# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1050758'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;
_chemical_name_systematic        '[Ru(terpy)(L3)(CH3CN)](PF6)2'
_chemical_name_common            '[Ru(terpy)(L3)(CH3CN)](PF6)2'
_chemical_formula_moiety         'C56 H68 N6 O2 Ru 2+, (F6 P 2-) '
_chemical_formula_sum            'C56 H68 F12 N6 O2 P2 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         1248.18
_chemical_absolute_configuration rmad

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.613(4)
_cell_length_b                   12.785(5)
_cell_length_c                   23.303(9)
_cell_angle_alpha                102.430(5)
_cell_angle_beta                 97.226(5)
_cell_angle_gamma                106.143(5)
_cell_volume                     2907.4(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6903
_cell_measurement_theta_min      2.3764
_cell_measurement_theta_max      23.7239
_cell_measurement_temperature    100.0(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'translucent light red-orange'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288

_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs Version 2008/1'
_exptl_absorpt_correction_T_min  0.5761
_exptl_absorpt_correction_T_max  0.7450

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.0(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'BrukerTourbo X-ray Source'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 8.333

_diffrn_reflns_number            25481
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         24.19
_diffrn_reflns_theta_full        24.19
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_special_details          SQUEEZE

_reflns_number_total             18167
_reflns_number_gt                12965
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1555
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.989
_refine_ls_number_reflns         18167
_refine_ls_number_parameters     1419
_refine_ls_number_restraints     72
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0784P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.706
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 4080 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)

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

_computing_data_collection       'Bruker SMART APEXII ULTRA'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT V7.56A (Bruker AXS)'
_computing_structure_solution    'SHELXS (Bruker AXS 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHELL V6.3.1 (Bruker AXS, 2013)'
_computing_publication_material  'Generate Report (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.9312(10) 0.3453(10) 1.0960(5) 0.032(3) Uani d U . . 1.0 . .
H H1 0.9181 0.2669 1.0904 0.038 Uiso calc U . R 1.0 . .
C C2 0.8768(11) 0.3990(11) 1.1392(5) 0.039(3) Uani d U . . 1.0 . .
H H2 0.8272 0.3587 1.1632 0.047 Uiso calc U . R 1.0 . .
C C3 0.8959(11) 0.5137(11) 1.1470(5) 0.037(3) Uani d . . . 1.0 . .
H H3 0.8583 0.5526 1.1762 0.045 Uiso calc U . R 1.0 . .
C C4 0.9685(12) 0.5698(11) 1.1127(6) 0.035(3) Uani d . . . 1.0 . .
H H4 0.983 0.6483 1.1182 0.042 Uiso calc U . R 1.0 . .
C C5 1.0205(10) 0.5127(9) 1.0704(5) 0.026(3) Uani d . . . 1.0 . .
C C6 1.1016(11) 0.5677(10) 1.0323(5) 0.027(3) Uani d . . . 1.0 . .
C C7 1.1357(11) 0.6797(9) 1.0332(5) 0.035(3) Uani d . . . 1.0 . .
H H7 1.105 0.7305 1.0596 0.042 Uiso calc U . R 1.0 . .
C C8 1.2178(12) 0.7172(10) 0.9938(6) 0.040(3) Uani d . . . 1.0 . .
H H8 1.2446 0.7947 0.9942 0.048 Uiso calc U . R 1.0 . .
C C9 1.2588(13) 0.6437(11) 0.9552(6) 0.042(4) Uani d . . . 1.0 . .
H H9 1.3151 0.6703 0.9294 0.05 Uiso calc U . R 1.0 . .
C C10 1.2187(9) 0.5291(9) 0.9534(5) 0.026(3) Uani d . . . 1.0 . .
C C11 1.2448(10) 0.4362(10) 0.9140(5) 0.027(3) Uani d . . . 1.0 . .
C C12 1.3285(10) 0.4503(11) 0.8741(5) 0.036(3) Uani d . . . 1.0 . .
H H12 1.372 0.5237 0.8706 0.043 Uiso calc U . R 1.0 . .
