# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 
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data_9725
_database_code_depnum_ccdc_archive 'CCDC 1875400'
_audit_update_record             
;
2018-10-25 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;

# Ru(biq)(bpy)(5-hexynenitrile)2

# Crystallographer: Michael R. Gau

_audit_creation_date             2018-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C40 H34 N6 Ru, 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C44 H44 F12 N6 O P2 Ru'
_chemical_formula_weight         1063.86

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'

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

_cell_length_a                   11.4840(5)
_cell_length_b                   14.0467(6)
_cell_length_c                   16.5321(7)
_cell_angle_alpha                67.166(2)
_cell_angle_beta                 83.813(2)
_cell_angle_gamma                67.008(2)
_cell_volume                     2259.57(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.527
_cell_measurement_theta_min      2.987
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66656
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.987
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                9062
_reflns_number_total             10417
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         10417
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+4.8088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0952
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.66844(2) 0.70629(2) 0.81263(2) 0.01337(6) Uani 1 1 d . . . . .
N1 N 0.70557(19) 0.81355(17) 0.69402(13) 0.0144(4) Uani 1 1 d . . . . .
N2 N 0.72064(19) 0.80772(17) 0.85228(14) 0.0149(4) Uani 1 1 d . . . . .
N3 N 0.8544(2) 0.59368(17) 0.83610(14) 0.0162(4) Uani 1 1 d . . . . .
N4 N 0.6620(2) 0.59413(17) 0.93805(14) 0.0158(4) Uani 1 1 d . . . . .
N5 N 0.4802(2) 0.80034(18) 0.79776(14) 0.0171(4) Uani 1 1 d . . . . .
N6 N 0.6393(2) 0.60502(18) 0.76345(14) 0.0188(4) Uani 1 1 d D . . . .
C1 C 0.6687(2) 0.8377(2) 0.60936(16) 0.0161(5) Uani 1 1 d . . . . .
C2 C 0.5681(3) 0.8123(2) 0.59329(17) 0.0198(5) Uani 1 1 d . . . . .
H2 H 0.525811 0.777611 0.641211 0.024 Uiso 1 1 calc R . . . .
C3 C 0.5312(3) 0.8372(2) 0.50909(18) 0.0231(6) Uani 1 1 d . . . . .
H3 H 0.462245 0.821174 0.498965 0.028 Uiso 1 1 calc R . . . .
C4 C 0.5948(3) 0.8868(2) 0.43684(18) 0.0276(6) Uani 1 1 d . . . . .
H4 H 0.570500 0.901470 0.378729 0.033 Uiso 1 1 calc R . . . .
C5 C 0.6904(3) 0.9134(2) 0.45088(18) 0.0268(6) Uani 1 1 d . . . . .
H5 H 0.732169 0.947165 0.402119 0.032 Uiso 1 1 calc R . . . .
C6 C 0.7292(3) 0.8916(2) 0.53677(17) 0.0189(5) Uani 1 1 d . . . . .
C7 C 0.8230(3) 0.9239(2) 0.55301(18) 0.0231(6) Uani 1 1 d . . . . .
H7 H 0.867044 0.957112 0.505670 0.028 Uiso 1 1 calc R . . . .
C8 C 0.8507(3) 0.9074(2) 0.63674(18) 0.0210(5) Uani 1 1 d . . . . .
H8 H 0.910977 0.932354 0.647896 0.025 Uiso 1 1 calc R . . . .
C9 C 0.7889(2) 0.8532(2) 0.70621(17) 0.0167(5) Uani 1 1 d . . . . .
C10 C 0.8022(2) 0.8448(2) 0.79671(17) 0.0165(5) Uani 1 1 d . . . . .
C11 C 0.8843(3) 0.8833(2) 0.82135(18) 0.0223(6) Uani 1 1 d . . . . .
H11 H 0.945352 0.903535 0.782439 0.027 Uiso 1 1 calc R . . . .
C12 C 0.8747(3) 0.8911(2) 0.90167(18) 0.0232(6) Uani 1 1 d . . . . .
H12 H 0.933013 0.911861 0.920787 0.028 Uiso 1 1 calc R . . . .
C13 C 0.7779(2) 0.8682(2) 0.95635(17) 0.0186(5) Uani 1 1 d . . . . .
C14 C 0.7539(3) 0.8877(2) 1.03551(18) 0.0233(6) Uani 1 1 d . . . . .
H14 H 0.807500 0.912311 1.055253 0.028 Uiso 1 1 calc R . . . .
C15 C 0.6540(3) 0.8711(2) 1.08385(19) 0.0247(6) Uani 1 1 d . . . . .
H15 H 0.639252 0.883029 1.137457 0.030 Uiso 1 1 calc R . . . .
C16 C 0.5730(3) 0.8365(2) 1.05398(18) 0.0227(6) Uani 1 1 d . . . . .
H16 H 0.501859 0.828241 1.086579 0.027 Uiso 1 1 calc R . . . .
C17 C 0.5952(2) 0.8145(2) 0.97861(17) 0.0176(5) Uani 1 1 d . . . . .
H17 H 0.540101 0.790403 0.959839 0.021 Uiso 1 1 calc R . . . .
C18 C 0.6999(2) 0.8276(2) 0.92880(16) 0.0155(5) Uani 1 1 d . . . . .
C19 C 0.5596(3) 0.6004(2) 0.98689(18) 0.0223(6) Uani 1 1 d . . . . .
H19 H 0.479688 0.656310 0.961079 0.027 Uiso 1 1 calc R . . . .
C20 C 0.5667(3) 0.5281(3) 1.07347(19) 0.0284(6) Uani 1 1 d . . . . .
H20 H 0.492821 0.535421 1.106416 0.034 Uiso 1 1 calc R . . . .
C21 C 0.6808(3) 0.4460(3) 1.11125(18) 0.0291(7) Uani 1 1 d . . . . .
H21 H 0.687317 0.396290 1.170729 0.035 Uiso 1 1 calc R . . . .
C22 C 0.7865(3) 0.4367(2) 1.06139(18) 0.0251(6) Uani 1 1 d . . . . .
H22 H 0.866431 0.379823 1.086038 0.030 Uiso 1 1 calc R . . . .
C23 C 0.7744(3) 0.5115(2) 0.97476(17) 0.0180(5) Uani 1 1 d . . . . .
C24 C 0.8805(2) 0.5065(2) 0.91559(17) 0.0179(5) Uani 1 1 d . . . . .
C25 C 0.9970(3) 0.4188(2) 0.93635(19) 0.0242(6) Uani 1 1 d . . . . .
H25 H 1.012888 0.358538 0.991750 0.029 Uiso 1 1 calc R . . . .
C26 C 1.0904(3) 0.4192(2) 0.8762(2) 0.0271(6) Uani 1 1 d . . . . .
H26 H 1.171215 0.359788 0.889959 0.033 Uiso 1 1 calc R . . . .
C27 C 1.0646(3) 0.5072(2) 0.7957(2) 0.0251(6) Uani 1 1 d . . . . .
H27 H 1.127344 0.509274 0.753385 0.030 Uiso 1 1 calc R . . . .
C28 C 0.9455(3) 0.5923(2) 0.77774(18) 0.0208(5) Uani 1 1 d . . . . .
H28 H 0.927680 0.652096 0.721978 0.025 Uiso 1 1 calc R . . . .
C29 C 0.3732(3) 0.8456(2) 0.78867(17) 0.0183(5) Uani 1 1 d . . . . .
C30 C 0.2359(2) 0.9073(2) 0.77935(17) 0.0187(5) Uani 1 1 d . . . . .
H30a H 0.194329 0.862546 0.824910 0.022 Uiso 1 1 calc R . . . .
H30b H 0.203760 0.921079 0.721009 0.022 Uiso 1 1 calc R . . . .
C31 C 0.2038(3) 1.0186(2) 0.78892(18) 0.0213(5) Uani 1 1 d . . . . .
H31a H 0.245774 1.062872 0.743238 0.026 Uiso 1 1 calc R . . . .
H31b H 0.237221 1.004264 0.847052 0.026 Uiso 1 1 calc R . . . .
C32 C 0.0608(3) 1.0861(2) 0.78019(18) 0.0240(6) Uani 1 1 d . . . . .
H32a H 0.019564 1.042335 0.826925 0.029 Uiso 1 1 calc R . . . .
H32b H 0.044647 1.155729 0.789338 0.029 Uiso 1 1 calc R . . . .
C33 C 0.0032(3) 1.1152(2) 0.6942(2) 0.0258(6) Uani 1 1 d . . . . .
C34 C -0.0421(3) 1.1387(3) 0.6248(2) 0.0345(7) Uani 1 1 d . . . . .
H34 H -0.078440 1.157561 0.568985 0.041 Uiso 1 1 calc R . . . .
C35 C 0.6313(3) 0.5502(3) 0.7305(2) 0.0301(7) Uani 1 1 d . . . . .
C36 C 0.6253(9) 0.4629(6) 0.7032(4) 0.0337(18) Uani 0.5 1 d D U P A 1
H36a H 0.539716 0.460473 0.712792 0.040 Uiso 0.5 1 calc R . P A 1
H36b H 0.687114 0.389038 0.740220 0.040 Uiso 0.5 1 calc R . P A 1
C36* C 0.6103(7) 0.5054(7) 0.6677(6) 0.0353(17) Uani 0.5 1 d D U P A 2
H36c H 0.592454 0.563534 0.607567 0.042 Uiso 0.5 1 calc R . P A 2
H36d H 0.536981 0.482641 0.684314 0.042 Uiso 0.5 1 calc R . P A 2
C37 C 0.6547(8) 0.4856(8) 0.6045(5) 0.065(2) Uani 0.5 1 d D U P A 1
H37a H 0.618877 0.444836 0.583849 0.079 Uiso 0.5 1 calc R . P A 1
H37b H 0.610536 0.566367 0.569977 0.079 Uiso 0.5 1 calc R . P A 1
C37* C 0.7327(5) 0.4025(5) 0.6706(4) 0.0293(12) Uani 0.5 1 d D U P A 2
H37c H 0.732119 0.336775 0.722646 0.035 Uiso 0.5 1 calc R . P A 2
H37d H 0.730361 0.386274 0.617749 0.035 Uiso 0.5 1 calc R . P A 2
C38 C 0.7960(7) 0.4518(6) 0.5850(5) 0.0478(17) Uani 0.5 1 d D U P A 1
H38a H 0.845491 0.381773 0.633278 0.057 Uiso 0.5 1 calc R . P A 1
H38b H 0.808655 0.436998 0.530151 0.057 Uiso 0.5 1 calc R . P A 1
C38* C 0.8536(7) 0.4171(6) 0.6744(5) 0.0472(17) Uani 0.5 1 d D U P A 2
H38c H 0.864369 0.417733 0.732796 0.057 Uiso 0.5 1 calc R . P A 2
H38d H 0.924775 0.351869 0.668907 0.057 Uiso 0.5 1 calc R . P A 2
C39 C 0.8444(14) 0.5383(10) 0.5753(7) 0.041(2) Uani 0.5 1 d D U P A 1
C39* C 0.8616(12) 0.5197(8) 0.6061(6) 0.036(2) Uani 0.5 1 d D U P A 2
C40 C 0.891(3) 0.6014(18) 0.5704(14) 0.044(4) Uani 0.5 1 d D U P A 1
H40 H 0.929024 0.652214 0.566385 0.053 Uiso 0.5 1 calc R . P A 1
C40* C 0.870(3) 0.6035(15) 0.5571(12) 0.042(3) Uani 0.5 1 d D U P A 2
H40* H 0.876656 0.671191 0.517471 0.051 Uiso 0.5 1 calc R . P A 2
P1 P 0.80039(7) 0.21270(6) 0.94623(5) 0.02430(16) Uani 1 1 d . . . . .
F1 F 0.8809(2) 0.08310(17) 0.99572(18) 0.0551(6) Uani 1 1 d . . . . .
F2 F 0.8376(2) 0.2340(2) 1.02649(14) 0.0527(6) Uani 1 1 d . . . . .
F3 F 0.7230(2) 0.34292(18) 0.90128(19) 0.0680(8) Uani 1 1 d . . . . .
F4 F 0.68097(19) 0.19316(18) 0.99772(17) 0.0547(6) Uani 1 1 d . . . . .
F5 F 0.9245(2) 0.2294(2) 0.90140(17) 0.0604(7) Uani 1 1 d . . . . .
F6 F 0.7692(3) 0.1878(3) 0.86872(17) 0.0859(10) Uani 1 1 d . . . . .
P2 P 0.21753(8) 0.72314(7) 0.62604(5) 0.02993(18) Uani 1 1 d . . . . .
F7 F 0.1116(2) 0.6955(2) 0.59540(14) 0.0535(6) Uani 1 1 d . . . . .
F8 F 0.2936(2) 0.7162(2) 0.54062(14) 0.0572(6) Uani 1 1 d . . . . .
F9 F 0.1396(2) 0.85303(19) 0.57360(18) 0.0681(8) Uani 1 1 d . . . . .
F10 F 0.14030(17) 0.73130(15) 0.71187(13) 0.0355(4) Uani 1 1 d . . . . .
F11 F 0.32290(19) 0.7490(2) 0.65955(16) 0.0515(6) Uani 1 1 d . . . . .
F12 F 0.29282(19) 0.59254(17) 0.67909(13) 0.0424(5) Uani 1 1 d . . . . .
O1 O 0.5935(2) 0.76812(19) 0.29844(15) 0.0342(5) Uani 1 1 d . . . . .
C41 C 0.3730(4) 0.8735(3) 0.2692(3) 0.0516(10) Uani 1 1 d . . . . .
H41a H 0.391047 0.912820 0.208825 0.077 Uiso 1 1 calc GR . . . .
H41b H 0.371985 0.914712 0.305596 0.077 Uiso 1 1 calc GR . . . .
H41c H 0.290311 0.868364 0.269431 0.077 Uiso 1 1 calc GR . . . .
C42 C 0.4725(4) 0.7596(3) 0.3051(3) 0.0484(9) Uani 1 1 d . . . . .
H42a H 0.458058 0.721126 0.367301 0.058 Uiso 1 1 calc R . . . .
H42b H 0.469513 0.715444 0.271517 0.058 Uiso 1 1 calc R . . . .
C43 C 0.6930(4) 0.6633(3) 0.3382(3) 0.0530(10) Uani 1 1 d . . . . .
H43a H 0.693176 0.611184 0.311527 0.064 Uiso 1 1 calc R . . . .
H43b H 0.680159 0.631226 0.401781 0.064 Uiso 1 1 calc R . . . .
C44 C 0.8171(4) 0.6776(3) 0.3255(3) 0.0497(10) Uani 1 1 d . . . . .
H44a H 0.830062 0.708227 0.262468 0.075 Uiso 1 1 calc GR . . . .
H44b H 0.885838 0.605038 0.353366 0.075 Uiso 1 1 calc GR . . . .
H44c H 0.816633 0.729029 0.352188 0.075 Uiso 1 1 calc GR . . . .


