# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1894307'
loop_
_audit_author_name
_audit_author_address
'Lintao Zhang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;

_audit_creation_date             2019-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H55 N9 P2 Ru2, 2(F6 P)'
_chemical_formula_sum            'C58 H55 F12 N9 P4 Ru2'
_chemical_formula_weight         1432.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.637(8)
_cell_length_b                   26.812(15)
_cell_length_c                   19.841(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.182(9)
_cell_angle_gamma                90
_cell_volume                     6616(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17372
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0858
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5237
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            75792
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         2.506
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11711
_reflns_number_total             14978
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         3.214
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         14978
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0866
_refine_ls_restrained_S_all      1.095
_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)+(0.1547P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.2699
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C35 \\sim C34 \\sim C36: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B)
3.c Aromatic/amide H refined with riding coordinates:
 C53(H53), C22(H22), C17(H17), C3(H3), C14(H14), C19(H19), C52(H52), C1(H1),
 C10(H10), C39(H39), C43(H43), C16(H16), C18(H18), C20(H20), C40(H40), C56(H56),
  C42(H42), C54(H54), C9(H9), C15(H15), C8(H8), C6(H6), C2(H2), C5(H5),
 C21(H21), C46(H46), C50(H50), C55(H55), C9AA(H9AA), C41(H41), C34(H34),
 C47(H47), C48(H48), C49(H49), C37(H37), C35(H35), C36(H36)
3.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C1BA(H1BA,H1BB,
 H1BC), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru2 Ru 0.52119(3) 0.13763(2) 0.37895(2) 0.04989(15) Uani 1 1 d . . . . .
Ru1 Ru 0.51847(3) 0.25678(2) 0.58620(2) 0.05162(15) Uani 1 1 d . . . . .
P2 P 0.61980(10) 0.19487(5) 0.32877(7) 0.0514(3) Uani 1 1 d . . . . .
P1 P 0.70147(11) 0.12048(6) 0.41350(8) 0.0593(3) Uani 1 1 d . . . . .
P4 P 0.52097(14) 0.23122(8) 0.90866(10) 0.0796(5) Uani 1 1 d . . . . .
N6 N 0.6412(3) 0.30142(16) 0.5626(2) 0.0577(10) Uani 1 1 d . . . . .
N9 N 0.5336(3) 0.18446(15) 0.4627(2) 0.0523(9) Uani 1 1 d . . . . .
N3 N 0.4429(4) 0.35786(16) 0.5390(2) 0.0596(11) Uani 1 1 d . . . . .
N1 N 0.4006(4) 0.21203(17) 0.6132(2) 0.0623(11) Uani 1 1 d . . . . .
N8 N 0.5120(4) 0.30705(15) 0.6679(2) 0.0560(10) Uani 1 1 d . . . . .
C53 C 0.5116(6) 0.3348(2) 0.3639(4) 0.0757(16) Uani 1 1 d . . . . .
H53 H 0.452359 0.348788 0.378690 0.091 Uiso 1 1 calc R . . . .
N4 N 0.4200(4) 0.30834(16) 0.5261(2) 0.0559(9) Uani 1 1 d . . . . .
N2 N 0.6101(4) 0.20967(16) 0.6543(2) 0.0626(11) Uani 1 1 d . . . . .
C51 C 0.6076(5) 0.26242(19) 0.3358(3) 0.0574(12) Uani 1 1 d . . . . .
F10 F 0.5045(4) 0.28851(19) 0.8905(3) 0.1102(16) Uani 1 1 d . . . . .
C22 C 0.3312(5) 0.3075(2) 0.4795(3) 0.0636(13) Uani 1 1 d . . . . .
H22 H 0.297326 0.278664 0.460739 0.076 Uiso 1 1 calc R . . . .
N7 N 0.5229(4) 0.35643(15) 0.6560(3) 0.0607(11) Uani 1 1 d . . . . .
C44 C 0.7510(4) 0.1793(2) 0.3814(3) 0.0626(12) Uani 1 1 d . . . . .
H44A H 0.774131 0.203375 0.417492 0.075 Uiso 1 1 calc R . . . .
H44B H 0.806986 0.174039 0.354480 0.075 Uiso 1 1 calc R . . . .
N5 N 0.6329(4) 0.35201(16) 0.5684(2) 0.0601(10) Uani 1 1 d . . . . .
C17 C 0.5166(5) 0.3834(2) 0.7114(3) 0.0671(14) Uani 1 1 d . . . . .
H17 H 0.519930 0.417942 0.714524 0.081 Uiso 1 1 calc R . . . .
C12 C 0.5502(6) 0.1740(2) 0.6813(3) 0.0678(15) Uani 1 1 d . . . . .
C38 C 0.7651(5) 0.1158(2) 0.5043(3) 0.0690(14) Uani 1 1 d . . . . .
C23 C 0.5297(4) 0.21074(18) 0.5083(3) 0.0531(10) Uani 1 1 d . . . . .
C27 C 0.3962(5) 0.0876(2) 0.4066(4) 0.0721(15) Uani 1 1 d . . . . .
F12 F 0.6034(4) 0.24648(18) 0.9761(2) 0.0985(13) Uani 1 1 d . . . . .
C25 C 0.4309(5) 0.0916(2) 0.2977(4) 0.0720(16) Uani 1 1 d . . . . .
F8 F 0.5386(5) 0.17454(19) 0.9283(3) 0.1247(18) Uani 1 1 d . . . . .
F9 F 0.4253(4) 0.2339(2) 0.9518(3) 0.1173(18) Uani 1 1 d . . . . .
C11 C 0.4405(5) 0.17366(19) 0.6580(3) 0.0656(14) Uani 1 1 d . . . . .
C3 C 0.2634(8) 0.1414(3) 0.6543(5) 0.104(3) Uani 1 1 d . . . . .
H3 H 0.217361 0.116838 0.665225 0.125 Uiso 1 1 calc R . . . .
C14 C 0.7110(5) 0.3764(3) 0.5459(3) 0.0729(15) Uani 1 1 d . . . . .
H14 H 0.720152 0.410815 0.544977 0.087 Uiso 1 1 calc R . . . .
C19 C 0.5014(5) 0.3037(2) 0.7332(3) 0.0658(13) Uani 1 1 d . . . . .
H19 H 0.493125 0.274003 0.755923 0.079 Uiso 1 1 calc R . . . .
C52 C 0.5195(5) 0.2833(2) 0.3574(3) 0.0633(13) Uani 1 1 d . . . . .
H52 H 0.465027 0.262881 0.367634 0.076 Uiso 1 1 calc R . . . .
F7 F 0.6178(4) 0.2304(2) 0.8675(3) 0.1049(14) Uani 1 1 d . . . . .
C1 C 0.2965(5) 0.2138(3) 0.5935(4) 0.0769(16) Uani 1 1 d . . . . .
H1 H 0.268689 0.239388 0.563880 0.092 Uiso 1 1 calc R . . . .
C10 C 0.7143(6) 0.2129(2) 0.6789(3) 0.0779(18) Uani 1 1 d . . . . .
H10 H 0.754620 0.237085 0.661393 0.094 Uiso 1 1 calc R . . . .
C39 C 0.8574(6) 0.1395(3) 0.5308(4) 0.095(2) Uani 1 1 d . . . . .
H39 H 0.888003 0.161718 0.503786 0.113 Uiso 1 1 calc R . . . .
C43 C 0.7205(7) 0.0815(3) 0.5445(4) 0.093(2) Uani 1 1 d . . . . .
H43 H 0.656067 0.065393 0.527762 0.111 Uiso 1 1 calc R . . . .
C4 C 0.3730(7) 0.1382(2) 0.6800(4) 0.0806(19) Uani 1 1 d . . . . .
C16 C 0.7304(5) 0.2953(3) 0.5353(3) 0.0738(15) Uani 1 1 d . . . . .
H16 H 0.757637 0.264444 0.525306 0.089 Uiso 1 1 calc R . . . .
C18 C 0.5044(6) 0.3512(2) 0.7629(3) 0.0721(15) Uani 1 1 d . . . . .
H18 H 0.499150 0.359097 0.807847 0.087 Uiso 1 1 calc R . . . .
C20 C 0.3681(5) 0.3867(2) 0.5008(3) 0.0689(15) Uani 1 1 d . . . . .
H20 H 0.366709 0.421364 0.500906 0.083 Uiso 1 1 calc R . . . .
C40 C 0.9081(7) 0.1309(4) 0.5994(4) 0.104(3) Uani 1 1 d . . . . .
H40 H 0.969538 0.148796 0.617869 0.125 Uiso 1 1 calc R . . . .
C56 C 0.6879(6) 0.2934(3) 0.3198(4) 0.085(2) Uani 1 1 d . . . . .
H56 H 0.746507 0.279649 0.303984 0.102 Uiso 1 1 calc R . . . .
C42 C 0.7759(9) 0.0724(4) 0.6106(4) 0.113(3) Uani 1 1 d . . . . .
H42 H 0.749293 0.048623 0.637402 0.135 Uiso 1 1 calc R . . . .
C54 C 0.5929(7) 0.3651(2) 0.3483(4) 0.086(2) Uani 1 1 d . . . . .
H54 H 0.587776 0.399609 0.351948 0.103 Uiso 1 1 calc R . . . .
C28 C 0.3428(5) 0.1306(2) 0.3750(4) 0.0694(15) Uani 1 1 d . . . . .
C29 C 0.3139(6) 0.1694(4) 0.2526(4) 0.102(3) Uani 1 1 d . . . . .
H29A H 0.297821 0.199846 0.274151 0.153 Uiso 1 1 calc GR . . . .
H29B H 0.248764 0.155475 0.227372 0.153 Uiso 1 1 calc GR . . . .
H29C H 0.363010 0.176132 0.221941 0.153 Uiso 1 1 calc GR . . . .
C13 C 0.5356(5) 0.3724(2) 0.5885(3) 0.0583(12) Uani 1 1 d . . . . .
H13 H 0.540675 0.408827 0.588429 0.070 Uiso 1 1 calc R . . . .
C9 C 0.7661(7) 0.1809(3) 0.7304(4) 0.102(3) Uani 1 1 d . . . . .
H9 H 0.839283 0.184268 0.747198 0.122 Uiso 1 1 calc R . . . .
C15 C 0.7765(6) 0.3405(3) 0.5240(4) 0.0815(18) Uani 1 1 d . . . . .
H15 H 0.838361 0.345728 0.505631 0.098 Uiso 1 1 calc R . . . .
C24 C 0.3638(5) 0.1332(2) 0.3061(3) 0.0679(14) Uani 1 1 d . . . . .
C8 C 0.7067(9) 0.1446(3) 0.7558(4) 0.106(3) Uani 1 1 d . . . . .
H8 H 0.740217 0.123076 0.789737 0.127 Uiso 1 1 calc R . . . .
F11 F 0.4421(4) 0.2177(3) 0.8409(3) 0.130(2) Uani 1 1 d . . . . .
C6 C 0.5314(10) 0.1032(3) 0.7540(5) 0.113(3) Uani 1 1 d . . . . .
H6 H 0.561050 0.080133 0.787032 0.136 Uiso 1 1 calc R . . . .
C30 C 0.4521(8) 0.0754(4) 0.2264(4) 0.109(3) Uani 1 1 d . . . . .
H30A H 0.495360 0.100154 0.209190 0.164 Uiso 1 1 calc GR . . . .
H30B H 0.384848 0.072052 0.195533 0.164 Uiso 1 1 calc GR . . . .
H30C H 0.489200 0.044026 0.230293 0.164 Uiso 1 1 calc GR . . . .
C7 C 0.5988(8) 0.1398(3) 0.7314(4) 0.090(2) Uani 1 1 d . . . . .
C2 C 0.2232(7) 0.1798(3) 0.6138(5) 0.102(3) Uani 1 1 d . . . . .
H2 H 0.149510 0.183619 0.599699 0.122 Uiso 1 1 calc R . . . .
C5 C 0.4238(10) 0.1014(3) 0.7281(5) 0.107(3) Uani 1 1 d . . . . .
H5 H 0.382465 0.075830 0.741712 0.129 Uiso 1 1 calc R . . . .
C32 C 0.3901(9) 0.0696(4) 0.4783(6) 0.126(4) Uani 1 1 d . . . . .
H32A H 0.458310 0.055929 0.499116 0.189 Uiso 1 1 calc GR . . . .
H32B H 0.335656 0.044364 0.475985 0.189 Uiso 1 1 calc GR . . . .
H32C H 0.372445 0.097090 0.505314 0.189 Uiso 1 1 calc GR . . . .
C26 C 0.4471(5) 0.0625(2) 0.3585(4) 0.0711(15) Uani 1 1 d . . . . .
C45 C 0.6345(4) 0.1876(2) 0.2396(3) 0.0585(12) Uani 1 1 d . . . . .
C21 C 0.2949(5) 0.3565(2) 0.4621(3) 0.0697(15) Uani 1 1 d . . . . .
H21 H 0.234305 0.365986 0.430965 0.084 Uiso 1 1 calc R . . . .
C46 C 0.5575(5) 0.2096(3) 0.1901(3) 0.0752(16) Uani 1 1 d . . . . .
H46 H 0.505809 0.230575 0.202905 0.090 Uiso 1 1 calc R . . . .
C50 C 0.7114(6) 0.1596(3) 0.2173(4) 0.0788(17) Uani 1 1 d . . . . .
H50 H 0.765817 0.146142 0.249903 0.095 Uiso 1 1 calc R . . . .
C33 C 0.7727(6) 0.0711(3) 0.3749(4) 0.0789(18) Uani 1 1 d . . . . .
C55 C 0.6812(6) 0.3442(3) 0.3273(5) 0.097(2) Uani 1 1 d . . . . .
H55 H 0.736561 0.364572 0.318150 0.117 Uiso 1 1 calc R . . . .
C1BA C 0.2752(6) 0.1663(3) 0.4062(5) 0.101(3) Uani 1 1 d . . . . .
H1BA H 0.238492 0.148748 0.437471 0.151 Uiso 1 1 calc GR . . . .
H1BB H 0.223415 0.181313 0.370835 0.151 Uiso 1 1 calc GR . . . .
H1BC H 0.320044 0.191690 0.430471 0.151 Uiso 1 1 calc GR . . . .
C9AA C 0.7354(7) 0.0555(3) 0.3104(5) 0.093(2) Uani 1 1 d . . . . .
H9AA H 0.670560 0.068338 0.287502 0.111 Uiso 1 1 calc R . . . .
C31 C 0.5029(8) 0.0121(3) 0.3693(6) 0.116(3) Uani 1 1 d . . . . .
H31A H 0.507077 -0.002485 0.325611 0.174 Uiso 1 1 calc GR . . . .
H31B H 0.462784 -0.009519 0.393984 0.174 Uiso 1 1 calc GR . . . .
H31C H 0.574168 0.016473 0.394954 0.174 Uiso 1 1 calc GR . . . .
C41 C 0.8682(8) 0.0975(4) 0.6373(5) 0.112(3) Uani 1 1 d . . . . .
H41 H 0.902766 0.091031 0.681803 0.134 Uiso 1 1 calc R . . . .
C34 C 0.8703(10) 0.0516(5) 0.4073(7) 0.162(4) Uani 1 1 d . U . . .
H34 H 0.899909 0.062737 0.451008 0.195 Uiso 1 1 calc R . . . .
C47 C 0.5582(6) 0.2000(3) 0.1200(4) 0.090(2) Uani 1 1 d . . . . .
H47 H 0.504837 0.213706 0.086840 0.109 Uiso 1 1 calc R . . . .
C48 C 0.6359(9) 0.1710(4) 0.1003(4) 0.110(3) Uani 1 1 d . . . . .
H48 H 0.636822 0.165202 0.054138 0.132 Uiso 1 1 calc R . . . .
C49 C 0.7134(8) 0.1503(4) 0.1504(4) 0.103(3) Uani 1 1 d . . . . .
H49 H 0.766742 0.129977 0.138319 0.124 Uiso 1 1 calc R . . . .
C37 C 0.7905(10) 0.0205(3) 0.2762(6) 0.120(3) Uani 1 1 d . . . . .
H37 H 0.762860 0.010454 0.231647 0.144 Uiso 1 1 calc R . . . .
C35 C 0.9243(12) 0.0162(5) 0.3761(8) 0.171(4) Uani 1 1 d . U . . .
H35 H 0.987281 0.001923 0.399510 0.206 Uiso 1 1 calc R . . . .
C36 C 0.8833(12) 0.0022(5) 0.3094(8) 0.151(4) Uani 1 1 d . U . . .
H36 H 0.921271 -0.020495 0.287376 0.181 Uiso 1 1 calc R . . . .
P3 P 0.6530(2) 0.50889(7) 0.65507(13) 0.0935(6) Uani 1 1 d . . . . .
F4 F 0.6866(4) 0.45270(16) 0.6662(3) 0.1053(14) Uani 1 1 d . . . . .
F6 F 0.5406(8) 0.4917(3) 0.6287(7) 0.257(7) Uani 1 1 d . . . . .
F1 F 0.6248(15) 0.5115(4) 0.7227(5) 0.282(8) Uani 1 1 d . . . . .
F3 F 0.6685(19) 0.5027(5) 0.5802(7) 0.332(11) Uani 1 1 d . . . . .
F2 F 0.6216(7) 0.56419(18) 0.6425(4) 0.171(3) Uani 1 1 d . . . . .
F5 F 0.7629(8) 0.5239(3) 0.6823(12) 0.341(11) 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
Ru2 P2 2.3104(15) . ?
Ru2 P1 2.3062(19) . ?
Ru2 N9 2.067(4) . ?
Ru2 C27 2.213(6) . ?
Ru2 C25 2.184(6) . ?
Ru2 C28 2.250(6) . ?
Ru2 C24 2.246(6) . ?
Ru2 C26 2.227(5) . ?
Ru1 N6 2.077(5) . ?
Ru1 N1 2.057(5) . ?
Ru1 N8 2.121(4) . ?
Ru1 N4 2.087(4) . ?
Ru1 N2 2.052(5) . ?
Ru1 C23 2.003(5) . ?
P2 C51 1.825(5) . ?
P2 C44 1.845(6) . ?
P2 C45 1.823(6) . ?
P1 C44 1.850(6) . ?
P1 C38 1.842(6) . ?
P1 C33 1.842(6) . ?
P4 F10 1.583(5) . ?
P4 F12 1.597(5) . ?
P4 F8 1.575(5) . ?
P4 F9 1.602(5) . ?
P4 F7 1.587(5) . ?
P4 F11 1.568(6) . ?
N6 N5 1.367(6) . ?
N6 C16 1.344(7) . ?
N9 C23 1.154(7) . ?
N3 N4 1.373(6) . ?
N3 C20 1.346(7) . ?
N3 C13 1.442(7) . ?
N1 C11 1.394(7) . ?
N1 C1 1.305(8) . ?
N8 N7 1.356(6) . ?
N8 C19 1.329(7) . ?
C53 C52 1.392(8) . ?
C53 C54 1.388(10) . ?
N4 C22 1.321(7) . ?
N2 C12 1.384(8) . ?
N2 C10 1.324(8) . ?
C51 C52 1.381(8) . ?
C51 C56 1.391(8) . ?
C22 C21 1.414(8) . ?
N7 C17 1.329(7) . ?
N7 C13 1.442(7) . ?
N5 C14 1.326(7) . ?
N5 C13 1.463(7) . ?
C17 C18 1.367(9) . ?
C12 C11 1.381(9) . ?
C12 C7 1.411(9) . ?
C38 C39 1.351(10) . ?
C38 C43 1.400(9) . ?
C27 C28 1.423(9) . ?
C27 C32 1.519(11) . ?
C27 C26 1.410(9) . ?
C25 C24 1.428(9) . ?
C25 C30 1.547(10) . ?
C25 C26 1.420(10) . ?
C11 C4 1.398(9) . ?
C3 C4 1.391(13) . ?
C3 C2 1.348(12) . ?
C14 C15 1.390(10) . ?
C19 C18 1.401(8) . ?
C1 C2 1.409(9) . ?
C10 C9 1.403(9) . ?
C39 C40 1.416(10) . ?
C43 C42 1.395(11) . ?
C4 C5 1.443(11) . ?
C16 C15 1.380(10) . ?
C20 C21 1.360(10) . ?
C40 C41 1.327(13) . ?
C56 C55 1.375(10) . ?
C42 C41 1.368(14) . ?
C54 C55 1.377(11) . ?
C28 C24 1.441(9) . ?
C28 C1BA 1.487(10) . ?
C29 C24 1.493(9) . ?
C9 C8 1.378(14) . ?
C8 C7 1.370(14) . ?
C6 C7 1.424(13) . ?
C6 C5 1.367(14) . ?
C26 C31 1.523(10) . ?
C45 C46 1.386(8) . ?
C45 C50 1.361(8) . ?
C46 C47 1.418(10) . ?
C50 C49 1.354(10) . ?
C33 C9AA 1.350(11) . ?
C33 C34 1.389(12) . ?
C9AA C37 1.413(11) . ?
C34 C35 1.379(14) . ?
C47 C48 1.364(12) . ?
C48 C49 1.383(13) . ?
C37 C36 1.333(17) . ?
C35 C36 1.385(19) . ?
P3 F4 1.570(5) . ?
P3 F6 1.496(10) . ?
P3 F1 1.451(9) . ?
P3 F3 1.541(10) . ?
P3 F2 1.544(5) . ?
P3 F5 1.455(10) . ?

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
P1 Ru2 P2 71.39(6) . . ?
N9 Ru2 P2 88.44(12) . . ?
N9 Ru2 P1 87.21(12) . . ?
N9 Ru2 C27 97.2(2) . . ?
N9 Ru2 C25 153.1(2) . . ?
N9 Ru2 C28 90.7(2) . . ?
N9 Ru2 C24 118.9(2) . . ?
N9 Ru2 C26 131.7(2) . . ?
C27 Ru2 P2 166.39(19) . . ?
C27 Ru2 P1 121.09(19) . . ?
C27 Ru2 C28 37.2(2) . . ?
C27 Ru2 C24 62.5(2) . . ?
C27 Ru2 C26 37.0(2) . . ?
C25 Ru2 P2 107.97(19) . . ?
C25 Ru2 P1 117.79(18) . . ?
C25 Ru2 C27 62.5(3) . . ?
C25 Ru2 C28 62.5(2) . . ?
C25 Ru2 C24 37.6(2) . . ?
C25 Ru2 C26 37.5(3) . . ?
C28 Ru2 P2 130.84(18) . . ?
C28 Ru2 P1 157.63(18) . . ?
C24 Ru2 P2 103.97(17) . . ?
C24 Ru2 P1 153.70(18) . . ?
C24 Ru2 C28 37.4(2) . . ?
C26 Ru2 P2 139.79(17) . . ?
C26 Ru2 P1 103.63(18) . . ?
C26 Ru2 C28 62.1(2) . . ?
C26 Ru2 C24 62.5(2) . . ?
N6 Ru1 N8 86.42(17) . . ?
N6 Ru1 N4 83.30(18) . . ?
N1 Ru1 N6 177.78(19) . . ?
N1 Ru1 N8 92.51(18) . . ?
N1 Ru1 N4 98.56(19) . . ?
N4 Ru1 N8 85.16(17) . . ?
N2 Ru1 N6 98.4(2) . . ?
N2 Ru1 N1 79.6(2) . . ?
N2 Ru1 N8 88.93(17) . . ?
N2 Ru1 N4 173.73(17) . . ?
C23 Ru1 N6 91.33(19) . . ?
C23 Ru1 N1 89.73(19) . . ?
C23 Ru1 N8 177.74(19) . . ?
C23 Ru1 N4 94.83(19) . . ?
C23 Ru1 N2 91.16(19) . . ?
C51 P2 Ru2 124.54(19) . . ?
C51 P2 C44 105.1(3) . . ?
C44 P2 Ru2 95.99(18) . . ?
C45 P2 Ru2 120.16(18) . . ?
C45 P2 C51 101.9(3) . . ?
C45 P2 C44 106.9(3) . . ?
C44 P1 Ru2 95.99(18) . . ?
C38 P1 Ru2 122.8(2) . . ?
C38 P1 C44 106.2(3) . . ?
C33 P1 Ru2 123.3(3) . . ?
C33 P1 C44 104.4(3) . . ?
C33 P1 C38 101.3(3) . . ?
F10 P4 F12 89.0(3) . . ?
F10 P4 F9 89.8(3) . . ?
F10 P4 F7 88.7(3) . . ?
F12 P4 F9 89.0(3) . . ?
F8 P4 F10 178.8(3) . . ?
F8 P4 F12 89.9(3) . . ?
F8 P4 F9 89.9(3) . . ?
F8 P4 F7 91.5(3) . . ?
F7 P4 F12 89.2(3) . . ?
F7 P4 F9 177.7(4) . . ?
F11 P4 F10 89.5(3) . . ?
F11 P4 F12 177.8(3) . . ?
F11 P4 F8 91.7(3) . . ?
F11 P4 F9 92.5(3) . . ?
F11 P4 F7 89.2(3) . . ?
N5 N6 Ru1 118.8(3) . . ?
C16 N6 Ru1 137.1(4) . . ?
C16 N6 N5 103.8(5) . . ?
C23 N9 Ru2 173.3(4) . . ?
N4 N3 C13 120.4(4) . . ?
C20 N3 N4 110.3(5) . . ?
C20 N3 C13 129.3(5) . . ?
C11 N1 Ru1 113.5(4) . . ?
C1 N1 Ru1 129.7(4) . . ?
C1 N1 C11 116.8(5) . . ?
N7 N8 Ru1 118.0(3) . . ?
C19 N8 Ru1 136.6(4) . . ?
C19 N8 N7 105.5(4) . . ?
C54 C53 C52 119.5(6) . . ?
N3 N4 Ru1 116.7(3) . . ?
C22 N4 Ru1 137.3(4) . . ?
C22 N4 N3 105.7(4) . . ?
C12 N2 Ru1 113.4(4) . . ?
C10 N2 Ru1 127.7(4) . . ?
C10 N2 C12 118.6(5) . . ?
C52 C51 P2 120.7(4) . . ?
C52 C51 C56 119.3(5) . . ?
C56 C51 P2 120.0(5) . . ?
N4 C22 C21 110.8(6) . . ?
N8 N7 C13 118.8(4) . . ?
C17 N7 N8 111.3(4) . . ?
C17 N7 C13 129.8(5) . . ?
P2 C44 P1 93.6(3) . . ?
N6 N5 C13 118.3(4) . . ?
C14 N5 N6 112.9(5) . . ?
C14 N5 C13 128.2(5) . . ?
N7 C17 C18 107.9(5) . . ?
N2 C12 C7 121.4(7) . . ?
C11 C12 N2 117.4(5) . . ?
C11 C12 C7 121.1(7) . . ?
C39 C38 P1 123.2(5) . . ?
C39 C38 C43 119.6(7) . . ?
C43 C38 P1 116.9(6) . . ?
N9 C23 Ru1 178.3(5) . . ?
C28 C27 Ru2 72.8(3) . . ?
C28 C27 C32 124.8(7) . . ?
C32 C27 Ru2 125.6(6) . . ?
C26 C27 Ru2 72.0(3) . . ?
C26 C27 C28 109.1(6) . . ?
C26 C27 C32 125.9(7) . . ?
C24 C25 Ru2 73.6(3) . . ?
C24 C25 C30 121.8(7) . . ?
C30 C25 Ru2 132.9(5) . . ?
C26 C25 Ru2 72.9(4) . . ?
C26 C25 C24 109.2(6) . . ?
C26 C25 C30 126.9(7) . . ?
N1 C11 C4 121.9(6) . . ?
C12 C11 N1 115.9(5) . . ?
C12 C11 C4 122.2(6) . . ?
C2 C3 C4 120.8(7) . . ?
N5 C14 C15 106.4(6) . . ?
N8 C19 C18 110.4(5) . . ?
C51 C52 C53 120.4(5) . . ?
N1 C1 C2 124.6(7) . . ?
N2 C10 C9 122.3(8) . . ?
C38 C39 C40 120.8(8) . . ?
C42 C43 C38 117.8(8) . . ?
C11 C4 C5 116.5(8) . . ?
C3 C4 C11 117.8(6) . . ?
C3 C4 C5 125.7(7) . . ?
N6 C16 C15 111.5(6) . . ?
C17 C18 C19 104.9(5) . . ?
N3 C20 C21 108.4(6) . . ?
C41 C40 C39 120.1(9) . . ?
C55 C56 C51 120.4(7) . . ?
C41 C42 C43 121.9(8) . . ?
C55 C54 C53 120.0(6) . . ?
C27 C28 Ru2 70.0(3) . . ?
C27 C28 C24 107.6(5) . . ?
C27 C28 C1BA 126.9(7) . . ?
C24 C28 Ru2 71.1(3) . . ?
C24 C28 C1BA 125.5(7) . . ?
C1BA C28 Ru2 125.3(5) . . ?
N3 C13 N7 110.0(5) . . ?
N3 C13 N5 109.6(4) . . ?
N7 C13 N5 112.3(5) . . ?
C8 C9 C10 118.9(8) . . ?
C16 C15 C14 105.5(6) . . ?
C25 C24 Ru2 68.9(3) . . ?
C25 C24 C28 106.6(6) . . ?
C25 C24 C29 127.6(7) . . ?
C28 C24 Ru2 71.5(3) . . ?
C28 C24 C29 125.4(7) . . ?
C29 C24 Ru2 129.6(5) . . ?
C7 C8 C9 120.6(7) . . ?
C5 C6 C7 121.1(8) . . ?
C12 C7 C6 117.4(9) . . ?
C8 C7 C12 118.1(8) . . ?
C8 C7 C6 124.5(8) . . ?
C3 C2 C1 117.9(8) . . ?
C6 C5 C4 121.4(8) . . ?
C27 C26 Ru2 70.9(3) . . ?
C27 C26 C25 107.3(6) . . ?
C27 C26 C31 125.8(7) . . ?
C25 C26 Ru2 69.6(3) . . ?