C C13 1.3496(11) 0.3565(11) 0.8387(5) 0.039(3) Uani d . . . 1.0 . .
H H13 1.4042 0.3644 0.8096 0.047 Uiso calc U . R 1.0 . .
C C14 1.2890(11) 0.2514(11) 0.8470(6) 0.036(3) Uani d . . . 1.0 . .
H H14 1.3046 0.1859 0.8252 0.044 Uiso calc U . R 1.0 . .
C C15 1.2082(10) 0.2444(11) 0.8865(5) 0.032(3) Uani d . . . 1.0 . .
H H15 1.1646 0.1714 0.8904 0.038 Uiso calc U . R 1.0 . .
C C16 1.0346(11) 0.1013(9) 1.0126(5) 0.031(3) Uani d . . . 1.0 . .
H H16 1.1257 0.1289 1.0326 0.037 Uiso calc U . R 1.0 . .
C C17 0.9598(11) -0.0039(10) 1.0145(6) 0.037(3) Uani d . . . 1.0 . .
C C18 1.0217(12) -0.0697(10) 1.0492(7) 0.050(4) Uani d . . . 1.0 . .
H H18A 0.9778 -0.1507 1.0312 0.074 Uiso calc U . R 1.0 . .
H H18B 1.0103 -0.0505 1.0909 0.074 Uiso calc U . R 1.0 . .
H H18C 1.1173 -0.0509 1.0482 0.074 Uiso calc U . R 1.0 . .
C C19 0.8277(11) -0.0418(10) 0.9852(5) 0.038(3) Uani d . . . 1.0 . .
H H19 0.7722 -0.114 0.9857 0.046 Uiso calc U . R 1.0 . .
C C20 0.7754(10) 0.0218(9) 0.9555(5) 0.033(3) Uani d . . . 1.0 . .
H H20 0.6844 -0.0053 0.9354 0.039 Uiso calc U . R 1.0 . .
C C21 0.8570(10) 0.1266(9) 0.9552(5) 0.026(3) Uani d . . . 1.0 . .
C C22 0.8127(10) 0.2010(9) 0.9237(5) 0.026(3) Uani d . . . 1.0 . .
C C23 0.6891(11) 0.1720(10) 0.8857(5) 0.033(3) Uani d . . . 1.0 . .
H H23 0.6246 0.1003 0.8799 0.039 Uiso calc U . R 1.0 . .
C C24 0.6612(10) 0.2475(10) 0.8566(5) 0.031(3) Uani d . . . 1.0 . .
H H24 0.5773 0.2276 0.8304 0.037 Uiso calc U . R 1.0 . .
C C25 0.7542(11) 0.3528(10) 0.8650(5) 0.031(3) Uani d U . . 1.0 . .
C C26 0.8774(11) 0.3770(10) 0.9046(5) 0.028(3) Uani d . . . 1.0 . .
H H26 0.9433 0.4482 0.9109 0.033 Uiso calc U . R 1.0 . .
C C27 0.7282(12) 0.4345(9) 0.8331(5) 0.028(3) Uani d U . . 1.0 . .
C C28 0.8023(12) 0.6224(10) 0.8239(6) 0.034(3) Uani d . . . 1.0 . .
H H28 0.7067 0.6199 0.821 0.041 Uiso calc U . R 1.0 . .
C C29 0.8921(11) 0.7311(9) 0.8660(5) 0.032(3) Uani d . . . 1.0 . .
H H29A 0.9864 0.7319 0.87 0.038 Uiso calc U . R 1.0 . .
H H29B 0.8686 0.739 0.9061 0.038 Uiso calc U . R 1.0 . .
C C30 0.8749(11) 0.8290(9) 0.8409(5) 0.030(3) Uani d . . . 1.0 . .
H H30A 0.781 0.8286 0.8389 0.036 Uiso calc U . R 1.0 . .
H H30B 0.9329 0.901 0.869 0.036 Uiso calc U . R 1.0 . .
C C31 0.9086(10) 0.8244(9) 0.7790(5) 0.027(2) Uani d . . . 1.0 . .
C C32 1.0599(12) 0.8462(12) 0.7820(6) 0.049(4) Uani d . . . 1.0 . .