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 2.080(2) . ?
Ru1 N2 2.073(2) . ?
Ru1 N3 2.068(2) . ?
Ru1 N4 2.076(2) . ?
Ru1 N5 2.027(2) . ?
Ru1 N6 2.031(2) . ?
N1 C1 1.379(3) . ?
N1 C9 1.345(3) . ?
N2 C10 1.348(3) . ?
N2 C18 1.376(3) . ?
N3 C24 1.366(3) . ?
N3 C28 1.345(3) . ?
N4 C19 1.346(3) . ?
N4 C23 1.354(3) . ?
N5 C29 1.137(3) . ?
N6 C35 1.135(4) . ?
C1 C2 1.412(4) . ?
C1 C6 1.422(3) . ?
C2 C3 1.368(4) . ?
C3 C4 1.418(4) . ?
C4 C5 1.357(4) . ?
C5 C6 1.414(4) . ?
C6 C7 1.406(4) . ?
C7 C8 1.364(4) . ?
C8 C9 1.404(3) . ?
C9 C10 1.475(4) . ?
C10 C11 1.414(4) . ?
C11 C12 1.363(4) . ?
C12 C13 1.412(4) . ?
C13 C14 1.415(4) . ?
C13 C18 1.423(4) . ?
C14 C15 1.370(4) . ?
C15 C16 1.408(4) . ?
C16 C17 1.372(4) . ?
C17 C18 1.414(3) . ?
C19 C20 1.385(4) . ?
C20 C21 1.369(5) . ?
C21 C22 1.383(4) . ?
C22 C23 1.391(4) . ?
C23 C24 1.475(4) . ?
C24 C25 1.381(4) . ?
C25 C26 1.382(4) . ?
C26 C27 1.381(4) . ?
C27 C28 1.386(4) . ?
C29 C30 1.464(4) . ?
C30 C31 1.528(4) . ?
C31 C32 1.531(4) . ?
C32 C33 1.471(4) . ?
C33 C34 1.182(4) . ?
C35 C36 1.489(7) . ?
C35 C36* 1.487(7) . ?
C36 C37 1.561(8) . ?
C36* C37* 1.562(7) . ?
C37 C38 1.540(8) . ?
C37* C38* 1.492(7) . ?
C38 C39 1.473(7) . ?
C38* C39* 1.476(7) . ?
C39 C40 1.177(8) . ?
C39* C40* 1.175(8) . ?
P1 F1 1.591(2) . ?
P1 F2 1.601(2) . ?
P1 F3 1.583(2) . ?
P1 F4 1.594(2) . ?
P1 F5 1.593(2) . ?
P1 F6 1.561(2) . ?
P2 F7 1.594(2) . ?
P2 F8 1.594(2) . ?
P2 F9 1.595(2) . ?
P2 F10 1.609(2) . ?
P2 F11 1.596(2) . ?
P2 F12 1.599(2) . ?
O1 C42 1.429(4) . ?
O1 C43 1.415(4) . ?
C41 C42 1.483(5) . ?
C43 C44 1.498(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N1 77.82(8) . . ?
N2 Ru1 N4 96.21(8) . . ?
N3 Ru1 N1 93.25(8) . . ?
N3 Ru1 N2 88.84(8) . . ?
N3 Ru1 N4 78.78(8) . . ?
N4 Ru1 N1 170.23(8) . . ?
N5 Ru1 N1 92.79(8) . . ?
N5 Ru1 N2 95.96(8) . . ?
N5 Ru1 N3 172.97(8) . . ?
N5 Ru1 N4 95.55(8) . . ?
N5 Ru1 N6 90.15(9) . . ?
N6 Ru1 N1 96.60(8) . . ?
N6 Ru1 N2 171.88(8) . . ?
N6 Ru1 N3 85.57(9) . . ?
N6 Ru1 N4 88.49(8) . . ?
C1 N1 Ru1 129.67(16) . . ?
C9 N1 Ru1 111.12(16) . . ?
C9 N1 C1 118.8(2) . . ?
C10 N2 Ru1 110.47(16) . . ?
C10 N2 C18 118.3(2) . . ?
C18 N2 Ru1 130.53(16) . . ?
C24 N3 Ru1 115.26(17) . . ?
C28 N3 Ru1 126.14(18) . . ?
C28 N3 C24 118.2(2) . . ?
C19 N4 Ru1 126.23(18) . . ?
C19 N4 C23 118.2(2) . . ?
C23 N4 Ru1 115.47(17) . . ?
C29 N5 Ru1 174.1(2) . . ?
C35 N6 Ru1 173.6(2) . . ?
N1 C1 C2 120.6(2) . . ?
N1 C1 C6 120.3(2) . . ?
C2 C1 C6 119.0(2) . . ?
C3 C2 C1 120.4(2) . . ?
C2 C3 C4 120.6(3) . . ?
C5 C4 C3 119.8(3) . . ?
C4 C5 C6 121.2(3) . . ?
C5 C6 C1 118.8(2) . . ?
C7 C6 C1 118.7(2) . . ?
C7 C6 C5 122.5(2) . . ?
C8 C7 C6 120.0(2) . . ?
C7 C8 C9 119.0(2) . . ?
N1 C9 C8 122.7(2) . . ?
N1 C9 C10 115.2(2) . . ?
C8 C9 C10 121.9(2) . . ?
N2 C10 C9 114.4(2) . . ?
N2 C10 C11 122.3(2) . . ?
C11 C10 C9 123.0(2) . . ?
C12 C11 C10 119.2(2) . . ?
C11 C12 C13 119.8(2) . . ?
C12 C13 C14 122.3(2) . . ?
C12 C13 C18 118.3(2) . . ?
C14 C13 C18 119.4(2) . . ?
C15 C14 C13 120.4(2) . . ?
C14 C15 C16 119.9(3) . . ?
C17 C16 C15 121.1(3) . . ?
C16 C17 C18 120.1(2) . . ?
N2 C18 C13 121.0(2) . . ?
N2 C18 C17 120.1(2) . . ?
C17 C18 C13 118.8(2) . . ?
N4 C19 C20 122.3(3) . . ?
C21 C20 C19 119.6(3) . . ?
C20 C21 C22 118.9(3) . . ?
C21 C22 C23 119.3(3) . . ?
N4 C23 C22 121.7(3) . . ?
N4 C23 C24 114.9(2) . . ?
C22 C23 C24 123.4(3) . . ?
N3 C24 C23 115.1(2) . . ?
N3 C24 C25 121.5(2) . . ?
C25 C24 C23 123.4(2) . . ?
C24 C25 C26 119.7(3) . . ?
C27 C26 C25 119.1(3) . . ?
C26 C27 C28 118.9(3) . . ?
N3 C28 C27 122.6(3) . . ?
N5 C29 C30 177.1(3) . . ?
C29 C30 C31 109.9(2) . . ?
C30 C31 C32 111.9(2) . . ?
C33 C32 C31 113.2(2) . . ?
C34 C33 C32 179.4(3) . . ?
N6 C35 C36 169.9(4) . . ?
N6 C35 C36* 165.5(5) . . ?
C35 C36 C37 111.9(6) . . ?
C35 C36* C37* 108.2(5) . . ?
C38 C37 C36 115.3(7) . . ?
C38* C37* C36* 114.6(5) . . ?
C39 C38 C37 112.7(9) . . ?
C39* C38* C37* 114.6(7) . . ?
C40 C39 C38 175.2(19) . . ?
C40* C39* C38* 174.6(15) . . ?
F1 P1 F2 88.48(14) . . ?
F1 P1 F4 88.19(12) . . ?
F1 P1 F5 89.90(13) . . ?
F3 P1 F1 176.73(15) . . ?
F3 P1 F2 88.27(14) . . ?
F3 P1 F4 92.00(14) . . ?
F3 P1 F5 89.70(14) . . ?
F4 P1 F2 88.75(13) . . ?
F5 P1 F2 87.60(13) . . ?
F5 P1 F4 175.92(15) . . ?
F6 P1 F1 89.53(16) . . ?
F6 P1 F2 177.71(18) . . ?
F6 P1 F3 93.72(17) . . ?
F6 P1 F4 92.33(16) . . ?
F6 P1 F5 91.26(16) . . ?
F7 P2 F8 90.60(13) . . ?
F7 P2 F9 89.51(14) . . ?
F7 P2 F10 89.52(12) . . ?
F7 P2 F11 178.38(13) . . ?
F7 P2 F12 89.47(12) . . ?
F8 P2 F9 89.80(15) . . ?
F8 P2 F10 179.50(13) . . ?
F8 P2 F11 90.77(12) . . ?
F8 P2 F12 90.90(13) . . ?
F9 P2 F10 89.72(13) . . ?
F9 P2 F11 91.36(14) . . ?
F9 P2 F12 178.77(13) . . ?
F11 P2 F10 89.12(11) . . ?
F11 P2 F12 89.64(13) . . ?
F12 P2 F10 89.58(10) . . ?
C43 O1 C42 112.4(3) . . ?
O1 C42 C41 108.9(3) . . ?
O1 C43 C44 109.6(3) . . ?
####################################################################### 
# 
# 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_9721
_database_code_depnum_ccdc_archive 'CCDC 1875401'
_audit_update_record             
;
2018-10-25 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;

# Ru(biq)2(4-pentynenitrile)2

#  Crystallographer: Patrick J. Carroll

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C46 H34 F12 N6 P2 Ru'
_chemical_formula_weight         1061.80

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'
N N 0.0061 0.0033 '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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c     '
_symmetry_Int_Tables_number      14

