SC1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2156982'
loop_
_audit_author_name
_audit_author_address
'Craig Rice'
;University of Huddersfield
United Kingdom
;
_audit_update_record             
;
2022-03-07 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H45 F12 N9 O3 P2 Ru'
_chemical_formula_weight         1222.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4134(4)
_cell_length_b                   11.7793(4)
_cell_length_c                   21.3297(7)
_cell_angle_alpha                105.1740(10)
_cell_angle_beta                 93.8060(10)
_cell_angle_gamma                98.6270(10)
_cell_volume                     2719.49(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9750
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      33.02

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.439
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84050
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.297
_diffrn_reflns_theta_max         33.290
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             20754
_reflns_number_gt                17315
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+1.6912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20754
_refine_ls_number_parameters     781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.36347(2) 0.32992(2) 0.18762(2) 0.01764(3) Uani 1 1 d . . . . .
F1 F 0.18795(13) 0.68167(16) 0.04231(8) 0.0604(4) Uani 1 1 d . . . . .
F2 F 0.34449(16) 0.69540(18) 0.11304(11) 0.0801(6) Uani 1 1 d . . . . .
F3 F 0.3717(2) 0.69679(19) 0.00989(12) 0.0943(7) Uani 1 1 d . . . . .
F4 F 0.43138(18) 0.8630(2) 0.09308(13) 0.0961(8) Uani 1 1 d . . . . .
F5 F 0.2765(2) 0.85308(19) 0.02150(10) 0.0793(6) Uani 1 1 d . . . . .
F6 F 0.24641(19) 0.84930(17) 0.12356(9) 0.0752(5) Uani 1 1 d . . . . .
F7 F 0.17400(15) 0.68973(15) 0.43404(6) 0.0560(4) Uani 1 1 d . . . . .
F8 F 0.3091(2) 0.7734(5) 0.52557(15) 0.0647(16) Uani 0.583(9) 1 d . . P A 1
F9 F 0.1675(6) 0.8669(4) 0.4999(3) 0.0855(17) Uani 0.583(9) 1 d . . P A 1
F12 F 0.16033(13) 0.78195(16) 0.58717(7) 0.0630(5) Uani 1 1 d . . . . .
F11 F 0.0291(3) 0.7072(7) 0.4958(2) 0.081(2) Uani 0.583(9) 1 d . . P A 1
F10 F 0.1734(6) 0.6158(3) 0.52126(17) 0.079(2) Uani 0.583(9) 1 d . . P A 1
N1 N 0.29319(11) 0.38688(12) 0.27613(6) 0.0174(2) Uani 1 1 d . . . . .
N4 N 0.47143(11) 0.49425(12) 0.22141(6) 0.0180(2) Uani 1 1 d . . . . .
N5 N 0.50366(12) 0.56393(12) 0.18389(6) 0.0205(2) Uani 1 1 d . . . . .
N6 N 0.57146(12) 0.66100(12) 0.22362(6) 0.0198(2) Uani 1 1 d . . . . .
N2 N 0.17940(11) 0.36044(12) 0.28330(6) 0.0197(2) Uani 1 1 d . . . . .
N3 N 0.16989(11) 0.40908(12) 0.34587(6) 0.0192(2) Uani 1 1 d . . . . .
N7 N 0.48398(11) 0.28606(11) 0.25181(6) 0.0188(2) Uani 1 1 d . . . . .
N9 N 0.57592(12) 0.18248(12) 0.29840(7) 0.0218(2) Uani 1 1 d . . . . .
N8 N 0.51384(12) 0.17934(12) 0.24285(7) 0.0225(3) Uani 1 1 d . . . . .
O2 O 0.21113(16) 0.10043(17) 0.66708(9) 0.0510(4) Uani 1 1 d . . . . .
O1 O 0.76769(11) 0.76546(11) 0.57204(6) 0.0249(2) Uani 1 1 d . . . . .
P1 P 0.30920(5) 0.77167(5) 0.06570(3) 0.03957(12) Uani 1 1 d . . . . .
P2 P 0.16542(4) 0.73768(4) 0.51067(2) 0.02576(9) Uani 1 1 d . . . . .
C1 C 0.1270(2) 0.5162(2) 0.17144(12) 0.0452(5) Uani 1 1 d . . . . .