C25 C26 C31 126.8(7) . . ?
C31 C26 Ru2 127.4(5) . . ?
C46 C45 P2 117.5(4) . . ?
C50 C45 P2 125.2(5) . . ?
C50 C45 C46 117.2(6) . . ?
C20 C21 C22 104.8(5) . . ?
C45 C46 C47 119.4(6) . . ?
C49 C50 C45 123.9(7) . . ?
C9AA C33 P1 120.2(6) . . ?
C9AA C33 C34 117.1(8) . . ?
C34 C33 P1 122.5(7) . . ?
C56 C55 C54 120.3(7) . . ?
C33 C9AA C37 122.9(9) . . ?
C40 C41 C42 119.8(8) . . ?
C35 C34 C33 121.4(13) . . ?
C48 C47 C46 121.0(7) . . ?
C47 C48 C49 118.5(7) . . ?
C50 C49 C48 119.8(8) . . ?
C36 C37 C9AA 118.1(11) . . ?
C34 C35 C36 119.0(12) . . ?
C37 C36 C35 121.4(9) . . ?
F6 P3 F4 88.3(3) . . ?
F6 P3 F3 84.5(10) . . ?
F6 P3 F2 92.2(4) . . ?
F1 P3 F4 91.2(5) . . ?
F1 P3 F6 88.0(10) . . ?
F1 P3 F3 172.4(12) . . ?
F1 P3 F2 90.2(5) . . ?
F1 P3 F5 91.0(11) . . ?
F3 P3 F4 87.5(4) . . ?
F3 P3 F2 91.2(5) . . ?
F2 P3 F4 178.5(4) . . ?
F5 P3 F4 89.8(5) . . ?
F5 P3 F6 177.8(8) . . ?
F5 P3 F3 96.4(11) . . ?
F5 P3 F2 89.7(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1894312'
loop_
_audit_author_name
_audit_author_address
'Lintao Zhang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;

_audit_creation_date             2019-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H61 N9 P2 Ru2, 2(F6 P)'
_chemical_formula_sum            'C59 H61 F12 N9 P4 Ru2'
_chemical_formula_weight         1450.19
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2590 0.8360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.330(4)
_cell_length_b                   24.429(6)
_cell_length_c                   19.346(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6772(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15721
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.1055
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8371
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34227
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.413
_diffrn_reflns_theta_min         2.674
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                5600
_reflns_number_total             7987
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 
;
 Flack x determined using 1557 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7987
_refine_ls_number_restraints     293
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0811
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1440P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2346
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H21A,H21B} of C21, {H32,H32A} of C32
 At 1.5 times of:
  All C(H,H,H) groups, {H20A,H20B} of C20
2. Restrained distances
 P3-F6 = P3-F7 = P3-F8 = P3-F9 = P3-F10_$1
 1.58 with sigma of 0.01
 F10-F6 = F10-F7 = F10-F8 = F10-F9 = F9-F8 = F9-F6 = F7-F6 = F7-F8
 2.23 with sigma of 0.01
 C31-C30 = C30-C29 = C29-C28
 1.38 with sigma of 0.01
 C28-C30 = C30-C32 = C31-C33 = C32-C28 = C33-C29
 2.39 with sigma of 0.01
 C33A-C28
 1.38 with sigma of 0.01
 C28-C30
 2.39 with sigma of 0.01
 C29-C31
 2.39 with sigma of 0.01
 C30-C32
 2.39 with sigma of 0.01
 C31-C33A
 2.39 with sigma of 0.01
 C32-C28
 2.39 with sigma of 0.01
 C33A-C29
 2.39 with sigma of 0.01
3. Restrained planarity
 C29, C28, C30, C31, C32, C33
 with sigma of 0.01
 C33A, C28, C32, C29, C30, C31
 with sigma of 0.01
4. Rigid bond restraints
 C31, C32, C33, C33A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C8, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P1, C28
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C29, C30
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 P3, F8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C31 \\sim C30 \\sim C32: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C30 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C7 \\sim C1 \\sim C2
\\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26
\\sim C27 \\sim C29 \\sim C28 \\sim C31 \\sim C30 \\sim C21 \\sim C33 \\sim C32
\\sim C33A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F6) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F8) \\sim
Ueq, Uanis(F7) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F3)
\\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(P2) \\sim Ueq,
Uanis(P3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Others
 Fixed Sof: C33(0.5) H33(0.5) H32(0.5) H32A(0.5) C33A(0.5) H33A(0.5)
7.a Riding coordinates:
 C20(H20A,H20B)
7.b Ternary CH refined with riding coordinates:
 C7(H7)
7.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
7.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C1(H1), C2(H2),
 C4(H4), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C31(H31),
 C30(H30), C33(H33), C32(H32), C32(H32A), C33A(H33A)
7.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.000000 0.26992(2) 0.85131(3) 0.06123(11) Uani 1 2 d S T P . .
Ru2 Ru 0.000000 0.20321(2) 0.59276(3) 0.06118(12) Uani 1 2 d S T P . .
C8 C -0.1472(4) 0.1499(2) 0.9631(3) 0.0974(15) Uani 1 1 d . U . . .
H8 H -0.152831 0.129930 1.003820 0.117 Uiso 1 1 calc R . . . .
C9 C -0.2013(4) 0.1451(2) 0.9070(3) 0.0952(14) Uani 1 1 d . U . . .
H9 H -0.251227 0.121291 0.900570 0.114 Uiso 1 1 calc R . . . .
C10 C -0.1653(3) 0.1844(2) 0.8591(3) 0.0834(14) Uani 1 1 d . U . . .
H10 H -0.189199 0.190281 0.815060 0.100 Uiso 1 1 calc R . . . .
C11 C 0.000000 0.2878(4) 1.0717(4) 0.102(2) Uani 1 2 d S TU P . .
H11 H 0.000000 0.271120 1.114935 0.122 Uiso 1 2 calc RS T P . .
C12 C 0.000000 0.3425(4) 1.0571(4) 0.1015(18) Uani 1 2 d S TU P . .
H12 H 0.000000 0.370854 1.089149 0.122 Uiso 1 2 calc RS T P . .
C13 C 0.000000 0.3480(4) 0.9860(4) 0.099(2) Uani 1 2 d S TU P . .
H13 H 0.000000 0.381278 0.962706 0.118 Uiso 1 2 calc RS T P . .
C7 C 0.000000 0.2040(3) 0.9885(3) 0.077(2) Uani 1 2 d S TU P . .
H7 H 0.000000 0.183307 1.031903 0.093 Uiso 1 2 calc RS T P . .
C1 C -0.1831(4) 0.3292(2) 0.8257(3) 0.0909(16) Uani 1 1 d . U . . .
H1 H -0.210637 0.296345 0.838739 0.109 Uiso 1 1 calc R . . . .
C2 C -0.2423(5) 0.3722(2) 0.8090(4) 0.1063(16) Uani 1 1 d . U . . .
H2 H -0.306640 0.367129 0.808815 0.128 Uiso 1 1 calc R . . . .
C3 C -0.2042(5) 0.4226(2) 0.7928(4) 0.1136(16) Uani 1 1 d . U . . .
C4 C -0.1026(4) 0.4250(2) 0.7883(4) 0.1024(15) Uani 1 1 d . U . . .
H4 H -0.073578 0.457592 0.775797 0.123 Uiso 1 1 calc R . . . .
C5 C -0.0507(4) 0.38043(18) 0.8020(3) 0.0895(15) Uani 1 1 d . U . . .
C6 C -0.2629(6) 0.4721(3) 0.7749(6) 0.163(3) Uani 1 1 d . U . . .
H6A H -0.323259 0.460381 0.759294 0.245 Uiso 1 1 calc GR . . . .
H6B H -0.232795 0.492705 0.739038 0.245 Uiso 1 1 calc GR . . . .
H6C H -0.269975 0.494742 0.815205 0.245 Uiso 1 1 calc GR . . . .
C14 C 0.000000 0.2415(2) 0.7537(3) 0.0578(15) Uani 1 2 d S TU P . .
C15 C -0.0475(4) 0.28269(18) 0.5486(3) 0.0865(13) Uani 1 1 d . U . . .
C16 C -0.0807(5) 0.2396(2) 0.5033(3) 0.1022(15) Uani 1 1 d . U . . .
C17 C 0.000000 0.2124(4) 0.4795(5) 0.116(2) Uani 1 2 d S TU P . .
C18 C -0.1090(5) 0.3263(2) 0.5801(4) 0.111(2) Uani 1 1 d . U . . .
H18A H -0.079661 0.340671 0.620870 0.167 Uiso 1 1 calc GR . . . .
H18B H -0.168273 0.310697 0.592135 0.167 Uiso 1 1 calc GR . . . .
H18C H -0.118097 0.355314 0.547290 0.167 Uiso 1 1 calc GR . . . .
C19 C -0.1826(6) 0.2274(4) 0.4789(5) 0.159(3) Uani 1 1 d . U . . .
H19A H -0.203861 0.193899 0.499528 0.238 Uiso 1 1 calc GR . . . .
H19B H -0.183766 0.223894 0.429454 0.238 Uiso 1 1 calc GR . . . .
H19C H -0.222836 0.256864 0.492664 0.238 Uiso 1 1 calc GR . . . .
C20 C 0.000000 0.1763(4) 0.4213(6) 0.147(4) Uani 1 2 d S TU P . .
H20A H 0.000000 0.195710 0.378207 0.221 Uiso 1 2 d RS T P . .
H20B H 0.054700 0.153720 0.424167 0.221 Uiso 1 1 d R . . . .
C22 C -0.2092(3) 0.1642(2) 0.6741(3) 0.0821(13) Uani 1 1 d . U . . .
C23 C -0.2291(3) 0.2187(2) 0.6762(3) 0.0844(14) Uani 1 1 d . U . . .
H23 H -0.189920 0.243983 0.654975 0.101 Uiso 1 1 calc R . . . .
C24 C -0.3089(3) 0.2358(3) 0.7105(4) 0.0980(16) Uani 1 1 d . U . . .
H24 H -0.322165 0.273074 0.712128 0.118 Uiso 1 1 calc R . . . .
C25 C -0.3649(4) 0.2026(3) 0.7399(4) 0.1152(18) Uani 1 1 d . U . . .
H25 H -0.416247 0.215679 0.764214 0.138 Uiso 1 1 calc R . . . .
C26 C -0.3485(4) 0.1471(3) 0.7354(4) 0.1179(17) Uani 1 1 d . U . . .
H26 H -0.392629 0.122919 0.752936 0.142 Uiso 1 1 calc R . . . .
C27 C -0.2721(4) 0.1276(3) 0.7071(4) 0.1071(16) Uani 1 1 d . U . . .
H27 H -0.259438 0.090245 0.708574 0.129 Uiso 1 1 calc R . . . .
C29 C -0.24489(13) 0.09936(6) 0.53963(6) 0.1306(17) Uani 1 1 d D U . . .
H29 H -0.279569 0.129679 0.553240 0.157 Uiso 1 1 calc R . . . .
C28 C -0.15820(13) 0.08965(6) 0.56906(6) 0.1214(15) Uani 1 1 d D U . . .
C31 C -0.2295(3) 0.01926(14) 0.46958(15) 0.175(2) Uani 1 1 d D U . . .
H31 H -0.253438 -0.004276 0.436231 0.210 Uiso 1 1 calc R . . . .
C30 C -0.27973(15) 0.06426(8) 0.49034(8) 0.1582(17) Uani 1 1 d D U . . .
H30 H -0.337923 0.071062 0.470867 0.190 Uiso 1 1 calc R . . . .
C21 C -0.0463(4) 0.0915(2) 0.6926(4) 0.118(2) Uani 1 1 d . U . . .
H21A H -0.067441 0.101419 0.738566 0.142 Uiso 1 1 calc R . . . .
H21B H -0.067444 0.054404 0.683781 0.142 Uiso 1 1 calc R . . . .
N2 N -0.0829(3) 0.18921(17) 0.9501(2) 0.0813(12) Uani 1 1 d . . . . .
N3 N -0.0952(3) 0.21067(14) 0.8853(2) 0.0659(10) Uani 1 1 d . . . . .
N4 N 0.000000 0.2621(3) 1.0053(3) 0.085(2) Uani 1 2 d S T P . .
N5 N 0.000000 0.2995(3) 0.9556(3) 0.0812(19) Uani 1 2 d S T P . .
N1 N -0.0918(3) 0.33106(14) 0.8246(2) 0.0674(10) Uani 1 1 d . . . . .
N6 N 0.000000 0.22793(18) 0.6958(2) 0.0529(11) Uani 1 2 d S T P . .
P1 P -0.10537(8) 0.13858(5) 0.62816(8) 0.0734(4) Uani 1 1 d . U . . .
P2 P 0.000000 0.11640(9) 1.17200(12) 0.0897(7) Uani 1 2 d S TU P . .
P3 P -0.500000 0.05916(8) 0.89947(10) 0.0830(6) Uani 1 2 d DS TU P . .
F1 F 0.000000 0.1265(5) 1.2482(6) 0.262(5) Uani 1 2 d S TU P . .
F2 F 0.000000 0.0569(3) 1.1891(5) 0.181(3) Uani 1 2 d S TU P . .
F3 F 0.000000 0.0969(3) 1.0948(4) 0.182(3) Uani 1 2 d S TU P . .
F4 F 0.000000 0.1791(3) 1.1526(5) 0.189(4) Uani 1 2 d S TU P . .
F5 F -0.1011(5) 0.1155(4) 1.1756(6) 0.290(4) Uani 1 1 d . U . . .
F6 F -0.500000 0.0736(2) 0.97757(19) 0.267(5) Uani 1 2 d DS TU P . .
F7 F -0.500000 -0.00432(13) 0.9171(2) 0.1276(19) Uani 1 2 d DS TU P . .
F8 F -0.500000 0.0448(2) 0.81903(18) 0.199(4) Uani 1 2 d DS TU P . .
F9 F -0.500000 0.12259(13) 0.8791(2) 0.132(2) Uani 1 2 d DS TU P . .
F10 F -0.3917(2) 0.05892(18) 0.8966(2) 0.234(3) Uani 1 1 d D U . . .
C33 C -0.1079(3) 0.0448(2) 0.5484(2) 0.156(2) Uiso 0.5 1 d D U . A 1
H33 H -0.049719 0.038127 0.567917 0.187 Uiso 0.5 1 calc R . . A 1
C32 C -0.14302(17) 0.00924(8) 0.49861(8) 0.1726(16) Uani 1 1 d D U . . .
H32 H -0.108483 -0.021121 0.484946 0.207 Uiso 0.5 1 calc R . . A 1
H32A H -0.108540 -0.021124 0.484876 0.207 Uiso 0.5 1 calc R . . A 2
C33A C -0.10781(14) 0.04461(7) 0.54833(6) 0.156(2) Uiso 0.5 1 d D U . A 2
H33A H -0.049621 0.037805 0.567804 0.187 Uiso 0.5 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C14 2.012(6) . ?
Ru1 N3 2.095(4) . ?
Ru1 N3 2.095(4) 3 ?
Ru1 N5 2.143(6) . ?
Ru1 N1 2.056(4) 3 ?
Ru1 N1 2.056(4) . ?
Ru2 C15 2.228(5) 3 ?
Ru2 C15 2.228(5) . ?
Ru2 C16 2.264(7) . ?
Ru2 C16 2.264(7) 3 ?
Ru2 C17 2.202(10) . ?
Ru2 N6 2.083(5) . ?
Ru2 P1 2.2894(13) 3 ?
Ru2 P1 2.2894(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.339(9) . ?
C8 N2 1.354(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.430(8) . ?
C10 H10 0.9300 . ?
C10 N3 1.296(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.365(14) . ?
C11 N4 1.429(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(11) . ?
C13 H13 0.9300 . ?
C13 N5 1.323(11) . ?
C7 H7 0.9800 . ?
C7 N2 1.447(6) . ?
C7 N2 1.447(6) 3 ?
C7 N4 1.457(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(8) . ?
C1 N1 1.310(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(9) . ?
C3 C4 1.460(9) . ?
C3 C6 1.514(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.346(7) . ?
C5 C5 1.452(11) 3 ?
C5 N1 1.412(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C14 N6 1.167(8) . ?
C15 C15 1.361(11) 3 ?
C15 C16 1.450(8) . ?
C15 C18 1.511(8) . ?
C16 C17 1.411(9) . ?
C16 C19 1.564(11) . ?
C17 C20 1.430(15) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9596 . ?
C20 H20B 0.9602 . ?
C22 C23 1.363(8) . ?
C22 C27 1.421(8) . ?
C22 P1 1.843(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.275(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.314(9) . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.387(2) . ?
C29 C30 1.376(2) . ?
C28 P1 1.819(2) . ?
C28 C33 1.370(5) . ?
C28 C33A 1.376(2) . ?
C31 H31 0.9300 . ?
C31 C30 1.374(4) . ?
C31 C32 1.382(4) . ?
C30 H30 0.9300 . ?
C21 C21 1.328(11) 3 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 P1 1.896(7) . ?
N2 N3 1.371(6) . ?
N4 N5 1.327(9) . ?
P2 F1 1.494(12) . ?
P2 F2 1.490(7) . ?
P2 F3 1.568(8) . ?
P2 F4 1.578(8) . ?
P2 F5 1.451(7) 3 ?
P2 F5 1.451(7) . ?
P3 F6 1.552(4) . ?
P3 F7 1.588(4) . ?
P3 F8 1.595(4) . ?
P3 F9 1.599(4) . ?
P3 F10 1.553(3) . ?
P3 F10 1.553(3) 3_455 ?
C33 H33 0.9300 . ?
C33 C32 1.392(5) . ?
C32 H32 0.9300 . ?
C32 H32A 0.9300 . ?
C32 C33A 1.388(2) . ?
C33A H33A 0.9300 . ?

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
C14 Ru1 N3 93.23(16) . . ?
C14 Ru1 N3 93.23(16) . 3 ?
C14 Ru1 N5 179.6(2) . . ?
C14 Ru1 N1 90.82(16) . 3 ?
C14 Ru1 N1 90.82(16) . . ?
N3 Ru1 N3 81.3(2) 3 . ?
N3 Ru1 N5 86.43(17) . . ?
N3 Ru1 N5 86.43(17) 3 . ?
N1 Ru1 N3 99.44(14) 3 3 ?
N1 Ru1 N3 175.84(15) 3 . ?
N1 Ru1 N3 99.44(14) . . ?
N1 Ru1 N3 175.84(15) . 3 ?
N1 Ru1 N5 89.52(17) . . ?
N1 Ru1 N5 89.52(17) 3 . ?
N1 Ru1 N1 79.6(2) . 3 ?
C15 Ru2 C15 35.6(3) . 3 ?
C15 Ru2 C16 61.3(2) 3 . ?
C15 Ru2 C16 37.7(2) 3 3 ?
C15 Ru2 C16 61.3(2) . 3 ?
C15 Ru2 C16 37.7(2) . . ?
C15 Ru2 P1 156.53(15) . 3 ?
C15 Ru2 P1 156.53(15) 3 . ?
C15 Ru2 P1 120.94(15) . . ?
C15 Ru2 P1 120.94(15) 3 3 ?
C16 Ru2 C16 61.4(4) 3 . ?
C16 Ru2 P1 99.38(18) . . ?
C16 Ru2 P1 146.78(17) 3 . ?
C16 Ru2 P1 99.38(18) 3 3 ?
C16 Ru2 P1 146.78(17) . 3 ?
C17 Ru2 C15 61.9(3) . 3 ?
C17 Ru2 C15 61.9(3) . . ?
C17 Ru2 C16 36.8(2) . 3 ?
C17 Ru2 C16 36.8(2) . . ?
C17 Ru2 P1 111.59(19) . 3 ?
C17 Ru2 P1 111.60(19) . . ?
N6 Ru2 C15 96.55(18) . 3 ?
N6 Ru2 C15 96.55(18) . . ?
N6 Ru2 C16 128.17(19) . . ?
N6 Ru2 C16 128.16(19) . 3 ?
N6 Ru2 C17 157.3(3) . . ?
N6 Ru2 P1 85.04(10) . . ?
N6 Ru2 P1 85.05(10) . 3 ?
P1 Ru2 P1 82.53(7) 3 . ?
C9 C8 H8 126.1 . . ?
C9 C8 N2 107.8(5) . . ?
N2 C8 H8 126.1 . . ?
C8 C9 H9 127.6 . . ?
C8 C9 C10 104.9(5) . . ?
C10 C9 H9 127.6 . . ?
C9 C10 H10 124.5 . . ?
N3 C10 C9 111.1(5) . . ?
N3 C10 H10 124.5 . . ?
C12 C11 H11 128.0 . . ?
C12 C11 N4 104.1(7) . . ?
N4 C11 H11 128.0 . . ?
C11 C12 H12 126.2 . . ?
C11 C12 C13 107.5(8) . . ?
C13 C12 H12 126.2 . . ?
C12 C13 H13 124.6 . . ?
N5 C13 C12 110.8(8) . . ?
N5 C13 H13 124.6 . . ?
N2 C7 H7 108.1 . . ?
N2 C7 H7 108.1 3 . ?
N2 C7 N2 110.4(5) . 3 ?
N2 C7 N4 111.0(4) 3 . ?
N2 C7 N4 111.0(4) . . ?
N4 C7 H7 108.1 . . ?
C2 C1 H1 117.2 . . ?
N1 C1 H1 117.2 . . ?
N1 C1 C2 125.6(5) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(6) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 116.3(6) . . ?
C2 C3 C6 123.0(6) . . ?
C4 C3 C6 120.6(6) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C5 123.6(3) . 3 ?
C4 C5 N1 121.4(5) . . ?
N1 C5 C5 114.7(3) . 3 ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N6 C14 Ru1 176.4(5) . . ?
C15 C15 Ru2 72.21(14) 3 . ?
C15 C15 C16 109.1(4) 3 . ?
C15 C15 C18 125.7(3) 3 . ?
C16 C15 Ru2 72.5(3) . . ?
C16 C15 C18 124.4(6) . . ?
C18 C15 Ru2 129.7(4) . . ?
C15 C16 Ru2 69.8(3) . . ?
C15 C16 C19 128.9(6) . . ?
C17 C16 Ru2 69.2(5) . . ?
C17 C16 C15 105.7(6) . . ?
C17 C16 C19 125.3(6) . . ?
C19 C16 Ru2 129.2(5) . . ?
C16 C17 Ru2 74.0(5) . . ?
C16 C17 Ru2 74.0(5) 3 . ?
C16 C17 C16 110.1(9) . 3 ?
C16 C17 C20 123.2(5) . . ?
C16 C17 C20 123.2(5) 3 . ?
C20 C17 Ru2 136.0(8) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 112.3 . . ?
C17 C20 H20B 108.0 . . ?
H20A C20 H20B 109.5 . . ?
C23 C22 C27 118.0(5) . . ?
C23 C22 P1 121.0(4) . . ?
C27 C22 P1 121.0(4) . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.8(5) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.7(7) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(7) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.7(7) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 H27 120.4 . . ?
C26 C27 C22 119.1(7) . . ?
C26 C27 H27 120.4 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C30 C29 C28 120.19(16) . . ?
C29 C28 P1 121.23(12) . . ?
C33 C28 C29 119.2(2) . . ?
C33 C28 P1 119.3(2) . . ?
C33A C28 C29 119.16(14) . . ?
C33A C28 P1 119.36(14) . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.5(3) . . ?
C32 C31 H31 120.2 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(2) . . ?
C31 C30 H30 119.6 . . ?
C21 C21 H21A 108.2 3 . ?
C21 C21 H21B 108.2 3 . ?
C21 C21 P1 116.50(18) 3 . ?
H21A C21 H21B 107.3 . . ?
P1 C21 H21A 108.2 . . ?
P1 C21 H21B 108.2 . . ?
C8 N2 C7 129.8(5) . . ?
C8 N2 N3 110.7(4) . . ?
N3 N2 C7 118.7(4) . . ?
C10 N3 Ru1 136.5(4) . . ?
C10 N3 N2 105.5(4) . . ?
N2 N3 Ru1 117.9(3) . . ?
C11 N4 C7 129.0(7) . . ?
N5 N4 C11 110.5(7) . . ?
N5 N4 C7 120.6(6) . . ?
C13 N5 Ru1 136.1(5) . . ?
C13 N5 N4 107.0(6) . . ?
N4 N5 Ru1 116.8(5) . . ?
C1 N1 Ru1 127.6(3) . . ?
C1 N1 C5 116.8(4) . . ?
C5 N1 Ru1 115.5(3) . . ?
C14 N6 Ru2 179.7(4) . . ?
C22 P1 Ru2 116.29(17) . . ?
C22 P1 C21 104.4(3) . . ?
C28 P1 Ru2 122.65(9) . . ?
C28 P1 C22 100.96(18) . . ?
C28 P1 C21 101.6(2) . . ?
C21 P1 Ru2 108.72(18) . . ?
F1 P2 F3 171.8(6) . . ?
F1 P2 F4 94.3(6) . . ?
F2 P2 F1 86.7(6) . . ?
F2 P2 F3 85.1(5) . . ?
F2 P2 F4 179.0(5) . . ?
F3 P2 F4 93.9(5) . . ?
F5 P2 F1 87.4(5) . . ?
F5 P2 F1 87.4(5) 3 . ?
F5 P2 F2 88.6(4) 3 . ?
F5 P2 F2 88.6(4) . . ?
F5 P2 F3 92.4(5) . . ?
F5 P2 F3 92.4(5) 3 . ?
F5 P2 F4 91.5(4) 3 . ?
F5 P2 F4 91.5(4) . . ?
F5 P2 F5 174.2(10) 3 . ?
F6 P3 F7 90.7(3) . . ?
F6 P3 F8 179.5(3) . . ?
F6 P3 F9 91.1(3) . . ?
F6 P3 F10 92.04(19) . 3_455 ?
F6 P3 F10 92.04(19) . . ?
F7 P3 F8 89.7(2) . . ?
F7 P3 F9 178.2(3) . . ?
F8 P3 F9 88.4(3) . . ?
F10 P3 F7 90.23(18) 3_455 . ?
F10 P3 F7 90.23(18) . . ?
F10 P3 F8 87.95(19) 3_455 . ?
F10 P3 F8 87.95(19) . . ?
F10 P3 F9 89.70(18) . . ?
F10 P3 F9 89.70(18) 3_455 . ?
F10 P3 F10 175.9(4) 3_455 . ?
C28 C33 H33 119.6 . . ?
C28 C33 C32 120.7(3) . . ?
C32 C33 H33 119.6 . . ?
C31 C32 C33 119.6(3) . . ?
C31 C32 H32 120.2 . . ?
C31 C32 H32A 120.1 . . ?
C31 C32 C33A 119.8(2) . . ?
C33 C32 H32 120.2 . . ?
C33A C32 H32A 120.1 . . ?
C28 C33A C32 120.60(18) . . ?
C28 C33A H33A 119.7 . . ?
C32 C33A H33A 119.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1894308'
loop_
_audit_author_name
_audit_author_address
'Lintao Zhang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;

_audit_creation_date             2019-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H57 N9 P2 Ru2, 2(F6 P)'
_chemical_formula_sum            'C59 H57 F12 N9 P4 Ru2'
_chemical_formula_weight         1446.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.377(7)
_cell_length_b                   15.398(7)
_cell_length_c                   28.270(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.152(6)
_cell_angle_gamma                90
_cell_volume                     6242(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    155001
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5204
_cell_measurement_theta_min      2.0341
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3255
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1230
_diffrn_reflns_av_unetI/netI     0.1396
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            45554
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         2.539
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10538
_reflns_number_total             14215
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.959
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         14215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.110
_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)+(0.0523P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
 C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53),
  C55(H55), C56(H56), C57(H57), C58(H58), C59(H59)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2941(4) 0.8804(4) 0.2189(2) 0.0341(14) Uani 1 1 d . . . . .
H1 H 0.318494 0.930575 0.233380 0.041 Uiso 1 1 calc R . . . .
C2 C 0.2109(4) 0.8857(4) 0.1886(2) 0.0375(15) Uani 1 1 d . . . . .
H2 H 0.182013 0.939327 0.183715 0.045 Uiso 1 1 calc R . . . .
C3 C 0.1727(4) 0.8145(4) 0.1668(2) 0.0396(16) Uani 1 1 d . . . . .
H3 H 0.118426 0.819166 0.146929 0.048 Uiso 1 1 calc R . . . .
C4 C 0.2167(4) 0.7328(4) 0.1747(2) 0.0362(14) Uani 1 1 d . . . . .
C5 C 0.1840(5) 0.6529(5) 0.1545(2) 0.0450(17) Uani 1 1 d . . . . .
H5 H 0.130240 0.652414 0.134108 0.054 Uiso 1 1 calc R . . . .
C6 C 0.2299(5) 0.5773(4) 0.1643(2) 0.0425(16) Uani 1 1 d . . . . .
H6 H 0.206099 0.526127 0.150859 0.051 Uiso 1 1 calc R . . . .
C7 C 0.3128(4) 0.5740(4) 0.1944(2) 0.0341(14) Uani 1 1 d . . . . .
C8 C 0.3665(5) 0.4985(4) 0.2053(2) 0.0430(17) Uani 1 1 d . . . . .
H8 H 0.346743 0.445312 0.192654 0.052 Uiso 1 1 calc R . . . .
C9 C 0.4464(5) 0.5027(4) 0.2341(3) 0.0410(16) Uani 1 1 d . . . . .
H9 H 0.481174 0.452783 0.240889 0.049 Uiso 1 1 calc R . . . .
C10 C 0.4760(4) 0.5827(4) 0.2534(2) 0.0381(15) Uani 1 1 d . . . . .
H10 H 0.530218 0.584946 0.273359 0.046 Uiso 1 1 calc R . . . .
C11 C 0.2992(4) 0.7311(4) 0.2057(2) 0.0278(12) Uani 1 1 d . . . . .
C12 C 0.3478(4) 0.6512(4) 0.2147(2) 0.0297(13) Uani 1 1 d . . . . .