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

_cell_length_a                   11.1852(6)
_cell_length_b                   16.4112(10)
_cell_length_c                   23.1159(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.108(3)
_cell_angle_gamma                90.00
_cell_volume                     4219.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.31
_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_T_max  0.7456
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            88028
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         27.52
_reflns_number_total             9685
_reflns_number_gt                6260
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0744P)²+16.0979P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9685
_refine_ls_number_parameters     623
_refine_ls_number_restraints     473
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1676
_refine_ls_wR_factor_gt          0.1435
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.43347(3) 0.24845(2) 0.386782(14) 0.01759(11) Uani 1 1 d . . .
N1 N 0.5386(3) 0.3165(2) 0.33467(15) 0.0202(8) Uani 1 1 d . . .
N2 N 0.3101(4) 0.2772(2) 0.31507(16) 0.0228(8) Uani 1 1 d . . .
N3 N 0.5735(4) 0.2142(2) 0.44927(16) 0.0221(8) Uani 1 1 d . . .
N4 N 0.5071(3) 0.1486(2) 0.34806(15) 0.0203(8) Uani 1 1 d . . .
N5 N 0.3318(3) 0.1740(2) 0.43330(16) 0.0213(8) Uani 1 1 d . . .
N6 N 0.3824(4) 0.3561(3) 0.42079(17) 0.0261(9) Uani 1 1 d . . .
C1 C 0.6514(4) 0.3488(3) 0.34970(19) 0.0225(10) Uani 1 1 d . . .
C2 C 0.6937(4) 0.3641(3) 0.4083(2) 0.0248(10) Uani 1 1 d . . .
H2 H 0.6451 0.3527 0.4375 0.033 Uiso 1 1 calc R . .
C3 C 0.8053(5) 0.3956(3) 0.4223(2) 0.0295(11) Uani 1 1 d . . .
H3 H 0.8322 0.4047 0.4612 0.039 Uiso 1 1 calc R . .
C4 C 0.8811(5) 0.4147(4) 0.3796(2) 0.0357(13) Uani 1 1 d . . .
H4 H 0.9579 0.4351 0.3903 0.047 Uiso 1 1 calc R . .
C5 C 0.8417(5) 0.4033(3) 0.3224(2) 0.0327(12) Uani 1 1 d . . .
H5 H 0.8914 0.4169 0.2940 0.043 Uiso 1 1 calc R . .
C6 C 0.7248(5) 0.3707(3) 0.3055(2) 0.0266(11) Uani 1 1 d . . .
C7 C 0.6772(5) 0.3639(3) 0.2467(2) 0.0309(12) Uani 1 1 d . . .
H7 H 0.7250 0.3753 0.2171 0.041 Uiso 1 1 calc R . .
C8 C 0.5618(5) 0.3409(3) 0.2338(2) 0.0285(11) Uani 1 1 d . . .
H8 H 0.5280 0.3405 0.1953 0.038 Uiso 1 1 calc R . .
C9 C 0.4920(4) 0.3173(3) 0.27847(19) 0.0228(10) Uani 1 1 d . . .
C10 C 0.3645(4) 0.2971(3) 0.26754(19) 0.0245(10) Uani 1 1 d . . .
C11 C 0.3007(5) 0.2999(3) 0.2115(2) 0.0321(12) Uani 1 1 d . . .
H11 H 0.3401 0.3146 0.1796 0.043 Uiso 1 1 calc R . .
C12 C 0.1829(5) 0.2812(4) 0.2042(2) 0.0361(13) Uani 1 1 d . . .
H12 H 0.1415 0.2808 0.1671 0.048 Uiso 1 1 calc R . .
C13 C 0.1222(5) 0.2622(3) 0.2529(2) 0.0348(13) Uani 1 1 d . . .
C14 C -0.0011(5) 0.2405(4) 0.2473(3) 0.0412(14) Uani 1 1 d . . .
H14 H -0.0439 0.2364 0.2107 0.055 Uiso 1 1 calc R . .
C15 C -0.0565(6) 0.2255(4) 0.2957(3) 0.0489(17) Uani 1 1 d . . .
H15 H -0.1361 0.2082 0.2920 0.065 Uiso 1 1 calc R . .
C16 C 0.0058(5) 0.2361(4) 0.3518(3) 0.0398(14) Uani 1 1 d . . .
H16 H -0.0352 0.2304 0.3845 0.053 Uiso 1 1 calc R . .
C17 C 0.1260(5) 0.2547(3) 0.3583(2) 0.0306(11) Uani 1 1 d . . .
H17 H 0.1666 0.2602 0.3953 0.041 Uiso 1 1 calc R . .
C18 C 0.1874(5) 0.2653(3) 0.3092(2) 0.0269(11) Uani 1 1 d . . .
C19 C 0.5921(5) 0.2386(3) 0.50720(19) 0.0251(11) Uani 1 1 d . . .
C20 C 0.4991(5) 0.2756(3) 0.5341(2) 0.0281(11) Uani 1 1 d . . .
H20 H 0.4242 0.2836 0.5133 0.037 Uiso 1 1 calc R . .
C21 C 0.5189(6) 0.3002(3) 0.5916(2) 0.0354(13) Uani 1 1 d . . .
H21 H 0.4570 0.3242 0.6094 0.047 Uiso 1 1 calc R . .
C22 C 0.6316(6) 0.2889(4) 0.6231(2) 0.0405(14) Uani 1 1 d . . .
H22 H 0.6450 0.3078 0.6611 0.054 Uiso 1 1 calc R . .
C23 C 0.7210(5) 0.2512(4) 0.5989(2) 0.0378(13) Uani 1 1 d . . .
H23 H 0.7946 0.2431 0.6209 0.050 Uiso 1 1 calc R . .
C24 C 0.7050(5) 0.2234(3) 0.5401(2) 0.0301(12) Uani 1 1 d . . .
C25 C 0.7952(5) 0.1822(3) 0.5136(2) 0.0342(13) Uani 1 1 d . . .
H25 H 0.8709 0.1744 0.5336 0.045 Uiso 1 1 calc R . .
C26 C 0.7705(5) 0.1539(3) 0.4585(2) 0.0300(11) Uani 1 1 d . . .
H26 H 0.8275 0.1235 0.4414 0.040 Uiso 1 1 calc R . .
C27 C 0.6576(4) 0.1707(3) 0.4270(2) 0.0237(10) Uani 1 1 d . . .
C28 C 0.6235(4) 0.1368(3) 0.3686(2) 0.0228(10) Uani 1 1 d . . .
C29 C 0.7030(5) 0.0944(3) 0.3368(2) 0.0307(12) Uani 1 1 d . . .
H29 H 0.7822 0.0863 0.3525 0.041 Uiso 1 1 calc R . .
C30 C 0.6647(5) 0.0650(3) 0.2830(2) 0.0336(12) Uani 1 1 d . . .
H30 H 0.7189 0.0404 0.2605 0.045 Uiso 1 1 calc R . .
C31 C 0.5435(5) 0.0720(3) 0.2616(2) 0.0275(11) Uani 1 1 d . . .
C32 C 0.4958(5) 0.0430(3) 0.2058(2) 0.0330(12) Uani 1 1 d . . .
H32 H 0.5471 0.0198 0.1812 0.044 Uiso 1 1 calc R . .
C33 C 0.3772(5) 0.0488(3) 0.1882(2) 0.0334(13) Uani 1 1 d . . .
H33 H 0.3481 0.0335 0.1506 0.044 Uiso 1 1 calc R . .
C34 C 0.2970(5) 0.0778(3) 0.2266(2) 0.0294(11) Uani 1 1 d . . .
H34 H 0.2147 0.0773 0.2152 0.039 Uiso 1 1 calc R . .
C35 C 0.3391(4) 0.1066(3) 0.2804(2) 0.0246(10) Uani 1 1 d . . .
H35 H 0.2852 0.1240 0.3059 0.033 Uiso 1 1 calc R . .
C36 C 0.4634(4) 0.1102(3) 0.29740(19) 0.0201(9) Uani 1 1 d . . .
C37 C 0.2863(4) 0.1324(3) 0.46329(19) 0.0237(10) Uani 1 1 d . . .
C38 C 0.2305(5) 0.0803(3) 0.5044(2) 0.0313(12) Uani 1 1 d . . .
H38a H 0.2407 0.0236 0.4939 0.042 Uiso 1 1 calc R . .
H38b H 0.1450 0.0916 0.5015 0.042 Uiso 1 1 calc R . .
C39 C 0.2850(5) 0.0935(4) 0.5673(2) 0.0337(12) Uani 1 1 d . . .
H39a H 0.2771 0.1506 0.5771 0.045 Uiso 1 1 calc R . .
H39b H 0.2396 0.0620 0.5929 0.045 Uiso 1 1 calc R . .
C40 C 0.4137(5) 0.0701(3) 0.5779(2) 0.0330(12) Uani 1 1 d . . .
C41 C 0.5167(6) 0.0519(4) 0.5868(3) 0.0404(14) Uani 1 1 d . . .
H41 H 0.5974 0.0377 0.5939 0.054 Uiso 1 1 calc R . .
C42 C 0.3573(5) 0.4198(3) 0.4331(2) 0.0318(12) Uani 1 1 d . . .
C43 C 0.3270(5) 0.5043(3) 0.4459(3) 0.0382(13) Uani 1 1 d . . .
H43a H 0.3803 0.5406 0.4277 0.051 Uiso 1 1 calc R . .
H43b H 0.3398 0.5130 0.4876 0.051 Uiso 1 1 calc R . .
C44 C 0.1966(6) 0.5252(4) 0.4242(3) 0.0451(15) Uani 1 1 d . . .
H44a H 0.1435 0.4946 0.4466 0.060 Uiso 1 1 calc R . .
H44b H 0.1832 0.5827 0.4309 0.060 Uiso 1 1 calc R . .
C45 C 0.1652(6) 0.5072(4) 0.3612(3) 0.0488(16) Uani 1 1 d . . .
C46 C 0.1360(6) 0.4918(6) 0.3139(3) 0.071(3) Uani 1 1 d . . .
H46 H 0.1121 0.4792 0.2751 0.095 Uiso 1 1 calc R . .
P1 P 0.04497(9) -0.02662(7) 0.36058(4) 0.0273(3) Uani 1 1 d GU . .
F1 F -0.08338(11) -0.03106(13) 0.33035(9) 0.0459(8) Uani 1 1 d GU . .
F2 F 0.00683(19) -0.07675(16) 0.41132(8) 0.0902(17) Uani 1 1 d GU . .
F3 F 0.17331(11) -0.02217(14) 0.39082(9) 0.0518(9) Uani 1 1 d GU . .
F4 F 0.0831(2) 0.02352(16) 0.30985(8) 0.0783(14) Uani 1 1 d GU . .
F5 F 0.07660(19) -0.10509(11) 0.32988(11) 0.0767(14) Uani 1 1 d GU . .
F6 F 0.01333(19) 0.05186(11) 0.39128(11) 0.0738(13) Uani 1 1 d GU . .
P2 P 0.1192(3) 0.3523(2) 0.54759(15) 0.0385(10) Uani 0.55 1 d PGU . .
F7 F 0.0511(5) 0.4311(2) 0.5306(3) 0.066(2) Uani 0.55 1 d PGU . .
F8 F 0.1198(7) 0.3743(4) 0.61194(16) 0.080(2) Uani 0.55 1 d PGU . .
F9 F 0.1873(5) 0.2736(3) 0.5645(3) 0.082(2) Uani 0.55 1 d PGU . .
F10 F 0.1186(6) 0.3303(4) 0.48324(16) 0.088(2) Uani 0.55 1 d PGU . .
F11 F -0.0003(4) 0.3076(3) 0.5494(3) 0.088(2) Uani 0.55 1 d PGU . .
F12 F 0.2387(4) 0.3971(4) 0.5458(4) 0.076(2) Uani 0.55 1 d PGU . .
P2' P 0.1360(4) 0.3399(3) 0.55373(19) 0.0432(12) Uani 0.45 1 d PGU . .
F7' F 0.0374(6) 0.3805(4) 0.5126(3) 0.076(2) Uani 0.45 1 d PGU . .
F8' F 0.0964(8) 0.3891(6) 0.6046(3) 0.083(3) Uani 0.45 1 d PGU . .
F9' F 0.2346(5) 0.2993(4) 0.5949(3) 0.059(2) Uani 0.45 1 d PGU . .
F10' F 0.1755(8) 0.2907(5) 0.5029(2) 0.091(3) Uani 0.45 1 d PGU . .
F11' F 0.0486(6) 0.2719(5) 0.5660(4) 0.094(3) Uani 0.45 1 d PGU . .
F12' F 0.2234(7) 0.4079(4) 0.5415(4) 0.084(2) Uani 0.45 1 d PGU . .