H1A H 0.188901 0.534058 0.208419 0.068 Uiso 1 1 calc R U . . .
H1B H 0.057127 0.550340 0.186300 0.068 Uiso 1 1 calc R U . . .
H1C H 0.157746 0.551066 0.137535 0.068 Uiso 1 1 calc R U . . .
C2 C 0.09160(16) 0.3818(2) 0.14365(9) 0.0353(4) Uani 1 1 d . . . . .
H2 H 0.053404 0.349817 0.177829 0.042 Uiso 1 1 calc R U . . .
C3 C 0.0003(2) 0.3485(3) 0.08311(12) 0.0628(9) Uani 1 1 d . . . . .
H3A H 0.033682 0.382790 0.049589 0.094 Uiso 1 1 calc R U . . .
H3B H -0.072346 0.380097 0.094938 0.094 Uiso 1 1 calc R U . . .
H3C H -0.018940 0.261397 0.066025 0.094 Uiso 1 1 calc R U . . .
C4 C 0.19661(15) 0.31916(18) 0.12630(8) 0.0277(3) Uani 1 1 d . . . . .
C5 C 0.20147(16) 0.20592(18) 0.13862(8) 0.0296(4) Uani 1 1 d . . . . .
H5 H 0.142792 0.176711 0.166133 0.036 Uiso 1 1 calc R U . . .
C6 C 0.29875(17) 0.14728(17) 0.12482(8) 0.0303(4) Uani 1 1 d . . . . .
H6 H 0.307020 0.078001 0.142640 0.036 Uiso 1 1 calc R U . . .
C7 C 0.39770(17) 0.19955(17) 0.09747(8) 0.0306(4) Uani 1 1 d . . . . .
C8 C 0.39315(16) 0.31027(17) 0.08496(8) 0.0277(3) Uani 1 1 d . . . . .
H8 H 0.467459 0.355816 0.074960 0.033 Uiso 1 1 calc R U . . .
C9 C 0.29375(15) 0.36964(18) 0.09922(8) 0.0268(3) Uani 1 1 d . . . . .
H9 H 0.300818 0.454945 0.098535 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5040(2) 0.1395(2) 0.08508(10) 0.0403(5) Uani 1 1 d . . . . .
H10A H 0.489322 0.080791 0.042073 0.060 Uiso 1 1 calc R U . . .
H10B H 0.517957 0.098965 0.118883 0.060 Uiso 1 1 calc R U . . .
H10C H 0.574265 0.199371 0.086195 0.060 Uiso 1 1 calc R U . . .
C11 C 0.49222(12) 0.48038(12) 0.33578(7) 0.0153(2) Uani 1 1 d . . . . .
C12 C 0.35689(12) 0.45123(13) 0.33446(7) 0.0161(2) Uani 1 1 d . . . . .
C13 C 0.27600(13) 0.46478(14) 0.37990(7) 0.0181(2) Uani 1 1 d . . . . .
H13 H 0.291566 0.504618 0.425268 0.022 Uiso 1 1 calc R U . . .
C14 C 0.05103(13) 0.39356(17) 0.36969(8) 0.0247(3) Uani 1 1 d . . . . .
H14A H 0.052729 0.451514 0.412896 0.030 Uiso 1 1 calc R U . . .
H14B H 0.030958 0.312065 0.374930 0.030 Uiso 1 1 calc R U . . .
C15 C -0.04274(13) 0.41273(17) 0.32196(8) 0.0244(3) Uani 1 1 d . . . . .
C16 C -0.11567(16) 0.3162(2) 0.27807(10) 0.0344(4) Uani 1 1 d . . . . .
H16 H -0.109767 0.237236 0.279306 0.041 Uiso 1 1 calc R U . . .
C17 C -0.19790(18) 0.3350(2) 0.23199(11) 0.0441(5) Uani 1 1 d . . . . .
H17 H -0.247557 0.268595 0.201839 0.053 Uiso 1 1 calc R U . . .
C18 C -0.20753(18) 0.4489(3) 0.22994(11) 0.0439(5) Uani 1 1 d . . . . .
H18 H -0.263067 0.461199 0.198223 0.053 Uiso 1 1 calc R U . . .
C19 C -0.1362(2) 0.5451(2) 0.27414(12) 0.0430(5) Uani 1 1 d . . . . .