C13 C 0.5162(4) 0.8346(4) 0.3705(2) 0.0313(13) Uani 1 1 d . . . . .
H13 H 0.533955 0.852085 0.403280 0.038 Uiso 1 1 calc R . . . .
C14 C 0.5240(4) 0.9955(4) 0.3548(3) 0.0428(17) Uani 1 1 d . . . . .
H14 H 0.538545 1.015414 0.385528 0.051 Uiso 1 1 calc R . . . .
C15 C 0.5127(4) 1.0451(4) 0.3156(3) 0.0407(16) Uani 1 1 d . . . . .
H15 H 0.518433 1.105116 0.313552 0.049 Uiso 1 1 calc R . . . .
C16 C 0.4902(4) 0.9861(3) 0.2781(3) 0.0345(15) Uani 1 1 d . . . . .
H16 H 0.477988 1.002042 0.246511 0.041 Uiso 1 1 calc R . . . .
C17 C 0.6722(4) 0.7589(4) 0.3767(2) 0.0370(14) Uani 1 1 d . . . . .
H17 H 0.692180 0.771770 0.407974 0.044 Uiso 1 1 calc R . . . .
C18 C 0.7235(5) 0.7175(4) 0.3438(3) 0.0425(17) Uani 1 1 d . . . . .
H18 H 0.784332 0.696887 0.348239 0.051 Uiso 1 1 calc R . . . .
C19 C 0.6639(4) 0.7133(4) 0.3024(2) 0.0338(14) Uani 1 1 d . . . . .
H19 H 0.679780 0.688228 0.274152 0.041 Uiso 1 1 calc R . . . .
C20 C 0.3648(5) 0.7883(4) 0.4044(2) 0.0375(15) Uani 1 1 d . . . . .
H20 H 0.376327 0.804212 0.435999 0.045 Uiso 1 1 calc R . . . .
C21 C 0.2835(5) 0.7566(4) 0.3834(2) 0.0425(16) Uani 1 1 d . . . . .
H21 H 0.228256 0.747280 0.397854 0.051 Uiso 1 1 calc R . . . .
C22 C 0.2994(4) 0.7409(4) 0.3356(2) 0.0350(14) Uani 1 1 d . . . . .
H22 H 0.256039 0.717505 0.313083 0.042 Uiso 1 1 calc R . . . .
C23 C 0.5316(4) 0.7941(3) 0.2084(2) 0.0238(12) Uani 1 1 d . . . . .
C24 C 0.7524(4) 0.8584(4) 0.1376(2) 0.0280(12) Uani 1 1 d . . . . .
C25 C 0.7751(4) 0.8098(4) 0.0981(2) 0.0319(13) Uani 1 1 d . . . . .
C26 C 0.7225(4) 0.8426(4) 0.0566(2) 0.0305(13) Uani 1 1 d . . . . .
C27 C 0.6729(4) 0.9187(4) 0.0719(2) 0.0292(13) Uani 1 1 d . . . . .
C28 C 0.6886(4) 0.9267(3) 0.1214(2) 0.0312(13) Uani 1 1 d . . . . .
C29 C 0.7968(4) 0.8502(4) 0.1868(2) 0.0364(15) Uani 1 1 d . . . . .
H29A H 0.749346 0.841536 0.208566 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.830880 0.902265 0.195118 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.838596 0.801531 0.188381 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.8480(4) 0.7403(4) 0.0981(3) 0.0392(16) Uani 1 1 d . . . . .
H30A H 0.844504 0.704448 0.125689 0.059 Uiso 1 1 calc GR . . . .
H30B H 0.908594 0.766566 0.098493 0.059 Uiso 1 1 calc GR . . . .
H30C H 0.837597 0.705305 0.070094 0.059 Uiso 1 1 calc GR . . . .
C31 C 0.7381(4) 0.8168(4) 0.0065(2) 0.0365(14) Uani 1 1 d . . . . .
H31A H 0.737092 0.754647 0.003936 0.055 Uiso 1 1 calc GR . . . .
H31B H 0.797452 0.838304 -0.001687 0.055 Uiso 1 1 calc GR . . . .
H31C H 0.689595 0.841012 -0.014601 0.055 Uiso 1 1 calc GR . . . .
C32 C 0.6223(5) 0.9855(4) 0.0400(2) 0.0390(15) Uani 1 1 d . . . . .
H32A H 0.620984 0.966325 0.007672 0.058 Uiso 1 1 calc GR . . . .
H32B H 0.654241 1.040113 0.043178 0.058 Uiso 1 1 calc GR . . . .
H32C H 0.559592 0.992163 0.049085 0.058 Uiso 1 1 calc GR . . . .
C33 C 0.6585(5) 1.0000(4) 0.1520(2) 0.0412(16) Uani 1 1 d . . . . .
H33A H 0.623865 1.041789 0.132627 0.062 Uiso 1 1 calc GR . . . .
H33B H 0.712521 1.027431 0.167384 0.062 Uiso 1 1 calc GR . . . .
H33C H 0.619911 0.977626 0.175490 0.062 Uiso 1 1 calc GR . . . .
C34 C 0.4177(4) 0.6947(3) 0.1033(2) 0.0293(13) Uani 1 1 d . . . . .
H34A H 0.414232 0.705194 0.136955 0.035 Uiso 1 1 calc R . . . .
H34B H 0.355144 0.683641 0.089415 0.035 Uiso 1 1 calc R . . . .
C35 C 0.4795(4) 0.6166(3) 0.0959(2) 0.0302(13) Uani 1 1 d . . . . .
H35A H 0.464299 0.592099 0.064659 0.036 Uiso 1 1 calc R . . . .
H35B H 0.468892 0.572416 0.119336 0.036 Uiso 1 1 calc R . . . .
C36 C 0.3847(4) 0.8786(3) 0.0845(2) 0.0294(13) Uani 1 1 d . . . . .
C37 C 0.4132(4) 0.9470(3) 0.1146(2) 0.0331(14) Uani 1 1 d . . . . .
H37 H 0.471822 0.945469 0.130776 0.040 Uiso 1 1 calc R . . . .
C38 C 0.3545(5) 1.0175(4) 0.1206(2) 0.0397(16) Uani 1 1 d . . . . .
H38 H 0.373958 1.063409 0.140311 0.048 Uiso 1 1 calc R . . . .
C39 C 0.2665(5) 1.0182(4) 0.0968(3) 0.0433(17) Uani 1 1 d . . . . .
H39 H 0.227415 1.065393 0.100670 0.052 Uiso 1 1 calc R . . . .
C40 C 0.2354(5) 0.9502(4) 0.0673(2) 0.0418(16) Uani 1 1 d . . . . .
H40 H 0.175979 0.950896 0.051988 0.050 Uiso 1 1 calc R . . . .
C41 C 0.2965(4) 0.8803(4) 0.0615(2) 0.0364(14) Uani 1 1 d . . . . .
H41 H 0.277167 0.834430 0.041766 0.044 Uiso 1 1 calc R . . . .
C42 C 0.4425(4) 0.7666(3) 0.0124(2) 0.0275(12) Uani 1 1 d . . . . .
C43 C 0.4926(4) 0.8118(4) -0.0204(2) 0.0324(14) Uani 1 1 d . . . . .
H43 H 0.532360 0.856481 -0.009813 0.039 Uiso 1 1 calc R . . . .
C44 C 0.4843(5) 0.7913(4) -0.0683(2) 0.0363(15) Uani 1 1 d . . . . .
H44 H 0.517570 0.822431 -0.089637 0.044 Uiso 1 1 calc R . . . .
C45 C 0.4258(5) 0.7239(4) -0.0840(2) 0.0400(16) Uani 1 1 d . . . . .
H45 H 0.421998 0.708287 -0.115906 0.048 Uiso 1 1 calc R . . . .
C46 C 0.3734(4) 0.6800(4) -0.0529(2) 0.0370(15) Uani 1 1 d . . . . .
H46 H 0.333037 0.636150 -0.064018 0.044 Uiso 1 1 calc R . . . .
C47 C 0.3806(4) 0.7008(4) -0.0046(2) 0.0355(14) Uani 1 1 d . . . . .
H47 H 0.344634 0.671301 0.016210 0.043 Uiso 1 1 calc R . . . .
C48 C 0.6550(4) 0.5973(3) 0.0505(2) 0.0293(13) Uani 1 1 d . . . . .
C49 C 0.6122(4) 0.6058(4) 0.0055(2) 0.0326(14) Uani 1 1 d . . . . .
H49 H 0.555940 0.635640 0.001279 0.039 Uiso 1 1 calc R . . . .
C50 C 0.6520(5) 0.5703(4) -0.0338(2) 0.0437(16) Uani 1 1 d . . . . .
H50 H 0.621577 0.575642 -0.063843 0.052 Uiso 1 1 calc R . . . .
C51 C 0.7358(5) 0.5277(5) -0.0282(2) 0.0475(18) Uani 1 1 d . . . . .
H51 H 0.762672 0.504181 -0.054280 0.057 Uiso 1 1 calc R . . . .
C52 C 0.7794(5) 0.5201(5) 0.0161(3) 0.0519(19) Uani 1 1 d . . . . .
H52 H 0.836438 0.491506 0.019902 0.062 Uiso 1 1 calc R . . . .
C53 C 0.7405(5) 0.5543(4) 0.0559(2) 0.0424(16) Uani 1 1 d . . . . .
H53 H 0.771345 0.548560 0.085790 0.051 Uiso 1 1 calc R . . . .
C54 C 0.6572(4) 0.5855(3) 0.1500(2) 0.0269(12) Uani 1 1 d . . . . .
C55 C 0.6440(4) 0.4959(4) 0.1528(2) 0.0356(14) Uani 1 1 d . . . . .
H55 H 0.600814 0.468726 0.131635 0.043 Uiso 1 1 calc R . . . .
C56 C 0.6937(5) 0.4480(4) 0.1862(3) 0.0418(16) Uani 1 1 d . . . . .
H56 H 0.684249 0.388325 0.187253 0.050 Uiso 1 1 calc R . . . .
C57 C 0.7589(4) 0.4862(4) 0.2191(2) 0.0365(15) Uani 1 1 d . . . . .
H57 H 0.793092 0.452728 0.241607 0.044 Uiso 1 1 calc R . . . .
C58 C 0.7707(4) 0.5747(4) 0.2172(2) 0.0340(14) Uani 1 1 d . . . . .
H58 H 0.813598 0.601528 0.238643 0.041 Uiso 1 1 calc R . . . .
C59 C 0.7197(4) 0.6249(4) 0.1836(2) 0.0294(13) Uani 1 1 d . . . . .
H59 H 0.727202 0.684879 0.183585 0.035 Uiso 1 1 calc R . . . .
F7 F 0.4217(3) 1.2226(2) 0.16326(13) 0.0455(10) Uani 1 1 d . . . . .
F8 F 0.3894(3) 1.2995(2) 0.22748(15) 0.0490(10) Uani 1 1 d . . . . .
F9 F 0.5076(3) 1.2332(3) 0.27018(16) 0.0642(13) Uani 1 1 d . . . . .
F10 F 0.5394(3) 1.1557(3) 0.20557(19) 0.0672(14) Uani 1 1 d . . . . .
F11 F 0.3940(3) 1.1539(2) 0.23068(14) 0.0434(9) Uani 1 1 d . . . . .
F12 F 0.5354(3) 1.3023(3) 0.20255(17) 0.0597(12) Uani 1 1 d . . . . .
N1 N 0.3382(3) 0.8045(3) 0.22710(17) 0.0270(10) Uani 1 1 d . . . . .
N2 N 0.4279(3) 0.6564(3) 0.24376(17) 0.0288(11) Uani 1 1 d . . . . .
N3 N 0.5103(3) 0.9107(3) 0.34152(18) 0.0308(11) Uani 1 1 d . . . . .
N4 N 0.4890(3) 0.9042(3) 0.29420(18) 0.0293(11) Uani 1 1 d . . . . .
N5 N 0.5870(3) 0.7773(3) 0.35484(18) 0.0304(11) Uani 1 1 d . . . . .
N6 N 0.5811(3) 0.7499(3) 0.30874(17) 0.0275(10) Uani 1 1 d . . . . .
N7 N 0.4262(3) 0.7919(3) 0.36941(17) 0.0305(11) Uani 1 1 d . . . . .
N8 N 0.3867(3) 0.7646(3) 0.32730(17) 0.0273(10) Uani 1 1 d . . . . .
N9 N 0.5643(3) 0.7957(3) 0.17208(17) 0.0224(10) Uani 1 1 d . . . . .
P1 P 0.46704(10) 0.79012(9) 0.07513(5) 0.0233(3) Uani 1 1 d . . . . .
P2 P 0.60532(10) 0.65114(9) 0.10148(5) 0.0257(3) Uani 1 1 d . . . . .
P4 P 0.46512(12) 1.22795(10) 0.21663(7) 0.0347(4) Uani 1 1 d . . . . .
Ru1 Ru 0.46169(3) 0.78004(3) 0.26692(2) 0.02349(13) Uani 1 1 d . . . . .
Ru2 Ru 0.61937(3) 0.79906(3) 0.10694(2) 0.02270(13) Uani 1 1 d . . . . .
F1 F 0.0230(3) 0.6376(3) 0.05464(17) 0.0729(14) Uani 1 1 d . . . . .
F2 F 0.0512(4) 0.6271(3) -0.02168(17) 0.096(2) Uani 1 1 d . . . . .
F3 F 0.1109(5) 0.7636(5) -0.0177(3) 0.146(3) Uani 1 1 d . . . . .
F4 F 0.0795(3) 0.7729(3) 0.05964(18) 0.0723(14) Uani 1 1 d . . . . .
F5 F 0.1682(3) 0.6647(4) 0.0340(2) 0.0960(18) Uani 1 1 d . . . . .
F6 F -0.0309(3) 0.7423(3) 0.00266(17) 0.0801(16) Uani 1 1 d . . . . .
P3 P 0.06760(15) 0.70234(17) 0.01923(7) 0.0602(6) 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
C1 H1 0.9300 . ?
C1 C2 1.423(8) . ?
C1 N1 1.341(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.355(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.420(9) . ?
C4 C5 1.423(9) . ?
C4 C11 1.422(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.355(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.414(9) . ?
C7 C8 1.417(9) . ?
C7 C12 1.397(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.360(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.401(8) . ?
C10 H10 0.9300 . ?
C10 N2 1.345(7) . ?
C11 C12 1.428(8) . ?
C11 N1 1.382(7) . ?
C12 N2 1.369(7) . ?
C13 H13 0.9800 . ?
C13 N3 1.430(7) . ?
C13 N5 1.442(7) . ?
C13 N7 1.449(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.347(9) . ?
C14 N3 1.369(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.415(9) . ?
C16 H16 0.9300 . ?
C16 N4 1.341(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(9) . ?
C17 N5 1.361(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.401(9) . ?
C19 H19 0.9300 . ?
C19 N6 1.341(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.361(9) . ?
C20 N7 1.374(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.410(9) . ?
C22 H22 0.9300 . ?
C22 N8 1.344(7) . ?
C23 N9 1.160(7) . ?
C23 Ru1 2.008(6) . ?
C24 C25 1.404(8) . ?
C24 C28 1.448(8) . ?
C24 C29 1.493(8) . ?
C24 Ru2 2.237(6) . ?
C25 C26 1.440(8) . ?
C25 C30 1.497(7) . ?
C25 Ru2 2.277(6) . ?
C26 C27 1.454(7) . ?
C26 C31 1.502(8) . ?
C26 Ru2 2.231(6) . ?
C27 C28 1.406(8) . ?
C27 C32 1.518(8) . ?
C27 Ru2 2.252(6) . ?
C28 C33 1.505(8) . ?
C28 Ru2 2.228(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.518(7) . ?
C34 P1 1.838(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 P2 1.881(6) . ?
C36 C37 1.397(8) . ?
C36 C41 1.383(8) . ?
C36 P1 1.837(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.392(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.393(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.405(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.398(8) . ?
C42 C47 1.410(8) . ?
C42 P1 1.820(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.377(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.398(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.378(8) . ?
C48 C53 1.395(8) . ?
C48 P2 1.850(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.399(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.372(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.364(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.395(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.396(7) . ?
C54 C59 1.398(8) . ?
C54 P2 1.820(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.360(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.401(9) . ?
C57 H57 0.9300 . ?
C57 C58 1.376(8) . ?
C58 H58 0.9300 . ?
C58 C59 1.389(8) . ?
C59 H59 0.9300 . ?
F7 P4 1.592(4) . ?
F8 P4 1.595(4) . ?
F9 P4 1.593(4) . ?
F10 P4 1.589(4) . ?
F11 P4 1.601(4) . ?
F12 P4 1.596(4) . ?
N1 Ru1 2.067(5) . ?
N2 Ru1 2.060(4) . ?
N3 N4 1.354(7) . ?
N4 Ru1 2.089(5) . ?
N5 N6 1.366(6) . ?
N6 Ru1 2.066(5) . ?
N7 N8 1.348(6) . ?
N8 Ru1 2.097(5) . ?
N9 Ru2 2.057(5) . ?
P1 Ru2 2.3106(18) . ?
P2 Ru2 2.2909(18) . ?
F1 P3 1.581(5) . ?
F2 P3 1.641(5) . ?
F3 P3 1.568(6) . ?
F4 P3 1.577(5) . ?
F5 P3 1.586(5) . ?
F6 P3 1.584(5) . ?

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
C2 C1 H1 119.4 . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.3(6) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(6) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(6) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 124.9(6) . . ?
C3 C4 C11 117.1(6) . . ?
C11 C4 C5 117.9(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(6) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C8 125.6(6) . . ?
C12 C7 C6 118.6(6) . . ?
C12 C7 C8 115.8(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(6) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.1 . . ?
N2 C10 C9 121.7(6) . . ?
N2 C10 H10 119.1 . . ?
C4 C11 C12 120.1(5) . . ?
N1 C11 C4 123.2(5) . . ?
N1 C11 C12 116.7(5) . . ?
C7 C12 C11 120.2(6) . . ?
N2 C12 C7 123.9(5) . . ?
N2 C12 C11 115.9(5) . . ?
N3 C13 H13 108.5 . . ?
N3 C13 N5 109.8(5) . . ?
N3 C13 N7 110.1(5) . . ?
N5 C13 H13 108.5 . . ?
N5 C13 N7 111.4(5) . . ?
N7 C13 H13 108.5 . . ?
C15 C14 H14 126.0 . . ?
C15 C14 N3 107.9(6) . . ?
N3 C14 H14 126.0 . . ?
C14 C15 H15 127.4 . . ?
C14 C15 C16 105.1(5) . . ?
C16 C15 H15 127.4 . . ?
C15 C16 H16 124.6 . . ?
N4 C16 C15 110.9(6) . . ?
N4 C16 H16 124.6 . . ?
C18 C17 H17 126.4 . . ?
N5 C17 H17 126.4 . . ?
N5 C17 C18 107.2(6) . . ?
C17 C18 H18 127.5 . . ?
C17 C18 C19 105.1(6) . . ?
C19 C18 H18 127.5 . . ?
C18 C19 H19 124.3 . . ?
N6 C19 C18 111.3(6) . . ?
N6 C19 H19 124.3 . . ?
C21 C20 H20 126.9 . . ?
C21 C20 N7 106.1(6) . . ?
N7 C20 H20 126.9 . . ?
C20 C21 H21 126.7 . . ?
C20 C21 C22 106.6(6) . . ?
C22 C21 H21 126.7 . . ?
C21 C22 H22 125.1 . . ?
N8 C22 C21 109.8(6) . . ?
N8 C22 H22 125.1 . . ?
N9 C23 Ru1 172.0(5) . . ?
C25 C24 C28 108.3(5) . . ?
C25 C24 C29 126.0(5) . . ?
C25 C24 Ru2 73.4(3) . . ?
C28 C24 C29 125.1(5) . . ?
C28 C24 Ru2 70.7(3) . . ?
C29 C24 Ru2 128.5(4) . . ?
C24 C25 C26 108.8(5) . . ?
C24 C25 C30 125.7(6) . . ?
C24 C25 Ru2 70.3(3) . . ?
C26 C25 C30 125.3(6) . . ?
C26 C25 Ru2 69.6(3) . . ?
C30 C25 Ru2 129.9(4) . . ?
C25 C26 C27 106.3(5) . . ?
C25 C26 C31 124.7(5) . . ?
C25 C26 Ru2 73.1(3) . . ?
C27 C26 C31 127.1(6) . . ?
C27 C26 Ru2 71.9(3) . . ?
C31 C26 Ru2 132.3(4) . . ?
C26 C27 C32 126.4(6) . . ?
C26 C27 Ru2 70.3(3) . . ?
C28 C27 C26 108.7(5) . . ?
C28 C27 C32 124.5(5) . . ?
C28 C27 Ru2 70.8(3) . . ?
C32 C27 Ru2 130.6(4) . . ?
C24 C28 C33 124.4(6) . . ?
C24 C28 Ru2 71.4(3) . . ?
C27 C28 C24 107.7(5) . . ?
C27 C28 C33 127.3(5) . . ?
C27 C28 Ru2 72.7(3) . . ?
C33 C28 Ru2 128.6(4) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
C35 C34 P1 109.0(4) . . ?
P1 C34 H34A 109.9 . . ?
P1 C34 H34B 109.9 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
C34 C35 P2 109.5(4) . . ?
H35A C35 H35B 108.2 . . ?
P2 C35 H35A 109.8 . . ?
P2 C35 H35B 109.8 . . ?
C37 C36 P1 118.9(4) . . ?
C41 C36 C37 119.4(5) . . ?
C41 C36 P1 121.7(5) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(6) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(6) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 119.1 . . ?
C38 C39 C40 121.7(6) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 H40 121.0 . . ?
C39 C40 C41 118.0(6) . . ?
C41 C40 H40 121.0 . . ?
C36 C41 C40 121.2(6) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C43 C42 C47 118.3(6) . . ?
C43 C42 P1 118.3(4) . . ?
C47 C42 P1 123.2(5) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.4(6) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(6) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.5(6) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(6) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 H47 120.1 . . ?
C46 C47 C42 119.8(6) . . ?
C46 C47 H47 120.1 . . ?
C49 C48 C53 118.5(6) . . ?
C49 C48 P2 120.3(4) . . ?
C53 C48 P2 121.0(5) . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 121.0(6) . . ?
C50 C49 H49 119.5 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.1(6) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.2(7) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 119.2 . . ?
C51 C52 C53 121.6(7) . . ?
C53 C52 H52 119.2 . . ?
C48 C53 C52 119.6(6) . . ?
C48 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C59 118.3(5) . . ?
C55 C54 P2 122.8(5) . . ?
C59 C54 P2 118.7(4) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.5(6) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 119.1 . . ?
C55 C56 C57 121.8(5) . . ?
C57 C56 H56 119.1 . . ?
C56 C57 H57 121.1 . . ?
C58 C57 C56 117.9(6) . . ?
C58 C57 H57 121.1 . . ?
C57 C58 H58 119.4 . . ?
C57 C58 C59 121.2(6) . . ?
C59 C58 H58 119.4 . . ?
C54 C59 H59 119.9 . . ?
C58 C59 C54 120.3(5) . . ?
C58 C59 H59 119.9 . . ?
C1 N1 C11 117.8(5) . . ?
C1 N1 Ru1 128.9(4) . . ?
C11 N1 Ru1 113.2(4) . . ?
C10 N2 C12 118.0(5) . . ?
C10 N2 Ru1 127.5(4) . . ?
C12 N2 Ru1 114.4(4) . . ?
C14 N3 C13 128.6(5) . . ?
N4 N3 C13 120.4(5) . . ?
N4 N3 C14 111.1(5) . . ?
C16 N4 N3 105.0(5) . . ?
C16 N4 Ru1 137.9(5) . . ?
N3 N4 Ru1 117.1(4) . . ?
C17 N5 C13 128.3(5) . . ?
C17 N5 N6 111.2(5) . . ?
N6 N5 C13 119.1(5) . . ?
C19 N6 N5 105.2(5) . . ?
C19 N6 Ru1 136.7(4) . . ?
N5 N6 Ru1 117.9(3) . . ?
C20 N7 C13 128.5(5) . . ?
N8 N7 C13 118.6(5) . . ?
N8 N7 C20 111.8(5) . . ?
C22 N8 N7 105.7(5) . . ?
C22 N8 Ru1 135.5(4) . . ?
N7 N8 Ru1 118.4(4) . . ?
C23 N9 Ru2 178.7(5) . . ?
C34 P1 Ru2 105.3(2) . . ?
C36 P1 C34 104.9(3) . . ?
C36 P1 Ru2 120.2(2) . . ?
C42 P1 C34 102.1(3) . . ?
C42 P1 C36 101.9(3) . . ?
C42 P1 Ru2 120.2(2) . . ?
C35 P2 Ru2 111.48(17) . . ?
C48 P2 C35 103.3(3) . . ?
C48 P2 Ru2 117.46(19) . . ?
C54 P2 C35 104.2(3) . . ?
C54 P2 C48 100.3(3) . . ?
C54 P2 Ru2 118.15(19) . . ?
F7 P4 F8 89.5(2) . . ?
F7 P4 F9 179.5(3) . . ?
F7 P4 F11 89.1(2) . . ?
F7 P4 F12 90.7(2) . . ?
F8 P4 F11 89.3(2) . . ?
F8 P4 F12 90.3(2) . . ?
F9 P4 F8 90.1(3) . . ?
F9 P4 F11 90.5(2) . . ?
F9 P4 F12 89.7(2) . . ?
F10 P4 F7 90.0(2) . . ?
F10 P4 F8 179.2(3) . . ?
F10 P4 F9 90.3(3) . . ?
F10 P4 F11 90.0(2) . . ?
F10 P4 F12 90.4(3) . . ?
F12 P4 F11 179.6(3) . . ?
C23 Ru1 N1 89.6(2) . . ?
C23 Ru1 N2 87.6(2) . . ?
C23 Ru1 N4 96.5(2) . . ?
C23 Ru1 N6 92.9(2) . . ?
C23 Ru1 N8 179.0(2) . . ?
N1 Ru1 N4 99.50(18) . . ?
N1 Ru1 N8 89.54(19) . . ?
N2 Ru1 N1 79.75(18) . . ?
N2 Ru1 N4 175.81(19) . . ?
N2 Ru1 N6 98.12(18) . . ?
N2 Ru1 N8 91.78(18) . . ?
N4 Ru1 N8 84.08(18) . . ?
N6 Ru1 N1 176.64(18) . . ?
N6 Ru1 N4 82.43(18) . . ?
N6 Ru1 N8 87.92(19) . . ?
C24 Ru2 C25 36.2(2) . . ?
C24 Ru2 C27 61.7(2) . . ?
C24 Ru2 P1 159.19(15) . . ?
C24 Ru2 P2 120.07(15) . . ?
C25 Ru2 P1 150.85(17) . . ?
C25 Ru2 P2 98.45(14) . . ?
C26 Ru2 C24 62.3(2) . . ?
C26 Ru2 C25 37.2(2) . . ?
C26 Ru2 C27 37.84(19) . . ?
C26 Ru2 P1 115.13(17) . . ?
C26 Ru2 P2 108.36(15) . . ?
C27 Ru2 C25 61.5(2) . . ?
C27 Ru2 P1 102.83(15) . . ?
C27 Ru2 P2 144.54(16) . . ?
C28 Ru2 C24 37.8(2) . . ?
C28 Ru2 C25 61.7(2) . . ?
C28 Ru2 C26 62.8(2) . . ?
C28 Ru2 C27 36.6(2) . . ?
C28 Ru2 P1 121.48(16) . . ?
C28 Ru2 P2 157.78(16) . . ?
N9 Ru2 C24 92.12(19) . . ?
N9 Ru2 C25 123.1(2) . . ?
N9 Ru2 C26 153.5(2) . . ?
N9 Ru2 C27 125.43(19) . . ?
N9 Ru2 C28 93.1(2) . . ?
N9 Ru2 P1 86.07(13) . . ?
N9 Ru2 P2 89.87(12) . . ?
P2 Ru2 P1 80.68(5) . . ?
F1 P3 F2 87.6(3) . . ?
F1 P3 F5 90.3(3) . . ?
F1 P3 F6 92.1(3) . . ?
F3 P3 F1 177.5(4) . . ?
F3 P3 F2 90.0(4) . . ?
F3 P3 F4 92.3(4) . . ?
F3 P3 F5 89.9(4) . . ?
F3 P3 F6 87.6(4) . . ?
F4 P3 F1 90.2(3) . . ?
F4 P3 F2 177.4(3) . . ?
F4 P3 F5 90.7(3) . . ?
F4 P3 F6 89.7(3) . . ?
F5 P3 F2 90.6(3) . . ?
F6 P3 F2 89.2(3) . . ?
F6 P3 F5 177.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.4(9) . . . . ?
C2 C1 N1 C11 -1.1(9) . . . . ?
C2 C1 N1 Ru1 177.2(4) . . . . ?
C2 C3 C4 C5 179.5(6) . . . . ?
C2 C3 C4 C11 0.2(9) . . . . ?
C3 C4 C5 C6 -179.3(6) . . . . ?
C3 C4 C11 C12 -179.1(5) . . . . ?
C3 C4 C11 N1 -1.3(9) . . . . ?
C4 C5 C6 C7 -1.0(11) . . . . ?
C4 C11 C12 C7 -2.3(9) . . . . ?
C4 C11 C12 N2 178.0(5) . . . . ?
C4 C11 N1 C1 1.7(9) . . . . ?
C4 C11 N1 Ru1 -176.8(5) . . . . ?
C5 C4 C11 C12 1.6(9) . . . . ?
C5 C4 C11 N1 179.3(5) . . . . ?
C5 C6 C7 C8 -177.9(7) . . . . ?
C5 C6 C7 C12 0.3(10) . . . . ?
C6 C7 C8 C9 178.7(7) . . . . ?
C6 C7 C12 C11 1.3(9) . . . . ?
C6 C7 C12 N2 -179.0(6) . . . . ?
C7 C8 C9 C10 0.3(10) . . . . ?