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 N6 2.039(4) . ?
Ru1 N5 2.050(4) . ?
Ru1 N4 2.079(4) . ?
Ru1 N3 2.091(4) . ?
Ru1 N1 2.093(4) . ?
Ru1 N2 2.095(4) . ?
N1 C9 1.347(6) . ?
N1 C1 1.378(6) . ?
N2 C10 1.351(6) . ?
N2 C18 1.379(6) . ?
N3 C27 1.328(6) . ?
N3 C19 1.392(6) . ?
N4 C28 1.351(6) . ?
N4 C36 1.374(6) . ?
N5 C37 1.132(6) . ?
N6 C42 1.127(7) . ?
C1 C2 1.410(6) . ?
C1 C6 1.424(6) . ?
C2 C3 1.357(7) . ?
C3 C4 1.404(7) . ?
C4 C5 1.362(8) . ?
C5 C6 1.429(7) . ?
C6 C7 1.409(7) . ?
C7 C8 1.347(7) . ?
C8 C9 1.413(6) . ?
C9 C10 1.459(7) . ?
C10 C11 1.412(6) . ?
C11 C12 1.346(8) . ?
C12 C13 1.408(8) . ?
C13 C14 1.417(8) . ?
C13 C18 1.425(7) . ?
C14 C15 1.357(9) . ?
C15 C16 1.415(9) . ?
C16 C17 1.371(8) . ?
C17 C18 1.398(7) . ?
C19 C20 1.407(7) . ?
C19 C24 1.425(7) . ?
C20 C21 1.383(7) . ?
C21 C22 1.399(8) . ?
C22 C23 1.348(9) . ?
C23 C24 1.426(7) . ?
C24 C25 1.409(8) . ?
C25 C26 1.356(7) . ?
C26 C27 1.415(7) . ?
C27 C28 1.472(7) . ?
C28 C29 1.398(7) . ?
C29 C30 1.361(8) . ?
C30 C31 1.397(8) . ?
C31 C32 1.426(7) . ?
C31 C36 1.427(6) . ?
C32 C33 1.349(8) . ?
C33 C34 1.410(7) . ?
C34 C35 1.368(7) . ?
C35 C36 1.405(7) . ?
C37 C38 1.466(7) . ?
C38 C39 1.531(7) . ?
C39 C40 1.485(8) . ?
C40 C41 1.186(8) . ?
C42 C43 1.465(8) . ?
C43 C44 1.530(9) . ?
C44 C45 1.489(9) . ?
C45 C46 1.137(9) . ?
P1 F6 1.5299 . ?
P1 F4 1.5300 . ?
P1 F5 1.5300 . ?
P1 F3 1.5300 . ?
P1 F1 1.5300 . ?
P1 F2 1.5300 . ?
P2 F7' 1.244(7) . ?
P2 F8' 1.496(8) . ?
P2 F12' 1.499(9) . ?
P2 F11 1.5299 . ?
P2 F12 1.5300 . ?
P2 F9 1.5300 . ?
P2 F7 1.5301 . ?
P2 F8 1.5301 . ?
P2 F10 1.5301 . ?
P2 F11' 1.618(8) . ?
P2 F10' 1.621(8) . ?
P2 F9' 1.821(7) . ?
F7 F7' 0.935(9) . ?
F7 P2' 1.822(7) . ?
F8 P2' 1.488(7) . ?
F9 F9' 0.934(9) . ?
F9 P2' 1.244(7) . ?
F9 F10' 1.446(9) . ?
F9 F11' 1.556(10) . ?
F10 F10' 0.986(8) . ?
F10 F7' 1.447(9) . ?
F10 P2' 1.628(7) . ?
F11 F11' 0.863(9) . ?
F11 F7' 1.552(10) . ?
F11 P2' 1.608(8) . ?
F12 P2' 1.510(9) . ?
P2' F12' 1.5299 . ?
P2' F8' 1.5300 . ?
P2' F7' 1.5300 . ?
P2' F10' 1.5300 . ?
P2' F9' 1.5301 . ?
P2' F11' 1.5301 . ?

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
N6 Ru1 N5 96.89(16) . . ?
N6 Ru1 N4 171.36(16) . . ?
N5 Ru1 N4 91.35(15) . . ?
N6 Ru1 N3 100.73(16) . . ?
N5 Ru1 N3 83.92(15) . . ?
N4 Ru1 N3 77.51(15) . . ?
N6 Ru1 N1 87.57(15) . . ?
N5 Ru1 N1 175.32(15) . . ?
N4 Ru1 N1 84.25(15) . . ?
N3 Ru1 N1 96.64(15) . . ?
N6 Ru1 N2 85.51(16) . . ?
N5 Ru1 N2 101.18(15) . . ?
N4 Ru1 N2 95.44(15) . . ?
N3 Ru1 N2 171.49(15) . . ?
N1 Ru1 N2 77.72(15) . . ?
C9 N1 C1 119.3(4) . . ?
C9 N1 Ru1 112.1(3) . . ?
C1 N1 Ru1 128.0(3) . . ?
C10 N2 C18 119.0(4) . . ?
C10 N2 Ru1 112.5(3) . . ?
C18 N2 Ru1 127.6(3) . . ?
C27 N3 C19 119.1(4) . . ?
C27 N3 Ru1 112.7(3) . . ?
C19 N3 Ru1 127.8(3) . . ?
C28 N4 C36 118.4(4) . . ?
C28 N4 Ru1 111.9(3) . . ?
C36 N4 Ru1 127.4(3) . . ?
C37 N5 Ru1 172.6(4) . . ?
C42 N6 Ru1 171.2(4) . . ?
N1 C1 C2 121.1(4) . . ?
N1 C1 C6 119.9(4) . . ?
C2 C1 C6 119.0(5) . . ?
C3 C2 C1 120.2(5) . . ?
C2 C3 C4 121.8(5) . . ?
C5 C4 C3 119.7(5) . . ?
C4 C5 C6 120.6(5) . . ?
C7 C6 C1 119.0(5) . . ?
C7 C6 C5 122.2(5) . . ?
C1 C6 C5 118.6(4) . . ?
C8 C7 C6 119.3(5) . . ?
C7 C8 C9 120.4(5) . . ?
N1 C9 C8 121.3(5) . . ?
N1 C9 C10 115.8(4) . . ?
C8 C9 C10 122.8(4) . . ?
N2 C10 C11 121.8(5) . . ?
N2 C10 C9 115.5(4) . . ?
C11 C10 C9 122.7(4) . . ?
C12 C11 C10 120.0(5) . . ?
C11 C12 C13 120.0(5) . . ?
C12 C13 C14 122.1(5) . . ?
C12 C13 C18 118.6(5) . . ?
C14 C13 C18 119.3(5) . . ?
C15 C14 C13 119.8(6) . . ?
C14 C15 C16 120.6(6) . . ?
C17 C16 C15 120.6(6) . . ?
C16 C17 C18 120.0(5) . . ?
N2 C18 C17 120.6(4) . . ?
N2 C18 C13 120.1(5) . . ?
C17 C18 C13 119.3(5) . . ?
N3 C19 C20 120.5(4) . . ?
N3 C19 C24 119.8(5) . . ?
C20 C19 C24 119.6(4) . . ?
C21 C20 C19 120.0(5) . . ?
C20 C21 C22 120.3(6) . . ?
C23 C22 C21 120.8(5) . . ?
C22 C23 C24 121.2(5) . . ?
C25 C24 C19 119.1(5) . . ?
C25 C24 C23 123.0(5) . . ?
C19 C24 C23 117.9(5) . . ?
C26 C25 C24 119.3(5) . . ?
C25 C26 C27 119.8(5) . . ?
N3 C27 C26 122.4(4) . . ?
N3 C27 C28 115.6(4) . . ?
C26 C27 C28 121.9(5) . . ?
N4 C28 C29 121.9(4) . . ?
N4 C28 C27 114.5(4) . . ?
C29 C28 C27 123.5(5) . . ?
C30 C29 C28 120.1(5) . . ?
C29 C30 C31 119.5(5) . . ?
C30 C31 C32 123.2(5) . . ?
C30 C31 C36 118.5(4) . . ?
C32 C31 C36 118.3(5) . . ?
C33 C32 C31 120.7(5) . . ?
C32 C33 C34 120.4(5) . . ?
C35 C34 C33 120.6(5) . . ?
C34 C35 C36 120.2(5) . . ?
N4 C36 C35 120.6(4) . . ?
N4 C36 C31 120.4(4) . . ?
C35 C36 C31 119.0(4) . . ?
N5 C37 C38 177.4(5) . . ?
C37 C38 C39 112.2(4) . . ?
C40 C39 C38 113.7(4) . . ?
C41 C40 C39 179.3(7) . . ?
N6 C42 C43 176.7(6) . . ?
C42 C43 C44 112.3(5) . . ?
C45 C44 C43 113.2(5) . . ?
C46 C45 C44 176.6(7) . . ?
F6 P1 F4 90.0 . . ?
F6 P1 F5 180.0 . . ?
F4 P1 F5 90.0 . . ?
F6 P1 F3 90.0 . . ?
F4 P1 F3 90.0 . . ?
F5 P1 F3 90.0 . . ?
F6 P1 F1 90.0 . . ?
F4 P1 F1 90.0 . . ?
F5 P1 F1 90.0 . . ?
F3 P1 F1 180.0 . . ?
F6 P1 F2 90.0 . . ?
F4 P1 F2 180.0 . . ?
F5 P1 F2 90.0 . . ?
F3 P1 F2 90.0 . . ?
F1 P1 F2 90.0 . . ?
F7' P2 F8' 103.9(5) . . ?
F7' P2 F12' 103.8(5) . . ?
F8' P2 F12' 92.5(4) . . ?
F7' P2 F11 67.1(5) . . ?
F8' P2 F11 86.5(7) . . ?
F12' P2 F11 170.2(5) . . ?
F7' P2 F12 112.9(5) . . ?
F8' P2 F12 93.5(7) . . ?
F12' P2 F12 9.8(5) . . ?
F11 P2 F12 180.0 . . ?
F7' P2 F9 142.4(4) . . ?
F8' P2 F9 104.0(5) . . ?
F12' P2 F9 99.6(5) . . ?
F11 P2 F9 90.0 . . ?
F12 P2 F9 90.0 . . ?
F7' P2 F7 37.6(4) . . ?
F8' P2 F7 76.0(5) . . ?
F12' P2 F7 80.3(5) . . ?
F11 P2 F7 90.0 . . ?
F12 P2 F7 90.0 . . ?
F9 P2 F7 180.0 . . ?
F7' P2 F8 118.1(5) . . ?
F8' P2 F8 14.5(4) . . ?
F12' P2 F8 91.4(7) . . ?
F11 P2 F8 90.0 . . ?
F12 P2 F8 90.0 . . ?
F9 P2 F8 90.0 . . ?
F7 P2 F8 90.0 . . ?
F7' P2 F10 61.9(5) . . ?
F8' P2 F10 165.5(4) . . ?
F12' P2 F10 88.5(7) . . ?
F11 P2 F10 90.0 . . ?
F12 P2 F10 90.0 . . ?
F9 P2 F10 90.0 . . ?
F7 P2 F10 90.0 . . ?
F8 P2 F10 180.0 . . ?
F7' P2 F11' 97.4(5) . . ?
F8' P2 F11' 87.9(5) . . ?
F12' P2 F11' 158.1(5) . . ?
F11 P2 F11' 31.7(3) . . ?
F12 P2 F11' 148.3(3) . . ?
F9 P2 F11' 59.1(4) . . ?
F7 P2 F11' 120.9(4) . . ?
F8 P2 F11' 83.6(5) . . ?
F10 P2 F11' 96.4(5) . . ?
F7' P2 F10' 97.2(4) . . ?
F8' P2 F10' 158.1(5) . . ?
F12' P2 F10' 87.7(5) . . ?
F11 P2 F10' 96.8(5) . . ?
F12 P2 F10' 83.2(5) . . ?
F9 P2 F10' 54.5(3) . . ?
F7 P2 F10' 125.5(3) . . ?
F8 P2 F10' 143.7(3) . . ?
F10 P2 F10' 36.3(3) . . ?
F11' P2 F10' 83.8(3) . . ?
F7' P2 F9' 173.2(5) . . ?
F8' P2 F9' 80.8(3) . . ?
F12' P2 F9' 80.7(3) . . ?
F11 P2 F9' 108.7(4) . . ?
F12 P2 F9' 71.3(4) . . ?
F9 P2 F9' 30.8(4) . . ?
F7 P2 F9' 149.2(4) . . ?
F8 P2 F9' 66.4(4) . . ?
F10 P2 F9' 113.6(4) . . ?
F11' P2 F9' 77.7(3) . . ?
F10' P2 F9' 77.7(3) . . ?
F7' F7 P2 54.4(4) . . ?
F7' F7 P2' 57.1(4) . . ?
P2 F7 P2' 2.7(2) . . ?
P2' F8 P2 11.4(3) . . ?
F9' F9 P2' 88.1(7) . . ?
F9' F9 F10' 129.6(10) . . ?
P2' F9 F10' 68.9(4) . . ?
F9' F9 P2 92.1(6) . . ?
P2' F9 P2 4.0(3) . . ?
F10' F9 P2 65.9(3) . . ?
F9' F9 F11' 118.6(9) . . ?
P2' F9 F11' 65.2(4) . . ?
F10' F9 F11' 92.2(4) . . ?
P2 F9 F11' 63.3(3) . . ?
F10' F10 F7' 124.5(7) . . ?
F10' F10 P2 76.9(4) . . ?
F7' F10 P2 49.3(3) . . ?
F10' F10 P2' 66.5(4) . . ?
F7' F10 P2' 59.3(3) . . ?
P2 F10 P2' 10.4(2) . . ?
F11' F11 P2 79.8(6) . . ?
F11' F11 F7' 124.8(8) . . ?
P2 F11 F7' 47.6(3) . . ?
F11' F11 P2' 69.1(5) . . ?
P2 F11 P2' 10.7(3) . . ?
F7' F11 P2' 57.9(3) . . ?
P2' F12 P2 11.4(3) . . ?
F9 P2' F8 104.4(5) . . ?
F9 P2' F12 103.2(5) . . ?
F8 P2' F12 92.4(4) . . ?
F9 P2' F12' 112.7(5) . . ?
F8 P2' F12' 91.9(7) . . ?
F12 P2' F12' 9.8(5) . . ?
F9 P2' F8' 118.2(4) . . ?
F8 P2' F8' 14.5(4) . . ?
F12 P2' F8' 93.0(7) . . ?
F12' P2' F8' 90.0 . . ?
F9 P2' F7' 142.4(4) . . ?
F8 P2' F7' 104.3(4) . . ?
F12 P2' F7' 99.3(5) . . ?
F12' P2' F7' 90.0 . . ?
F8' P2' F7' 90.0 . . ?
F9 P2' F10' 61.8(4) . . ?
F8 P2' F10' 165.5(4) . . ?
F12 P2' F10' 87.1(7) . . ?
F12' P2' F10' 90.0 . . ?
F8' P2' F10' 180.0 . . ?
F7' P2' F10' 90.0 . . ?
F9 P2' F9' 37.6(4) . . ?
F8 P2' F9' 75.7(4) . . ?
F12 P2' F9' 80.7(5) . . ?
F12' P2' F9' 90.0 . . ?
F8' P2' F9' 90.0 . . ?
F7' P2' F9' 180.0 . . ?
F10' P2' F9' 90.0 . . ?
F9 P2' F11' 67.3(5) . . ?
F8 P2' F11' 88.1(7) . . ?
F12 P2' F11' 170.2(5) . . ?
F12' P2' F11' 180.0 . . ?
F8' P2' F11' 90.0 . . ?
F7' P2' F11' 90.0 . . ?
F10' P2' F11' 90.0 . . ?
F9' P2' F11' 90.0 . . ?
F9 P2' F11 97.9(5) . . ?
F8 P2' F11 88.6(5) . . ?
F12 P2' F11 157.9(5) . . ?
F12' P2' F11 148.2(3) . . ?
F8' P2' F11 82.7(5) . . ?
F7' P2' F11 59.2(3) . . ?
F10' P2' F11 97.3(5) . . ?
F9' P2' F11 120.7(3) . . ?
F11' P2' F11 31.8(3) . . ?
F9 P2' F10 96.9(4) . . ?
F8 P2' F10 158.2(5) . . ?
F12 P2' F10 87.1(5) . . ?
F12' P2' F10 84.0(5) . . ?
F8' P2' F10 143.8(3) . . ?
F7' P2' F10 54.4(3) . . ?
F10' P2' F10 36.2(3) . . ?
F9' P2' F10 125.6(3) . . ?
F11' P2' F10 96.0(5) . . ?
F11 P2' F10 83.9(3) . . ?
F9 P2' F7 173.3(5) . . ?
F8 P2' F7 81.0(3) . . ?
F12 P2' F7 80.4(3) . . ?
F12' P2' F7 70.7(4) . . ?
F8' P2' F7 66.9(4) . . ?
F7' P2' F7 30.9(4) . . ?
F10' P2' F7 113.1(4) . . ?
F9' P2' F7 149.1(4) . . ?
F11' P2' F7 109.3(4) . . ?
F11 P2' F7 78.0(3) . . ?
F10 P2' F7 77.5(3) . . ?
F7 F7' P2 88.0(7) . . ?
F7 F7' F10 129.3(10) . . ?
P2 F7' F10 68.8(4) . . ?
F7 F7' P2' 92.1(6) . . ?
P2 F7' P2' 4.1(3) . . ?
F10 F7' P2' 66.2(3) . . ?
F7 F7' F11 118.8(9) . . ?
P2 F7' F11 65.3(4) . . ?
F10 F7' F11 92.3(4) . . ?
P2' F7' F11 62.9(3) . . ?
P2 F8' P2' 11.4(3) . . ?
F9 F9' P2' 54.3(4) . . ?
F9 F9' P2 57.1(4) . . ?
P2' F9' P2 2.8(2) . . ?
F10 F10' F9 124.7(7) . . ?
F10 F10' P2' 77.3(5) . . ?
F9 F10' P2' 49.3(3) . . ?
F10 F10' P2 66.8(4) . . ?
F9 F10' P2 59.5(3) . . ?
P2' F10' P2 10.5(2) . . ?
F11 F11' P2' 79.1(6) . . ?
F11 F11' F9 124.4(8) . . ?
P2' F11' F9 47.5(3) . . ?
F11 F11' P2 68.5(5) . . ?
P2' F11' P2 10.5(3) . . ?
F9 F11' P2 57.6(3) . . ?
P2 F12' P2' 11.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.577
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.120
####################################################################### 
# 
# 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_9724
_database_code_depnum_ccdc_archive 'CCDC 1875402'
_audit_update_record             
;
2018-10-25 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;