H19 H -0.143256 0.623941 0.273058 0.052 Uiso 1 1 calc R U . . .
C20 C -0.05411(17) 0.52778(19) 0.32025(10) 0.0335(4) Uani 1 1 d . . . . .
H20 H -0.005594 0.594663 0.350686 0.040 Uiso 1 1 calc R U . . .
C21 C 0.51799(12) 0.54601(13) 0.28430(7) 0.0162(2) Uani 1 1 d . . . . .
C22 C 0.58330(13) 0.65504(13) 0.28622(7) 0.0184(3) Uani 1 1 d . . . . .
H22 H 0.626991 0.713223 0.323189 0.022 Uiso 1 1 calc R U . . .
C23 C 0.62611(15) 0.75470(14) 0.19506(8) 0.0239(3) Uani 1 1 d . . . . .
H23A H 0.656866 0.828528 0.230511 0.029 Uiso 1 1 calc R U . . .
H23B H 0.564579 0.772745 0.165943 0.029 Uiso 1 1 calc R U . . .
C24 C 0.72672(16) 0.71704(15) 0.15666(9) 0.0255(3) Uani 1 1 d . . . . .
C25 C 0.84267(18) 0.7765(2) 0.17904(11) 0.0398(5) Uani 1 1 d . . . . .
H25 H 0.857948 0.839565 0.218414 0.048 Uiso 1 1 calc R U . . .
C26 C 0.9365(2) 0.7437(3) 0.14376(14) 0.0597(8) Uani 1 1 d . . . . .
H26 H 1.015512 0.784966 0.158943 0.072 Uiso 1 1 calc R U . . .
C27 C 0.9153(3) 0.6527(3) 0.08761(14) 0.0609(8) Uani 1 1 d . . . . .
H27 H 0.979841 0.630651 0.064017 0.073 Uiso 1 1 calc R U . . .
C28 C 0.8012(3) 0.5924(2) 0.06468(12) 0.0534(7) Uani 1 1 d . . . . .
H28 H 0.787358 0.528318 0.025780 0.064 Uiso 1 1 calc R U . . .
C29 C 0.7056(2) 0.62582(18) 0.09883(10) 0.0373(4) Uani 1 1 d . . . . .
H29 H 0.626512 0.586076 0.082439 0.045 Uiso 1 1 calc R U . . .
C30 C 0.52731(12) 0.35706(13) 0.31289(7) 0.0164(2) Uani 1 1 d . . . . .
C31 C 0.58632(13) 0.28959(13) 0.34328(8) 0.0193(3) Uani 1 1 d . . . . .
H31 H 0.625897 0.312936 0.386446 0.023 Uiso 1 1 calc R U . . .
C32 C 0.61737(15) 0.07329(14) 0.30527(10) 0.0271(3) Uani 1 1 d . . . . .
H32A H 0.682844 0.094877 0.341367 0.033 Uiso 1 1 calc R U . . .
H32B H 0.649152 0.034473 0.264504 0.033 Uiso 1 1 calc R U . . .
C33 C 0.51767(15) -0.01333(14) 0.31911(8) 0.0240(3) Uani 1 1 d . . . . .
C34 C 0.5163(2) -0.03233(18) 0.38062(10) 0.0363(4) Uani 1 1 d . . . . .
H34 H 0.578422 0.009095 0.414307 0.044 Uiso 1 1 calc R U . . .
C35 C 0.4233(3) -0.1125(2) 0.39290(13) 0.0503(6) Uani 1 1 d . . . . .
H35 H 0.421424 -0.124623 0.435158 0.060 Uiso 1 1 calc R U . . .
C36 C 0.3343(2) -0.1739(2) 0.34375(15) 0.0529(7) Uani 1 1 d . . . . .
H36 H 0.271691 -0.228967 0.352097 0.063 Uiso 1 1 calc R U . . .
C37 C 0.3356(2) -0.1560(2) 0.28284(13) 0.0453(5) Uani 1 1 d . . . . .
H37 H 0.273744 -0.198458 0.249209 0.054 Uiso 1 1 calc R U . . .
C38 C 0.42688(17) -0.07607(16) 0.27016(9) 0.0307(4) Uani 1 1 d . . . . .