H H32A 1.0867 0.7877 0.7967 0.073 Uiso calc U . R 1.0 . .
H H32B 1.1095 0.9204 0.8094 0.073 Uiso calc U . R 1.0 . .
H H32C 1.0799 0.8444 0.7419 0.073 Uiso calc U . R 1.0 . .
C C33 0.8389(12) 0.6086(9) 0.7622(5) 0.034(3) Uani d . . . 1.0 . .
H H33A 0.931 0.6039 0.7651 0.041 Uiso calc U . R 1.0 . .
H H33B 0.7772 0.5374 0.7346 0.041 Uiso calc U . R 1.0 . .
C C34 0.8305(11) 0.7068(10) 0.7371(5) 0.033(3) Uani d . . . 1.0 . .
C C35 0.7663(11) 0.6910(10) 0.6826(6) 0.041(3) Uani d . . . 1.0 . .
H H35 0.7186 0.6156 0.6603 0.049 Uiso calc U . R 1.0 . .
C C36 0.7628(14) 0.7829(10) 0.6533(6) 0.050(3) Uani d . . . 1.0 . .
H H36A 0.6718 0.79 0.6494 0.06 Uiso calc U . R 1.0 . .
H H36B 0.7806 0.7617 0.6124 0.06 Uiso calc U . R 1.0 . .
C C37 0.8625(10) 0.8956(9) 0.6868(5) 0.031(3) Uani d . . . 1.0 . .
H H37 0.9537 0.8935 0.681 0.038 Uiso calc U . R 1.0 . .
C C38 0.8603(11) 0.9140(10) 0.7533(5) 0.033(3) Uani d . . . 1.0 . .
H H38 0.7642 0.8989 0.7566 0.039 Uiso calc U . R 1.0 . .
C C39 0.9342(12) 1.0358(9) 0.7919(5) 0.038(3) Uani d . . . 1.0 . .
H H39A 0.9105 1.0442 0.832 0.045 Uiso calc U . R 1.0 . .
H H39B 1.0319 1.049 0.7972 0.045 Uiso calc U . R 1.0 . .
C C40 0.8996(11) 1.1254(10) 0.7638(5) 0.035(3) Uani d . . . 1.0 . .
H H40A 0.8043 1.1192 0.7633 0.042 Uiso calc U . R 1.0 . .
H H40B 0.9548 1.2017 0.7884 0.042 Uiso calc U . R 1.0 . .
C C41 0.9250(10) 1.1097(9) 0.6998(5) 0.032(3) Uani d . . . 1.0 . .
C C42 1.0741(11) 1.1261(12) 0.6992(6) 0.041(3) Uani d . . . 1.0 . .
H H42A 1.0895 1.1236 0.6584 0.062 Uiso calc U . R 1.0 . .
H H42B 1.0994 1.0658 0.7125 0.062 Uiso calc U . R 1.0 . .
H H42C 1.1284 1.1994 0.7262 0.062 Uiso calc U . R 1.0 . .
C C43 0.8360(11) 0.9919(11) 0.6642(5) 0.040(3) Uani d . . . 1.0 . .
H H43 0.7423 0.9887 0.668 0.048 Uiso calc U . R 1.0 . .
C C44 0.8440(13) 0.9893(10) 0.5994(5) 0.046(3) Uani d . . . 1.0 . .
H H44A 0.7628 0.9344 0.5718 0.055 Uiso calc U . R 1.0 . .
H H44B 0.9237 0.9698 0.589 0.055 Uiso calc U . R 1.0 . .
C C45 0.8548(12) 1.1119(10) 0.5973(5) 0.044(3) Uani d . . . 1.0 . .
H H45A 0.9308 1.1426 0.5786 0.053 Uiso calc U . R 1.0 . .
H H45B 0.7717 1.113 0.5731 0.053 Uiso calc U . R 1.0 . .
C C46 0.8763(11) 1.1840(10) 0.6622(6) 0.034(3) Uani d . . . 1.0 . .
H H46 0.7866 1.1858 0.6705 0.041 Uiso calc U . R 1.0 . .