# Compound 3: Ru(biq)2(5-hexynenitrile)2

# Crystallographer: Patrick J. Carroll

_audit_creation_date             2018-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C48 H38 N6 Ru, 2(F6 P)'
_chemical_formula_sum            'C48 H38 F12 N6 P2 Ru'
_chemical_formula_weight         1089.85
_chemical_absolute_configuration ad

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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'

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

_cell_length_a                   11.3357(9)
_cell_length_b                   31.071(3)
_cell_length_c                   12.8113(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.628(5)
_cell_angle_gamma                90
_cell_volume                     4448.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            59533
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         1.612
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                17036
_reflns_number_total             19666
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.626
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 
;
 Flack x determined using 6801 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.066(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1243
_refine_ls_number_reflns         19666
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.101
_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)+(0.0764P)²+1.3878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1322
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct

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 0.31093(4) 0.11876(2) 0.38528(4) 0.01455(12) Uani 1 1 d . . . . .
N1 N 0.2676(5) 0.16227(19) 0.4954(4) 0.0168(12) Uani 1 1 d . . . . .
N2 N 0.4462(5) 0.1645(2) 0.3909(4) 0.0158(12) Uani 1 1 d . . . . .
N3 N 0.4401(5) 0.08681(19) 0.4925(4) 0.0181(12) Uani 1 1 d . . . . .
N4 N 0.3828(5) 0.07563(19) 0.2872(4) 0.0150(11) Uani 1 1 d . . . . .
N5 N 0.2012(5) 0.1521(2) 0.2726(4) 0.0175(12) Uani 1 1 d . . . . .
N6 N 0.1873(5) 0.0739(2) 0.4057(4) 0.0179(12) Uani 1 1 d . . . . .
C1 C 0.1620(6) 0.1658(2) 0.5347(5) 0.0206(15) Uani 1 1 d . . . . .
C2 C 0.0537(6) 0.1498(3) 0.4762(6) 0.0222(15) Uani 1 1 d . . . . .
H2 H 0.053372 0.137043 0.408735 0.030 Uiso 1 1 calc R . . . .
C3 C -0.0503(7) 0.1527(3) 0.5166(6) 0.0302(18) Uani 1 1 d . . . . .
H3 H -0.122980 0.142593 0.476080 0.040 Uiso 1 1 calc R . . . .
C4 C -0.0509(7) 0.1703(3) 0.6170(6) 0.0311(18) Uani 1 1 d . . . . .
H4 H -0.123375 0.170874 0.645052 0.041 Uiso 1 1 calc R . . . .
C5 C 0.0508(8) 0.1865(3) 0.6753(7) 0.034(2) Uani 1 1 d . . . . .
H5 H 0.048853 0.198585 0.743064 0.046 Uiso 1 1 calc R . . . .
C6 C 0.1609(7) 0.1854(2) 0.6343(6) 0.0233(16) Uani 1 1 d . . . . .
C7 C 0.2667(7) 0.2030(3) 0.6896(6) 0.0296(17) Uani 1 1 d . . . . .
H7 H 0.268683 0.214200 0.758843 0.039 Uiso 1 1 calc R . . . .
C8 C 0.3680(7) 0.2040(3) 0.6437(6) 0.0257(16) Uani 1 1 d . . . . .
H8 H 0.438219 0.218222 0.677429 0.034 Uiso 1 1 calc R . . . .
C9 C 0.3650(6) 0.1831(2) 0.5442(5) 0.0189(14) Uani 1 1 d . . . . .
C10 C 0.4668(6) 0.1840(2) 0.4860(5) 0.0157(13) Uani 1 1 d . . . . .
C11 C 0.5748(7) 0.2049(3) 0.5247(6) 0.0230(15) Uani 1 1 d . . . . .
H11 H 0.587454 0.217500 0.593268 0.031 Uiso 1 1 calc R . . . .
C12 C 0.6616(6) 0.2071(2) 0.4625(6) 0.0219(15) Uani 1 1 d . . . . .
H12 H 0.736360 0.220072 0.489455 0.029 Uiso 1 1 calc R . . . .
C13 C 0.6414(6) 0.1900(2) 0.3581(5) 0.0185(14) Uani 1 1 d . . . . .
C14 C 0.7243(6) 0.1930(3) 0.2884(6) 0.0247(16) Uani 1 1 d . . . . .
H14 H 0.800001 0.205964 0.311631 0.033 Uiso 1 1 calc R . . . .
C15 C 0.6975(7) 0.1774(3) 0.1881(6) 0.0265(17) Uani 1 1 d . . . . .
H15 H 0.755271 0.178677 0.142329 0.035 Uiso 1 1 calc R . . . .
C16 C 0.5829(6) 0.1594(3) 0.1520(6) 0.0246(16) Uani 1 1 d . . . . .
H16 H 0.563646 0.149823 0.080691 0.033 Uiso 1 1 calc R . . . .
C17 C 0.5006(6) 0.1554(2) 0.2166(5) 0.0192(15) Uani 1 1 d . . . . .
H17 H 0.424578 0.143076 0.190665 0.026 Uiso 1 1 calc R . . . .
C18 C 0.5279(6) 0.1696(2) 0.3237(5) 0.0167(14) Uani 1 1 d . . . . .
C19 C 0.4596(6) 0.0892(2) 0.6029(5) 0.0211(14) Uani 1 1 d . . . . .
C20 C 0.3639(7) 0.0956(2) 0.6562(6) 0.0247(15) Uani 1 1 d . . . . .
H20 H 0.284530 0.096809 0.617964 0.033 Uiso 1 1 calc R . . . .
C21 C 0.3845(8) 0.1003(3) 0.7643(6) 0.0306(17) Uani 1 1 d . . . . .
H21 H 0.318912 0.105180 0.800310 0.041 Uiso 1 1 calc R . . . .
C22 C 0.4991(8) 0.0979(3) 0.8217(6) 0.035(2) Uani 1 1 d . . . . .
H22 H 0.511367 0.101697 0.896373 0.046 Uiso 1 1 calc R . . . .
C23 C 0.5941(8) 0.0903(3) 0.7726(6) 0.0325(18) Uani 1 1 d . . . . .
H23 H 0.672529 0.089257 0.812603 0.043 Uiso 1 1 calc R . . . .
C24 C 0.5764(7) 0.0840(3) 0.6610(6) 0.0252(16) Uani 1 1 d . . . . .
C25 C 0.6713(6) 0.0736(3) 0.6040(6) 0.0307(18) Uani 1 1 d . . . . .
H25 H 0.751482 0.072272 0.640339 0.041 Uiso 1 1 calc R . . . .
C26 C 0.6472(6) 0.0659(3) 0.4991(6) 0.0258(16) Uani 1 1 d . . . . .
H26 H 0.708342 0.056152 0.462370 0.034 Uiso 1 1 calc R . . . .
C27 C 0.5288(6) 0.0724(2) 0.4444(6) 0.0213(15) Uani 1 1 d . . . . .
C28 C 0.4942(6) 0.0638(2) 0.3298(5) 0.0180(14) Uani 1 1 d . . . . .
C29 C 0.5715(6) 0.0415(2) 0.2714(6) 0.0224(15) Uani 1 1 d . . . . .
H29 H 0.649306 0.032997 0.304459 0.030 Uiso 1 1 calc R . . . .
C30 C 0.5323(6) 0.0327(3) 0.1676(6) 0.0240(16) Uani 1 1 d . . . . .
H30 H 0.584367 0.019176 0.126717 0.032 Uiso 1 1 calc R . . . .
C31 C 0.4153(6) 0.0435(2) 0.1203(5) 0.0200(14) Uani 1 1 d . . . . .
C32 C 0.3689(6) 0.0346(3) 0.0120(6) 0.0264(16) Uani 1 1 d . . . . .
H32 H 0.418673 0.021358 -0.031478 0.035 Uiso 1 1 calc R . . . .
C33 C 0.2545(6) 0.0449(3) -0.0295(5) 0.0278(17) Uani 1 1 d . . . . .
H33 H 0.225297 0.039503 -0.102284 0.037 Uiso 1 1 calc R . . . .
C34 C 0.1784(6) 0.0635(3) 0.0347(6) 0.0255(16) Uani 1 1 d . . . . .
H34 H 0.097671 0.069828 0.005359 0.034 Uiso 1 1 calc R . . . .
C35 C 0.2200(5) 0.0724(2) 0.1386(5) 0.0195(14) Uani 1 1 d . . . . .
H35 H 0.167414 0.084591 0.181123 0.026 Uiso 1 1 calc R . . . .
C36 C 0.3399(6) 0.0638(2) 0.1840(5) 0.0171(13) Uani 1 1 d . . . . .
C37 C 0.1397(6) 0.1701(3) 0.2061(5) 0.0207(15) Uani 1 1 d . . . . .
C38 C 0.0716(6) 0.1925(3) 0.1140(6) 0.0261(16) Uani 1 1 d . . . . .
H38a H 0.046396 0.221161 0.135822 0.035 Uiso 1 1 calc R . . . .
H38b H -0.001195 0.175776 0.086124 0.035 Uiso 1 1 calc R . . . .
C39 C 0.1485(7) 0.1978(3) 0.0271(6) 0.0320(19) Uani 1 1 d . . . . .
H39a H 0.174932 0.169060 0.006674 0.043 Uiso 1 1 calc R . . . .
H39b H 0.099630 0.210915 -0.036114 0.043 Uiso 1 1 calc R . . . .
C40 C 0.2573(7) 0.2257(3) 0.0634(6) 0.0320(18) Uani 1 1 d . . . . .
H40a H 0.229791 0.255109 0.076703 0.043 Uiso 1 1 calc R . . . .
H40b H 0.300004 0.214252 0.131490 0.043 Uiso 1 1 calc R . . . .
C41 C 0.3421(8) 0.2284(4) -0.0114(7) 0.044(2) Uani 1 1 d . . . . .
C42 C 0.4155(8) 0.2307(5) -0.0645(7) 0.057(3) Uani 1 1 d . . . . .
H42 H 0.475518 0.232507 -0.107906 0.076 Uiso 1 1 calc R . . . .
C43 C 0.1239(6) 0.0488(3) 0.4301(6) 0.0228(15) Uani 1 1 d . . . . .
C44 C 0.0396(7) 0.0168(3) 0.4611(6) 0.0302(17) Uani 1 1 d . . . . .
H44a H 0.083963 -0.009704 0.485811 0.040 Uiso 1 1 calc R . . . .
H44b H -0.020517 0.009334 0.398423 0.040 Uiso 1 1 calc R . . . .
C45 C -0.0244(7) 0.0336(3) 0.5485(6) 0.0318(18) Uani 1 1 d . . . . .
H45a H -0.089591 0.013472 0.557370 0.042 Uiso 1 1 calc R . . . .
H45b H -0.061276 0.061797 0.526489 0.042 Uiso 1 1 calc R . . . .
C46 C 0.0580(7) 0.0390(4) 0.6551(7) 0.046(3) Uani 1 1 d . . . . .
H46a H 0.084403 0.010195 0.682367 0.062 Uiso 1 1 calc R . . . .
H46b H 0.130109 0.055155 0.643638 0.062 Uiso 1 1 calc R . . . .
C47 C 0.0041(7) 0.0613(4) 0.7351(6) 0.040(2) Uani 1 1 d . . . . .
C48 C -0.0407(9) 0.0802(4) 0.7976(7) 0.051(3) Uani 1 1 d . . . . .
H48 H -0.076895 0.095434 0.848201 0.068 Uiso 1 1 calc R . . . .
P1 P 0.86894(17) 0.05574(7) 0.15623(19) 0.0300(5) Uani 1 1 d . . . . .
F1 F 0.8935(4) 0.0436(2) 0.0405(4) 0.0455(13) Uani 1 1 d . . . . .
F2 F 0.9426(5) 0.09927(19) 0.1536(6) 0.0591(17) Uani 1 1 d . . . . .