H38 H 0.427402 -0.064124 0.227816 0.037 Uiso 1 1 calc R U . . .
C39 C 0.56021(12) 0.55528(13) 0.40117(7) 0.0161(2) Uani 1 1 d . . . . .
C40 C 0.51109(13) 0.63898(14) 0.44545(7) 0.0200(3) Uani 1 1 d . . . . .
H40 H 0.430786 0.647297 0.436072 0.024 Uiso 1 1 calc R U . . .
C41 C 0.57675(14) 0.71125(14) 0.50342(8) 0.0216(3) Uani 1 1 d . . . . .
H41 H 0.540977 0.767032 0.533392 0.026 Uiso 1 1 calc R U . . .
C42 C 0.69482(13) 0.70089(14) 0.51689(7) 0.0194(3) Uani 1 1 d . . . . .
C43 C 0.74692(13) 0.62076(14) 0.47190(8) 0.0211(3) Uani 1 1 d . . . . .
H43 H 0.828169 0.614779 0.480532 0.025 Uiso 1 1 calc R U . . .
C44 C 0.68087(13) 0.54981(14) 0.41469(7) 0.0191(3) Uani 1 1 d . . . . .
H44 H 0.717836 0.496438 0.383996 0.023 Uiso 1 1 calc R U . . .
C45 C 0.71728(17) 0.84361(17) 0.62150(9) 0.0314(4) Uani 1 1 d . . . . .
H45A H 0.692516 0.907264 0.604739 0.047 Uiso 1 1 calc R U . . .
H45B H 0.776757 0.878812 0.659647 0.047 Uiso 1 1 calc R U . . .
H45C H 0.647826 0.798606 0.634202 0.047 Uiso 1 1 calc R U . . .
C46 C 0.1263(2) 0.08191(19) 0.62680(13) 0.0429(5) Uani 1 1 d . . . . .
C47 C 0.0058(3) 0.0220(4) 0.6338(2) 0.1036(17) Uani 1 1 d . . . . .
F8' F 0.0835(8) 0.6080(4) 0.5063(3) 0.078(3) Uani 0.417(9) 1 d . . P A 2
F11' F 0.2780(6) 0.6767(8) 0.51617(19) 0.076(3) Uani 0.417(9) 1 d . . P A 2
F10' F 0.2437(8) 0.8529(6) 0.5157(3) 0.090(4) Uani 0.417(9) 1 d . . P A 2
F9' F 0.0475(7) 0.7844(9) 0.5056(4) 0.105(3) Uani 0.417(9) 1 d . . P A 2
O1A O 0.7263(3) 1.0179(3) 0.16951(16) 0.0455(10) Uani 0.474(5) 1 d . . P B 1
C3A C 0.9085(9) 1.0525(13) 0.1265(6) 0.085(4) Uani 0.474(5) 1 d . . P B 1
C2A C 0.7770(5) 0.9974(4) 0.1209(2) 0.0342(10) Uani 0.474(5) 1 d . . P B 1
C1A C 0.7192(6) 0.9153(5) 0.0573(3) 0.0455(13) Uani 0.474(5) 1 d . . P B 1
C1B C 0.8752(6) 1.0038(5) 0.1025(3) 0.0522(14) Uani 0.526(5) 1 d . . P B 2
O1B O 0.9254(6) 1.0616(6) 0.1555(3) 0.0681(17) Uani 0.526(5) 1 d . . P B 2
C2B C 0.9417(7) 0.9585(7) 0.0450(4) 0.087(2) Uani 0.526(5) 1 d . . P B 2
C3B C 0.7394(6) 0.9700(8) 0.0857(4) 0.069(2) Uani 0.526(5) 1 d . . P B 2
C48 C 0.1436(4) 0.1175(4) 0.5643(2) 0.0912(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N4 2.0544(13) . ?
Ru1 N1 2.0874(12) . ?
Ru1 N7 2.0897(13) . ?
Ru1 C5 2.1859(16) . ?
Ru1 C9 2.1865(17) . ?
Ru1 C8 2.1954(16) . ?
Ru1 C6 2.2026(17) . ?
Ru1 C4 2.2053(16) . ?
Ru1 C7 2.2231(17) . ?
F1 P1 1.5745(15) . ?
F2 P1 1.5869(17) . ?