C7 C12 N2 C10 0.1(9) . . . . ?
C7 C12 N2 Ru1 179.0(5) . . . . ?
C8 C7 C12 C11 179.7(6) . . . . ?
C8 C7 C12 N2 -0.6(9) . . . . ?
C8 C9 C10 N2 -0.9(10) . . . . ?
C9 C10 N2 C12 0.7(9) . . . . ?
C9 C10 N2 Ru1 -178.1(5) . . . . ?
C11 C4 C5 C6 0.0(10) . . . . ?
C11 C12 N2 C10 179.8(5) . . . . ?
C11 C12 N2 Ru1 -1.3(7) . . . . ?
C12 C7 C8 C9 0.4(10) . . . . ?
C12 C11 N1 C1 179.5(5) . . . . ?
C12 C11 N1 Ru1 1.0(6) . . . . ?
C13 N3 N4 C16 -179.4(5) . . . . ?
C13 N3 N4 Ru1 1.8(6) . . . . ?
C13 N5 N6 C19 168.0(5) . . . . ?
C13 N5 N6 Ru1 -7.8(7) . . . . ?
C13 N7 N8 C22 -170.5(5) . . . . ?
C13 N7 N8 Ru1 3.2(6) . . . . ?
C14 C15 C16 N4 -0.5(7) . . . . ?
C14 N3 N4 C16 0.5(6) . . . . ?
C14 N3 N4 Ru1 -178.3(4) . . . . ?
C15 C14 N3 C13 179.0(5) . . . . ?
C15 C14 N3 N4 -0.8(7) . . . . ?
C15 C16 N4 N3 0.0(6) . . . . ?
C15 C16 N4 Ru1 178.5(4) . . . . ?
C17 C18 C19 N6 0.3(8) . . . . ?
C17 N5 N6 C19 0.7(7) . . . . ?
C17 N5 N6 Ru1 -175.1(4) . . . . ?
C18 C17 N5 C13 -166.3(6) . . . . ?
C18 C17 N5 N6 -0.5(7) . . . . ?
C18 C19 N6 N5 -0.6(7) . . . . ?
C18 C19 N6 Ru1 173.9(4) . . . . ?
C20 C21 C22 N8 -1.8(7) . . . . ?
C20 N7 N8 C22 -1.7(6) . . . . ?
C20 N7 N8 Ru1 172.0(4) . . . . ?
C21 C20 N7 C13 168.0(6) . . . . ?
C21 C20 N7 N8 0.6(7) . . . . ?
C21 C22 N8 N7 2.1(7) . . . . ?
C21 C22 N8 Ru1 -169.9(4) . . . . ?
C24 C25 C26 C27 5.1(6) . . . . ?
C24 C25 C26 C31 170.2(5) . . . . ?
C24 C25 C26 Ru2 -59.6(4) . . . . ?
C25 C24 C28 C27 0.2(7) . . . . ?
C25 C24 C28 C33 -171.1(6) . . . . ?
C25 C24 C28 Ru2 64.3(4) . . . . ?
C25 C26 C27 C28 -4.9(6) . . . . ?
C25 C26 C27 C32 168.0(5) . . . . ?
C25 C26 C27 Ru2 -65.6(4) . . . . ?
C26 C27 C28 C24 3.0(7) . . . . ?
C26 C27 C28 C33 174.0(6) . . . . ?
C26 C27 C28 Ru2 -60.3(4) . . . . ?
C28 C24 C25 C26 -3.3(7) . . . . ?
C28 C24 C25 C30 171.8(5) . . . . ?
C28 C24 C25 Ru2 -62.6(4) . . . . ?
C29 C24 C25 C26 -174.9(6) . . . . ?
C29 C24 C25 C30 0.2(10) . . . . ?
C29 C24 C25 Ru2 125.9(6) . . . . ?
C29 C24 C28 C27 171.9(6) . . . . ?
C29 C24 C28 C33 0.5(9) . . . . ?
C29 C24 C28 Ru2 -124.0(6) . . . . ?
C30 C25 C26 C27 -170.1(5) . . . . ?
C30 C25 C26 C31 -5.0(9) . . . . ?
C30 C25 C26 Ru2 125.2(6) . . . . ?
C31 C26 C27 C28 -169.6(6) . . . . ?
C31 C26 C27 C32 3.3(10) . . . . ?
C31 C26 C27 Ru2 129.8(6) . . . . ?
C32 C27 C28 C24 -170.1(5) . . . . ?
C32 C27 C28 C33 0.9(10) . . . . ?
C32 C27 C28 Ru2 126.6(6) . . . . ?
C34 C35 P2 C48 -135.0(4) . . . . ?
C34 C35 P2 C54 120.6(4) . . . . ?
C34 C35 P2 Ru2 -7.9(5) . . . . ?
C35 C34 P1 C36 178.0(4) . . . . ?
C35 C34 P1 C42 71.9(4) . . . . ?
C35 C34 P1 Ru2 -54.3(4) . . . . ?
C36 C37 C38 C39 1.0(9) . . . . ?
C37 C36 C41 C40 0.9(9) . . . . ?
C37 C36 P1 C34 112.2(5) . . . . ?
C37 C36 P1 C42 -141.7(5) . . . . ?
C37 C36 P1 Ru2 -5.9(5) . . . . ?
C37 C38 C39 C40 0.4(10) . . . . ?
C38 C39 C40 C41 -1.1(10) . . . . ?
C39 C40 C41 C36 0.5(10) . . . . ?
C41 C36 C37 C38 -1.6(9) . . . . ?
C41 C36 P1 C34 -69.7(6) . . . . ?
C41 C36 P1 C42 36.5(6) . . . . ?
C41 C36 P1 Ru2 172.3(4) . . . . ?
C42 C43 C44 C45 -0.7(9) . . . . ?
C43 C42 C47 C46 2.5(8) . . . . ?
C43 C42 P1 C34 -161.9(4) . . . . ?
C43 C42 P1 C36 89.8(5) . . . . ?
C43 C42 P1 Ru2 -46.0(5) . . . . ?
C43 C44 C45 C46 2.7(10) . . . . ?
C44 C45 C46 C47 -2.0(10) . . . . ?
C45 C46 C47 C42 -0.6(9) . . . . ?
C47 C42 C43 C44 -1.9(9) . . . . ?
C47 C42 P1 C34 13.3(5) . . . . ?
C47 C42 P1 C36 -95.0(5) . . . . ?
C47 C42 P1 Ru2 129.2(4) . . . . ?
C48 C49 C50 C51 -1.3(10) . . . . ?
C49 C48 C53 C52 -1.1(10) . . . . ?
C49 C48 P2 C35 51.0(5) . . . . ?
C49 C48 P2 C54 158.4(5) . . . . ?
C49 C48 P2 Ru2 -72.2(5) . . . . ?
C49 C50 C51 C52 0.2(11) . . . . ?
C50 C51 C52 C53 0.4(12) . . . . ?
C51 C52 C53 C48 0.1(11) . . . . ?
C53 C48 C49 C50 1.7(9) . . . . ?
C53 C48 P2 C35 -135.1(5) . . . . ?
C53 C48 P2 C54 -27.7(6) . . . . ?
C53 C48 P2 Ru2 101.7(5) . . . . ?
C54 C55 C56 C57 0.6(10) . . . . ?
C55 C54 C59 C58 3.5(9) . . . . ?
C55 C54 P2 C35 48.3(6) . . . . ?
C55 C54 P2 C48 -58.4(5) . . . . ?
C55 C54 P2 Ru2 172.7(4) . . . . ?
C55 C56 C57 C58 0.8(10) . . . . ?
C56 C57 C58 C59 0.0(9) . . . . ?
C57 C58 C59 C54 -2.2(9) . . . . ?
C59 C54 C55 C56 -2.7(9) . . . . ?
C59 C54 P2 C35 -137.6(5) . . . . ?
C59 C54 P2 C48 115.6(5) . . . . ?
C59 C54 P2 Ru2 -13.3(5) . . . . ?
N1 C1 C2 C3 0.0(10) . . . . ?
N1 C11 C12 C7 179.9(5) . . . . ?
N1 C11 C12 N2 0.2(8) . . . . ?
N3 C13 N5 C17 108.5(7) . . . . ?
N3 C13 N5 N6 -56.3(7) . . . . ?
N3 C13 N7 C20 -107.2(6) . . . . ?
N3 C13 N7 N8 59.4(6) . . . . ?
N3 C14 C15 C16 0.8(7) . . . . ?
N5 C13 N3 C14 -119.9(6) . . . . ?
N5 C13 N3 N4 60.0(7) . . . . ?
N5 C13 N7 C20 130.7(6) . . . . ?
N5 C13 N7 N8 -62.7(7) . . . . ?
N5 C17 C18 C19 0.1(7) . . . . ?
N7 C13 N3 C14 117.1(6) . . . . ?
N7 C13 N3 N4 -63.0(6) . . . . ?
N7 C13 N5 C17 -129.2(6) . . . . ?
N7 C13 N5 N6 66.0(7) . . . . ?
N7 C20 C21 C22 0.7(7) . . . . ?
P1 C34 C35 P2 38.6(5) . . . . ?
P1 C36 C37 C38 176.6(5) . . . . ?
P1 C36 C41 C40 -177.3(5) . . . . ?
P1 C42 C43 C44 173.6(5) . . . . ?
P1 C42 C47 C46 -172.7(4) . . . . ?
P2 C48 C49 C50 175.8(5) . . . . ?
P2 C48 C53 C52 -175.1(5) . . . . ?
P2 C54 C55 C56 171.3(5) . . . . ?
P2 C54 C59 C58 -170.8(4) . . . . ?
Ru2 C24 C25 C26 59.2(4) . . . . ?
Ru2 C24 C25 C30 -125.6(6) . . . . ?
Ru2 C24 C28 C27 -64.1(4) . . . . ?
Ru2 C24 C28 C33 124.6(6) . . . . ?
Ru2 C25 C26 C27 64.7(4) . . . . ?
Ru2 C25 C26 C31 -130.2(6) . . . . ?
Ru2 C26 C27 C28 60.6(4) . . . . ?
Ru2 C26 C27 C32 -126.5(6) . . . . ?
Ru2 C27 C28 C24 63.3(4) . . . . ?
Ru2 C27 C28 C33 -125.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1894310'
loop_
_audit_author_name
_audit_author_address
'Lintao Zhang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;

_audit_creation_date             2019-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C H2 Cl2), 4(C57 H57 N9 P2 Ru2), 8(F6 P)'
_chemical_formula_sum            'C231 H234 Cl6 F48 N36 P16 Ru8'
_chemical_formula_weight         5943.31
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   24.139(7)
_cell_length_b                   28.614(8)
_cell_length_c                   19.264(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13306(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4391
_cell_measurement_theta_min      2.1123
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3256
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5996
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            103343
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.420
_diffrn_reflns_theta_min         2.114
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   28.5714
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                25191
_reflns_number_total             29820
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.458
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Flack x determined using 7789 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1594
_refine_ls_number_reflns         29820
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0772
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²+2.5807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.1945
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C111 = Cl2-C111
 1.78 with sigma of 0.01
 Cl1-Cl2
 2.9 with sigma of 0.01
3. Rigid bond restraints
 C48, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C14, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, N5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C49, C50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N16, N17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C81, C82
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C81, C86
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C82, C83
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C106, C107
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C0AA, C1AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C80, C81
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C90, P4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C46, C47
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C22, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C42, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C54, C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C55, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C93, C94
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P5, F5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C52, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl3) \\sim Ueq, Uanis(Cl5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C113) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C111(0.5) H11A(0.5) H11B(0.5) Cl1(0.5) Cl2(0.5) C112(0.5)
 H11C(0.5) H11D(0.5) Cl3(0.5) Cl4(0.5) C113(0.5) H11E(0.5) H11F(0.5) Cl5(0.5)
 Cl6(0.5)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C68(H68)
6.b Secondary CH2 refined with riding coordinates:
 C111(H11A,H11B), C32(H32A,H32B), C33(H33A,H33B), C89(H89A,H89B), C90(H90A,
 H90B), C112(H11C,H11D), C113(H11E,H11F)
6.c Me refined with riding coordinates:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,
 H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51),
  C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
 C60(H60), C61(H61), C64(H64), C65(H65), C66(H66), C67(H67), C69(H69), C70(H70),
  C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77),
 C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C98(H98), C99(H99),
 C100(H100), C101(H101), C102(H102), C104(H104), C105(H105), C106(H106),
 C107(H107), C108(H108), C110(H110), C0AA(H0AA), C1AA(H1AA), C2AA(H2AA),
 C114(H114)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C111 C 0.2358(3) -0.41469(19) -0.3393(3) 0.164(7) Uani 0.5 1 d D . P . .
H11A H 0.204342 -0.397615 -0.357674 0.197 Uiso 0.5 1 calc R . P . .
H11B H 0.260362 -0.421566 -0.377873 0.197 Uiso 0.5 1 calc R . P . .
Cl1 Cl 0.27098(11) -0.37867(10) -0.28044(15) 0.1045(11) Uani 0.5 1 d D . P . .
Cl2 Cl 0.21216(9) -0.46742(9) -0.30440(13) 0.0916(8) Uani 0.5 1 d D . P . .
C1 C -0.07047(16) -0.03408(13) 0.3876(2) 0.0612(12) Uani 1 1 d . . . . .
H1 H -0.037632 -0.020567 0.402933 0.073 Uiso 1 1 calc R . . . .
C2 C -0.11169(19) -0.00551(15) 0.3635(3) 0.0796(16) Uani 1 1 d . U . . .
H2 H -0.106821 0.026706 0.361610 0.096 Uiso 1 1 calc R . . . .
C3 C -0.16153(19) -0.02616(16) 0.3418(3) 0.0831(16) Uani 1 1 d . U . . .
H3 H -0.190166 -0.007814 0.324513 0.100 Uiso 1 1 calc R . . . .
C4 C -0.16749(17) -0.07389(15) 0.3465(3) 0.0738(15) Uani 1 1 d . . . . .
H4 H -0.200753 -0.087965 0.334036 0.089 Uiso 1 1 calc R . . . .
C5 C -0.12409(14) -0.10056(14) 0.3698(2) 0.0607(12) Uani 1 1 d . . . . .
C6 C -0.12607(14) -0.15142(14) 0.3745(2) 0.0562(11) Uani 1 1 d . U . . .
C7 C -0.1735(2) -0.17872(17) 0.3607(3) 0.0872(17) Uani 1 1 d . U . . .
H7 H -0.206447 -0.164484 0.347404 0.105 Uiso 1 1 calc R . . . .
C8 C -0.1706(2) -0.22609(17) 0.3668(3) 0.0891(17) Uani 1 1 d . . . . .
H8 H -0.201433 -0.244469 0.357410 0.107 Uiso 1 1 calc R . . . .
C9 C -0.1215(2) -0.24655(15) 0.3872(3) 0.0860(17) Uani 1 1 d . . . . .
H9 H -0.119293 -0.278804 0.392476 0.103 Uiso 1 1 calc R . . . .
C10 C -0.07632(17) -0.21948(13) 0.3996(2) 0.0627(13) Uani 1 1 d . . . . .
H10 H -0.043161 -0.233944 0.411509 0.075 Uiso 1 1 calc R . . . .
C11 C 0.05210(15) -0.12851(11) 0.5594(2) 0.0491(10) Uani 1 1 d . U . . .
H11 H 0.073088 -0.128985 0.602915 0.059 Uiso 1 1 calc R . . . .
C12 C 0.11106(16) -0.05883(13) 0.5312(2) 0.0623(12) Uani 1 1 d . . . . .
H12 H 0.133091 -0.058173 0.570800 0.075 Uiso 1 1 calc R . . . .
C13 C 0.11547(16) -0.03047(14) 0.4763(2) 0.0653(13) Uani 1 1 d . . . . .
H13 H 0.140175 -0.005790 0.470901 0.078 Uiso 1 1 calc R . . . .
C14 C 0.07605(14) -0.04512(12) 0.4290(2) 0.0547(11) Uani 1 1 d . U . . .
H14 H 0.070844 -0.032223 0.385211 0.066 Uiso 1 1 calc R . . . .
C15 C 0.09985(16) -0.20632(14) 0.5375(2) 0.0678(13) Uani 1 1 d . . . . .
H15 H 0.119306 -0.209805 0.578812 0.081 Uiso 1 1 calc R . . . .
C16 C 0.10132(16) -0.23590(15) 0.4812(3) 0.0729(15) Uani 1 1 d . . . . .
H16 H 0.121498 -0.263427 0.476779 0.088 Uiso 1 1 calc R . . . .
C17 C 0.06622(16) -0.21590(13) 0.4323(2) 0.0614(12) Uani 1 1 d . . . . .
H17 H 0.059523 -0.228523 0.388581 0.074 Uiso 1 1 calc R . . . .
C18 C -0.0309(2) -0.12736(15) 0.6399(3) 0.0817(17) Uani 1 1 d . . . . .
H18 H -0.013479 -0.127493 0.683031 0.098 Uiso 1 1 calc R . . . .
C19 C -0.0874(2) -0.12743(17) 0.6268(3) 0.094(2) Uani 1 1 d . . . . .
H19 H -0.115712 -0.126940 0.659537 0.113 Uiso 1 1 calc R . . . .
C20 C -0.09306(18) -0.12837(13) 0.5566(3) 0.0682(14) Uani 1 1 d . . . . .
H20 H -0.126884 -0.129165 0.533486 0.082 Uiso 1 1 calc R . . . .
C21 C 0.01387(14) -0.12625(10) 0.3224(2) 0.0439(10) Uani 1 1 d . . . . .
C22 C 0.00194(18) -0.15286(16) 0.0676(2) 0.0788(14) Uani 1 1 d . U . . .
C23 C 0.02630(19) -0.10906(18) 0.0476(2) 0.0738(14) Uani 1 1 d . U . . .
C24 C -0.00131(18) -0.07373(16) 0.0838(2) 0.0742(14) Uani 1 1 d . . . . .
C25 C -0.03941(16) -0.09321(15) 0.1287(2) 0.0644(12) Uani 1 1 d . . . . .
C26 C -0.03831(17) -0.14304(17) 0.1201(3) 0.0740(14) Uani 1 1 d . . . . .
C27 C 0.0087(3) -0.19976(19) 0.0331(3) 0.138(2) Uani 1 1 d . . . . .
H27A H 0.038172 -0.198156 -0.000298 0.207 Uiso 1 1 calc R . . . .
H27B H 0.017491 -0.222869 0.067551 0.207 Uiso 1 1 calc R . . . .
H27C H -0.025130 -0.208165 0.010165 0.207 Uiso 1 1 calc R . . . .
C28 C 0.0633(3) -0.1034(3) -0.0155(3) 0.142(3) Uani 1 1 d . . . . .
H28A H 0.076884 -0.133420 -0.029745 0.214 Uiso 1 1 calc R . . . .
H28B H 0.042501 -0.089586 -0.052695 0.214 Uiso 1 1 calc R . . . .
H28C H 0.094039 -0.083501 -0.004012 0.214 Uiso 1 1 calc R . . . .
C29 C 0.0045(3) -0.02228(16) 0.0670(3) 0.116(2) Uani 1 1 d . . . . .
H29A H 0.034090 -0.017999 0.034279 0.174 Uiso 1 1 calc R . . . .
H29B H -0.029481 -0.010974 0.047241 0.174 Uiso 1 1 calc R . . . .
H29C H 0.012560 -0.005247 0.108682 0.174 Uiso 1 1 calc R . . . .
C30 C -0.08081(18) -0.06744(19) 0.1743(3) 0.1036(19) Uani 1 1 d . . . . .
H30A H -0.102192 -0.089658 0.200317 0.155 Uiso 1 1 calc R . . . .
H30B H -0.061297 -0.047254 0.205733 0.155 Uiso 1 1 calc R . . . .
H30C H -0.105066 -0.049130 0.145677 0.155 Uiso 1 1 calc R . . . .
C31 C -0.07968(19) -0.17770(19) 0.1522(4) 0.122(2) Uani 1 1 d . . . . .
H31A H -0.101880 -0.161880 0.186226 0.182 Uiso 1 1 calc R . . . .
H31B H -0.103198 -0.190079 0.116474 0.182 Uiso 1 1 calc R . . . .
H31C H -0.059785 -0.202777 0.173985 0.182 Uiso 1 1 calc R . . . .
C32 C 0.16903(17) -0.15223(15) 0.2278(3) 0.0754(14) Uani 1 1 d . . . . .
H32A H 0.174059 -0.169818 0.270339 0.090 Uiso 1 1 calc R . . . .
H32B H 0.202264 -0.156094 0.200038 0.090 Uiso 1 1 calc R . . . .
C33 C 0.16293(17) -0.10343(14) 0.2449(2) 0.0671(13) Uani 1 1 d . . . . .
H33A H 0.199083 -0.088715 0.242643 0.080 Uiso 1 1 calc R . . . .
H33B H 0.150021 -0.101031 0.292483 0.080 Uiso 1 1 calc R . . . .
C34 C 0.14380(17) -0.20647(14) 0.1051(2) 0.0685(13) Uani 1 1 d . . . . .
C35 C 0.1432(2) -0.25178(15) 0.0917(3) 0.0816(16) Uani 1 1 d . . . . .
H35 H 0.122222 -0.271698 0.119382 0.098 Uiso 1 1 calc R . . . .
C36 C 0.1745(2) -0.2705(2) 0.0350(3) 0.105(2) Uani 1 1 d . . . . .
H36 H 0.172441 -0.302313 0.025721 0.126 Uiso 1 1 calc R . . . .
C37 C 0.2056(2) -0.2444(2) -0.0037(3) 0.1078(19) Uani 1 1 d . U . . .
H37 H 0.229396 -0.257419 -0.036391 0.129 Uiso 1 1 calc R . . . .
C38 C 0.2024(3) -0.1977(2) 0.0050(4) 0.166(3) Uani 1 1 d . U . . .
H38 H 0.222624 -0.178663 -0.024806 0.199 Uiso 1 1 calc R . . . .
C39 C 0.1697(3) -0.1761(2) 0.0573(3) 0.124(2) Uani 1 1 d . . . . .
H39 H 0.165512 -0.143823 0.059795 0.149 Uiso 1 1 calc R . . . .
C40 C 0.08741(17) -0.22819(12) 0.2317(2) 0.0563(11) Uani 1 1 d . . . . .
C41 C 0.1267(2) -0.25786(14) 0.2639(2) 0.0798(16) Uani 1 1 d . . . . .
H41 H 0.164558 -0.252140 0.260590 0.096 Uiso 1 1 calc R . . . .
C42 C 0.1060(3) -0.29638(15) 0.3012(3) 0.1061(18) Uani 1 1 d . U . . .
H42 H 0.130804 -0.316279 0.323364 0.127 Uiso 1 1 calc R . . . .
C43 C 0.0514(3) -0.30528(15) 0.3058(3) 0.1073(19) Uani 1 1 d . U . . .
H43 H 0.039490 -0.331008 0.331257 0.129 Uiso 1 1 calc R . . . .
C44 C 0.0128(2) -0.27741(15) 0.2739(3) 0.0949(19) Uani 1 1 d . U . . .
H44 H -0.024751 -0.284411 0.276809 0.114 Uiso 1 1 calc R . . . .
C45 C 0.0310(2) -0.23845(14) 0.2372(2) 0.0716(14) Uani 1 1 d . . . . .
H45 H 0.005169 -0.218967 0.215973 0.086 Uiso 1 1 calc R . . . .
C46 C 0.16065(16) -0.04387(14) 0.1210(2) 0.0655(12) Uani 1 1 d . U . . .
C47 C 0.2114(2) -0.06732(18) 0.1008(3) 0.0997(19) Uani 1 1 d . U . . .
H47 H 0.223542 -0.093957 0.123887 0.120 Uiso 1 1 calc R . . . .
C48 C 0.2412(3) -0.0488(2) 0.0461(4) 0.1413(14) Uani 1 1 d . U . . .
H48 H 0.272738 -0.064412 0.030930 0.170 Uiso 1 1 calc R . . . .
C49 C 0.2261(2) -0.0089(2) 0.0137(3) 0.1207(12) Uani 1 1 d . U . . .
H49 H 0.246571 0.002553 -0.023423 0.145 Uiso 1 1 calc R . . . .
C50 C 0.1807(2) 0.01400(18) 0.0364(3) 0.1022(19) Uani 1 1 d . U . . .
H50 H 0.171221 0.042130 0.015289 0.123 Uiso 1 1 calc R . . . .
C51 C 0.1470(2) -0.00283(16) 0.0904(3) 0.0825(16) Uani 1 1 d . . . . .
H51 H 0.116076 0.013872 0.104907 0.099 Uiso 1 1 calc R . . . .
C52 C 0.09812(17) -0.01899(12) 0.2405(2) 0.0577(11) Uani 1 1 d . U . . .
C53 C 0.04206(19) -0.00579(13) 0.2471(2) 0.0694(14) Uani 1 1 d . . . . .
H53 H 0.014125 -0.023186 0.226226 0.083 Uiso 1 1 calc R . . . .
C54 C 0.0294(2) 0.03470(14) 0.2865(3) 0.0917(18) Uani 1 1 d . U . . .
H54 H -0.007016 0.044894 0.291031 0.110 Uiso 1 1 calc R . . . .
C55 C 0.0719(3) 0.05854(16) 0.3179(3) 0.118(2) Uani 1 1 d . U . . .
H55 H 0.063162 0.084602 0.344567 0.142 Uiso 1 1 calc R . . . .
C56 C 0.1269(3) 0.04596(17) 0.3120(3) 0.113(2) Uani 1 1 d . U . . .
H56 H 0.154258 0.063034 0.334637 0.135 Uiso 1 1 calc R . . . .
C57 C 0.1407(2) 0.00795(15) 0.2722(3) 0.0891(16) Uani 1 1 d . U . . .
H57 H 0.177682 -0.000163 0.265988 0.107 Uiso 1 1 calc R . . . .
N1 N -0.07547(12) -0.08128(10) 0.39008(16) 0.0523(9) Uani 1 1 d . . . . .
N2 N -0.07766(12) -0.17288(10) 0.39522(16) 0.0510(9) Uani 1 1 d . . . . .
N3 N 0.06963(12) -0.08799(10) 0.51896(16) 0.0519(9) Uani 1 1 d . . . . .
N4 N 0.04649(12) -0.08038(10) 0.45517(15) 0.0484(8) Uani 1 1 d . U . . .
N5 N 0.06444(11) -0.17097(10) 0.52101(16) 0.0492(8) Uani 1 1 d . U . . .
N6 N 0.04317(12) -0.17623(9) 0.45558(16) 0.0493(8) Uani 1 1 d . U . . .
N7 N -0.00591(14) -0.12705(10) 0.57563(18) 0.0582(10) Uani 1 1 d . . . . .
N8 N -0.04366(14) -0.12801(10) 0.52495(17) 0.0532(9) Uani 1 1 d . . . . .
N9 N 0.02685(12) -0.12370(8) 0.26433(16) 0.0416(8) Uani 1 1 d . . . . .
P1 P 0.10903(4) -0.17739(3) 0.17912(5) 0.0511(3) Uani 1 1 d . . . . .
P2 P 0.11525(4) -0.07089(3) 0.18898(5) 0.0469(2) Uani 1 1 d . . . . .
Ru1 Ru -0.01440(2) -0.12747(2) 0.42053(2) 0.04254(7) Uani 1 1 d . . . . .
Ru2 Ru 0.04427(2) -0.12026(2) 0.15884(2) 0.04156(7) Uani 1 1 d . . . . .
C58 C 0.07816(16) -0.46795(12) -0.0810(2) 0.0559(11) Uani 1 1 d . . . . .
H58 H 0.046485 -0.482116 -0.063384 0.067 Uiso 1 1 calc R . . . .
C59 C 0.12350(17) -0.49551(13) -0.0982(2) 0.0673(13) Uani 1 1 d . . . . .
H59 H 0.122575 -0.527539 -0.090072 0.081 Uiso 1 1 calc R . . . .
C60 C 0.16992(18) -0.47531(14) -0.1273(3) 0.0801(16) Uani 1 1 d . . . . .
H60 H 0.199694 -0.493618 -0.141442 0.096 Uiso 1 1 calc R . . . .
C61 C 0.17127(16) -0.42683(14) -0.1352(3) 0.0729(15) Uani 1 1 d . . . . .
H61 H 0.202816 -0.412059 -0.152132 0.088 Uiso 1 1 calc R . . . .
C62 C 0.12430(14) -0.40083(13) -0.1171(2) 0.0509(10) Uani 1 1 d . . . . .
C63 C 0.12129(14) -0.35037(13) -0.12501(19) 0.0502(10) Uani 1 1 d . . . . .
C64 C 0.16068(18) -0.32382(15) -0.1599(3) 0.0744(15) Uani 1 1 d . . . . .
H64 H 0.191465 -0.337775 -0.180264 0.089 Uiso 1 1 calc R . . . .
C65 C 0.15263(19) -0.27582(15) -0.1635(3) 0.0858(17) Uani 1 1 d . . . . .
H65 H 0.178196 -0.257190 -0.186752 0.103 Uiso 1 1 calc R . . . .
C66 C 0.10764(18) -0.25602(13) -0.1334(2) 0.0674(14) Uani 1 1 d . . . . .
H66 H 0.102461 -0.223837 -0.135281 0.081 Uiso 1 1 calc R . . . .
C67 C 0.06981(17) -0.28389(13) -0.1000(2) 0.0592(12) Uani 1 1 d . . . . .
H67 H 0.039211 -0.270044 -0.079072 0.071 Uiso 1 1 calc R . . . .
C68 C -0.05032(18) -0.37817(11) 0.0767(2) 0.0560(12) Uani 1 1 d . . . . .
H68 H -0.071321 -0.378403 0.120224 0.067 Uiso 1 1 calc R . . . .
C69 C 0.0328(2) -0.38273(14) 0.1572(3) 0.0744(14) Uani 1 1 d . . . . .
H69 H 0.015507 -0.384053 0.200348 0.089 Uiso 1 1 calc R . . . .