F3 F 0.8447(4) 0.0671(2) 0.2729(5) 0.0546(16) Uani 1 1 d . . . . .
F4 F 0.7966(4) 0.01165(15) 0.1589(4) 0.0385(12) Uani 1 1 d . . . . .
F5 F 0.7487(4) 0.07959(18) 0.1050(5) 0.0504(15) Uani 1 1 d . . . . .
F6 F 0.9892(4) 0.03091(17) 0.2076(4) 0.0349(11) Uani 1 1 d . . . . .
P2 P 0.75523(18) 0.20797(8) 0.86053(16) 0.0300(5) Uani 1 1 d . . . . .
F7 F 0.7256(5) 0.1767(2) 0.7626(4) 0.0482(14) Uani 1 1 d . U . . .
F8 F 0.8409(5) 0.2346(2) 0.7989(5) 0.0523(15) Uani 1 1 d . U . . .
F9 F 0.7877(8) 0.2384(3) 0.9602(6) 0.095(3) Uani 1 1 d . U . . .
F10 F 0.6709(5) 0.1810(2) 0.9233(4) 0.0486(14) Uani 1 1 d . U . . .
F11 F 0.6433(6) 0.2373(2) 0.8102(6) 0.0700(19) Uani 1 1 d . U . . .
F12 F 0.8637(6) 0.1770(3) 0.9032(6) 0.084(2) Uani 1 1 d . U . . .
Ru1' Ru 0.44114(4) 0.38239(2) 0.87854(4) 0.01936(13) Uani 1 1 d . . . . .
N1' N 0.2945(5) 0.3407(2) 0.8678(5) 0.0229(14) Uani 1 1 d . . . . .
N2' N 0.4701(5) 0.3405(2) 0.7609(5) 0.0216(13) Uani 1 1 d . . . . .
N3' N 0.3585(5) 0.41924(19) 0.7520(5) 0.0178(12) Uani 1 1 d . . . . .
N4' N 0.5779(5) 0.4230(2) 0.8494(5) 0.0188(12) Uani 1 1 d . . . . .
N5' N 0.5308(6) 0.3429(2) 0.9904(5) 0.0287(15) Uani 1 1 d . . . . .
N6' N 0.4013(5) 0.4270(2) 0.9843(5) 0.0219(14) Uani 1 1 d . . . . .
C1' C 0.2160(6) 0.3343(2) 0.9382(6) 0.0229(16) Uani 1 1 d . . . . .
C2' C 0.2451(7) 0.3486(3) 1.0431(6) 0.0294(18) Uani 1 1 d . . . . .
H2' H 0.319526 0.362518 1.066357 0.039 Uiso 1 1 calc R . . . .
C3' C 0.1658(7) 0.3425(3) 1.1128(7) 0.036(2) Uani 1 1 d . . . . .
H3' H 0.186216 0.351851 1.184075 0.048 Uiso 1 1 calc R . . . .
C4' C 0.0562(7) 0.3226(3) 1.0787(8) 0.039(2) Uani 1 1 d . . . . .
H4' H 0.001082 0.319542 1.126571 0.052 Uiso 1 1 calc R . . . .
C5' C 0.0265(7) 0.3075(3) 0.9785(7) 0.036(2) Uani 1 1 d . . . . .
H5' H -0.047854 0.293283 0.957413 0.048 Uiso 1 1 calc R . . . .
C6' C 0.1063(6) 0.3128(3) 0.9046(7) 0.0285(18) Uani 1 1 d . . . . .
C7' C 0.0810(6) 0.2965(3) 0.8011(7) 0.0273(17) Uani 1 1 d . . . . .
H7' H 0.007062 0.282275 0.777920 0.036 Uiso 1 1 calc R . . . .
C8' C 0.1613(6) 0.3009(3) 0.7333(7) 0.0275(17) Uani 1 1 d . . . . .
H8' H 0.145201 0.289365 0.663649 0.037 Uiso 1 1 calc R . . . .
C9' C 0.2708(6) 0.3233(2) 0.7706(6) 0.0221(15) Uani 1 1 d . . . . .
C10' C 0.3676(6) 0.3250(2) 0.7082(6) 0.0223(15) Uani 1 1 d . . . . .
C11' C 0.3553(7) 0.3107(3) 0.6039(7) 0.0294(17) Uani 1 1 d . . . . .
H11' H 0.279962 0.301126 0.567479 0.039 Uiso 1 1 calc R . . . .
C12' C 0.4522(8) 0.3106(3) 0.5552(7) 0.0337(19) Uani 1 1 d . . . . .
H12' H 0.443800 0.303453 0.482247 0.045 Uiso 1 1 calc R . . . .
C13' C 0.5661(6) 0.3213(3) 0.6125(6) 0.0274(17) Uani 1 1 d . . . . .
C14' C 0.6735(7) 0.3173(3) 0.5696(7) 0.0314(18) Uani 1 1 d . . . . .
H14' H 0.669753 0.308356 0.498221 0.042 Uiso 1 1 calc R . . . .
C15' C 0.7808(7) 0.3259(3) 0.6294(8) 0.037(2) Uani 1 1 d . . . . .
H15' H 0.851816 0.323770 0.599483 0.049 Uiso 1 1 calc R . . . .
C16' C 0.7872(6) 0.3382(3) 0.7360(7) 0.0290(17) Uani 1 1 d . . . . .
H16' H 0.863235 0.343329 0.778003 0.039 Uiso 1 1 calc R . . . .
C17' C 0.6861(6) 0.3430(2) 0.7806(7) 0.0255(16) Uani 1 1 d . . . . .
H17' H 0.691801 0.351117 0.852793 0.034 Uiso 1 1 calc R . . . .
C18' C 0.5743(6) 0.3356(2) 0.7178(6) 0.0236(16) Uani 1 1 d . . . . .
C19' C 0.2395(6) 0.4193(2) 0.7113(6) 0.0244(15) Uani 1 1 d . . . . .
C20' C 0.1527(6) 0.4150(2) 0.7781(6) 0.0239(15) Uani 1 1 d . . . . .
H20' H 0.177237 0.414862 0.852760 0.032 Uiso 1 1 calc R . . . .
C21' C 0.0363(7) 0.4110(3) 0.7375(7) 0.0332(19) Uani 1 1 d . . . . .
H21' H -0.020143 0.407724 0.783927 0.044 Uiso 1 1 calc R . . . .
C22' C -0.0035(7) 0.4117(3) 0.6287(8) 0.039(2) Uani 1 1 d . . . . .
H22' H -0.085520 0.407007 0.600697 0.052 Uiso 1 1 calc R . . . .
C23' C 0.0770(7) 0.4192(3) 0.5632(7) 0.036(2) Uani 1 1 d . . . . .
H23' H 0.049558 0.421390 0.489157 0.048 Uiso 1 1 calc R . . . .
C24' C 0.1996(7) 0.4239(3) 0.6023(7) 0.0307(18) Uani 1 1 d . . . . .
C25' C 0.2862(7) 0.4342(3) 0.5366(6) 0.0322(19) Uani 1 1 d . . . . .
H25' H 0.262207 0.437099 0.462202 0.043 Uiso 1 1 calc R . . . .
C26' C 0.4034(7) 0.4400(3) 0.5811(6) 0.0285(17) Uani 1 1 d . . . . .
H26' H 0.460332 0.449505 0.539549 0.038 Uiso 1 1 calc R . . . .
C27' C 0.4381(6) 0.4316(2) 0.6909(6) 0.0199(14) Uani 1 1 d . . . . .
C28' C 0.5595(6) 0.4370(2) 0.7485(5) 0.0183(14) Uani 1 1 d . . . . .
C29' C 0.6513(6) 0.4576(2) 0.7034(5) 0.0187(14) Uani 1 1 d . . . . .
H29' H 0.637121 0.466510 0.631472 0.025 Uiso 1 1 calc R . . . .
C30' C 0.7593(6) 0.4644(2) 0.7650(6) 0.0228(15) Uani 1 1 d . . . . .
H30' H 0.821723 0.477484 0.735114 0.030 Uiso 1 1 calc R . . . .
C31' C 0.7798(6) 0.4525(2) 0.8718(6) 0.0208(14) Uani 1 1 d . . . . .
C32' C 0.8890(6) 0.4606(3) 0.9419(6) 0.0319(18) Uani 1 1 d . . . . .
H32' H 0.953810 0.473535 0.915259 0.042 Uiso 1 1 calc R . . . .
C33' C 0.9018(7) 0.4502(3) 1.0451(7) 0.042(2) Uani 1 1 d . . . . .
H33' H 0.975859 0.455540 1.090058 0.056 Uiso 1 1 calc R . . . .
C34' C 0.8065(7) 0.4313(3) 1.0878(6) 0.036(2) Uani 1 1 d . . . . .
H34' H 0.816177 0.424598 1.161085 0.048 Uiso 1 1 calc R . . . .
C35' C 0.7008(6) 0.4227(3) 1.0231(6) 0.0270(17) Uani 1 1 d . . . . .
H35' H 0.637521 0.409709 1.052060 0.036 Uiso 1 1 calc R . . . .
C36' C 0.6835(6) 0.4326(2) 0.9139(6) 0.0217(15) Uani 1 1 d . . . . .
C37' C 0.5760(8) 0.3182(3) 1.0493(8) 0.042(2) Uani 1 1 d . . . . .
C38' C 0.6325(10) 0.2885(4) 1.1330(9) 0.059(3) Uani 1 1 d . . . . .
H38a' H 0.711157 0.278911 1.117753 0.079 Uiso 1 1 calc R . . . .
H38b' H 0.581383 0.262758 1.135182 0.079 Uiso 1 1 calc R . . . .
C39' C 0.6488(14) 0.3120(5) 1.2404(11) 0.088(5) Uani 1 1 d . . . . .
H39a' H 0.684184 0.291510 1.296172 0.118 Uiso 1 1 calc R . . . .
H39b' H 0.707162 0.335579 1.238834 0.118 Uiso 1 1 calc R . . . .
C40' C 0.5392(14) 0.3303(4) 1.2709(9) 0.078(4) Uani 1 1 d . . . . .
H40a' H 0.504711 0.351381 1.216217 0.103 Uiso 1 1 calc R . . . .
H40b' H 0.561698 0.346221 1.338271 0.103 Uiso 1 1 calc R . . . .
C41' C 0.4442(14) 0.2980(5) 1.2845(8) 0.069(4) Uani 1 1 d . . . . .
C42' C 0.3712(14) 0.2706(5) 1.2956(11) 0.084(5) Uani 1 1 d . . . . .
H42' H 0.314089 0.249077 1.304280 0.112 Uiso 1 1 calc R . . . .
C43' C 0.3797(6) 0.4549(3) 1.0355(5) 0.0218(15) Uani 1 1 d . . . . .
C44' C 0.3466(7) 0.4903(3) 1.0987(6) 0.0300(17) Uani 1 1 d . . . . .
H44a' H 0.334446 0.516503 1.054423 0.040 Uiso 1 1 calc R . . . .
H44b' H 0.412928 0.495929 1.157869 0.040 Uiso 1 1 calc R . . . .
C45' C 0.2335(8) 0.4809(4) 1.1431(7) 0.044(2) Uani 1 1 d . . . . .
H45a' H 0.203564 0.507877 1.170236 0.058 Uiso 1 1 calc R . . . .
H45b' H 0.171296 0.469911 1.085777 0.058 Uiso 1 1 calc R . . . .
C46' C 0.2550(9) 0.4480(4) 1.2318(7) 0.053(3) Uani 1 1 d . . . . .
H46a' H 0.295777 0.422636 1.207487 0.071 Uiso 1 1 calc R . . . .
H46b' H 0.308871 0.460646 1.292873 0.071 Uiso 1 1 calc R . . . .
C47' C 0.1452(10) 0.4341(4) 1.2660(7) 0.058(3) Uani 1 1 d . . . . .
C48' C 0.0560(9) 0.4199(5) 1.2881(8) 0.070(4) Uani 1 1 d . . . . .
H48' H -0.015815 0.408491 1.305818 0.093 Uiso 1 1 calc R . . . .
P1' P 0.63953(19) 0.45801(8) 0.35168(17) 0.0337(5) Uani 1 1 d . . . . .
F1' F 0.7659(6) 0.4376(3) 0.3486(5) 0.070(2) Uani 1 1 d . . . . .
F2' F 0.6687(6) 0.4946(2) 0.2735(5) 0.0606(16) Uani 1 1 d . . . . .
F3' F 0.5134(5) 0.4798(2) 0.3574(5) 0.0644(18) Uani 1 1 d . . . . .
F4' F 0.6108(6) 0.4215(2) 0.4301(5) 0.0611(17) Uani 1 1 d . . . . .
F5' F 0.6940(5) 0.4872(2) 0.4506(5) 0.0612(17) Uani 1 1 d . . . . .
F6' F 0.5803(7) 0.4305(2) 0.2507(5) 0.070(2) Uani 1 1 d . . . . .
P2' P 0.0134(2) 0.28833(8) 0.39060(17) 0.0364(5) Uani 1 1 d . . . . .
F7' F 0.1199(7) 0.3090(3) 0.3474(6) 0.091(2) Uani 1 1 d . U . . .
F8' F -0.0022(9) 0.2517(4) 0.3067(7) 0.112(3) Uani 1 1 d . U . . .
F9' F -0.0962(6) 0.2690(3) 0.4355(5) 0.072(2) Uani 1 1 d . U . . .
F10' F 0.0329(8) 0.3229(3) 0.4826(8) 0.104(3) Uani 1 1 d . U . . .
F11' F 0.1024(8) 0.2593(3) 0.4689(7) 0.090(2) Uani 1 1 d . U . . .
F12' F -0.0685(8) 0.3183(4) 0.3131(8) 0.120(3) Uani 1 1 d . U . . .