F3 P1 1.567(2) . ?
F4 P1 1.5989(18) . ?
F5 P1 1.5752(17) . ?
F6 P1 1.6112(19) . ?
F7 P2 1.5983(14) . ?
F8 P2 1.619(3) . ?
F9 P2 1.595(3) . ?
F12 P2 1.5857(14) . ?
F11 P2 1.536(3) . ?
F10 P2 1.525(3) . ?
N1 N2 1.3180(16) . ?
N1 C12 1.3682(18) . ?
N4 N5 1.3197(18) . ?
N4 C21 1.3542(18) . ?
N5 N6 1.3283(19) . ?
N6 C22 1.3544(19) . ?
N6 C23 1.475(2) . ?
N2 N3 1.3262(17) . ?
N3 C13 1.3490(19) . ?
N3 C14 1.4824(19) . ?
N7 N8 1.3207(18) . ?
N7 C30 1.3643(19) . ?
N9 N8 1.329(2) . ?
N9 C31 1.353(2) . ?
N9 C32 1.474(2) . ?
O2 C46 1.204(3) . ?
O1 C42 1.3660(18) . ?
O1 C45 1.422(2) . ?
P2 F10' 1.483(4) . ?
P2 F9' 1.536(5) . ?
P2 F11' 1.575(4) . ?
P2 F8' 1.643(4) . ?
C1 C2 1.519(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.516(3) . ?
C2 C3 1.530(3) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.408(2) . ?
C4 C5 1.434(3) . ?
C5 C6 1.401(3) . ?
C5 H5 1.0000 . ?
C6 C7 1.436(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.406(3) . ?
C7 C10 1.498(3) . ?
C8 C9 1.429(3) . ?
C8 H8 1.0000 . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C21 1.519(2) . ?
C11 C39 1.5274(19) . ?
C11 C12 1.5278(19) . ?
C11 C30 1.529(2) . ?
C12 C13 1.3782(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.510(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.384(3) . ?
C15 C20 1.390(3) . ?
C16 C17 1.396(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.374(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.508(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.387(3) . ?
C24 C25 1.390(3) . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.361(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.400(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.370(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.509(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.388(3) . ?
C33 C38 1.390(3) . ?
C34 C35 1.397(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.370(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.388(2) . ?
C39 C44 1.403(2) . ?
C40 C41 1.396(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.391(2) . ?
C43 C44 1.382(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.485(4) . ?
C46 C48 1.514(4) . ?
O1A C2A 1.207(5) . ?
C3A C2A 1.527(10) . ?
C2A C1A 1.489(7) . ?
C1B O1B 1.209(8) . ?
C1B C2B 1.506(9) . ?
C1B C3B 1.535(9) . ?

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
N4 Ru1 N1 82.22(5) . . ?
N4 Ru1 N7 81.92(5) . . ?
N1 Ru1 N7 78.77(5) . . ?
N4 Ru1 C5 155.09(7) . . ?
N1 Ru1 C5 94.75(6) . . ?
N7 Ru1 C5 121.92(6) . . ?
N4 Ru1 C9 92.93(6) . . ?
N1 Ru1 C9 121.31(6) . . ?
N7 Ru1 C9 158.59(6) . . ?
C5 Ru1 C9 67.44(7) . . ?
N4 Ru1 C8 94.43(6) . . ?
N1 Ru1 C8 159.17(6) . . ?
N7 Ru1 C8 121.29(6) . . ?
C5 Ru1 C8 79.62(7) . . ?
C9 Ru1 C8 38.05(7) . . ?
N4 Ru1 C6 158.09(6) . . ?
N1 Ru1 C6 119.22(6) . . ?
N7 Ru1 C6 97.14(6) . . ?
C5 Ru1 C6 37.24(7) . . ?
C9 Ru1 C6 79.95(7) . . ?
C8 Ru1 C6 67.21(7) . . ?
N4 Ru1 C4 117.24(6) . . ?
N1 Ru1 C4 94.85(5) . . ?
N7 Ru1 C4 159.09(6) . . ?
C5 Ru1 C4 38.11(7) . . ?
C9 Ru1 C4 37.40(6) . . ?
C8 Ru1 C4 68.31(6) . . ?
C6 Ru1 C4 68.40(8) . . ?