C70 C 0.0889(2) -0.38538(16) 0.1442(2) 0.0815(15) Uani 1 1 d . . . . .
H70 H 0.117234 -0.388425 0.176630 0.098 Uiso 1 1 calc R . . . .
C71 C 0.09448(18) -0.38252(13) 0.0719(2) 0.0644(13) Uani 1 1 d . . . . .
H71 H 0.128055 -0.383518 0.048307 0.077 Uiso 1 1 calc R . . . .
C72 C -0.10237(16) -0.45272(13) 0.0530(2) 0.0639(12) Uani 1 1 d . . . . .
H72 H -0.122740 -0.455560 0.093780 0.077 Uiso 1 1 calc R . . . .
C73 C -0.10477(15) -0.48102(13) -0.0026(2) 0.0654(13) Uani 1 1 d . . . . .
H73 H -0.127440 -0.507074 -0.007702 0.078 Uiso 1 1 calc R . . . .
C74 C -0.06690(15) -0.46404(12) -0.0512(2) 0.0541(11) Uani 1 1 d . . . . .
H74 H -0.059916 -0.477329 -0.094364 0.065 Uiso 1 1 calc R . . . .
C75 C -0.10792(17) -0.30633(13) 0.0522(2) 0.0664(13) Uani 1 1 d . . . . .
H75 H -0.129199 -0.305223 0.092363 0.080 Uiso 1 1 calc R . . . .
C76 C -0.11310(17) -0.27838(15) -0.0042(3) 0.0739(14) Uani 1 1 d . . . . .
H76 H -0.137851 -0.253785 -0.010049 0.089 Uiso 1 1 calc R . . . .
C77 C -0.07344(16) -0.29418(12) -0.0519(2) 0.0581(11) Uani 1 1 d . . . . .
H77 H -0.067959 -0.281777 -0.096003 0.070 Uiso 1 1 calc R . . . .
C78 C -0.01331(14) -0.37538(10) -0.15842(19) 0.0406(9) Uani 1 1 d . . . . .
C79 C 0.02251(16) -0.39498(16) -0.3682(2) 0.0655(13) Uani 1 1 d . . . . .
C80 C 0.02015(16) -0.34455(15) -0.3649(2) 0.0675(13) Uani 1 1 d . U . . .
C81 C -0.02609(18) -0.32935(17) -0.4052(2) 0.0778(13) Uani 1 1 d . U . . .
C82 C -0.05314(19) -0.37134(18) -0.4310(2) 0.0856(16) Uani 1 1 d . U . . .
C83 C -0.02096(17) -0.41147(18) -0.4083(3) 0.0842(15) Uani 1 1 d . U . . .
C84 C 0.07070(16) -0.42278(17) -0.3360(3) 0.0925(18) Uani 1 1 d . . . . .
H84A H 0.094501 -0.401881 -0.310858 0.139 Uiso 1 1 calc R . . . .
H84B H 0.056222 -0.445953 -0.304840 0.139 Uiso 1 1 calc R . . . .
H84C H 0.091438 -0.437833 -0.372144 0.139 Uiso 1 1 calc R . . . .
C85 C 0.06384(18) -0.31471(18) -0.3329(3) 0.0951(18) Uani 1 1 d . . . . .
H85A H 0.089907 -0.334112 -0.308695 0.143 Uiso 1 1 calc R . . . .
H85B H 0.082696 -0.297510 -0.368569 0.143 Uiso 1 1 calc R . . . .
H85C H 0.047058 -0.293285 -0.300828 0.143 Uiso 1 1 calc R . . . .
C86 C -0.0363(2) -0.27962(19) -0.4257(3) 0.124(2) Uani 1 1 d . U . . .
H86A H -0.069773 -0.277779 -0.452560 0.186 Uiso 1 1 calc R . . . .
H86B H -0.040027 -0.260728 -0.384798 0.186 Uiso 1 1 calc R . . . .
H86C H -0.005775 -0.268474 -0.452973 0.186 Uiso 1 1 calc R . . . .
C87 C -0.0978(3) -0.3752(3) -0.4822(3) 0.179(5) Uani 1 1 d . . . . .
H87A H -0.113727 -0.344898 -0.489975 0.268 Uiso 1 1 calc R . . . .
H87B H -0.083071 -0.387059 -0.524972 0.268 Uiso 1 1 calc R . . . .
H87C H -0.125738 -0.396068 -0.465098 0.268 Uiso 1 1 calc R . . . .
C88 C -0.0269(2) -0.46121(19) -0.4334(3) 0.135(2) Uani 1 1 d . . . . .
H88A H -0.060294 -0.464106 -0.460185 0.203 Uiso 1 1 calc R . . . .
H88B H 0.004351 -0.469232 -0.461841 0.203 Uiso 1 1 calc R . . . .
H88C H -0.028581 -0.481918 -0.394280 0.203 Uiso 1 1 calc R . . . .
C89 C -0.15369(16) -0.40328(13) -0.1980(2) 0.0549(11) Uani 1 1 d . . . . .
H89A H -0.185190 -0.422493 -0.185228 0.066 Uiso 1 1 calc R . . . .
H89B H -0.128720 -0.402084 -0.158590 0.066 Uiso 1 1 calc R . . . .
C90 C -0.17343(17) -0.35446(14) -0.2148(2) 0.0647(12) Uani 1 1 d . U . . .
H90A H -0.175229 -0.336197 -0.172452 0.078 Uiso 1 1 calc R . . . .
H90B H -0.210431 -0.355985 -0.234328 0.078 Uiso 1 1 calc R . . . .
C91 C -0.08597(15) -0.48312(12) -0.2350(2) 0.0523(11) Uani 1 1 d . . . . .
C92 C -0.02856(16) -0.48829(13) -0.2348(2) 0.0614(12) Uani 1 1 d . . . . .
H92 H -0.006655 -0.465627 -0.255844 0.074 Uiso 1 1 calc R . . . .
C93 C -0.00372(19) -0.52610(13) -0.2041(3) 0.0755(15) Uani 1 1 d . U . . .
H93 H 0.034644 -0.528959 -0.205244 0.091 Uiso 1 1 calc R . . . .
C94 C -0.0340(2) -0.55886(15) -0.1726(3) 0.0900(17) Uani 1 1 d . U . . .
H94 H -0.016729 -0.583846 -0.150617 0.108 Uiso 1 1 calc R . . . .
C95 C -0.0918(2) -0.55552(14) -0.1728(3) 0.0876(18) Uani 1 1 d . . . . .
H95 H -0.112746 -0.579015 -0.152189 0.105 Uiso 1 1 calc R . . . .
C96 C -0.1183(2) -0.51816(14) -0.2030(3) 0.0752(15) Uani 1 1 d . . . . .
H96 H -0.156736 -0.515994 -0.202307 0.090 Uiso 1 1 calc R . . . .
C97 C -0.17367(15) -0.45913(12) -0.3217(2) 0.0587(11) Uani 1 1 d . . . . .
C98 C -0.16125(18) -0.49109(16) -0.3719(3) 0.0779(15) Uani 1 1 d . . . . .
H98 H -0.124423 -0.497161 -0.382818 0.094 Uiso 1 1 calc R . . . .
C99 C -0.2040(2) -0.51509(17) -0.4074(3) 0.1003(19) Uani 1 1 d . . . . .
H99 H -0.194959 -0.535260 -0.443521 0.120 Uiso 1 1 calc R . . . .
C100 C -0.2575(2) -0.50920(17) -0.3898(3) 0.0976(18) Uani 1 1 d . . . . .
H100 H -0.285156 -0.526726 -0.411120 0.117 Uiso 1 1 calc R . . . .
C101 C -0.27088(16) -0.47631(16) -0.3389(3) 0.0828(16) Uani 1 1 d . . . . .
H101 H -0.307828 -0.470986 -0.327704 0.099 Uiso 1 1 calc R . . . .
C102 C -0.23031(17) -0.45187(16) -0.3053(3) 0.0759(15) Uani 1 1 d . . . . .
H102 H -0.239924 -0.430244 -0.271339 0.091 Uiso 1 1 calc R . . . .
C103 C -0.10287(18) -0.27137(12) -0.2339(2) 0.0666(13) Uani 1 1 d . . . . .
C104 C -0.04795(19) -0.25868(13) -0.2351(2) 0.0695(14) Uani 1 1 d . . . . .
H104 H -0.022405 -0.276997 -0.258886 0.083 Uiso 1 1 calc R . . . .
C105 C -0.0299(3) -0.21702(16) -0.1996(3) 0.102(2) Uani 1 1 d . . . . .
H105 H 0.007118 -0.207902 -0.199598 0.122 Uiso 1 1 calc R . . . .
C106 C -0.0708(3) -0.19070(16) -0.1648(3) 0.127(2) Uani 1 1 d . U . . .
H106 H -0.060169 -0.163958 -0.140855 0.152 Uiso 1 1 calc R . . . .
C107 C -0.1223(3) -0.20229(18) -0.1650(3) 0.125(2) Uani 1 1 d . U . . .
H107 H -0.147873 -0.182878 -0.143241 0.149 Uiso 1 1 calc R . . . .
C108 C -0.1415(2) -0.24409(15) -0.1978(3) 0.0893(17) Uani 1 1 d . . . . .
H108 H -0.178514 -0.252918 -0.195220 0.107 Uiso 1 1 calc R . . . .
C109 C -0.17387(15) -0.29882(13) -0.3419(3) 0.0668(12) Uani 1 1 d . . . . .
C110 C -0.1726(2) -0.25372(15) -0.3629(3) 0.0958(17) Uani 1 1 d . . . . .
H110 H -0.145438 -0.234170 -0.344802 0.115 Uiso 1 1 calc R . . . .
C0AA C -0.2096(2) -0.23547(18) -0.4099(3) 0.117(2) Uani 1 1 d . U . . .
H0AA H -0.209552 -0.203598 -0.419320 0.140 Uiso 1 1 calc R . . . .
C1AA C -0.2459(2) -0.2639(2) -0.4422(4) 0.124(2) Uani 1 1 d . U . . .
H1AA H -0.269076 -0.252016 -0.476487 0.148 Uiso 1 1 calc R . . . .
C2AA C -0.2488(2) -0.31164(19) -0.4239(3) 0.0977(19) Uani 1 1 d . . . . .
H2AA H -0.274698 -0.331404 -0.444214 0.117 Uiso 1 1 calc R . . . .
C114 C -0.21274(18) -0.32763(17) -0.3759(3) 0.0834(16) Uani 1 1 d . . . . .
H114 H -0.213566 -0.359237 -0.364704 0.100 Uiso 1 1 calc R . . . .
F19 F 0.31894(16) -0.39597(12) 0.05520(18) 0.1270(13) Uani 1 1 d . . . . .
F20 F 0.30865(15) -0.32759(10) 0.0012(2) 0.1278(14) Uani 1 1 d . . . . .
F21 F 0.28101(16) -0.36760(11) -0.09557(19) 0.1185(13) Uani 1 1 d . . . . .
F22 F 0.29022(13) -0.43419(9) -0.03774(19) 0.1050(12) Uani 1 1 d . . . . .
F23 F 0.36263(13) -0.38264(11) -0.0464(2) 0.1114(13) Uani 1 1 d . . . . .
F24 F 0.23839(13) -0.37833(9) 0.0081(2) 0.1109(13) Uani 1 1 d . . . . .
N10 N 0.07891(11) -0.42148(10) -0.08930(15) 0.0459(8) Uani 1 1 d . . . . .
N11 N 0.07552(11) -0.33023(9) -0.09659(14) 0.0447(8) Uani 1 1 d . . . . .
N12 N 0.00753(14) -0.37776(10) 0.09381(17) 0.0554(10) Uani 1 1 d . . . . .
N13 N 0.04625(14) -0.37827(10) 0.04229(17) 0.0522(9) Uani 1 1 d . . . . .
N14 N -0.06491(12) -0.41963(11) 0.03831(16) 0.0535(9) Uani 1 1 d . . . . .
N15 N -0.04233(11) -0.42592(9) -0.02629(15) 0.0444(8) Uani 1 1 d . . . . .
N16 N -0.06559(13) -0.33633(11) 0.03857(17) 0.0562(9) Uani 1 1 d . U . . .
N17 N -0.04478(12) -0.32951(10) -0.02493(14) 0.0472(8) Uani 1 1 d . U . . .
N18 N -0.02797(11) -0.37360(8) -0.21507(17) 0.0422(8) Uani 1 1 d . . . . .
P3 P -0.11715(4) -0.43048(3) -0.27366(5) 0.0484(3) Uani 1 1 d . . . . .
P4 P -0.12505(4) -0.32449(3) -0.27918(5) 0.0483(3) Uani 1 1 d . U . . .
P8 P 0.30022(6) -0.38057(4) -0.01909(7) 0.0675(4) Uani 1 1 d . . . . .
Ru3 Ru 0.01584(2) -0.37648(2) -0.06149(2) 0.03908(7) Uani 1 1 d . . . . .
Ru4 Ru -0.05706(2) -0.37430(2) -0.31662(2) 0.04379(7) Uani 1 1 d . . . . .
C112 C -0.2659(3) -0.6942(5) -0.3237(6) 0.154(5) Uani 0.5 1 d . . P . .
H11C H -0.299904 -0.679398 -0.339183 0.184 Uiso 0.5 1 calc R . P . .
H11D H -0.244118 -0.698626 -0.365425 0.184 Uiso 0.5 1 calc R . P . .
Cl3 Cl -0.28211(11) -0.73707(12) -0.30833(17) 0.1124(11) Uani 0.5 1 d . U P . .
Cl4 Cl -0.22986(14) -0.64702(17) -0.2795(2) 0.1477(14) Uani 0.5 1 d . . P . .
C113 C -0.2475(5) -0.3788(3) -0.5874(7) 0.096(3) Uani 0.5 1 d . U P . .
H11E H -0.218739 -0.355762 -0.578868 0.115 Uiso 0.5 1 calc R . P . .
H11F H -0.242196 -0.390998 -0.633895 0.115 Uiso 0.5 1 calc R . P . .
Cl5 Cl -0.31253(8) -0.35159(8) -0.58224(9) 0.0706(6) Uani 0.5 1 d . U P . .
Cl6 Cl -0.24091(8) -0.42491(7) -0.52659(16) 0.0783(8) Uani 0.5 1 d . . P . .
F1 F -0.33291(16) -0.33364(12) -0.2212(2) 0.1440(15) Uani 1 1 d . . . . .
F2 F -0.33765(14) -0.41052(11) -0.21637(19) 0.1131(12) Uani 1 1 d . . . . .
F3 F -0.41322(14) -0.40905(11) -0.2846(2) 0.1227(13) Uani 1 1 d . . . . .
F4 F -0.40984(13) -0.33165(11) -0.28780(19) 0.1187(12) Uani 1 1 d . . . . .
F5 F -0.33781(16) -0.37355(10) -0.3202(2) 0.1206(13) Uani 1 1 d . U . . .
F6 F -0.40910(18) -0.36795(14) -0.1840(2) 0.1558(18) Uani 1 1 d . . . . .
P5 P -0.37301(5) -0.37094(4) -0.25015(7) 0.0660(4) Uani 1 1 d . U . . .
F7 F 0.18002(15) -0.41715(11) -0.4896(3) 0.1464(17) Uani 1 1 d . . . . .
F8 F 0.13028(12) -0.36459(11) -0.5491(2) 0.1100(12) Uani 1 1 d . . . . .
F9 F 0.20672(15) -0.31901(11) -0.5575(2) 0.1234(14) Uani 1 1 d . . . . .
F10 F 0.25598(13) -0.37518(10) -0.5042(2) 0.1097(13) Uani 1 1 d . . . . .
F11 F 0.18085(16) -0.34368(12) -0.45559(19) 0.1279(14) Uani 1 1 d . . . . .
F12 F 0.20696(16) -0.39150(14) -0.5985(2) 0.1455(15) Uani 1 1 d . . . . .
P6 P 0.19328(5) -0.36956(4) -0.52551(8) 0.0704(4) Uani 1 1 d . . . . .
F13 F 0.1159(3) -0.61864(19) -0.1749(2) 0.210(3) Uani 1 1 d . . . . .
F14 F 0.18189(17) -0.66000(12) -0.2199(2) 0.1606(17) Uani 1 1 d . . . . .
F15 F 0.16809(18) -0.62361(11) -0.3221(2) 0.1301(15) Uani 1 1 d . . . . .
F16 F 0.10195(16) -0.58288(14) -0.2795(2) 0.1538(15) Uani 1 1 d . . . . .
F17 F 0.09979(16) -0.66062(15) -0.2751(2) 0.1632(16) Uani 1 1 d . . . . .
F18 F 0.18454(17) -0.58299(13) -0.2232(2) 0.1563(16) Uani 1 1 d . . . . .
P7 P 0.14213(5) -0.62101(5) -0.24655(7) 0.0754(4) 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
C111 Cl1 1.752(7) . ?
C111 Cl2 1.748(6) . ?
C1 C2 1.369(6) . ?
C1 N1 1.357(5) . ?
C2 C3 1.404(6) . ?
C3 C4 1.376(6) . ?
C4 C5 1.371(6) . ?
C5 C6 1.459(6) . ?
C5 N1 1.355(5) . ?
C6 C7 1.411(6) . ?
C6 N2 1.379(5) . ?
C7 C8 1.363(7) . ?
C8 C9 1.379(7) . ?
C9 C10 1.358(6) . ?
C10 N2 1.336(5) . ?
C11 N3 1.459(5) . ?
C11 N5 1.453(4) . ?
C11 N7 1.436(5) . ?
C12 C13 1.338(6) . ?
C12 N3 1.324(5) . ?
C13 C14 1.381(6) . ?
C14 N4 1.334(5) . ?
C15 C16 1.376(6) . ?
C15 N5 1.362(5) . ?
C16 C17 1.390(6) . ?
C17 N6 1.342(5) . ?
C18 C19 1.388(7) . ?
C18 N7 1.377(6) . ?
C19 C20 1.361(8) . ?
C20 N8 1.339(6) . ?
C21 N9 1.165(5) . ?
C21 Ru1 2.009(4) . ?
C22 C23 1.437(7) . ?
C22 C26 1.430(7) . ?
C22 C27 1.506(7) . ?
C22 Ru2 2.237(5) . ?
C23 C24 1.397(6) . ?
C23 C28 1.518(7) . ?
C23 Ru2 2.209(4) . ?
C24 C25 1.381(6) . ?
C24 C29 1.514(6) . ?
C24 Ru2 2.253(4) . ?
C25 C26 1.436(6) . ?
C25 C30 1.521(6) . ?
C25 Ru2 2.240(4) . ?
C26 C31 1.538(7) . ?
C26 Ru2 2.226(4) . ?
C32 C33 1.443(6) . ?
C32 P1 1.869(4) . ?
C33 P2 1.831(4) . ?
C34 C35 1.322(6) . ?
C34 C39 1.413(7) . ?
C34 P1 1.851(5) . ?
C35 C36 1.432(7) . ?
C36 C37 1.295(8) . ?
C37 C38 1.348(9) . ?
C38 C39 1.422(9) . ?
C40 C41 1.417(6) . ?
C40 C45 1.398(6) . ?
C40 P1 1.846(4) . ?
C41 C42 1.408(7) . ?
C42 C43 1.346(9) . ?
C43 C44 1.371(8) . ?
C44 C45 1.391(6) . ?
C46 C47 1.451(6) . ?
C46 C51 1.354(6) . ?
C46 P2 1.874(4) . ?
C47 C48 1.381(9) . ?
C48 C49 1.351(9) . ?
C49 C50 1.349(8) . ?
C50 C51 1.406(7) . ?
C52 C53 1.411(6) . ?
C52 C57 1.423(6) . ?
C52 P2 1.834(4) . ?
C53 C54 1.418(6) . ?
C54 C55 1.372(8) . ?
C55 C56 1.381(9) . ?
C56 C57 1.371(7) . ?
N1 Ru1 2.065(3) . ?
N2 Ru1 2.063(3) . ?
N3 N4 1.367(4) . ?
N4 Ru1 2.103(3) . ?
N5 N6 1.369(4) . ?
N6 Ru1 2.082(3) . ?
N7 N8 1.336(5) . ?
N8 Ru1 2.132(3) . ?
N9 Ru2 2.078(3) . ?
P1 Ru2 2.2953(11) . ?
P2 Ru2 2.2954(10) . ?
C58 C59 1.389(6) . ?
C58 N10 1.339(4) . ?
C59 C60 1.380(6) . ?
C60 C61 1.396(6) . ?
C61 C62 1.400(5) . ?
C62 C63 1.454(5) . ?
C62 N10 1.355(4) . ?
C63 C64 1.391(6) . ?
C63 N11 1.361(4) . ?
C64 C65 1.389(6) . ?
C65 C66 1.356(6) . ?
C66 C67 1.372(6) . ?
C67 N11 1.335(5) . ?
C68 N12 1.435(5) . ?
C68 N14 1.442(5) . ?
C68 N16 1.452(5) . ?
C69 C70 1.381(7) . ?
C69 N12 1.373(6) . ?
C70 C71 1.401(7) . ?
C71 N13 1.302(5) . ?
C72 C73 1.344(6) . ?
C72 N14 1.340(5) . ?
C73 C74 1.396(6) . ?
C74 N15 1.331(4) . ?
C75 C76 1.354(6) . ?
C75 N16 1.360(5) . ?
C76 C77 1.402(6) . ?
C77 N17 1.331(5) . ?
C78 N18 1.148(5) . ?
C78 Ru3 1.996(4) . ?
C79 C80 1.446(6) . ?
C79 C83 1.386(6) . ?
C79 C84 1.540(6) . ?
C79 Ru4 2.242(4) . ?
C80 C81 1.427(6) . ?
C80 C85 1.490(6) . ?
C80 Ru4 2.250(4) . ?
C81 C82 1.455(7) . ?
C81 C86 1.498(7) . ?
C81 Ru4 2.263(4) . ?
C82 C83 1.454(7) . ?
C82 C87 1.465(7) . ?
C82 Ru4 2.206(4) . ?
C83 C88 1.510(7) . ?
C83 Ru4 2.238(5) . ?
C89 C90 1.511(5) . ?
C89 P3 1.873(4) . ?
C90 P4 1.907(4) . ?
C91 C92 1.394(5) . ?
C91 C96 1.412(6) . ?
C91 P3 1.841(4) . ?
C92 C93 1.371(6) . ?
C93 C94 1.334(7) . ?
C94 C95 1.399(8) . ?
C95 C96 1.374(6) . ?
C97 C98 1.364(6) . ?
C97 C102 1.418(5) . ?
C97 P3 1.841(4) . ?
C98 C99 1.416(7) . ?
C99 C100 1.347(7) . ?
C100 C101 1.397(7) . ?
C101 C102 1.366(6) . ?
C103 C104 1.375(6) . ?
C103 C108 1.401(6) . ?
C103 P4 1.833(4) . ?
C104 C105 1.442(6) . ?
C105 C106 1.412(8) . ?
C106 C107 1.287(9) . ?
C107 C108 1.429(7) . ?
C109 C110 1.353(6) . ?
C109 C114 1.410(6) . ?
C109 P4 1.841(4) . ?
C110 C0AA 1.373(8) . ?
C0AA C1AA 1.347(8) . ?
C1AA C2AA 1.414(8) . ?
C2AA C114 1.349(7) . ?
F19 P8 1.564(4) . ?
F20 P8 1.579(3) . ?
F21 P8 1.589(4) . ?
F22 P8 1.594(3) . ?
F23 P8 1.597(3) . ?
F24 P8 1.583(4) . ?
N10 Ru3 2.065(3) . ?
N11 Ru3 2.070(3) . ?
N12 N13 1.363(5) . ?
N13 Ru3 2.130(3) . ?
N14 N15 1.370(4) . ?
N15 Ru3 2.105(3) . ?
N16 N17 1.337(4) . ?
N17 Ru3 2.108(3) . ?
N18 Ru4 2.079(3) . ?
P3 Ru4 2.3179(10) . ?
P4 Ru4 2.2902(10) . ?
C112 Cl3 1.321(13) . ?
C112 Cl4 1.818(12) . ?
C113 Cl5 1.755(11) . ?
C113 Cl6 1.772(11) . ?
F1 P5 1.545(4) . ?
F2 P5 1.560(3) . ?
F3 P5 1.604(4) . ?
F4 P5 1.606(3) . ?
F5 P5 1.596(4) . ?
F6 P5 1.546(4) . ?
F7 P6 1.561(4) . ?
F8 P6 1.593(3) . ?
F9 P6 1.605(3) . ?
F10 P6 1.577(4) . ?
F11 P6 1.566(4) . ?
F12 P6 1.574(4) . ?
F13 P7 1.520(5) . ?
F14 P7 1.558(4) . ?
F15 P7 1.587(4) . ?
F16 P7 1.592(4) . ?
F17 P7 1.623(4) . ?
F18 P7 1.560(4) . ?

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
Cl2 C111 Cl1 114.6(4) . . ?
N1 C1 C2 122.8(4) . . ?
C1 C2 C3 118.2(4) . . ?
C4 C3 C2 119.2(4) . . ?
C5 C4 C3 119.6(4) . . ?
C4 C5 C6 123.4(3) . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 C6 114.6(3) . . ?
C7 C6 C5 124.5(4) . . ?
N2 C6 C5 115.8(3) . . ?
N2 C6 C7 119.7(4) . . ?
C8 C7 C6 119.5(4) . . ?
C7 C8 C9 119.4(4) . . ?
C10 C9 C8 119.8(4) . . ?
N2 C10 C9 122.6(4) . . ?
N5 C11 N3 109.5(3) . . ?
N7 C11 N3 112.1(3) . . ?
N7 C11 N5 109.6(3) . . ?
N3 C12 C13 107.5(4) . . ?
C12 C13 C14 106.4(4) . . ?
N4 C14 C13 110.5(4) . . ?
N5 C15 C16 106.8(4) . . ?
C15 C16 C17 105.4(4) . . ?
N6 C17 C16 112.0(4) . . ?
N7 C18 C19 105.4(4) . . ?
C20 C19 C18 106.3(5) . . ?
N8 C20 C19 111.3(4) . . ?
N9 C21 Ru1 175.0(3) . . ?
C23 C22 C27 128.0(4) . . ?
C23 C22 Ru2 70.1(2) . . ?
C26 C22 C23 107.2(4) . . ?
C26 C22 C27 124.1(4) . . ?
C26 C22 Ru2 70.9(3) . . ?
C27 C22 Ru2 131.9(3) . . ?
C22 C23 C28 123.3(5) . . ?
C22 C23 Ru2 72.2(3) . . ?
C24 C23 C22 107.6(4) . . ?
C24 C23 C28 127.1(5) . . ?
C24 C23 Ru2 73.5(3) . . ?
C28 C23 Ru2 132.6(3) . . ?
C23 C24 C29 123.6(4) . . ?
C23 C24 Ru2 70.1(3) . . ?
C25 C24 C23 109.8(4) . . ?
C25 C24 C29 126.0(4) . . ?
C25 C24 Ru2 71.6(2) . . ?
C29 C24 Ru2 131.8(3) . . ?
C24 C25 C26 108.4(4) . . ?
C24 C25 C30 127.2(4) . . ?
C24 C25 Ru2 72.6(2) . . ?
C26 C25 C30 124.1(4) . . ?
C26 C25 Ru2 70.7(2) . . ?
C30 C25 Ru2 127.6(3) . . ?
C22 C26 C25 106.9(4) . . ?
C22 C26 C31 126.8(4) . . ?
C22 C26 Ru2 71.7(2) . . ?
C25 C26 C31 125.6(4) . . ?
C25 C26 Ru2 71.8(2) . . ?
C31 C26 Ru2 129.4(4) . . ?
C33 C32 P1 114.1(3) . . ?
C32 C33 P2 114.9(3) . . ?
C35 C34 C39 118.7(5) . . ?
C35 C34 P1 125.9(4) . . ?
C39 C34 P1 115.2(4) . . ?
C34 C35 C36 120.6(5) . . ?
C37 C36 C35 122.0(5) . . ?
C36 C37 C38 117.8(6) . . ?
C37 C38 C39 123.4(6) . . ?
C34 C39 C38 116.1(5) . . ?
C41 C40 P1 121.5(3) . . ?
C45 C40 C41 119.6(4) . . ?
C45 C40 P1 118.9(3) . . ?
C42 C41 C40 117.1(5) . . ?
C43 C42 C41 122.0(5) . . ?
C42 C43 C44 121.7(5) . . ?
C43 C44 C45 118.7(5) . . ?
C44 C45 C40 120.9(4) . . ?
C47 C46 P2 119.4(3) . . ?
C51 C46 C47 119.3(4) . . ?
C51 C46 P2 121.3(3) . . ?
C48 C47 C46 117.9(5) . . ?
C49 C48 C47 122.4(6) . . ?
C50 C49 C48 118.7(6) . . ?
C49 C50 C51 122.8(5) . . ?
C46 C51 C50 118.7(5) . . ?
C53 C52 C57 120.6(4) . . ?
C53 C52 P2 118.8(3) . . ?
C57 C52 P2 120.5(3) . . ?
C52 C53 C54 118.3(4) . . ?
C55 C54 C53 118.7(5) . . ?
C54 C55 C56 123.6(5) . . ?
C57 C56 C55 119.1(5) . . ?
C56 C57 C52 119.6(5) . . ?
C1 N1 Ru1 125.7(3) . . ?
C5 N1 C1 118.2(3) . . ?
C5 N1 Ru1 116.1(2) . . ?
C6 N2 Ru1 114.5(2) . . ?
C10 N2 C6 118.9(3) . . ?
C10 N2 Ru1 126.6(3) . . ?
C12 N3 C11 128.7(3) . . ?
C12 N3 N4 111.6(3) . . ?
N4 N3 C11 119.2(3) . . ?
C14 N4 N3 103.9(3) . . ?
C14 N4 Ru1 137.6(3) . . ?
N3 N4 Ru1 118.0(2) . . ?
C15 N5 C11 129.2(3) . . ?