C C47 0.9652(10) 1.3077(9) 0.6715(5) 0.037(3) Uani d . . . 1.0 . .
H H47 1.0527 1.3062 0.6603 0.045 Uiso calc U . R 1.0 . .
C C48 0.9931(12) 1.3761(10) 0.7359(5) 0.043(3) Uani d . . . 1.0 . .
H H48A 1.0496 1.3476 0.761 0.065 Uiso calc U . R 1.0 . .
H H48B 0.9085 1.3697 0.7497 0.065 Uiso calc U . R 1.0 . .
H H48C 1.0393 1.4555 0.7387 0.065 Uiso calc U . R 1.0 . .
C C49 0.8984(11) 1.3621(10) 0.6296(5) 0.042(3) Uani d . . . 1.0 . .
H H49A 0.8717 1.3106 0.5887 0.051 Uiso calc U . R 1.0 . .
H H49B 0.8158 1.3704 0.6428 0.051 Uiso calc U . R 1.0 . .
C C50 0.9842(12) 1.4758(11) 0.6268(6) 0.054(4) Uani d . . . 1.0 . .
H H50A 1.0735 1.4715 0.6208 0.065 Uiso calc U . R 1.0 . .
H H50B 0.9964 1.5317 0.6654 0.065 Uiso calc U . R 1.0 . .
C C51 0.9220(13) 1.5163(11) 0.5754(6) 0.049(4) Uani d . . . 1.0 . .
H H51A 0.9165 1.4631 0.5367 0.058 Uiso calc U . R 1.0 . .
H H51B 0.8295 1.5137 0.5796 0.058 Uiso calc U . R 1.0 . .
C C52 0.9993(13) 1.6358(11) 0.5735(6) 0.051(3) Uani d . . . 1.0 . .
H H52 1.0086 1.69 0.6129 0.061 Uiso calc U . R 1.0 . .
C C53 1.1369(13) 1.6422(12) 0.5602(7) 0.065(4) Uani d . . . 1.0 . .
H H53A 1.1279 1.5921 0.5206 0.097 Uiso calc U . R 1.0 . .
H H53B 1.1867 1.6187 0.5907 0.097 Uiso calc U . R 1.0 . .
H H53C 1.1852 1.72 0.5607 0.097 Uiso calc U . R 1.0 . .
C C54 0.9158(16) 1.6657(13) 0.5238(7) 0.061(4) Uani d . . . 1.0 . .
H H54A 0.9597 1.7435 0.5228 0.092 Uiso calc U . R 1.0 . .
H H54B 0.8261 1.6586 0.5322 0.092 Uiso calc U . R 1.0 . .
H H54C 0.9089 1.6141 0.4849 0.092 Uiso calc U . R 1.0 . .
C C55 1.3638(12) 0.3452(9) 1.0551(6) 0.032(3) Uani d . . . 1.0 . .
C C56 1.5008(11) 0.3463(10) 1.0747(6) 0.038(3) Uani d . . . 1.0 . .
H H56A 1.5607 0.3904 1.0537 0.057 Uiso calc U . R 1.0 . .
H H56B 1.5043 0.2688 1.0655 0.057 Uiso calc U . R 1.0 . .
H H56C 1.529 0.3803 1.118 0.057 Uiso calc U . R 1.0 . .