N4 Ru1 C7 120.30(6) . . ?
N1 Ru1 C7 156.41(6) . . ?
N7 Ru1 C7 96.48(6) . . ?
C5 Ru1 C7 67.93(7) . . ?
C9 Ru1 C7 68.14(7) . . ?
C8 Ru1 C7 37.09(7) . . ?
C6 Ru1 C7 37.86(7) . . ?
C4 Ru1 C7 81.37(7) . . ?
N2 N1 C12 110.70(12) . . ?
N2 N1 Ru1 123.36(10) . . ?
C12 N1 Ru1 125.89(9) . . ?
N5 N4 C21 111.04(12) . . ?
N5 N4 Ru1 123.72(10) . . ?
C21 N4 Ru1 125.23(10) . . ?
N4 N5 N6 105.37(12) . . ?
N5 N6 C22 112.22(12) . . ?
N5 N6 C23 118.26(13) . . ?
C22 N6 C23 129.46(14) . . ?
N1 N2 N3 105.77(12) . . ?
N2 N3 C13 112.33(12) . . ?
N2 N3 C14 118.75(12) . . ?
C13 N3 C14 128.88(13) . . ?
N8 N7 C30 110.60(13) . . ?
N8 N7 Ru1 124.25(10) . . ?
C30 N7 Ru1 124.39(10) . . ?
N8 N9 C31 112.07(13) . . ?
N8 N9 C32 118.98(13) . . ?
C31 N9 C32 128.85(14) . . ?
N7 N8 N9 105.67(12) . . ?
C42 O1 C45 117.82(13) . . ?
F3 P1 F1 91.38(11) . . ?
F3 P1 F5 91.06(13) . . ?
F1 P1 F5 92.90(11) . . ?
F3 P1 F2 90.82(13) . . ?
F1 P1 F2 89.13(10) . . ?
F5 P1 F2 177.20(13) . . ?
F3 P1 F4 90.62(14) . . ?
F1 P1 F4 177.18(12) . . ?
F5 P1 F4 89.05(12) . . ?
F2 P1 F4 88.85(11) . . ?
F3 P1 F6 179.33(14) . . ?
F1 P1 F6 89.24(10) . . ?
F5 P1 F6 89.18(11) . . ?
F2 P1 F6 88.93(12) . . ?
F4 P1 F6 88.75(13) . . ?
F10 P2 F11 92.5(3) . . ?
F10' P2 F9' 95.8(5) . . ?
F10' P2 F11' 90.4(4) . . ?
F9' P2 F11' 173.8(5) . . ?
F10' P2 F12 88.0(2) . . ?
F10 P2 F12 86.01(15) . . ?
F11 P2 F12 93.14(19) . . ?
F9' P2 F12 84.7(3) . . ?
F11' P2 F12 94.88(16) . . ?
F10 P2 F9 175.8(3) . . ?
F11 P2 F9 91.7(3) . . ?
F12 P2 F9 94.4(2) . . ?
F10' P2 F7 92.5(2) . . ?
F10 P2 F7 92.18(15) . . ?
F11 P2 F7 88.2(2) . . ?
F9' P2 F7 97.4(3) . . ?
F11' P2 F7 82.98(16) . . ?
F12 P2 F7 177.78(10) . . ?
F9 P2 F7 87.3(2) . . ?
F10 P2 F8 89.2(3) . . ?
F11 P2 F8 178.2(3) . . ?
F12 P2 F8 87.35(12) . . ?
F9 P2 F8 86.6(3) . . ?
F7 P2 F8 91.35(13) . . ?
F10' P2 F8' 177.6(5) . . ?
F9' P2 F8' 86.5(4) . . ?
F11' P2 F8' 87.3(4) . . ?
F12 P2 F8' 91.47(18) . . ?
F7 P2 F8' 87.88(17) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 C1 113.36(17) . . ?
C4 C2 C3 108.52(18) . . ?
C1 C2 C3 111.8(2) . . ?
C4 C2 H2 107.6 . . ?
C1 C2 H2 107.6 . . ?
C3 C2 H2 107.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 117.31(17) . . ?
C9 C4 C2 122.23(18) . . ?
C5 C4 C2 120.44(16) . . ?
C9 C4 Ru1 70.57(9) . . ?