C15 N5 N6 111.6(3) . . ?
N6 N5 C11 118.9(3) . . ?
C17 N6 N5 104.2(3) . . ?
C17 N6 Ru1 137.3(3) . . ?
N5 N6 Ru1 118.4(2) . . ?
C18 N7 C11 128.5(4) . . ?
N8 N7 C11 120.4(3) . . ?
N8 N7 C18 111.0(3) . . ?
C20 N8 Ru1 136.4(3) . . ?
N7 N8 C20 106.0(3) . . ?
N7 N8 Ru1 117.6(2) . . ?
C21 N9 Ru2 176.0(3) . . ?
C32 P1 Ru2 109.80(14) . . ?
C34 P1 C32 102.0(2) . . ?
C34 P1 Ru2 119.86(14) . . ?
C40 P1 C32 104.3(2) . . ?
C40 P1 C34 101.32(18) . . ?
C40 P1 Ru2 117.48(13) . . ?
C33 P2 C46 104.67(19) . . ?
C33 P2 C52 103.58(19) . . ?
C33 P2 Ru2 107.76(14) . . ?
C46 P2 Ru2 120.92(14) . . ?
C52 P2 C46 100.13(18) . . ?
C52 P2 Ru2 117.85(13) . . ?
C21 Ru1 N1 87.95(13) . . ?
C21 Ru1 N2 92.30(12) . . ?
C21 Ru1 N4 92.86(12) . . ?
C21 Ru1 N6 95.16(12) . . ?
C21 Ru1 N8 179.23(13) . . ?
N1 Ru1 N4 100.31(12) . . ?
N1 Ru1 N6 176.08(12) . . ?
N1 Ru1 N8 92.07(12) . . ?
N2 Ru1 N1 78.91(12) . . ?
N2 Ru1 N4 174.75(12) . . ?
N2 Ru1 N6 98.55(11) . . ?
N2 Ru1 N8 88.46(12) . . ?
N4 Ru1 N8 86.37(12) . . ?
N6 Ru1 N4 81.95(11) . . ?
N6 Ru1 N8 84.85(12) . . ?
C22 Ru2 C24 61.24(16) . . ?
C22 Ru2 C25 61.87(16) . . ?
C22 Ru2 P1 98.50(12) . . ?
C22 Ru2 P2 142.78(12) . . ?
C23 Ru2 C22 37.69(17) . . ?
C23 Ru2 C24 36.47(17) . . ?
C23 Ru2 C25 61.41(16) . . ?
C23 Ru2 C26 62.69(17) . . ?
C23 Ru2 P1 113.71(13) . . ?
C23 Ru2 P2 107.61(13) . . ?
C24 Ru2 P1 149.64(12) . . ?
C24 Ru2 P2 99.39(12) . . ?
C25 Ru2 C24 35.80(16) . . ?
C25 Ru2 P1 154.75(11) . . ?
C25 Ru2 P2 121.74(11) . . ?
C26 Ru2 C22 37.38(17) . . ?
C26 Ru2 C24 61.33(17) . . ?
C26 Ru2 C25 37.50(16) . . ?
C26 Ru2 P1 117.29(13) . . ?
C26 Ru2 P2 158.97(13) . . ?
N9 Ru2 C22 131.04(14) . . ?
N9 Ru2 C23 156.31(14) . . ?
N9 Ru2 C24 123.85(14) . . ?
N9 Ru2 C25 95.01(13) . . ?
N9 Ru2 C26 97.65(15) . . ?
N9 Ru2 P1 86.43(8) . . ?
N9 Ru2 P2 86.15(8) . . ?
P2 Ru2 P1 83.51(4) . . ?
N10 C58 C59 121.7(3) . . ?
C60 C59 C58 119.9(4) . . ?
C59 C60 C61 118.6(4) . . ?
C60 C61 C62 118.8(4) . . ?
C61 C62 C63 122.8(3) . . ?
N10 C62 C61 121.4(3) . . ?
N10 C62 C63 115.7(3) . . ?
C64 C63 C62 124.0(3) . . ?
N11 C63 C62 114.8(3) . . ?
N11 C63 C64 121.2(3) . . ?
C65 C64 C63 118.0(4) . . ?
C66 C65 C64 120.3(4) . . ?
C65 C66 C67 119.4(4) . . ?
N11 C67 C66 122.1(4) . . ?
N12 C68 N14 111.3(3) . . ?
N12 C68 N16 110.9(3) . . ?
N14 C68 N16 110.9(3) . . ?
N12 C69 C70 106.2(4) . . ?
C69 C70 C71 105.7(4) . . ?
N13 C71 C70 110.8(4) . . ?
N14 C72 C73 106.6(4) . . ?
C72 C73 C74 107.3(3) . . ?
N15 C74 C73 109.6(4) . . ?
C76 C75 N16 106.7(4) . . ?
C75 C76 C77 105.8(4) . . ?
N17 C77 C76 110.1(4) . . ?
N18 C78 Ru3 176.9(3) . . ?
C80 C79 C84 121.9(4) . . ?
C80 C79 Ru4 71.5(2) . . ?
C83 C79 C80 109.6(4) . . ?
C83 C79 C84 128.4(4) . . ?
C83 C79 Ru4 71.8(3) . . ?
C84 C79 Ru4 127.2(3) . . ?
C79 C80 C85 124.2(4) . . ?
C79 C80 Ru4 70.9(2) . . ?
C81 C80 C79 108.1(4) . . ?
C81 C80 C85 127.1(4) . . ?
C81 C80 Ru4 72.1(2) . . ?
C85 C80 Ru4 129.2(3) . . ?
C80 C81 C82 106.6(4) . . ?
C80 C81 C86 124.2(4) . . ?
C80 C81 Ru4 71.1(2) . . ?
C82 C81 C86 128.3(4) . . ?
C82 C81 Ru4 68.9(2) . . ?
C86 C81 Ru4 133.2(3) . . ?
C81 C82 C87 128.4(5) . . ?
C81 C82 Ru4 73.1(2) . . ?
C83 C82 C81 108.1(4) . . ?
C83 C82 C87 122.4(5) . . ?
C83 C82 Ru4 72.1(3) . . ?
C87 C82 Ru4 129.6(4) . . ?
C79 C83 C82 107.6(4) . . ?
C79 C83 C88 124.9(4) . . ?
C79 C83 Ru4 72.1(3) . . ?
C82 C83 C88 126.7(4) . . ?
C82 C83 Ru4 69.7(3) . . ?
C88 C83 Ru4 131.6(4) . . ?
C90 C89 P3 111.5(3) . . ?
C89 C90 P4 111.2(3) . . ?
C92 C91 C96 118.2(4) . . ?
C92 C91 P3 119.6(3) . . ?
C96 C91 P3 122.1(3) . . ?
C93 C92 C91 121.3(4) . . ?
C94 C93 C92 120.7(4) . . ?
C93 C94 C95 119.8(4) . . ?
C96 C95 C94 121.2(4) . . ?
C95 C96 C91 118.7(4) . . ?
C98 C97 C102 117.9(4) . . ?
C98 C97 P3 119.5(3) . . ?
C102 C97 P3 122.5(3) . . ?
C97 C98 C99 120.5(4) . . ?
C100 C99 C98 121.1(5) . . ?
C99 C100 C101 118.9(5) . . ?
C102 C101 C100 120.8(4) . . ?
C101 C102 C97 120.7(4) . . ?
C104 C103 C108 120.2(4) . . ?
C104 C103 P4 119.5(3) . . ?
C108 C103 P4 120.3(3) . . ?
C103 C104 C105 120.1(4) . . ?
C106 C105 C104 117.0(5) . . ?
C107 C106 C105 122.5(5) . . ?
C106 C107 C108 122.0(5) . . ?
C103 C108 C107 118.0(5) . . ?
C110 C109 C114 115.7(4) . . ?
C110 C109 P4 124.2(3) . . ?
C114 C109 P4 119.8(3) . . ?
C109 C110 C0AA 123.0(5) . . ?
C1AA C0AA C110 119.8(5) . . ?
C0AA C1AA C2AA 120.0(6) . . ?
C114 C2AA C1AA 117.8(5) . . ?
C2AA C114 C109 123.3(5) . . ?
C58 N10 C62 119.4(3) . . ?
C58 N10 Ru3 125.3(2) . . ?
C62 N10 Ru3 115.3(2) . . ?
C63 N11 Ru3 115.2(2) . . ?
C67 N11 C63 119.0(3) . . ?
C67 N11 Ru3 125.4(2) . . ?
C69 N12 C68 129.5(4) . . ?
N13 N12 C68 120.0(3) . . ?
N13 N12 C69 110.0(3) . . ?
C71 N13 N12 107.1(3) . . ?
C71 N13 Ru3 136.2(3) . . ?
N12 N13 Ru3 116.5(2) . . ?
C72 N14 C68 129.7(3) . . ?
C72 N14 N15 111.6(3) . . ?
N15 N14 C68 118.5(3) . . ?
C74 N15 N14 104.9(3) . . ?
C74 N15 Ru3 137.0(3) . . ?
N14 N15 Ru3 118.0(2) . . ?
C75 N16 C68 127.9(3) . . ?
N17 N16 C68 119.2(3) . . ?
N17 N16 C75 111.5(3) . . ?
C77 N17 N16 105.8(3) . . ?
C77 N17 Ru3 135.6(3) . . ?
N16 N17 Ru3 118.3(2) . . ?
C78 N18 Ru4 176.4(3) . . ?
C89 P3 Ru4 106.52(12) . . ?
C91 P3 C89 102.56(18) . . ?
C91 P3 Ru4 117.14(12) . . ?
C97 P3 C89 103.12(17) . . ?
C97 P3 C91 98.17(17) . . ?
C97 P3 Ru4 126.37(14) . . ?
C90 P4 Ru4 111.33(13) . . ?
C103 P4 C90 104.0(2) . . ?
C103 P4 C109 99.71(18) . . ?
C103 P4 Ru4 117.18(14) . . ?
C109 P4 C90 102.37(19) . . ?
C109 P4 Ru4 120.03(15) . . ?
F19 P8 F20 90.4(2) . . ?
F19 P8 F21 177.15(19) . . ?
F19 P8 F22 88.79(19) . . ?
F19 P8 F23 91.0(2) . . ?
F19 P8 F24 88.9(2) . . ?
F20 P8 F21 92.5(2) . . ?
F20 P8 F22 178.2(2) . . ?
F20 P8 F23 89.74(18) . . ?
F20 P8 F24 90.04(18) . . ?
F21 P8 F22 88.37(18) . . ?
F21 P8 F23 88.8(2) . . ?
F22 P8 F23 91.89(17) . . ?
F24 P8 F21 91.3(2) . . ?
F24 P8 F22 88.33(17) . . ?
F24 P8 F23 179.8(2) . . ?
C78 Ru3 N10 91.55(12) . . ?
C78 Ru3 N11 85.97(12) . . ?
C78 Ru3 N13 179.32(13) . . ?
C78 Ru3 N15 94.41(12) . . ?
C78 Ru3 N17 93.32(12) . . ?
N10 Ru3 N11 78.51(11) . . ?
N10 Ru3 N13 88.53(12) . . ?
N10 Ru3 N15 99.00(11) . . ?
N10 Ru3 N17 174.99(11) . . ?
N11 Ru3 N13 94.71(11) . . ?
N11 Ru3 N15 177.49(11) . . ?
N11 Ru3 N17 100.64(11) . . ?
N15 Ru3 N13 84.92(11) . . ?
N15 Ru3 N17 81.83(11) . . ?
N17 Ru3 N13 86.62(11) . . ?
C79 Ru4 C80 37.54(16) . . ?
C79 Ru4 C81 62.17(16) . . ?
C79 Ru4 P3 120.74(12) . . ?
C79 Ru4 P4 156.60(12) . . ?
C80 Ru4 C81 36.87(16) . . ?
C80 Ru4 P3 158.16(11) . . ?
C80 Ru4 P4 119.22(12) . . ?
C81 Ru4 P3 150.44(12) . . ?
C81 Ru4 P4 96.91(12) . . ?
C82 Ru4 C79 62.04(16) . . ?
C82 Ru4 C80 62.45(17) . . ?
C82 Ru4 C81 37.97(17) . . ?
C82 Ru4 C83 38.17(18) . . ?
C82 Ru4 P3 114.20(13) . . ?
C82 Ru4 P4 108.74(13) . . ?
C83 Ru4 C79 36.04(15) . . ?
C83 Ru4 C80 62.05(17) . . ?
C83 Ru4 C81 63.06(18) . . ?
C83 Ru4 P3 101.28(13) . . ?
C83 Ru4 P4 145.42(13) . . ?
N18 Ru4 C79 97.47(13) . . ?
N18 Ru4 C80 96.05(14) . . ?
N18 Ru4 C81 126.31(14) . . ?
N18 Ru4 C82 157.63(15) . . ?
N18 Ru4 C83 127.99(14) . . ?
N18 Ru4 P3 83.23(8) . . ?
N18 Ru4 P4 86.55(8) . . ?
P4 Ru4 P3 82.58(4) . . ?
Cl3 C112 Cl4 136.6(8) . . ?
Cl5 C113 Cl6 111.9(6) . . ?
F1 P5 F2 90.5(2) . . ?
F1 P5 F3 176.7(2) . . ?
F1 P5 F4 91.52(19) . . ?
F1 P5 F5 90.2(2) . . ?
F1 P5 F6 91.0(2) . . ?
F2 P5 F3 90.59(18) . . ?
F2 P5 F4 177.5(2) . . ?
F2 P5 F5 91.56(19) . . ?
F3 P5 F4 87.35(18) . . ?
F5 P5 F3 86.59(19) . . ?
F5 P5 F4 86.90(19) . . ?
F6 P5 F2 90.3(2) . . ?
F6 P5 F3 92.2(2) . . ?
F6 P5 F4 91.2(2) . . ?
F6 P5 F5 177.8(2) . . ?
F7 P6 F8 90.5(2) . . ?
F7 P6 F9 176.2(2) . . ?
F7 P6 F10 89.56(19) . . ?
F7 P6 F11 89.6(2) . . ?
F7 P6 F12 95.2(2) . . ?
F8 P6 F9 90.18(19) . . ?
F10 P6 F8 178.4(2) . . ?
F10 P6 F9 89.87(18) . . ?
F11 P6 F8 91.2(2) . . ?
F11 P6 F9 86.7(2) . . ?
F11 P6 F10 90.5(2) . . ?
F11 P6 F12 175.2(2) . . ?
F12 P6 F8 88.9(2) . . ?
F12 P6 F9 88.5(2) . . ?
F12 P6 F10 89.5(2) . . ?
F13 P7 F14 89.4(3) . . ?
F13 P7 F15 178.7(3) . . ?
F13 P7 F16 94.5(3) . . ?
F13 P7 F17 94.4(3) . . ?
F13 P7 F18 88.9(3) . . ?
F14 P7 F15 91.4(2) . . ?
F14 P7 F16 175.6(3) . . ?
F14 P7 F17 90.0(2) . . ?
F14 P7 F18 90.0(2) . . ?
F15 P7 F16 84.6(2) . . ?
F15 P7 F17 84.5(2) . . ?
F16 P7 F17 87.7(2) . . ?
F18 P7 F15 92.2(2) . . ?
F18 P7 F16 92.1(2) . . ?
F18 P7 F17 176.7(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1894311'
loop_
_audit_author_name
_audit_author_address
'Lintao Zhang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2019-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H59 N9 P2 Ru2, 2(F6 P)'
_chemical_formula_sum            'C58 H59 F12 N9 P4 Ru2'
_chemical_formula_weight         1436.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.820(3)
_cell_length_b                   19.400(4)
_cell_length_c                   25.820(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.65(3)
_cell_angle_gamma                90
_cell_volume                     6780(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26015
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.4392
_cell_measurement_theta_min      1.6093
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7497
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            122165
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.490
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22994
_reflns_number_total             24918
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.862
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         24918
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.090
_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)+(0.0714P)²+4.7411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1518
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C43, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Ternary CH refined with riding coordinates:
 C13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C36(H36),
  C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44),
 C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C54(H54),
  C55(H55), C56(H56), C57(H57), C58(H58)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.29399(18) 0.23179(16) 0.27065(11) 0.0508(6) Uani 1 1 d . . . . .
H1 H 0.268436 0.203775 0.241912 0.061 Uiso 1 1 calc R . . . .
C2 C 0.22890(19) 0.26538(18) 0.29626(12) 0.0564(7) Uani 1 1 d . . . . .
H2 H 0.161183 0.259672 0.284609 0.068 Uiso 1 1 calc R . . . .
C3 C 0.2641(2) 0.30735(18) 0.33905(12) 0.0558(6) Uani 1 1 d . . . . .
C4 C 0.3657(2) 0.31234(16) 0.35543(11) 0.0510(6) Uani 1 1 d . . . . .
H4 H 0.392299 0.339292 0.384622 0.061 Uiso 1 1 calc R . . . .
C5 C 0.42783(17) 0.27740(13) 0.32854(9) 0.0408(4) Uani 1 1 d . . . . .
C6 C 0.53541(17) 0.28435(13) 0.34201(9) 0.0400(4) Uani 1 1 d . . . . .
C7 C 0.58462(19) 0.31421(16) 0.38843(10) 0.0493(5) Uani 1 1 d . . . . .
H7 H 0.549070 0.328886 0.413375 0.059 Uiso 1 1 calc R . . . .
C8 C 0.6861(2) 0.32261(16) 0.39836(11) 0.0517(6) Uani 1 1 d . . . . .
C9 C 0.7351(2) 0.29998(16) 0.35954(12) 0.0528(6) Uani 1 1 d . . . . .
H9 H 0.803264 0.305014 0.364273 0.063 Uiso 1 1 calc R . . . .
C10 C 0.68255(18) 0.26998(15) 0.31387(10) 0.0467(5) Uani 1 1 d . . . . .
H10 H 0.716742 0.255887 0.288174 0.056 Uiso 1 1 calc R . . . .
C11 C 0.1974(3) 0.3478(3) 0.36742(18) 0.0873(13) Uani 1 1 d . . . . .
H11A H 0.200820 0.328878 0.402082 0.131 Uiso 1 1 calc GR . . . .
H11B H 0.130659 0.345294 0.347792 0.131 Uiso 1 1 calc GR . . . .
H11C H 0.218317 0.395120 0.370431 0.131 Uiso 1 1 calc GR . . . .
C12 C 0.7396(3) 0.3545(3) 0.44896(14) 0.0805(12) Uani 1 1 d . . . . .
H12A H 0.749705 0.320476 0.476496 0.121 Uiso 1 1 calc GR . . . .
H12B H 0.701016 0.391816 0.458516 0.121 Uiso 1 1 calc GR . . . .
H12C H 0.802396 0.371772 0.444271 0.121 Uiso 1 1 calc GR . . . .
C13 C 0.48516(19) 0.21774(13) 0.12322(9) 0.0436(5) Uani 1 1 d . . . . .
H13 H 0.481385 0.220925 0.084982 0.052 Uiso 1 1 calc R . . . .
C14 C 0.3455(2) 0.13238(16) 0.09693(12) 0.0548(6) Uani 1 1 d . . . . .
H14 H 0.338304 0.133676 0.060340 0.066 Uiso 1 1 calc R . . . .
C15 C 0.2902(2) 0.09499(17) 0.12477(14) 0.0609(7) Uani 1 1 d . . . . .
H15 H 0.237661 0.065925 0.111182 0.073 Uiso 1 1 calc R . . . .
C16 C 0.32857(19) 0.10928(14) 0.17804(12) 0.0501(5) Uani 1 1 d . . . . .
H16 H 0.304971 0.090309 0.206168 0.060 Uiso 1 1 calc R . . . .
C17 C 0.4370(2) 0.34342(16) 0.11458(12) 0.0575(7) Uani 1 1 d . . . . .
H17 H 0.430643 0.349413 0.078313 0.069 Uiso 1 1 calc R . . . .
C18 C 0.4223(3) 0.39217(16) 0.15011(15) 0.0676(8) Uani 1 1 d . . . . .
H18 H 0.403944 0.437890 0.143167 0.081 Uiso 1 1 calc R . . . .
C19 C 0.4407(2) 0.35890(14) 0.19950(13) 0.0545(6) Uani 1 1 d . . . . .
H19 H 0.436628 0.379966 0.231335 0.065 Uiso 1 1 calc R . . . .
C20 C 0.6602(2) 0.17766(16) 0.12473(11) 0.0518(6) Uani 1 1 d . . . . .
H20 H 0.662110 0.180921 0.089018 0.062 Uiso 1 1 calc R . . . .
C21 C 0.7333(2) 0.15356(18) 0.16382(13) 0.0581(7) Uani 1 1 d . . . . .
H21 H 0.795318 0.137913 0.160496 0.070 Uiso 1 1 calc R . . . .
C22 C 0.69566(19) 0.15719(15) 0.21004(11) 0.0501(5) Uani 1 1 d . . . . .
H22 H 0.729738 0.143061 0.243142 0.060 Uiso 1 1 calc R . . . .
C23 C 0.53617(16) 0.11999(12) 0.28503(9) 0.0383(4) Uani 1 1 d . . . . .
C24 C 0.7796(2) -0.00163(18) 0.36188(15) 0.0621(7) Uani 1 1 d . . . . .
C25 C 0.7396(3) 0.03358(17) 0.40127(14) 0.0640(8) Uani 1 1 d . . . . .
C26 C 0.6972(3) -0.01525(18) 0.43111(13) 0.0631(7) Uani 1 1 d . . . . .
C27 C 0.7089(2) -0.08213(16) 0.40938(13) 0.0592(7) Uani 1 1 d . . . . .
C28 C 0.7609(2) -0.07380(17) 0.36712(14) 0.0604(7) Uani 1 1 d . . . . .
C29 C 0.8413(3) 0.0307(3) 0.3266(2) 0.0894(13) Uani 1 1 d . . . . .
H29A H 0.838859 0.002496 0.295856 0.134 Uiso 1 1 calc GR . . . .
H29B H 0.908503 0.034481 0.345525 0.134 Uiso 1 1 calc GR . . . .
H29C H 0.816107 0.075753 0.316078 0.134 Uiso 1 1 calc GR . . . .
C30 C 0.7436(4) 0.1104(2) 0.4118(2) 0.0928(14) Uani 1 1 d . . . . .
H30A H 0.738111 0.134766 0.378961 0.139 Uiso 1 1 calc GR . . . .
H30B H 0.805237 0.121780 0.434723 0.139 Uiso 1 1 calc GR . . . .
H30C H 0.690014 0.123313 0.428321 0.139 Uiso 1 1 calc GR . . . .
C31 C 0.6584(4) -0.0006(3) 0.48031(16) 0.0909(13) Uani 1 1 d . . . . .
H31A H 0.628601 0.044316 0.477687 0.136 Uiso 1 1 calc GR . . . .
H31B H 0.711883 -0.002054 0.510490 0.136 Uiso 1 1 calc GR . . . .
H31C H 0.609971 -0.034628 0.484204 0.136 Uiso 1 1 calc GR . . . .
C32 C 0.6908(3) -0.1505(2) 0.43385(18) 0.0831(12) Uani 1 1 d . . . . .
H32A H 0.632741 -0.147256 0.448819 0.125 Uiso 1 1 calc GR . . . .
H32B H 0.746621 -0.161989 0.461112 0.125 Uiso 1 1 calc GR . . . .
H32C H 0.681402 -0.185685 0.407153 0.125 Uiso 1 1 calc GR . . . .
C33 C 0.7985(3) -0.1319(2) 0.3378(2) 0.0866(12) Uani 1 1 d . . . . .
H33A H 0.747136 -0.165529 0.327777 0.130 Uiso 1 1 calc GR . . . .
H33B H 0.854372 -0.153083 0.360317 0.130 Uiso 1 1 calc GR . . . .
H33C H 0.817819 -0.114139 0.306737 0.130 Uiso 1 1 calc GR . . . .
C34 C 0.41970(19) -0.05101(14) 0.26970(10) 0.0466(5) Uani 1 1 d . . . . .
H34A H 0.395159 -0.009793 0.250116 0.056 Uiso 1 1 calc R . . . .
H34B H 0.374949 -0.089356 0.259291 0.056 Uiso 1 1 calc R . . . .
C35 C 0.55026(18) -0.16497(12) 0.25644(10) 0.0438(5) Uani 1 1 d . . . . .
C36 C 0.5424(2) -0.20833(14) 0.29880(12) 0.0511(6) Uani 1 1 d . . . . .
H36 H 0.543778 -0.189653 0.332112 0.061 Uiso 1 1 calc R . . . .
C37 C 0.5326(2) -0.27909(15) 0.29127(14) 0.0582(7) Uani 1 1 d . . . . .
H37 H 0.524340 -0.307405 0.319112 0.070 Uiso 1 1 calc R . . . .
C38 C 0.5352(2) -0.30767(15) 0.24218(14) 0.0595(7) Uani 1 1 d . . . . .
H38 H 0.529931 -0.355122 0.237333 0.071 Uiso 1 1 calc R . . . .
C39 C 0.5456(2) -0.26554(15) 0.20081(13) 0.0565(6) Uani 1 1 d . . . . .
H39 H 0.548418 -0.284767 0.168147 0.068 Uiso 1 1 calc R . . . .
C40 C 0.5520(2) -0.19416(14) 0.20746(11) 0.0486(5) Uani 1 1 d . . . . .
H40 H 0.557539 -0.166029 0.179027 0.058 Uiso 1 1 calc R . . . .
C41 C 0.5763(2) -0.03948(14) 0.20460(12) 0.0510(6) Uani 1 1 d . . . . .
C42 C 0.6750(3) -0.03927(19) 0.19952(16) 0.0682(8) Uani 1 1 d . . . . .
H42 H 0.724493 -0.052051 0.227949 0.082 Uiso 1 1 calc R . . . .
C43 C 0.6992(4) -0.0199(2) 0.1518(2) 0.0874(13) Uani 1 1 d . U . . .
H43 H 0.764941 -0.019809 0.148432 0.105 Uiso 1 1 calc R . . . .
C44 C 0.6268(4) -0.0009(2) 0.10978(18) 0.0879(13) Uani 1 1 d . U . . .
H44 H 0.643512 0.011282 0.077864 0.106 Uiso 1 1 calc R . . . .
C45 C 0.5302(4) 0.0002(2) 0.11456(16) 0.0857(13) Uani 1 1 d . . . . .
H45 H 0.481537 0.013942 0.086074 0.103 Uiso 1 1 calc R . . . .
C46 C 0.5038(3) -0.01949(17) 0.16235(13) 0.0648(8) Uani 1 1 d . . . . .
H46 H 0.437899 -0.018998 0.165400 0.078 Uiso 1 1 calc R . . . .
C47 C 0.4009(2) -0.11102(13) 0.37294(11) 0.0474(5) Uani 1 1 d . . . . .
C48 C 0.4278(4) -0.1168(2) 0.42750(14) 0.0815(12) Uani 1 1 d . . . . .
H48 H 0.467584 -0.083157 0.446723 0.098 Uiso 1 1 calc R . . . .
C49 C 0.3963(5) -0.1721(3) 0.45375(18) 0.1010(17) Uani 1 1 d . . . . .
H49 H 0.415272 -0.175464 0.490327 0.121 Uiso 1 1 calc R . . . .
C50 C 0.3378(4) -0.2214(2) 0.42616(18) 0.0851(12) Uani 1 1 d . . . . .
H50 H 0.316965 -0.258596 0.443788 0.102 Uiso 1 1 calc R . . . .
C51 C 0.3097(4) -0.2162(2) 0.37283(18) 0.0871(13) Uani 1 1 d . . . . .
H51 H 0.268919 -0.249735 0.354108 0.105 Uiso 1 1 calc R . . . .
C52 C 0.3412(3) -0.1615(2) 0.34598(15) 0.0714(9) Uani 1 1 d . . . . .
H52 H 0.321736 -0.158842 0.309389 0.086 Uiso 1 1 calc R . . . .
C53 C 0.3723(2) 0.03221(14) 0.35815(12) 0.0512(6) Uani 1 1 d . . . . .
C54 C 0.4137(3) 0.08379(17) 0.39201(13) 0.0637(8) Uani 1 1 d . . . . .
H54 H 0.481731 0.084770 0.404462 0.076 Uiso 1 1 calc R . . . .
C55 C 0.3545(4) 0.1347(2) 0.40783(16) 0.0808(12) Uani 1 1 d . . . . .
H55 H 0.382551 0.169030 0.431221 0.097 Uiso 1 1 calc R . . . .
C56 C 0.2546(4) 0.1336(2) 0.3886(2) 0.0927(15) Uani 1 1 d . . . . .
H56 H 0.214764 0.167036 0.399472 0.111 Uiso 1 1 calc R . . . .
C57 C 0.2128(4) 0.0839(2) 0.3537(3) 0.1007(17) Uani 1 1 d . . . . .
H57 H 0.144949 0.084202 0.340668 0.121 Uiso 1 1 calc R . . . .
C58 C 0.2709(3) 0.0327(2) 0.3375(2) 0.0790(11) Uani 1 1 d . . . . .
H58 H 0.242508 -0.000582 0.313219 0.095 Uiso 1 1 calc R . . . .
N1 N 0.39299(14) 0.23787(11) 0.28554(8) 0.0405(4) Uani 1 1 d . . . . .
N2 N 0.58391(14) 0.26021(10) 0.30488(7) 0.0380(3) Uani 1 1 d . . . . .
N3 N 0.41326(16) 0.16741(11) 0.13259(8) 0.0441(4) Uani 1 1 d . . . . .
N4 N 0.40353(15) 0.15374(10) 0.18316(8) 0.0413(4) Uani 1 1 d . . . . .
N5 N 0.46262(16) 0.28458(11) 0.14205(8) 0.0442(4) Uani 1 1 d . . . . .
N6 N 0.46482(16) 0.29335(10) 0.19454(8) 0.0417(4) Uani 1 1 d . . . . .
N7 N 0.58389(15) 0.19611(11) 0.14769(8) 0.0428(4) Uani 1 1 d . . . . .