C C57 0.133(2) 0.993(2) 0.3640(10) 0.037(6) Uiso d . P . 0.675(11) A 1
H H57 0.1714 1.0562 0.3497 0.044 Uiso calc U P R 0.675(11) A 1
C C58 0.0656(19) 1.0136(19) 0.4110(9) 0.046(5) Uiso d . P . 0.675(11) A 1
H H58 0.0593 1.0846 0.4307 0.055 Uiso calc U P R 0.675(11) A 1
C C59 0.0059(18) 0.904(2) 0.4244(9) 0.031(5) Uiso d . P . 0.675(11) A 1
H H59 -0.0445 0.9066 0.4553 0.037 Uiso calc U P R 0.675(11) A 1
C C60 0.0128(18) 0.8112(18) 0.4011(9) 0.047(5) Uiso d . P . 0.675(11) A 1
H H60 -0.0289 0.7462 0.4135 0.057 Uiso calc U P R 0.675(11) A 1
C C61 0.0847(17) 0.806(2) 0.3556(8) 0.030(5) Uiso d . P . 0.675(11) A 1
C C62 0.106(2) 0.706(2) 0.3221(11) 0.044(6) Uiso d . P . 0.675(11) A 1
C C63 0.065(2) 0.590(2) 0.3344(13) 0.053(7) Uiso d . P . 0.675(11) A 1
H H63 0.0187 0.5749 0.3656 0.064 Uiso calc U P R 0.675(11) A 1
C C64 0.098(2) 0.514(2) 0.2983(11) 0.060(7) Uiso d . P . 0.675(11) A 1
H H64 0.0677 0.4401 0.3042 0.072 Uiso calc U P R 0.675(11) A 1
C C65 0.165(2) 0.5213(19) 0.2554(9) 0.053(6) Uiso d . P . 0.675(11) A 1
H H65 0.189 0.4611 0.2328 0.063 Uiso calc U P R 0.675(11) A 1
C C66 0.196(2) 0.6269(18) 0.2472(10) 0.027(6) Uiso d . P . 0.675(11) A 1
C C67 0.278(2) 0.6647(19) 0.1991(10) 0.047(6) Uiso d . P . 0.675(11) A 1
C C68 0.337(2) 0.592(2) 0.1616(10) 0.043(5) Uiso d . P . 0.675(11) A 1
H H68 0.3232 0.516 0.1634 0.052 Uiso calc U P R 0.675(11) A 1
C C69 0.407(2) 0.634(2) 0.1258(11) 0.062(6) Uiso d . P . 0.675(11) A 1
H H69 0.4425 0.586 0.0997 0.074 Uiso calc U P R 0.675(11) A 1
C C70 0.434(2) 0.7424(18) 0.1236(9) 0.051(6) Uiso d . P . 0.675(11) A 1
H H70 0.4869 0.7727 0.0976 0.061 Uiso calc U P R 0.675(11) A 1
C C71 0.378(2) 0.8057(19) 0.1619(9) 0.051(6) Uiso d . P . 0.675(11) A 1
H H71 0.3978 0.8826 0.1613 0.061 Uiso calc U P R 0.675(11) A 1
C C72 0.2780(13) 1.0747(11) 0.2241(6) 0.041(3) Uani d . . . 1.0 . .
H H72 0.1855 1.0464 0.2063 0.05 Uiso calc U . R 1.0 . .
C C73 0.3539(13) 1.1752(12) 0.2159(6) 0.048(4) Uani d . . . 1.0 . .
C C74 0.2893(16) 1.2357(16) 0.1790(8) 0.080(6) Uani d . . . 1.0 . .
H H74A 0.197 1.2244 0.1846 0.12 Uiso calc U . R 1.0 . .
H H74B 0.2894 1.2057 0.1366 0.12 Uiso calc U . R 1.0 . .
H H74C 0.3393 1.3165 0.1916 0.12 Uiso calc U . R 1.0 . .
C C75 0.4861(12) 1.2146(10) 0.2401(6) 0.042(3) Uani d . . . 1.0 . .
H H75 0.5401 1.2837 0.2352 0.05 Uiso calc U . R 1.0 . .
C C76 0.5420(11) 1.1547(10) 0.2718(6) 0.038(3) Uani d . . . 1.0 . .
H H76 0.6352 1.1817 0.2882 0.045 Uiso calc U . R 1.0 . .
C C77 0.4626(11) 1.0540(10) 0.2802(5) 0.031(3) Uani d . . . 1.0 . .
C C78 0.5100(11) 0.9873(9) 0.3167(5) 0.031(3) Uani d . . . 1.0 . .
C C79 0.6384(11) 1.0112(10) 0.3440(6) 0.042(3) Uani d . . . 1.0 . .
H H79 0.7055 1.0745 0.3398 0.05 Uiso calc U . R 1.0 . .
C C80 0.6721(11) 0.9429(11) 0.3784(6) 0.045(3) Uani d . . . 1.0 . .