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 2.072(6) . ?
Ru1 N2 2.084(6) . ?
Ru1 N3 2.084(6) . ?
Ru1 N4 2.093(6) . ?
Ru1 N5 2.025(6) . ?
Ru1 N6 2.024(6) . ?
N1 C1 1.378(9) . ?
N1 C9 1.341(9) . ?
N2 C10 1.346(9) . ?
N2 C18 1.375(8) . ?
N3 C19 1.397(9) . ?
N3 C27 1.340(9) . ?
N4 C28 1.341(8) . ?
N4 C36 1.380(8) . ?
N5 C37 1.153(9) . ?
N6 C43 1.140(9) . ?
C1 C2 1.418(10) . ?
C1 C6 1.415(10) . ?
C2 C3 1.368(10) . ?
C3 C4 1.399(11) . ?
C4 C5 1.362(13) . ?
C5 C6 1.432(10) . ?
C6 C7 1.398(12) . ?
C7 C8 1.375(11) . ?
C8 C9 1.425(10) . ?
C9 C10 1.474(9) . ?
C10 C11 1.402(10) . ?
C11 C12 1.368(10) . ?
C12 C13 1.422(10) . ?
C13 C14 1.404(10) . ?
C13 C18 1.435(9) . ?
C14 C15 1.358(11) . ?
C15 C16 1.420(10) . ?
C16 C17 1.354(9) . ?
C17 C18 1.425(10) . ?
C19 C20 1.390(10) . ?
C19 C24 1.416(10) . ?
C20 C21 1.374(10) . ?
C21 C22 1.384(12) . ?
C22 C23 1.356(12) . ?
C23 C24 1.423(10) . ?
C24 C25 1.434(11) . ?
C25 C26 1.347(11) . ?
C26 C27 1.422(10) . ?
C27 C28 1.480(10) . ?
C28 C29 1.423(10) . ?
C29 C30 1.358(10) . ?
C30 C31 1.404(10) . ?
C31 C32 1.427(10) . ?
C31 C36 1.424(9) . ?
C32 C33 1.355(11) . ?
C33 C34 1.412(10) . ?
C34 C35 1.365(10) . ?
C35 C36 1.412(9) . ?
C37 C38 1.472(10) . ?
C38 C39 1.533(10) . ?
C39 C40 1.516(12) . ?
C40 C41 1.469(12) . ?
C41 C42 1.161(13) . ?
C43 C44 1.477(10) . ?
C44 C45 1.525(11) . ?
C45 C46 1.529(12) . ?
C46 C47 1.452(14) . ?
C47 C48 1.175(14) . ?
P1 F1 1.599(6) . ?
P1 F2 1.593(6) . ?
P1 F3 1.604(6) . ?
P1 F4 1.600(5) . ?
P1 F5 1.593(5) . ?
P1 F6 1.608(5) . ?
P2 F7 1.579(6) . ?
P2 F8 1.584(5) . ?
P2 F9 1.581(7) . ?
P2 F10 1.587(5) . ?
P2 F11 1.607(7) . ?
P2 F12 1.584(8) . ?
Ru1' N1' 2.094(6) . ?
Ru1' N2' 2.060(6) . ?
Ru1' N3' 2.076(6) . ?
Ru1' N4' 2.080(6) . ?
Ru1' N5' 2.027(7) . ?
Ru1' N6' 2.040(6) . ?
N1' C1' 1.383(9) . ?
N1' C9' 1.343(10) . ?
N2' C10' 1.332(9) . ?
N2' C18' 1.393(9) . ?
N3' C19' 1.362(9) . ?
N3' C27' 1.346(8) . ?
N4' C28' 1.348(9) . ?
N4' C36' 1.369(9) . ?
N5' C37' 1.137(11) . ?
N6' C43' 1.139(10) . ?
C1' C2' 1.402(11) . ?
C1' C6' 1.414(10) . ?
C2' C3' 1.382(10) . ?
C3' C4' 1.391(13) . ?
C4' C5' 1.356(14) . ?
C5' C6' 1.424(11) . ?
C6' C7' 1.404(12) . ?
C7' C8' 1.367(10) . ?
C8' C9' 1.434(10) . ?
C9' C10' 1.463(10) . ?
C10' C11' 1.393(11) . ?
C11' C12' 1.350(11) . ?
C12' C13' 1.413(11) . ?
C13' C14' 1.422(10) . ?
C13' C18' 1.410(11) . ?
C14' C15' 1.352(12) . ?
C15' C16' 1.409(12) . ?
C16' C17' 1.371(10) . ?
C17' C18' 1.402(11) . ?
C19' C20' 1.414(10) . ?
C19' C24' 1.402(11) . ?
C20' C21' 1.341(11) . ?
C21' C22' 1.391(13) . ?
C22' C23' 1.359(12) . ?
C23' C24' 1.404(11) . ?
C24' C25' 1.432(11) . ?
C25' C26' 1.367(11) . ?
C26' C27' 1.420(10) . ?
C27' C28' 1.458(10) . ?
C28' C29' 1.423(9) . ?
C29' C30' 1.357(10) . ?
C30' C31' 1.399(10) . ?
C31' C32' 1.424(10) . ?
C31' C36' 1.436(9) . ?
C32' C33' 1.346(12) . ?
C33' C34' 1.417(11) . ?
C34' C35' 1.364(11) . ?
C35' C36' 1.415(10) . ?
C37' C38' 1.476(13) . ?
C38' C39' 1.542(19) . ?
C39' C40' 1.48(2) . ?
C40' C41' 1.50(2) . ?
C41' C42' 1.21(2) . ?
C43' C44' 1.450(11) . ?
C44' C45' 1.515(11) . ?
C45' C46' 1.516(14) . ?
C46' C47' 1.453(13) . ?
C47' C48' 1.180(14) . ?
P1' F1' 1.574(6) . ?
P1' F2' 1.587(6) . ?
P1' F3' 1.595(6) . ?
P1' F4' 1.585(6) . ?
P1' F5' 1.597(6) . ?
P1' F6' 1.601(7) . ?
P2' F7' 1.549(7) . ?
P2' F8' 1.555(9) . ?
P2' F9' 1.574(6) . ?
P2' F10' 1.583(9) . ?
P2' F11' 1.582(8) . ?
P2' F12' 1.552(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
N1 Ru1 N2 77.8(2) . . ?
N1 Ru1 N3 94.7(2) . . ?
N1 Ru1 N4 170.8(2) . . ?
N2 Ru1 N4 95.7(2) . . ?
N3 Ru1 N2 82.6(2) . . ?
N3 Ru1 N4 77.9(2) . . ?
N5 Ru1 N1 88.0(2) . . ?
N5 Ru1 N2 92.1(2) . . ?
N5 Ru1 N3 173.3(2) . . ?
N5 Ru1 N4 98.8(2) . . ?
N6 Ru1 N1 96.5(2) . . ?
N6 Ru1 N2 170.7(2) . . ?
N6 Ru1 N3 90.7(2) . . ?
N6 Ru1 N4 89.1(2) . . ?
N6 Ru1 N5 95.0(2) . . ?
C1 N1 Ru1 128.4(5) . . ?
C9 N1 Ru1 111.2(4) . . ?
C9 N1 C1 119.3(6) . . ?
C10 N2 Ru1 110.7(4) . . ?
C10 N2 C18 118.8(6) . . ?
C18 N2 Ru1 128.8(5) . . ?
C19 N3 Ru1 128.1(5) . . ?
C27 N3 Ru1 110.8(4) . . ?
C27 N3 C19 118.6(6) . . ?
C28 N4 Ru1 111.4(4) . . ?
C28 N4 C36 118.3(6) . . ?
C36 N4 Ru1 129.4(4) . . ?
C37 N5 Ru1 177.9(6) . . ?
C43 N6 Ru1 171.5(6) . . ?
N1 C1 C2 120.4(6) . . ?
N1 C1 C6 120.2(7) . . ?
C6 C1 C2 119.3(6) . . ?
C3 C2 C1 120.1(7) . . ?
C2 C3 C4 120.7(8) . . ?
C5 C4 C3 121.0(7) . . ?
C4 C5 C6 120.0(7) . . ?
C1 C6 C5 118.7(7) . . ?
C7 C6 C1 119.2(7) . . ?
C7 C6 C5 122.1(7) . . ?
C8 C7 C6 119.9(7) . . ?
C7 C8 C9 118.4(7) . . ?
N1 C9 C8 122.0(6) . . ?
N1 C9 C10 115.3(6) . . ?
C8 C9 C10 122.7(7) . . ?
N2 C10 C9 114.7(6) . . ?
N2 C10 C11 122.5(6) . . ?
C11 C10 C9 122.7(6) . . ?
C12 C11 C10 119.2(6) . . ?
C11 C12 C13 120.8(6) . . ?
C12 C13 C18 116.7(6) . . ?
C14 C13 C12 123.7(7) . . ?
C14 C13 C18 119.7(6) . . ?
C15 C14 C13 120.7(7) . . ?
C14 C15 C16 119.8(7) . . ?
C17 C16 C15 121.6(7) . . ?
C16 C17 C18 119.9(7) . . ?
N2 C18 C13 121.4(6) . . ?
N2 C18 C17 120.4(6) . . ?
C17 C18 C13 118.2(6) . . ?
N3 C19 C24 120.2(6) . . ?
C20 C19 N3 120.1(6) . . ?
C20 C19 C24 119.8(7) . . ?
C21 C20 C19 119.7(7) . . ?
C20 C21 C22 121.1(8) . . ?
C23 C22 C21 120.7(7) . . ?
C22 C23 C24 120.1(8) . . ?
C19 C24 C23 118.3(7) . . ?
C19 C24 C25 118.2(7) . . ?
C23 C24 C25 123.4(7) . . ?