N8 N 0.60484(14) 0.18344(11) 0.20068(8) 0.0408(4) Uani 1 1 d . . . . .
N9 N 0.56717(15) 0.07022(10) 0.30739(8) 0.0424(4) Uani 1 1 d . . . . .
P1 P 0.55023(5) -0.07143(3) 0.26690(3) 0.04230(12) Uani 1 1 d . . . . .
P2 P 0.45090(5) -0.03738(3) 0.34225(3) 0.04242(12) Uani 1 1 d . . . . .
Ru1 Ru 0.49791(2) 0.20551(2) 0.24383(2) 0.03442(5) Uani 1 1 d . . . . .
Ru2 Ru 0.61771(2) -0.01999(2) 0.34585(2) 0.04118(5) Uani 1 1 d . . . . .
F1 F 0.9994(3) -0.05713(16) 0.18092(18) 0.1468(15) Uani 1 1 d . . . . .
F2 F 1.0750(5) 0.0085(3) 0.13010(19) 0.187(2) Uani 1 1 d . . . . .
F3 F 1.1112(3) 0.08263(18) 0.1961(2) 0.1448(15) Uani 1 1 d . . . . .
F4 F 1.0391(4) 0.0170(2) 0.24617(16) 0.1369(13) Uani 1 1 d . . . . .
F5 F 1.1520(4) -0.0273(2) 0.2070(2) 0.187(2) Uani 1 1 d . . . . .
F6 F 0.9539(2) 0.05403(17) 0.17008(18) 0.1301(12) Uani 1 1 d . . . . .
P3 P 1.05302(10) 0.01306(6) 0.18572(6) 0.0865(3) Uani 1 1 d . . . . .
F7 F 0.9244(3) 0.2344(2) 0.4635(2) 0.1573(16) Uani 1 1 d . . . . .
F8 F 0.9889(3) 0.3178(2) 0.42297(9) 0.1162(11) Uani 1 1 d . . . . .
F9 F 1.1275(3) 0.3103(3) 0.48630(17) 0.1584(17) Uani 1 1 d . . . . .
F10 F 1.0616(2) 0.22400(16) 0.52496(10) 0.1013(9) Uani 1 1 d . . . . .
F11 F 1.0692(4) 0.2187(3) 0.43931(14) 0.180(2) Uani 1 1 d . . . . .
F12 F 0.9852(3) 0.32668(16) 0.50867(10) 0.1042(9) Uani 1 1 d . . . . .
P4 P 1.02559(8) 0.27060(7) 0.47285(3) 0.0758(3) 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
C1 H1 0.9300 . ?
C1 C2 1.382(4) . ?
C1 N1 1.349(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(5) . ?
C3 C4 1.385(4) . ?
C3 C11 1.509(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(3) . ?
C5 C6 1.463(3) . ?
C5 N1 1.355(3) . ?
C6 C7 1.380(3) . ?
C6 N2 1.359(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(4) . ?
C8 C9 1.390(4) . ?
C8 C12 1.499(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9300 . ?
C10 N2 1.349(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 N3 1.448(3) . ?
C13 N5 1.441(3) . ?
C13 N7 1.445(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.360(5) . ?
C14 N3 1.355(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.398(4) . ?
C16 H16 0.9300 . ?
C16 N4 1.334(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.361(5) . ?
C17 N5 1.353(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.406(4) . ?
C19 H19 0.9300 . ?
C19 N6 1.327(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.358(4) . ?
C20 N7 1.358(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.396(4) . ?
C22 H22 0.9300 . ?
C22 N8 1.331(3) . ?
C23 N9 1.162(3) . ?
C23 Ru1 1.984(2) . ?
C24 C25 1.426(5) . ?
C24 C28 1.435(5) . ?
C24 C29 1.505(5) . ?
C24 Ru2 2.220(3) . ?
C25 C26 1.420(5) . ?
C25 C30 1.514(5) . ?
C25 Ru2 2.234(3) . ?
C26 C27 1.436(5) . ?
C26 C31 1.502(6) . ?
C26 Ru2 2.255(3) . ?
C27 C28 1.432(5) . ?
C27 C32 1.512(4) . ?
C27 Ru2 2.213(3) . ?
C28 C33 1.507(5) . ?
C28 Ru2 2.207(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 P1 1.863(3) . ?
C34 P2 1.854(3) . ?
C35 C36 1.401(4) . ?
C35 C40 1.390(4) . ?
C35 P1 1.835(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.391(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.375(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.396(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.397(5) . ?
C41 C46 1.379(5) . ?
C41 P1 1.826(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.392(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.369(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.366(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.408(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.387(5) . ?
C47 C52 1.376(4) . ?
C47 P2 1.835(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.385(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.357(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.357(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.385(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.375(5) . ?
C53 C58 1.396(5) . ?
C53 P2 1.830(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.395(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.370(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.365(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.394(5) . ?
C58 H58 0.9300 . ?
N1 Ru1 2.071(2) . ?
N2 Ru1 2.066(2) . ?
N3 N4 1.365(3) . ?
N4 Ru1 2.083(2) . ?
N5 N6 1.360(3) . ?
N6 Ru1 2.121(2) . ?
N7 N8 1.362(3) . ?
N8 Ru1 2.067(2) . ?
N9 Ru2 2.063(2) . ?
P1 Ru2 2.2920(9) . ?
P2 Ru2 2.3130(8) . ?
F1 P3 1.543(3) . ?
F2 P3 1.529(4) . ?
F3 P3 1.566(4) . ?
F4 P3 1.612(4) . ?
F5 P3 1.576(4) . ?
F6 P3 1.565(3) . ?
F7 P4 1.541(4) . ?
F8 P4 1.579(3) . ?
F9 P4 1.581(4) . ?
F10 P4 1.614(3) . ?
F11 P4 1.529(3) . ?
F12 P4 1.600(3) . ?

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
C2 C1 H1 118.6 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 117.3(3) . . ?
C2 C3 C11 123.0(3) . . ?
C4 C3 C11 119.8(3) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 122.6(2) . . ?
N1 C5 C4 122.2(2) . . ?
N1 C5 C6 115.0(2) . . ?
C7 C6 C5 123.0(2) . . ?
N2 C6 C5 115.0(2) . . ?
N2 C6 C7 122.0(2) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 120.9(2) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 116.9(2) . . ?
C7 C8 C12 120.9(3) . . ?
C9 C8 C12 122.2(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 118.5 . . ?
N2 C10 C9 123.0(2) . . ?
N2 C10 H10 118.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13 108.2 . . ?
N5 C13 H13 108.2 . . ?
N5 C13 N3 110.4(2) . . ?
N5 C13 N7 111.3(2) . . ?
N7 C13 H13 108.2 . . ?
N7 C13 N3 110.5(2) . . ?
C15 C14 H14 126.5 . . ?
N3 C14 H14 126.5 . . ?
N3 C14 C15 107.0(3) . . ?
C14 C15 H15 127.1 . . ?
C14 C15 C16 105.8(2) . . ?
C16 C15 H15 127.1 . . ?
C15 C16 H16 124.5 . . ?
N4 C16 C15 111.0(3) . . ?
N4 C16 H16 124.5 . . ?
C18 C17 H17 126.5 . . ?
N5 C17 H17 126.5 . . ?
N5 C17 C18 107.0(3) . . ?
C17 C18 H18 127.2 . . ?
C17 C18 C19 105.5(3) . . ?
C19 C18 H18 127.2 . . ?
C18 C19 H19 124.6 . . ?
N6 C19 C18 110.8(3) . . ?
N6 C19 H19 124.6 . . ?
C21 C20 H20 126.5 . . ?
C21 C20 N7 107.0(2) . . ?
N7 C20 H20 126.5 . . ?
C20 C21 H21 127.2 . . ?
C20 C21 C22 105.6(2) . . ?
C22 C21 H21 127.2 . . ?
C21 C22 H22 124.3 . . ?
N8 C22 C21 111.4(3) . . ?
N8 C22 H22 124.3 . . ?
N9 C23 Ru1 173.3(2) . . ?
C25 C24 C28 107.3(3) . . ?
C25 C24 C29 125.5(4) . . ?
C25 C24 Ru2 71.87(19) . . ?
C28 C24 C29 126.8(4) . . ?
C28 C24 Ru2 70.58(17) . . ?
C29 C24 Ru2 128.9(3) . . ?
C24 C25 C30 126.4(4) . . ?
C24 C25 Ru2 70.79(18) . . ?
C26 C25 C24 109.2(3) . . ?
C26 C25 C30 124.3(4) . . ?
C26 C25 Ru2 72.35(19) . . ?
C30 C25 Ru2 124.6(2) . . ?
C25 C26 C27 107.4(3) . . ?
C25 C26 C31 126.1(4) . . ?
C25 C26 Ru2 70.76(18) . . ?
C27 C26 C31 126.1(3) . . ?
C27 C26 Ru2 69.69(18) . . ?
C31 C26 Ru2 130.3(3) . . ?
C26 C27 C32 126.0(3) . . ?
C26 C27 Ru2 72.83(17) . . ?
C28 C27 C26 108.0(3) . . ?
C28 C27 C32 124.7(3) . . ?
C28 C27 Ru2 70.85(16) . . ?
C32 C27 Ru2 132.1(3) . . ?
C24 C28 C33 126.6(4) . . ?
C24 C28 Ru2 71.59(17) . . ?
C27 C28 C24 108.0(3) . . ?
C27 C28 C33 125.1(3) . . ?
C27 C28 Ru2 71.35(17) . . ?
C33 C28 Ru2 127.7(3) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 110.6 . . ?
P1 C34 H34A 113.2 . . ?
P1 C34 H34B 113.2 . . ?
P2 C34 H34A 113.2 . . ?
P2 C34 H34B 113.2 . . ?
P2 C34 P1 92.30(12) . . ?
C36 C35 P1 118.5(2) . . ?
C40 C35 C36 118.9(2) . . ?
C40 C35 P1 122.5(2) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.1(3) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.5(3) . . ?
C40 C39 H39 119.7 . . ?
C35 C40 C39 120.2(3) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 P1 117.0(3) . . ?
C46 C41 C42 119.5(3) . . ?
C46 C41 P1 123.5(2) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(4) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(4) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 119.6(4) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 P2 117.1(2) . . ?
C52 C47 C48 117.8(3) . . ?
C52 C47 P2 125.1(2) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 120.9(4) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.1(4) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 119.9(3) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.7(4) . . ?
C52 C51 H51 119.7 . . ?
C47 C52 C51 120.6(3) . . ?
C47 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C58 119.6(3) . . ?
C54 C53 P2 119.3(2) . . ?
C58 C53 P2 121.0(3) . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.5(4) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.4(4) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.7(4) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.6(5) . . ?
C58 C57 H57 119.7 . . ?
C53 C58 H58 120.5 . . ?
C57 C58 C53 119.0(4) . . ?
C57 C58 H58 120.5 . . ?
C1 N1 C5 117.1(2) . . ?
C1 N1 Ru1 126.98(18) . . ?
C5 N1 Ru1 115.30(15) . . ?
C6 N2 Ru1 115.19(15) . . ?
C10 N2 C6 117.1(2) . . ?
C10 N2 Ru1 127.53(16) . . ?
C14 N3 C13 128.9(2) . . ?
C14 N3 N4 111.4(2) . . ?
N4 N3 C13 119.62(19) . . ?
C16 N4 N3 104.8(2) . . ?
C16 N4 Ru1 137.91(19) . . ?
N3 N4 Ru1 117.26(15) . . ?
C17 N5 C13 129.3(2) . . ?
C17 N5 N6 111.6(2) . . ?
N6 N5 C13 119.09(19) . . ?
C19 N6 N5 105.1(2) . . ?
C19 N6 Ru1 137.72(19) . . ?
N5 N6 Ru1 117.14(15) . . ?
C20 N7 C13 129.3(2) . . ?
C20 N7 N8 111.4(2) . . ?
N8 N7 C13 118.80(19) . . ?
C22 N8 N7 104.6(2) . . ?
C22 N8 Ru1 137.06(18) . . ?
N7 N8 Ru1 118.29(15) . . ?
C23 N9 Ru2 178.0(2) . . ?
C34 P1 Ru2 95.52(9) . . ?
C35 P1 C34 104.18(12) . . ?
C35 P1 Ru2 123.33(9) . . ?
C41 P1 C34 109.07(13) . . ?
C41 P1 C35 101.54(12) . . ?
C41 P1 Ru2 121.23(10) . . ?
C34 P2 Ru2 95.05(9) . . ?
C47 P2 C34 107.11(13) . . ?
C47 P2 Ru2 123.73(9) . . ?
C53 P2 C34 107.73(13) . . ?
C53 P2 C47 100.67(12) . . ?
C53 P2 Ru2 120.99(10) . . ?
C23 Ru1 N1 96.52(9) . . ?
C23 Ru1 N2 88.31(9) . . ?
C23 Ru1 N4 93.36(9) . . ?
C23 Ru1 N6 174.54(9) . . ?
C23 Ru1 N8 88.49(9) . . ?
N1 Ru1 N4 98.01(8) . . ?
N1 Ru1 N6 88.84(8) . . ?
N2 Ru1 N1 78.63(8) . . ?
N2 Ru1 N4 176.41(8) . . ?
N2 Ru1 N6 93.80(8) . . ?
N2 Ru1 N8 98.85(8) . . ?
N4 Ru1 N6 84.82(8) . . ?
N8 Ru1 N1 174.30(8) . . ?
N8 Ru1 N4 84.38(8) . . ?
N8 Ru1 N6 86.21(8) . . ?
C24 Ru2 C25 37.34(14) . . ?
C24 Ru2 C26 62.47(14) . . ?
C24 Ru2 P1 116.70(11) . . ?
C24 Ru2 P2 171.68(10) . . ?
C25 Ru2 C26 36.89(13) . . ?
C25 Ru2 P1 152.99(11) . . ?
C25 Ru2 P2 135.23(11) . . ?
C26 Ru2 P1 156.43(9) . . ?
C26 Ru2 P2 109.28(10) . . ?
C27 Ru2 C24 63.10(12) . . ?
C27 Ru2 C25 62.34(12) . . ?
C27 Ru2 C26 37.48(13) . . ?
C27 Ru2 P1 119.38(10) . . ?
C27 Ru2 P2 111.37(9) . . ?
C28 Ru2 C24 37.83(12) . . ?
C28 Ru2 C25 62.51(13) . . ?
C28 Ru2 C26 62.67(14) . . ?
C28 Ru2 C27 37.80(13) . . ?
C28 Ru2 P1 101.46(10) . . ?
C28 Ru2 P2 141.04(9) . . ?
N9 Ru2 C24 100.60(10) . . ?
N9 Ru2 C25 92.97(10) . . ?
N9 Ru2 C26 119.09(11) . . ?
N9 Ru2 C27 154.91(11) . . ?
N9 Ru2 C28 136.09(11) . . ?
N9 Ru2 P1 84.48(6) . . ?
N9 Ru2 P2 82.33(6) . . ?
P1 Ru2 P2 71.19(3) . . ?
F1 P3 F3 174.7(3) . . ?
F1 P3 F4 88.3(2) . . ?
F1 P3 F5 87.6(3) . . ?
F1 P3 F6 92.7(2) . . ?
F2 P3 F1 93.2(3) . . ?
F2 P3 F3 91.0(3) . . ?
F2 P3 F4 175.4(3) . . ?
F2 P3 F5 88.6(3) . . ?
F2 P3 F6 96.7(3) . . ?
F3 P3 F4 87.2(2) . . ?
F3 P3 F5 89.4(3) . . ?
F5 P3 F4 87.2(3) . . ?
F6 P3 F3 89.9(2) . . ?
F6 P3 F4 87.5(2) . . ?
F6 P3 F5 174.7(3) . . ?
F7 P4 F8 90.3(2) . . ?
F7 P4 F9 175.7(3) . . ?
F7 P4 F10 89.6(2) . . ?
F7 P4 F12 89.4(2) . . ?
F8 P4 F9 91.2(2) . . ?
F8 P4 F10 178.19(17) . . ?
F8 P4 F12 89.12(16) . . ?
F9 P4 F10 88.8(2) . . ?
F9 P4 F12 86.6(2) . . ?
F11 P4 F7 93.5(3) . . ?
F11 P4 F8 91.1(2) . . ?
F11 P4 F9 90.6(3) . . ?
F11 P4 F10 90.7(2) . . ?
F11 P4 F12 177.2(3) . . ?
F12 P4 F10 89.07(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1.7(5) . . . . ?
C1 C2 C3 C11 177.4(4) . . . . ?
C2 C1 N1 C5 2.0(4) . . . . ?
C2 C1 N1 Ru1 -168.2(2) . . . . ?
C2 C3 C4 C5 1.5(5) . . . . ?
C3 C4 C5 C6 176.0(3) . . . . ?
C3 C4 C5 N1 0.5(4) . . . . ?
C4 C5 C6 C7 13.7(4) . . . . ?
C4 C5 C6 N2 -165.2(2) . . . . ?
C4 C5 N1 C1 -2.2(4) . . . . ?
C4 C5 N1 Ru1 169.1(2) . . . . ?
C5 C6 C7 C8 -176.9(3) . . . . ?
C5 C6 N2 C10 175.4(2) . . . . ?
C5 C6 N2 Ru1 -9.4(3) . . . . ?
C6 C5 N1 C1 -178.0(2) . . . . ?
C6 C5 N1 Ru1 -6.6(3) . . . . ?
C6 C7 C8 C9 0.3(5) . . . . ?
C6 C7 C8 C12 -179.5(3) . . . . ?
C7 C6 N2 C10 -3.5(4) . . . . ?
C7 C6 N2 Ru1 171.7(2) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C8 C9 C10 N2 -1.0(5) . . . . ?
C9 C10 N2 C6 3.1(4) . . . . ?
C9 C10 N2 Ru1 -171.5(2) . . . . ?
C11 C3 C4 C5 -177.7(3) . . . . ?
C12 C8 C9 C10 179.1(3) . . . . ?
C13 N3 N4 C16 176.3(2) . . . . ?
C13 N3 N4 Ru1 -1.8(3) . . . . ?
C13 N5 N6 C19 -179.7(2) . . . . ?
C13 N5 N6 Ru1 -1.7(3) . . . . ?
C13 N7 N8 C22 172.9(2) . . . . ?
C13 N7 N8 Ru1 -6.1(3) . . . . ?
C14 C15 C16 N4 0.5(4) . . . . ?
C14 N3 N4 C16 0.2(3) . . . . ?
C14 N3 N4 Ru1 -177.86(18) . . . . ?
C15 C14 N3 C13 -175.6(3) . . . . ?
C15 C14 N3 N4 0.0(3) . . . . ?
C15 C16 N4 N3 -0.4(3) . . . . ?
C15 C16 N4 Ru1 177.1(2) . . . . ?
C17 C18 C19 N6 -0.3(4) . . . . ?
C17 N5 N6 C19 -0.4(3) . . . . ?
C17 N5 N6 Ru1 177.59(19) . . . . ?
C18 C17 N5 C13 179.4(3) . . . . ?
C18 C17 N5 N6 0.2(4) . . . . ?
C18 C19 N6 N5 0.4(3) . . . . ?
C18 C19 N6 Ru1 -176.9(2) . . . . ?
C20 C21 C22 N8 -1.2(4) . . . . ?
C20 N7 N8 C22 0.3(3) . . . . ?
C20 N7 N8 Ru1 -178.68(18) . . . . ?
C21 C20 N7 C13 -172.7(3) . . . . ?
C21 C20 N7 N8 -1.1(3) . . . . ?
C21 C22 N8 N7 0.6(3) . . . . ?
C21 C22 N8 Ru1 179.3(2) . . . . ?
C24 C25 C26 C27 -1.2(4) . . . . ?
C24 C25 C26 C31 172.1(4) . . . . ?
C24 C25 C26 Ru2 -61.5(2) . . . . ?
C25 C24 C28 C27 0.5(3) . . . . ?
C25 C24 C28 C33 -173.3(3) . . . . ?
C25 C24 C28 Ru2 62.9(2) . . . . ?
C25 C26 C27 C28 1.5(4) . . . . ?
C25 C26 C27 C32 169.0(3) . . . . ?
C25 C26 C27 Ru2 -61.0(2) . . . . ?
C26 C27 C28 C24 -1.2(3) . . . . ?
C26 C27 C28 C33 172.7(3) . . . . ?
C26 C27 C28 Ru2 -63.8(2) . . . . ?
C28 C24 C25 C26 0.4(4) . . . . ?
C28 C24 C25 C30 178.5(3) . . . . ?
C28 C24 C25 Ru2 -62.1(2) . . . . ?
C29 C24 C25 C26 -172.2(3) . . . . ?
C29 C24 C25 C30 5.9(5) . . . . ?
C29 C24 C25 Ru2 125.3(3) . . . . ?
C29 C24 C28 C27 173.0(3) . . . . ?
C29 C24 C28 C33 -0.8(6) . . . . ?
C29 C24 C28 Ru2 -124.6(4) . . . . ?
C30 C25 C26 C27 -179.3(3) . . . . ?
C30 C25 C26 C31 -6.1(6) . . . . ?
C30 C25 C26 Ru2 120.3(3) . . . . ?
C31 C26 C27 C28 -171.8(4) . . . . ?
C31 C26 C27 C32 -4.2(6) . . . . ?
C31 C26 C27 Ru2 125.7(4) . . . . ?
C32 C27 C28 C24 -168.9(3) . . . . ?
C32 C27 C28 C33 5.0(5) . . . . ?
C32 C27 C28 Ru2 128.5(3) . . . . ?
C35 C36 C37 C38 3.0(5) . . . . ?
C36 C35 C40 C39 0.3(4) . . . . ?
C36 C35 P1 C34 -73.1(2) . . . . ?
C36 C35 P1 C41 173.6(2) . . . . ?
C36 C35 P1 Ru2 33.4(3) . . . . ?
C36 C37 C38 C39 -1.2(5) . . . . ?
C37 C38 C39 C40 -1.0(5) . . . . ?
C38 C39 C40 C35 1.5(5) . . . . ?
C40 C35 C36 C37 -2.5(4) . . . . ?
C40 C35 P1 C34 103.1(2) . . . . ?
C40 C35 P1 C41 -10.2(3) . . . . ?
C40 C35 P1 Ru2 -150.33(19) . . . . ?
C41 C42 C43 C44 0.1(6) . . . . ?
C42 C41 C46 C45 0.6(5) . . . . ?
C42 C41 P1 C34 169.0(2) . . . . ?
C42 C41 P1 C35 -81.4(3) . . . . ?
C42 C41 P1 Ru2 59.9(3) . . . . ?
C42 C43 C44 C45 1.0(7) . . . . ?
C43 C44 C45 C46 -1.2(7) . . . . ?
C44 C45 C46 C41 0.4(6) . . . . ?
C46 C41 C42 C43 -0.9(5) . . . . ?
C46 C41 P1 C34 -14.5(3) . . . . ?
C46 C41 P1 C35 95.1(3) . . . . ?
C46 C41 P1 Ru2 -123.6(2) . . . . ?
C47 C48 C49 C50 -0.4(9) . . . . ?
C48 C47 C52 C51 -0.2(6) . . . . ?
C48 C47 P2 C34 170.9(3) . . . . ?
C48 C47 P2 C53 -76.6(3) . . . . ?
C48 C47 P2 Ru2 62.5(3) . . . . ?
C48 C49 C50 C51 -0.4(9) . . . . ?
C49 C50 C51 C52 0.8(9) . . . . ?
C50 C51 C52 C47 -0.5(8) . . . . ?
C52 C47 C48 C49 0.7(7) . . . . ?
C52 C47 P2 C34 -7.4(3) . . . . ?
C52 C47 P2 C53 105.1(3) . . . . ?
C52 C47 P2 Ru2 -115.8(3) . . . . ?
C53 C54 C55 C56 -1.1(5) . . . . ?
C54 C53 C58 C57 -3.1(6) . . . . ?
C54 C53 P2 C34 -134.2(2) . . . . ?
C54 C53 P2 C47 113.8(3) . . . . ?
C54 C53 P2 Ru2 -26.8(3) . . . . ?
C54 C55 C56 C57 -0.9(7) . . . . ?
C55 C56 C57 C58 0.9(8) . . . . ?
C56 C57 C58 C53 1.2(7) . . . . ?
C58 C53 C54 C55 3.1(5) . . . . ?
C58 C53 P2 C34 47.4(3) . . . . ?
C58 C53 P2 C47 -64.6(3) . . . . ?
C58 C53 P2 Ru2 154.8(3) . . . . ?
N1 C1 C2 C3 0.0(5) . . . . ?
N1 C5 C6 C7 -170.5(2) . . . . ?
N1 C5 C6 N2 10.6(3) . . . . ?
N2 C6 C7 C8 1.9(4) . . . . ?
N3 C13 N5 C17 -116.2(3) . . . . ?
N3 C13 N5 N6 62.9(3) . . . . ?
N3 C13 N7 C20 113.9(3) . . . . ?
N3 C13 N7 N8 -57.2(3) . . . . ?
N3 C14 C15 C16 -0.3(3) . . . . ?
N5 C13 N3 C14 113.9(3) . . . . ?
N5 C13 N3 N4 -61.4(3) . . . . ?
N5 C13 N7 C20 -123.2(3) . . . . ?
N5 C13 N7 N8 65.8(3) . . . . ?
N5 C17 C18 C19 0.1(4) . . . . ?
N7 C13 N3 C14 -122.6(3) . . . . ?
N7 C13 N3 N4 62.1(3) . . . . ?
N7 C13 N5 C17 120.7(3) . . . . ?
N7 C13 N5 N6 -60.2(3) . . . . ?
N7 C20 C21 C22 1.3(3) . . . . ?
P1 C34 P2 C47 -107.77(13) . . . . ?
P1 C34 P2 C53 144.66(12) . . . . ?
P1 C34 P2 Ru2 19.85(10) . . . . ?
P1 C35 C36 C37 173.8(2) . . . . ?
P1 C35 C40 C39 -175.9(2) . . . . ?
P1 C41 C42 C43 175.8(3) . . . . ?
P1 C41 C46 C45 -175.8(3) . . . . ?
P2 C34 P1 C35 106.37(13) . . . . ?
P2 C34 P1 C41 -145.83(12) . . . . ?
P2 C34 P1 Ru2 -20.05(10) . . . . ?
P2 C47 C48 C49 -177.7(4) . . . . ?
P2 C47 C52 C51 178.0(3) . . . . ?
P2 C53 C54 C55 -175.3(3) . . . . ?
P2 C53 C58 C57 175.3(3) . . . . ?
Ru2 C24 C25 C26 62.5(2) . . . . ?
Ru2 C24 C25 C30 -119.4(3) . . . . ?
Ru2 C24 C28 C27 -62.4(2) . . . . ?
Ru2 C24 C28 C33 123.8(4) . . . . ?
Ru2 C25 C26 C27 60.4(2) . . . . ?
Ru2 C25 C26 C31 -126.4(4) . . . . ?
Ru2 C26 C27 C28 62.5(2) . . . . ?
Ru2 C26 C27 C32 -130.0(3) . . . . ?
Ru2 C27 C28 C24 62.6(2) . . . . ?
Ru2 C27 C28 C33 -123.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1894309'
loop_
_audit_author_name
_audit_author_address
'Lintao Zhang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;

_audit_creation_date             2019-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H55 N9 P2 Ru2, C H2 Cl2, 2(F6 P), O'
_chemical_formula_sum            'C57 H57 Cl2 F12 N9 O P4 Ru2'
_chemical_formula_weight         1509.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 '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 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2590 0.8360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/c
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.517(2)
_cell_length_b                   19.619(4)
_cell_length_c                   27.456(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.215(6)
_cell_angle_gamma                90
_cell_volume                     6741(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17654
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0681
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9021
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            91883
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.079
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12675
_reflns_number_total             15393
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.664
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         15393
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.122
_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)+(0.1119P)²+0.1970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2049
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P4-F9 = P4-F10 = P4-F11 = P4-F7 = P4-F12 = P4-F8
 1.58 with sigma of 0.01
 F10-F9
 2.23 with sigma of 0.01
 F10-F7
 2.23 with sigma of 0.01
 F7-F8
 2.23 with sigma of 0.01
 F9-F8
 2.23 with sigma of 0.01
 F9-F12
 2.23 with sigma of 0.01
 F12-F8
 2.23 with sigma of 0.01
 F12-F7
 2.23 with sigma of 0.01
 F12-F10
 2.23 with sigma of 0.01
 F9-F11
 2.23 with sigma of 0.01
 F11-F10
 2.23 with sigma of 0.01
 F11-F7
 2.23 with sigma of 0.01
 F11-F8
 2.23 with sigma of 0.01
 F11-F12
 3.16 with sigma of 0.01
 F8-F10
 3.16 with sigma of 0.01
 F9-F7
 3.16 with sigma of 0.01
 Cl1-C57
 1.78 with sigma of 0.01
 Cl1-C57 = Cl2-C57
 1.78 with sigma of 0.01
 Cl2-Cl1
 2.9 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(P4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O1(0.5) O2(0.5)
5.a Ternary CH refined with riding coordinates:
 C11(H11)
5.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C57(H57A,H57B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
5.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1229(3) -0.2487(2) -0.30471(19) 0.0562(10) Uani 1 1 d . . . . .
H1 H -0.059584 -0.235664 -0.277792 0.067 Uiso 1 1 calc R . . . .
C2 C -0.1179(4) -0.2756(3) -0.3499(2) 0.0741(15) Uani 1 1 d . . . . .
H2 H -0.052201 -0.280031 -0.353248 0.089 Uiso 1 1 calc R . . . .
C3 C -0.2090(5) -0.2959(4) -0.3900(3) 0.0879(19) Uani 1 1 d . . . . .
H3 H -0.206693 -0.313170 -0.421065 0.105 Uiso 1 1 calc R . . . .
C4 C -0.3062(4) -0.2901(3) -0.3831(2) 0.0751(14) Uani 1 1 d . . . . .