H H80 0.7624 0.9584 0.3973 0.054 Uiso calc U . R 1.0 . .
C C81 0.5734(12) 0.8529(10) 0.3846(6) 0.033(3) Uani d . . . 1.0 . .
C C82 0.4459(11) 0.8309(11) 0.3543(5) 0.033(3) Uani d . . . 1.0 . .
H H82 0.3778 0.7666 0.3568 0.04 Uiso calc U . R 1.0 . .
C C83 0.6077(11) 0.7828(10) 0.4221(6) 0.033(3) Uani d . . . 1.0 . .
C C84 0.5236(12) 0.6069(10) 0.4462(5) 0.032(3) Uani d . . . 1.0 . .
H H84 0.6191 0.6086 0.45 0.038 Uiso calc U . R 1.0 . .
C C85 0.4928(13) 0.6349(11) 0.5079(5) 0.040(3) Uani d . . . 1.0 . .
H H85A 0.3996 0.6365 0.5049 0.048 Uiso calc U . R 1.0 . .
H H85B 0.5534 0.7103 0.5312 0.048 Uiso calc U . R 1.0 . .
C C86 0.5117(13) 0.5444(10) 0.5400(6) 0.041(3) Uani d U . . 1.0 . .
H H86A 0.6075 0.5494 0.5465 0.049 Uiso calc U . R 1.0 . .
H H86B 0.4877 0.5616 0.5799 0.049 Uiso calc U . R 1.0 . .
C C87 0.4274(11) 0.4222(9) 0.5054(5) 0.029(3) Uani d U . . 1.0 . .
C C88 0.2796(13) 0.4034(12) 0.5047(7) 0.064(5) Uani d U . . 1.0 . .
H H88A 0.2325 0.3223 0.4957 0.096 Uiso calc U . R 1.0 . .
H H88B 0.2429 0.4343 0.474 0.096 Uiso calc U . R 1.0 . .
H H88C 0.268 0.4412 0.5441 0.096 Uiso calc U . R 1.0 . .
C C89 0.4350(12) 0.4917(10) 0.4089(6) 0.037(3) Uani d . . . 1.0 . .
H H89A 0.3406 0.4905 0.4021 0.044 Uiso calc U . R 1.0 . .
H H89B 0.4609 0.4745 0.3694 0.044 Uiso calc U . R 1.0 . .
C C90 0.4494(12) 0.4044(10) 0.4413(5) 0.037(3) Uani d U . . 1.0 . .
C C91 0.4735(14) 0.3138(11) 0.4121(6) 0.053(4) Uani d . . . 1.0 . .
H H91 0.4845 0.3086 0.3718 0.064 Uiso calc U . R 1.0 . .
C C92 0.4851(15) 0.2166(11) 0.4386(6) 0.054(4) Uani d . . . 1.0 . .
H H92A 0.4357 0.144 0.4088 0.064 Uiso calc U . R 1.0 . .
H H92B 0.5803 0.2207 0.4474 0.064 Uiso calc U . R 1.0 . .
C C93 0.4303(12) 0.2207(10) 0.4947(5) 0.037(3) Uani d . . . 1.0 . .
H H93 0.3306 0.1972 0.4834 0.045 Uiso calc U . R 1.0 . .
C C94 0.4789(12) 0.3386(9) 0.5353(5) 0.035(3) Uani d U . . 1.0 . .
H H94 0.5786 0.3646 0.5406 0.042 Uiso calc U . R 1.0 . .
C C95 0.4474(15) 0.3474(10) 0.5982(6) 0.050(3) Uani d . . . 1.0 . .
H H95A 0.3513 0.3399 0.5956 0.06 Uiso calc U . R 1.0 . .
H H95B 0.4995 0.4235 0.6241 0.06 Uiso calc U . R 1.0 . .
C C96 0.4784(14) 0.2583(10) 0.6283(6) 0.049(3) Uani d . . . 1.0 . .
H H96A 0.5764 0.2745 0.6387 0.058 Uiso calc U . R 1.0 . .
H H96B 0.4432 0.2623 0.6659 0.058 Uiso calc U . R 1.0 . .