C5 C4 Ru1 70.21(10) . . ?
C2 C4 Ru1 128.91(12) . . ?
C6 C5 C4 121.85(16) . . ?
C6 C5 Ru1 72.03(10) . . ?
C4 C5 Ru1 71.68(9) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
Ru1 C5 H5 118.4 . . ?
C5 C6 C7 120.52(18) . . ?
C5 C6 Ru1 70.73(10) . . ?
C7 C6 Ru1 71.84(10) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
Ru1 C6 H6 119.1 . . ?
C8 C7 C6 117.89(17) . . ?
C8 C7 C10 121.39(18) . . ?
C6 C7 C10 120.68(19) . . ?
C8 C7 Ru1 70.38(10) . . ?
C6 C7 Ru1 70.30(10) . . ?
C10 C7 Ru1 128.84(14) . . ?
C7 C8 C9 121.29(16) . . ?
C7 C8 Ru1 72.52(10) . . ?
C9 C8 Ru1 70.64(9) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
Ru1 C8 H8 118.7 . . ?
C4 C9 C8 121.14(18) . . ?
C4 C9 Ru1 72.02(10) . . ?
C8 C9 Ru1 71.31(10) . . ?
C4 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
Ru1 C9 H9 118.8 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 C11 C39 108.84(11) . . ?
C21 C11 C12 107.54(11) . . ?
C39 C11 C12 115.93(11) . . ?
C21 C11 C30 108.35(11) . . ?
C39 C11 C30 112.79(11) . . ?
C12 C11 C30 103.01(11) . . ?
N1 C12 C13 106.28(12) . . ?
N1 C12 C11 117.31(12) . . ?
C13 C12 C11 136.17(13) . . ?
N3 C13 C12 104.90(13) . . ?
N3 C13 H13 127.6 . . ?
C12 C13 H13 127.6 . . ?
N3 C14 C15 110.27(12) . . ?
N3 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
N3 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C20 119.23(17) . . ?
C16 C15 C14 120.54(17) . . ?
C20 C15 C14 120.19(16) . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.63(19) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
N4 C21 C22 106.81(13) . . ?
N4 C21 C11 119.64(12) . . ?
C22 C21 C11 133.55(13) . . ?
N6 C22 C21 104.55(13) . . ?
N6 C22 H22 127.7 . . ?
C21 C22 H22 127.7 . . ?
N6 C23 C24 111.73(13) . . ?
N6 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N6 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C29 C24 C25 119.35(18) . . ?
C29 C24 C23 121.32(17) . . ?
C25 C24 C23 119.32(17) . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.7(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 119.9(2) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
N7 C30 C31 106.69(13) . . ?
N7 C30 C11 119.01(12) . . ?
C31 C30 C11 133.86(13) . . ?
N9 C31 C30 104.96(13) . . ?
N9 C31 H31 127.5 . . ?
C30 C31 H31 127.5 . . ?
N9 C32 C33 111.37(14) . . ?
N9 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
N9 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C38 119.24(18) . . ?
C34 C33 C32 120.41(17) . . ?
C38 C33 C32 120.35(16) . . ?
C33 C34 C35 119.9(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.2(2) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 120.3(2) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C40 C39 C44 117.75(13) . . ?
C40 C39 C11 122.42(13) . . ?
C44 C39 C11 119.47(12) . . ?
C39 C40 C41 121.65(14) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 119.44(14) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
O1 C42 C41 124.94(14) . . ?
O1 C42 C43 115.36(13) . . ?
C41 C42 C43 119.70(14) . . ?
C44 C43 C42 120.23(14) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C39 121.12(14) . . ?
C43 C44 H44 119.4 . . ?
C39 C44 H44 119.4 . . ?
O1 C45 H45A 109.5 . . ?
O1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O2 C46 C47 123.6(3) . . ?
O2 C46 C48 118.6(3) . . ?
C47 C46 C48 117.7(3) . . ?
O1A C2A C1A 123.0(5) . . ?
O1A C2A C3A 118.2(6) . . ?
C1A C2A C3A 118.8(6) . . ?
O1B C1B C2B 122.5(7) . . ?
O1B C1B C3B 124.8(7) . . ?
C2B C1B C3B 112.7(6) . . ?

_refine_diff_density_max         0.759
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.076