C26 C25 C24 120.2(7) . . ?
C25 C26 C27 118.9(7) . . ?
N3 C27 C26 122.7(7) . . ?
N3 C27 C28 115.0(6) . . ?
C26 C27 C28 122.3(6) . . ?
N4 C28 C27 115.4(6) . . ?
N4 C28 C29 122.7(6) . . ?
C29 C28 C27 121.7(6) . . ?
C30 C29 C28 118.9(6) . . ?
C29 C30 C31 120.4(6) . . ?
C30 C31 C32 122.8(6) . . ?
C30 C31 C36 118.2(6) . . ?
C36 C31 C32 119.0(6) . . ?
C33 C32 C31 120.6(6) . . ?
C32 C33 C34 120.4(7) . . ?
C35 C34 C33 120.5(7) . . ?
C34 C35 C36 121.0(6) . . ?
N4 C36 C31 121.2(6) . . ?
N4 C36 C35 120.3(6) . . ?
C35 C36 C31 118.5(6) . . ?
N5 C37 C38 173.6(7) . . ?
C37 C38 C39 110.3(6) . . ?
C40 C39 C38 111.8(7) . . ?
C41 C40 C39 114.9(7) . . ?
C42 C41 C40 175.2(9) . . ?
N6 C43 C44 178.8(8) . . ?
C43 C44 C45 112.1(7) . . ?
C44 C45 C46 113.5(7) . . ?
C47 C46 C45 114.6(7) . . ?
C48 C47 C46 178.0(11) . . ?
F1 P1 F3 179.1(4) . . ?
F1 P1 F4 89.3(3) . . ?
F1 P1 F6 89.9(3) . . ?
F2 P1 F1 90.4(3) . . ?
F2 P1 F3 90.3(3) . . ?
F2 P1 F4 179.2(3) . . ?
F2 P1 F6 90.2(3) . . ?
F3 P1 F6 89.4(3) . . ?
F4 P1 F3 90.0(3) . . ?
F4 P1 F6 89.0(3) . . ?
F5 P1 F1 89.9(3) . . ?
F5 P1 F2 90.7(3) . . ?
F5 P1 F3 90.8(3) . . ?
F5 P1 F4 90.1(3) . . ?
F5 P1 F6 179.1(3) . . ?
F7 P2 F8 89.5(3) . . ?
F7 P2 F9 178.4(5) . . ?
F7 P2 F10 90.6(3) . . ?
F7 P2 F11 89.0(4) . . ?
F7 P2 F12 87.1(4) . . ?
F8 P2 F10 179.2(4) . . ?
F8 P2 F11 90.7(3) . . ?
F8 P2 F12 89.1(4) . . ?
F9 P2 F8 90.6(4) . . ?
F9 P2 F10 89.2(4) . . ?
F9 P2 F11 92.7(5) . . ?
F9 P2 F12 91.2(5) . . ?
F10 P2 F11 90.1(3) . . ?
F12 P2 F10 90.2(4) . . ?
F12 P2 F11 176.1(5) . . ?
N2' Ru1' N1' 77.4(2) . . ?
N2' Ru1' N3' 83.3(2) . . ?
N2' Ru1' N4' 92.2(2) . . ?
N3' Ru1' N1' 92.3(2) . . ?
N3' Ru1' N4' 77.2(2) . . ?
N4' Ru1' N1' 166.1(2) . . ?
N5' Ru1' N1' 88.3(3) . . ?
N5' Ru1' N2' 90.7(3) . . ?
N5' Ru1' N3' 173.7(3) . . ?
N5' Ru1' N4' 101.2(2) . . ?
N5' Ru1' N6' 94.7(3) . . ?
N6' Ru1' N1' 101.7(2) . . ?
N6' Ru1' N2' 174.5(3) . . ?
N6' Ru1' N3' 91.3(2) . . ?
N6' Ru1' N4' 87.8(2) . . ?
C1' N1' Ru1' 129.5(6) . . ?
C9' N1' Ru1' 110.1(4) . . ?
C9' N1' C1' 119.8(6) . . ?
C10' N2' Ru1' 111.5(5) . . ?
C10' N2' C18' 119.1(6) . . ?
C18' N2' Ru1' 127.4(5) . . ?
C19' N3' Ru1' 126.0(5) . . ?
C27' N3' Ru1' 110.6(4) . . ?
C27' N3' C19' 119.7(6) . . ?
C28' N4' Ru1' 111.6(4) . . ?
C28' N4' C36' 119.2(6) . . ?
C36' N4' Ru1' 128.9(5) . . ?
C37' N5' Ru1' 174.6(8) . . ?
C43' N6' Ru1' 173.0(6) . . ?
N1' C1' C2' 120.4(7) . . ?
N1' C1' C6' 119.9(7) . . ?
C2' C1' C6' 119.7(7) . . ?
C3' C2' C1' 120.1(8) . . ?
C2' C3' C4' 120.2(8) . . ?
C5' C4' C3' 121.2(8) . . ?
C4' C5' C6' 120.3(8) . . ?
C1' C6' C5' 118.5(8) . . ?
C7' C6' C1' 119.2(7) . . ?
C7' C6' C5' 122.2(7) . . ?
C8' C7' C6' 120.8(7) . . ?
C7' C8' C9' 117.9(8) . . ?
N1' C9' C8' 122.2(6) . . ?
N1' C9' C10' 116.2(6) . . ?
C8' C9' C10' 121.4(7) . . ?
N2' C10' C9' 113.9(7) . . ?
N2' C10' C11' 122.7(6) . . ?
C11' C10' C9' 123.4(7) . . ?
C12' C11' C10' 119.0(8) . . ?
C11' C12' C13' 120.2(8) . . ?
C12' C13' C14' 123.1(7) . . ?
C18' C13' C12' 118.6(6) . . ?
C18' C13' C14' 118.3(7) . . ?
C15' C14' C13' 120.8(8) . . ?
C14' C15' C16' 119.9(7) . . ?
C17' C16' C15' 121.5(7) . . ?
C16' C17' C18' 118.8(8) . . ?
N2' C18' C13' 119.3(7) . . ?
N2' C18' C17' 120.0(7) . . ?
C17' C18' C13' 120.6(7) . . ?
N3' C19' C20' 120.9(7) . . ?
N3' C19' C24' 121.0(7) . . ?
C24' C19' C20' 118.1(7) . . ?
C21' C20' C19' 120.8(8) . . ?
C20' C21' C22' 121.4(7) . . ?
C23' C22' C21' 118.8(8) . . ?
C22' C23' C24' 121.6(8) . . ?
C19' C24' C23' 118.7(7) . . ?
C19' C24' C25' 118.0(7) . . ?
C23' C24' C25' 123.3(8) . . ?
C26' C25' C24' 119.8(7) . . ?
C25' C26' C27' 118.6(7) . . ?
N3' C27' C26' 121.8(6) . . ?
N3' C27' C28' 114.0(6) . . ?
C26' C27' C28' 124.1(6) . . ?
N4' C28' C27' 115.4(6) . . ?
N4' C28' C29' 121.9(6) . . ?
C29' C28' C27' 122.6(6) . . ?
C30' C29' C28' 118.9(6) . . ?
C29' C30' C31' 120.9(6) . . ?
C30' C31' C32' 123.7(6) . . ?
C30' C31' C36' 117.9(6) . . ?
C32' C31' C36' 118.3(6) . . ?
C33' C32' C31' 121.1(7) . . ?
C32' C33' C34' 121.0(8) . . ?
C35' C34' C33' 119.7(7) . . ?
C34' C35' C36' 121.3(7) . . ?
N4' C36' C31' 120.7(6) . . ?
N4' C36' C35' 120.8(6) . . ?
C35' C36' C31' 118.5(6) . . ?
N5' C37' C38' 175.1(11) . . ?
C37' C38' C39' 109.0(10) . . ?
C40' C39' C38' 116.0(10) . . ?
C39' C40' C41' 115.0(12) . . ?
C42' C41' C40' 177.2(15) . . ?
N6' C43' C44' 177.5(7) . . ?
C43' C44' C45' 112.2(8) . . ?
C46' C45' C44' 111.8(8) . . ?
C47' C46' C45' 112.9(9) . . ?
C48' C47' C46' 174.4(14) . . ?
F1' P1' F2' 89.2(4) . . ?
F1' P1' F3' 178.2(4) . . ?
F1' P1' F4' 90.7(4) . . ?
F1' P1' F5' 90.9(4) . . ?
F1' P1' F6' 91.4(4) . . ?
F2' P1' F3' 90.4(4) . . ?
F2' P1' F5' 90.0(4) . . ?
F2' P1' F6' 88.6(3) . . ?
F3' P1' F5' 87.3(4) . . ?
F3' P1' F6' 90.3(4) . . ?
F4' P1' F2' 179.8(5) . . ?
F4' P1' F3' 89.7(4) . . ?
F4' P1' F5' 89.8(4) . . ?
F4' P1' F6' 91.6(4) . . ?
F5' P1' F6' 177.2(4) . . ?
F7' P2' F8' 93.5(5) . . ?
F7' P2' F9' 178.0(5) . . ?
F7' P2' F10' 88.0(5) . . ?
F7' P2' F11' 90.6(5) . . ?
F7' P2' F12' 86.6(5) . . ?
F8' P2' F9' 88.1(5) . . ?
F8' P2' F10' 175.6(6) . . ?
F8' P2' F11' 90.4(6) . . ?
F9' P2' F10' 90.5(4) . . ?
F9' P2' F11' 90.5(4) . . ?
F11' P2' F10' 85.4(5) . . ?
F12' P2' F8' 90.6(6) . . ?
F12' P2' F9' 92.2(5) . . ?
F12' P2' F10' 93.6(6) . . ?
F12' P2' F11' 177.1(5) . . ?