H4 H -0.369598 -0.304667 -0.409240 0.090 Uiso 1 1 calc R . . . .
C5 C -0.3064(3) -0.2625(2) -0.33701(18) 0.0537(10) Uani 1 1 d . . . . .
C6 C -0.4042(3) -0.2555(2) -0.32510(19) 0.0534(10) Uani 1 1 d . . . . .
C7 C -0.5014(4) -0.2863(3) -0.3544(2) 0.0729(14) Uani 1 1 d . . . . .
H7 H -0.508844 -0.310707 -0.384690 0.087 Uiso 1 1 calc R . . . .
C8 C -0.5865(4) -0.2808(3) -0.3387(3) 0.0799(16) Uani 1 1 d . . . . .
H8 H -0.651436 -0.301644 -0.357786 0.096 Uiso 1 1 calc R . . . .
C9 C -0.5733(4) -0.2437(3) -0.2943(3) 0.0765(16) Uani 1 1 d . . . . .
H9 H -0.630006 -0.238096 -0.283303 0.092 Uiso 1 1 calc R . . . .
C10 C -0.4756(4) -0.2150(3) -0.2663(2) 0.0646(12) Uani 1 1 d . . . . .
H10 H -0.467182 -0.190938 -0.235791 0.078 Uiso 1 1 calc R . . . .
C11 C -0.1183(3) -0.2104(2) -0.11600(17) 0.0501(9) Uani 1 1 d . . . . .
H11 H -0.080525 -0.216403 -0.077999 0.060 Uiso 1 1 calc R . . . .
C12 C -0.1584(4) -0.3362(2) -0.1146(2) 0.0641(12) Uani 1 1 d . . . . .
H12 H -0.124882 -0.344730 -0.078725 0.077 Uiso 1 1 calc R . . . .
C13 C -0.2109(5) -0.3824(2) -0.1521(2) 0.0693(13) Uani 1 1 d . . . . .
H13 H -0.220712 -0.428481 -0.147466 0.083 Uiso 1 1 calc R . . . .
C14 C -0.2475(4) -0.3454(2) -0.19950(19) 0.0574(10) Uani 1 1 d . . . . .
H14 H -0.287101 -0.364045 -0.232262 0.069 Uiso 1 1 calc R . . . .
C15 C -0.2319(4) -0.1262(3) -0.0888(2) 0.0653(12) Uani 1 1 d . . . . .
H15 H -0.200586 -0.129920 -0.052357 0.078 Uiso 1 1 calc R . . . .
C16 C -0.3146(5) -0.0858(3) -0.1165(3) 0.0756(15) Uani 1 1 d . . . . .
H16 H -0.351631 -0.056298 -0.102979 0.091 Uiso 1 1 calc R . . . .
C17 C -0.3337(4) -0.0966(2) -0.1695(2) 0.0646(12) Uani 1 1 d . . . . .
H17 H -0.386164 -0.074391 -0.197213 0.078 Uiso 1 1 calc R . . . .
C18 C 0.0602(3) -0.1665(2) -0.11152(19) 0.0581(10) Uani 1 1 d . . . . .
H18 H 0.100563 -0.171926 -0.075836 0.070 Uiso 1 1 calc R . . . .
C19 C 0.0931(4) -0.1374(3) -0.1478(2) 0.0672(12) Uani 1 1 d . . . . .
H19 H 0.160072 -0.119145 -0.142047 0.081 Uiso 1 1 calc R . . . .
C20 C 0.0058(4) -0.1405(2) -0.19526(19) 0.0582(10) Uani 1 1 d . . . . .
H20 H 0.005900 -0.124028 -0.227009 0.070 Uiso 1 1 calc R . . . .
C21 C -0.2455(3) -0.1026(2) -0.27423(15) 0.0457(8) Uani 1 1 d . . . . .
C22 C -0.1136(4) 0.0932(2) -0.3519(2) 0.0620(11) Uani 1 1 d . . . . .
C23 C -0.2147(4) 0.0990(2) -0.3967(2) 0.0631(12) Uani 1 1 d . . . . .
C24 C -0.2435(5) 0.0302(3) -0.4172(2) 0.0750(15) Uani 1 1 d . . . . .
C25 C -0.1653(5) -0.0149(3) -0.3847(2) 0.0720(14) Uani 1 1 d . . . . .
C26 C -0.0841(4) 0.0228(3) -0.3439(2) 0.0679(13) Uani 1 1 d . . . . .
C27 C -0.0455(5) 0.1527(3) -0.3222(3) 0.0838(17) Uani 1 1 d . . . . .
H27A H 0.005085 0.164370 -0.337688 0.126 Uiso 1 1 calc GR . . . .
H27B H -0.007980 0.140111 -0.286044 0.126 Uiso 1 1 calc GR . . . .
H27C H -0.090551 0.191225 -0.323993 0.126 Uiso 1 1 calc GR . . . .
C28 C -0.2644(6) 0.1641(3) -0.4227(3) 0.0892(18) Uani 1 1 d . . . . .
H28A H -0.230291 0.201828 -0.400444 0.134 Uiso 1 1 calc GR . . . .
H28B H -0.339159 0.163936 -0.428770 0.134 Uiso 1 1 calc GR . . . .
H28C H -0.255768 0.168420 -0.455737 0.134 Uiso 1 1 calc GR . . . .
C29 C -0.3353(7) 0.0141(4) -0.4669(2) 0.115(3) Uani 1 1 d . . . . .
H29A H -0.388074 0.049496 -0.474177 0.172 Uiso 1 1 calc GR . . . .
H29B H -0.366370 -0.028594 -0.463166 0.172 Uiso 1 1 calc GR . . . .
H29C H -0.310746 0.011136 -0.495374 0.172 Uiso 1 1 calc GR . . . .
C30 C -0.1642(8) -0.0909(3) -0.3931(3) 0.111(3) Uani 1 1 d . . . . .
H30A H -0.234777 -0.108869 -0.401516 0.166 Uiso 1 1 calc GR . . . .
H30B H -0.115916 -0.112076 -0.361500 0.166 Uiso 1 1 calc GR . . . .
H30C H -0.141088 -0.100051 -0.421455 0.166 Uiso 1 1 calc GR . . . .
C31 C 0.0203(5) -0.0064(4) -0.3068(3) 0.096(2) Uani 1 1 d . . . . .
H31A H 0.071376 -0.006080 -0.323370 0.144 Uiso 1 1 calc GR . . . .
H31B H 0.009383 -0.052425 -0.297962 0.144 Uiso 1 1 calc GR . . . .
H31C H 0.046765 0.020612 -0.275316 0.144 Uiso 1 1 calc GR . . . .
C32 C -0.3691(4) 0.0716(3) -0.26512(19) 0.0597(11) Uani 1 1 d . . . . .
H32A H -0.406796 0.110055 -0.258117 0.072 Uiso 1 1 calc R . . . .
H32B H -0.373396 0.032290 -0.244583 0.072 Uiso 1 1 calc R . . . .
C33 C -0.1421(4) 0.0632(2) -0.19279(19) 0.0643(12) Uani 1 1 d . . . . .
C34 C -0.1777(6) 0.0550(4) -0.1523(2) 0.097(2) Uani 1 1 d . . . . .
H34 H -0.248608 0.063174 -0.157237 0.117 Uiso 1 1 calc R . . . .
C35 C -0.1022(8) 0.0337(5) -0.1028(3) 0.126(3) Uani 1 1 d . . . . .
H35 H -0.124983 0.024667 -0.075464 0.151 Uiso 1 1 calc R . . . .
C36 C 0.0004(10) 0.0263(4) -0.0948(3) 0.131(4) Uani 1 1 d . . . . .
H36 H 0.048750 0.015207 -0.061341 0.157 Uiso 1 1 calc R . . . .
C37 C 0.0370(8) 0.0348(4) -0.1348(3) 0.129(4) Uani 1 1 d . . . . .
H37 H 0.108746 0.028523 -0.128988 0.155 Uiso 1 1 calc R . . . .
C38 C -0.0361(5) 0.0529(3) -0.1839(3) 0.091(2) Uani 1 1 d . . . . .
H38 H -0.013005 0.058272 -0.211555 0.110 Uiso 1 1 calc R . . . .
C39 C -0.2203(3) 0.1852(2) -0.25207(17) 0.0493(9) Uani 1 1 d . . . . .
C40 C -0.1672(3) 0.2191(2) -0.20440(18) 0.0533(9) Uani 1 1 d . . . . .
H40 H -0.134816 0.194121 -0.173649 0.064 Uiso 1 1 calc R . . . .
C41 C -0.1625(4) 0.2893(2) -0.2028(2) 0.0638(12) Uani 1 1 d . . . . .
H41 H -0.125312 0.310865 -0.170959 0.077 Uiso 1 1 calc R . . . .
C42 C -0.2108(4) 0.3275(3) -0.2464(2) 0.0681(13) Uani 1 1 d . . . . .
H42 H -0.207469 0.374803 -0.244113 0.082 Uiso 1 1 calc R . . . .
C43 C -0.2659(4) 0.2958(2) -0.2950(2) 0.0641(12) Uani 1 1 d . . . . .
H43 H -0.300208 0.321583 -0.325187 0.077 Uiso 1 1 calc R . . . .
C44 C -0.2677(4) 0.2248(2) -0.29701(19) 0.0588(11) Uani 1 1 d . . . . .
H44 H -0.301622 0.203268 -0.329240 0.071 Uiso 1 1 calc R . . . .
C45 C -0.5001(4) 0.1204(2) -0.3734(2) 0.0601(11) Uani 1 1 d . . . . .
C46 C -0.5491(6) 0.1151(3) -0.4260(3) 0.107(3) Uani 1 1 d . . . . .
H46 H -0.536438 0.076582 -0.442497 0.129 Uiso 1 1 calc R . . . .
C47 C -0.6169(7) 0.1642(4) -0.4562(3) 0.129(4) Uani 1 1 d . . . . .
H47 H -0.650377 0.157445 -0.492291 0.155 Uiso 1 1 calc R . . . .
C48 C -0.6356(6) 0.2213(3) -0.4349(3) 0.097(2) Uani 1 1 d . . . . .
H48 H -0.681220 0.254447 -0.455760 0.116 Uiso 1 1 calc R . . . .
C49 C -0.5864(6) 0.2300(4) -0.3818(3) 0.098(2) Uani 1 1 d . . . . .
H49 H -0.597653 0.270072 -0.366557 0.118 Uiso 1 1 calc R . . . .
C50 C -0.5200(5) 0.1803(3) -0.3502(2) 0.0732(14) Uani 1 1 d . . . . .
H50 H -0.488681 0.186482 -0.314006 0.088 Uiso 1 1 calc R . . . .
C51 C -0.5048(4) -0.0182(2) -0.3506(2) 0.0692(14) Uani 1 1 d . . . . .
C52 C -0.5840(5) -0.0194(3) -0.3299(4) 0.096(2) Uani 1 1 d . . . . .
H52 H -0.585310 0.012547 -0.305080 0.115 Uiso 1 1 calc R . . . .
C53 C -0.6630(5) -0.0713(5) -0.3481(5) 0.153(5) Uani 1 1 d . . . . .
H53 H -0.716697 -0.073230 -0.334707 0.184 Uiso 1 1 calc R . . . .
C54 C -0.6623(7) -0.1182(4) -0.3844(5) 0.137(4) Uani 1 1 d . . . . .
H54 H -0.716025 -0.150870 -0.396321 0.164 Uiso 1 1 calc R . . . .
C55 C -0.5865(8) -0.1171(3) -0.4022(3) 0.113(3) Uani 1 1 d . . . . .
H55 H -0.586426 -0.150231 -0.426390 0.135 Uiso 1 1 calc R . . . .
C56 C -0.5025(6) -0.0675(3) -0.3867(2) 0.0853(18) Uani 1 1 d . . . . .
H56 H -0.448890 -0.068090 -0.400215 0.102 Uiso 1 1 calc R . . . .
N1 N -0.2164(3) -0.24024(16) -0.29768(14) 0.0464(7) Uani 1 1 d . . . . .
N2 N -0.3910(3) -0.22027(17) -0.28097(15) 0.0497(8) Uani 1 1 d . . . . .
N3 N -0.1634(3) -0.27560(16) -0.13857(14) 0.0484(7) Uani 1 1 d . . . . .
N4 N -0.2183(3) -0.28054(16) -0.19141(13) 0.0464(7) Uani 1 1 d . . . . .
N5 N -0.2031(3) -0.16082(18) -0.12463(14) 0.0533(8) Uani 1 1 d . . . . .
N6 N -0.2666(3) -0.14319(18) -0.17501(15) 0.0519(8) Uani 1 1 d . . . . .
N7 N -0.0437(3) -0.18620(17) -0.13756(14) 0.0479(7) Uani 1 1 d . . . . .
N8 N -0.0781(3) -0.17015(17) -0.18962(13) 0.0460(7) Uani 1 1 d . . . . .
N9 N -0.2433(3) -0.05147(16) -0.29505(14) 0.0467(7) Uani 1 1 d . . . . .
P1 P -0.23073(9) 0.09233(5) -0.25799(4) 0.0490(2) Uani 1 1 d . . . . .
P2 P -0.41002(9) 0.05272(5) -0.33631(5) 0.0519(3) Uani 1 1 d . . . . .
Ru1 Ru -0.23708(2) -0.19026(2) -0.23635(2) 0.04140(11) Uani 1 1 d . . . . .
Ru2 Ru -0.23763(3) 0.03792(2) -0.33351(2) 0.04519(11) Uani 1 1 d . . . . .
C57 C 0.393(5) -0.0917(11) -0.009(4) 0.99(7) Uani 1 1 d D U . . .
H57A H 0.381308 -0.062222 -0.039041 1.193 Uiso 1 1 calc R . . . .
H57B H 0.456776 -0.076509 0.019537 1.193 Uiso 1 1 calc R . . . .
Cl1 Cl 0.4101(7) -0.1772(4) -0.0259(3) 0.368(4) Uani 1 1 d D U . . .
Cl2 Cl 0.2814(6) -0.0853(7) 0.0105(4) 0.560(10) Uani 1 1 d D . . . .
F1 F -0.0603(5) 0.2815(3) 0.0116(2) 0.148(2) Uani 1 1 d . . . . .
F2 F -0.1609(4) 0.2293(4) -0.0669(2) 0.183(3) Uani 1 1 d . . . . .
F3 F -0.0127(5) 0.2015(3) -0.07748(18) 0.1398(19) Uani 1 1 d . . . . .
F4 F 0.0832(4) 0.2550(4) -0.00207(19) 0.148(2) Uani 1 1 d . . . . .
F5 F -0.0314(4) 0.1753(2) -0.00293(16) 0.1196(15) Uani 1 1 d . . . . .
F6 F -0.0473(6) 0.3114(3) -0.0665(2) 0.181(3) Uani 1 1 d . . . . .
P3 P -0.04005(14) 0.24381(10) -0.03562(6) 0.0858(5) Uani 1 1 d . . . . .
F7 F -0.6788(6) 0.0772(2) -0.1724(3) 0.215(4) Uani 1 1 d D . . . .
F8 F -0.7070(5) -0.0331(3) -0.1582(3) 0.200(3) Uani 1 1 d D . . . .
F9 F -0.5725(4) -0.0616(2) -0.1800(3) 0.207(4) Uani 1 1 d D . . . .
F10 F -0.5430(6) 0.0462(4) -0.1939(4) 0.294(6) Uani 1 1 d D . . . .
F11 F -0.7021(5) -0.0009(3) -0.2343(2) 0.189(3) Uani 1 1 d D . . . .
F12 F -0.5434(6) 0.0171(4) -0.1165(2) 0.245(5) Uani 1 1 d D . . . .
P4 P -0.62525(17) 0.00815(9) -0.17287(9) 0.1037(6) Uani 1 1 d D U . . .
O1 O 0.1253(10) 0.0166(6) -0.4710(4) 0.134(5) Uani 0.5 1 d . U P . .
O2 O -0.3961(8) -0.1027(4) -0.0028(2) 0.091(3) Uani 0.5 1 d . . P . .


_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
C1 C2 1.374(7) . ?
C1 N1 1.359(5) . ?
C2 C3 1.364(8) . ?
C3 C4 1.401(8) . ?
C4 C5 1.378(7) . ?
C5 C6 1.483(6) . ?
C5 N1 1.358(5) . ?
C6 C7 1.393(7) . ?
C6 N2 1.347(6) . ?
C7 C8 1.377(8) . ?
C8 C9 1.372(9) . ?
C9 C10 1.373(7) . ?
C10 N2 1.353(6) . ?
C11 N3 1.451(5) . ?
C11 N5 1.453(5) . ?
C11 N7 1.430(5) . ?
C12 C13 1.353(7) . ?
C12 N3 1.348(5) . ?
C13 C14 1.407(7) . ?
C14 N4 1.326(5) . ?
C15 C16 1.347(8) . ?
C15 N5 1.368(6) . ?
C16 C17 1.392(8) . ?
C17 N6 1.336(6) . ?
C18 C19 1.361(7) . ?
C18 N7 1.369(5) . ?
C19 C20 1.389(7) . ?
C20 N8 1.335(5) . ?
C21 N9 1.160(5) . ?
C21 Ru1 1.991(4) . ?
C22 C23 1.456(7) . ?
C22 C26 1.431(7) . ?
C22 C27 1.520(7) . ?
C22 Ru2 2.209(5) . ?
C23 C24 1.457(7) . ?
C23 C28 1.495(7) . ?
C23 Ru2 2.225(4) . ?
C24 C25 1.408(8) . ?
C24 C29 1.490(9) . ?
C24 Ru2 2.274(5) . ?
C25 C26 1.441(8) . ?
C25 C30 1.509(7) . ?
C25 Ru2 2.246(5) . ?
C26 C31 1.508(8) . ?
C26 Ru2 2.219(5) . ?
C32 P1 1.850(5) . ?
C32 P2 1.856(5) . ?
C33 C34 1.377(9) . ?
C33 C38 1.374(9) . ?
C33 P1 1.829(5) . ?
C34 C35 1.420(10) . ?
C35 C36 1.328(14) . ?
C36 C37 1.373(15) . ?
C37 C38 1.384(9) . ?
C39 C40 1.400(6) . ?
C39 C44 1.393(6) . ?
C39 P1 1.830(4) . ?
C40 C41 1.378(6) . ?
C41 C42 1.353(8) . ?
C42 C43 1.405(8) . ?
C43 C44 1.395(6) . ?
C45 C46 1.346(8) . ?
C45 C50 1.409(7) . ?
C45 P2 1.829(5) . ?
C46 C47 1.371(8) . ?
C47 C48 1.331(10) . ?
C48 C49 1.365(10) . ?
C49 C50 1.385(8) . ?
C51 C52 1.389(9) . ?
C51 C56 1.394(9) . ?
C51 P2 1.831(5) . ?
C52 C53 1.423(10) . ?
C53 C54 1.359(16) . ?
C54 C55 1.292(14) . ?
C55 C56 1.432(9) . ?
N1 Ru1 2.057(3) . ?
N2 Ru1 2.061(3) . ?
N3 N4 1.360(5) . ?
N4 Ru1 2.118(3) . ?
N5 N6 1.368(5) . ?
N6 Ru1 2.087(4) . ?
N7 N8 1.362(5) . ?
N8 Ru1 2.082(3) . ?
N9 Ru2 2.064(3) . ?
P1 Ru2 2.3024(12) . ?
P2 Ru2 2.3205(13) . ?
C57 Cl1 1.780(7) . ?
C57 Cl2 1.781(10) . ?
F1 P3 1.602(5) . ?
F2 P3 1.557(5) . ?
F3 P3 1.571(5) . ?
F4 P3 1.585(5) . ?
F5 P3 1.595(5) . ?
F6 P3 1.556(6) . ?
F7 P4 1.537(4) . ?
F8 P4 1.542(5) . ?
F9 P4 1.589(4) . ?
F10 P4 1.616(5) . ?
F11 P4 1.623(5) . ?
F12 P4 1.536(5) . ?

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 C1 C2 122.8(4) . . ?
C3 C2 C1 120.2(5) . . ?
C2 C3 C4 118.4(5) . . ?
C5 C4 C3 118.9(5) . . ?
C4 C5 C6 123.4(4) . . ?
N1 C5 C4 123.0(4) . . ?
N1 C5 C6 113.6(4) . . ?
C7 C6 C5 123.8(5) . . ?
N2 C6 C5 114.8(4) . . ?
N2 C6 C7 121.2(5) . . ?
C8 C7 C6 120.0(6) . . ?
C9 C8 C7 118.5(5) . . ?
C8 C9 C10 119.3(5) . . ?
N2 C10 C9 123.0(6) . . ?
N3 C11 N5 110.0(4) . . ?
N7 C11 N3 111.4(3) . . ?
N7 C11 N5 110.2(3) . . ?
N3 C12 C13 107.7(4) . . ?
C12 C13 C14 105.0(4) . . ?
N4 C14 C13 111.2(4) . . ?
C16 C15 N5 106.6(5) . . ?
C15 C16 C17 106.7(4) . . ?
N6 C17 C16 110.9(5) . . ?
C19 C18 N7 106.9(4) . . ?
C18 C19 C20 105.8(4) . . ?
N8 C20 C19 111.6(4) . . ?
N9 C21 Ru1 175.6(4) . . ?
C23 C22 C27 125.3(5) . . ?
C23 C22 Ru2 71.4(3) . . ?
C26 C22 C23 108.9(5) . . ?
C26 C22 C27 125.6(5) . . ?
C26 C22 Ru2 71.5(3) . . ?
C27 C22 Ru2 127.7(4) . . ?
C22 C23 C24 106.4(4) . . ?
C22 C23 C28 125.4(5) . . ?
C22 C23 Ru2 70.2(3) . . ?
C24 C23 C28 126.9(5) . . ?
C24 C23 Ru2 73.0(3) . . ?
C28 C23 Ru2 131.5(4) . . ?
C23 C24 C29 124.0(6) . . ?
C23 C24 Ru2 69.3(3) . . ?
C25 C24 C23 108.0(5) . . ?
C25 C24 C29 127.8(6) . . ?
C25 C24 Ru2 70.8(3) . . ?
C29 C24 Ru2 129.6(5) . . ?
C24 C25 C26 109.8(5) . . ?
C24 C25 C30 125.0(6) . . ?
C24 C25 Ru2 73.0(3) . . ?
C26 C25 C30 125.2(6) . . ?
C26 C25 Ru2 70.2(3) . . ?
C30 C25 Ru2 125.6(4) . . ?
C22 C26 C25 106.8(5) . . ?
C22 C26 C31 127.3(6) . . ?
C22 C26 Ru2 70.8(3) . . ?
C25 C26 C31 125.1(5) . . ?
C25 C26 Ru2 72.2(3) . . ?
C31 C26 Ru2 130.2(4) . . ?
P1 C32 P2 92.4(2) . . ?
C34 C33 P1 121.8(5) . . ?
C38 C33 C34 119.9(6) . . ?
C38 C33 P1 118.2(5) . . ?
C33 C34 C35 117.6(8) . . ?
C36 C35 C34 121.2(9) . . ?
C35 C36 C37 121.6(8) . . ?
C36 C37 C38 118.0(9) . . ?
C33 C38 C37 121.6(8) . . ?
C40 C39 P1 123.5(3) . . ?
C44 C39 C40 117.7(4) . . ?
C44 C39 P1 118.9(3) . . ?
C41 C40 C39 120.4(4) . . ?
C42 C41 C40 121.7(5) . . ?
C41 C42 C43 120.1(5) . . ?
C44 C43 C42 118.3(5) . . ?
C39 C44 C43 121.9(5) . . ?
C46 C45 C50 116.6(5) . . ?
C46 C45 P2 119.6(4) . . ?
C50 C45 P2 123.7(4) . . ?
C45 C46 C47 122.7(6) . . ?
C48 C47 C46 121.3(7) . . ?
C47 C48 C49 118.5(6) . . ?
C48 C49 C50 121.2(6) . . ?
C49 C50 C45 119.6(6) . . ?
C52 C51 C56 120.6(5) . . ?
C52 C51 P2 120.6(5) . . ?
C56 C51 P2 118.5(5) . . ?
C51 C52 C53 117.4(8) . . ?
C54 C53 C52 122.0(10) . . ?
C55 C54 C53 119.5(7) . . ?
C54 C55 C56 123.6(8) . . ?
C51 C56 C55 117.0(7) . . ?
C1 N1 Ru1 126.6(3) . . ?
C5 N1 C1 116.8(4) . . ?
C5 N1 Ru1 116.4(3) . . ?
C6 N2 C10 117.9(4) . . ?
C6 N2 Ru1 116.2(3) . . ?
C10 N2 Ru1 125.3(3) . . ?
C12 N3 C11 129.3(4) . . ?
C12 N3 N4 111.4(4) . . ?
N4 N3 C11 119.3(3) . . ?
C14 N4 N3 104.8(3) . . ?
C14 N4 Ru1 137.9(3) . . ?
N3 N4 Ru1 117.3(2) . . ?
C15 N5 C11 129.6(4) . . ?
C15 N5 N6 111.2(4) . . ?
N6 N5 C11 119.3(3) . . ?
C17 N6 N5 104.5(4) . . ?
C17 N6 Ru1 137.7(3) . . ?
N5 N6 Ru1 117.7(3) . . ?
C18 N7 C11 128.5(4) . . ?
N8 N7 C11 119.8(3) . . ?
N8 N7 C18 111.0(4) . . ?
C20 N8 N7 104.8(3) . . ?
C20 N8 Ru1 137.3(3) . . ?
N7 N8 Ru1 117.8(3) . . ?
C21 N9 Ru2 178.3(4) . . ?
C32 P1 Ru2 96.17(16) . . ?
C33 P1 C32 107.2(2) . . ?
C33 P1 C39 103.0(2) . . ?
C33 P1 Ru2 121.67(17) . . ?
C39 P1 C32 105.6(2) . . ?
C39 P1 Ru2 121.14(15) . . ?
C32 P2 Ru2 95.40(15) . . ?
C45 P2 C32 108.2(2) . . ?
C45 P2 C51 99.7(2) . . ?
C45 P2 Ru2 123.95(17) . . ?
C51 P2 C32 106.4(3) . . ?
C51 P2 Ru2 121.64(19) . . ?
C21 Ru1 N1 89.02(15) . . ?
C21 Ru1 N2 95.20(14) . . ?
C21 Ru1 N4 175.77(14) . . ?
C21 Ru1 N6 92.78(15) . . ?
C21 Ru1 N8 90.01(14) . . ?
N1 Ru1 N2 78.27(14) . . ?
N1 Ru1 N4 93.14(13) . . ?
N1 Ru1 N6 176.43(13) . . ?
N1 Ru1 N8 99.58(13) . . ?
N2 Ru1 N4 88.81(13) . . ?
N2 Ru1 N6 98.49(14) . . ?
N2 Ru1 N8 174.31(13) . . ?
N6 Ru1 N4 85.26(13) . . ?
N8 Ru1 N4 86.04(13) . . ?
N8 Ru1 N6 83.50(14) . . ?
C22 Ru2 C23 38.34(19) . . ?
C22 Ru2 C24 62.7(2) . . ?
C22 Ru2 C25 62.3(2) . . ?
C22 Ru2 C26 37.71(18) . . ?
C22 Ru2 P1 101.69(14) . . ?
C22 Ru2 P2 140.38(13) . . ?
C23 Ru2 C24 37.77(19) . . ?
C23 Ru2 C25 62.48(19) . . ?
C23 Ru2 P1 118.86(14) . . ?
C23 Ru2 P2 109.96(14) . . ?
C24 Ru2 P1 156.18(14) . . ?
C24 Ru2 P2 108.89(18) . . ?
C25 Ru2 C24 36.3(2) . . ?
C25 Ru2 P1 153.97(17) . . ?
C25 Ru2 P2 134.92(17) . . ?
C26 Ru2 C23 63.81(19) . . ?
C26 Ru2 C24 62.5(2) . . ?
C26 Ru2 C25 37.6(2) . . ?
C26 Ru2 P1 117.17(17) . . ?
C26 Ru2 P2 171.38(16) . . ?
N9 Ru2 C22 135.44(16) . . ?
N9 Ru2 C23 154.15(17) . . ?
N9 Ru2 C24 117.83(17) . . ?
N9 Ru2 C25 92.16(17) . . ?
N9 Ru2 C26 99.78(16) . . ?
N9 Ru2 P1 85.98(10) . . ?
N9 Ru2 P2 83.79(10) . . ?
P1 Ru2 P2 70.73(4) . . ?
Cl1 C57 Cl2 110.8(8) . . ?
F2 P3 F1 93.8(4) . . ?
F2 P3 F3 89.3(4) . . ?
F2 P3 F4 177.0(4) . . ?
F2 P3 F5 89.7(4) . . ?
F3 P3 F1 174.0(3) . . ?
F3 P3 F4 90.6(3) . . ?
F3 P3 F5 88.8(3) . . ?
F4 P3 F1 86.0(3) . . ?
F4 P3 F5 87.3(3) . . ?
F5 P3 F1 86.1(3) . . ?
F6 P3 F1 93.0(4) . . ?
F6 P3 F2 91.1(4) . . ?
F6 P3 F3 92.0(4) . . ?
F6 P3 F4 92.0(4) . . ?
F6 P3 F5 178.9(3) . . ?
F7 P4 F8 94.3(4) . . ?
F7 P4 F9 173.6(4) . . ?
F7 P4 F10 89.1(4) . . ?
F7 P4 F11 89.2(3) . . ?
F8 P4 F9 88.8(3) . . ?
F8 P4 F10 173.8(4) . . ?
F8 P4 F11 88.5(3) . . ?
F9 P4 F10 87.3(4) . . ?
F9 P4 F11 85.3(3) . . ?
F10 P4 F11 86.3(4) . . ?
F12 P4 F7 93.0(4) . . ?
F12 P4 F8 96.4(4) . . ?
F12 P4 F9 92.1(4) . . ?
F12 P4 F10 88.6(4) . . ?
F12 P4 F11 174.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