C C97 0.4150(11) 0.1406(10) 0.5865(5) 0.036(3) Uani d . . . 1.0 . .
C C98 0.2618(12) 0.1070(12) 0.5736(6) 0.049(4) Uani d . . . 1.0 . .
H H98A 0.2243 0.0296 0.5479 0.073 Uiso calc U . R 1.0 . .
H H98B 0.2334 0.1585 0.5532 0.073 Uiso calc U . R 1.0 . .
H H98C 0.2298 0.1112 0.6114 0.073 Uiso calc U . R 1.0 . .
C C99 0.4679(10) 0.1395(9) 0.5281(5) 0.033(3) Uani d U . . 1.0 . .
H H99 0.5678 0.1659 0.5397 0.039 Uiso calc U . R 1.0 . .
C C100 0.4266(15) 0.0154(11) 0.4952(6) 0.055(4) Uani d U . . 1.0 . .
H H10C 0.4873 0.0015 0.4676 0.066 Uiso calc U . R 1.0 . .
H H10D 0.3339 -0.0105 0.4719 0.066 Uiso calc U . R 1.0 . .
C C101 0.4371(13) -0.0452(10) 0.5449(6) 0.046(3) Uani d U . . 1.0 . .
H H10A 0.5142 -0.0745 0.5445 0.055 Uiso calc U . R 1.0 . .
H H10B 0.3546 -0.1093 0.5392 0.055 Uiso calc U . R 1.0 . .
C C102 0.4566(12) 0.0449(10) 0.6056(6) 0.036(3) Uani d . . . 1.0 . .
H H102 0.5552 0.0759 0.6218 0.043 Uiso calc U . R 1.0 . .
C C103 0.3944(10) -0.0047(10) 0.6529(5) 0.037(3) Uani d . . . 1.0 . .
H H103 0.2958 -0.0373 0.6368 0.045 Uiso calc U . R 1.0 . .
C C104 0.4133(12) 0.0816(10) 0.7119(5) 0.044(3) Uani d . . . 1.0 . .
H H10G 0.3583 0.1303 0.7067 0.066 Uiso calc U . R 1.0 . .
H H10H 0.5077 0.1276 0.7248 0.066 Uiso calc U . R 1.0 . .
H H10I 0.3862 0.0426 0.7424 0.066 Uiso calc U . R 1.0 . .
C C105 0.4439(11) -0.1023(10) 0.6640(5) 0.039(3) Uani d . . . 1.0 . .
H H10E 0.4365 -0.1547 0.6248 0.046 Uiso calc U . R 1.0 . .
H H10F 0.5398 -0.0711 0.6833 0.046 Uiso calc U . R 1.0 . .
C C106 0.3689(13) -0.1692(11) 0.7028(6) 0.052(3) Uani d . . . 1.0 . .
H H10L 0.2716 -0.1935 0.6864 0.062 Uiso calc U . R 1.0 . .
H H10M 0.3858 -0.12 0.7439 0.062 Uiso calc U . R 1.0 . .
C C107 0.4116(13) -0.2730(11) 0.7055(7) 0.050(4) Uani d . . . 1.0 . .
H H10J 0.4033 -0.3175 0.6641 0.06 Uiso calc U . R 1.0 . .
H H10K 0.5072 -0.2474 0.7251 0.06 Uiso calc U . R 1.0 . .
C C108 0.3330(12) -0.3488(10) 0.7385(6) 0.044(3) Uani d . . . 1.0 . .
H H108 0.2367 -0.3648 0.7207 0.052 Uiso calc U . R 1.0 . .
C C109 0.3494(16) -0.2953(11) 0.8045(6) 0.065(4) Uani d . . . 1.0 . .
H H10N 0.3288 -0.2241 0.8098 0.097 Uiso calc U . R 1.0 . .
H H10O 0.4419 -0.2804 0.8246 0.097 Uiso calc U . R 1.0 . .
H H10P 0.2883 -0.3465 0.8219 0.097 Uiso calc U . R 1.0 . .
C C110 0.3573(15) -0.4624(12) 0.7270(6) 0.053(4) Uani d . . . 1.0 . .
H H11D 0.4538 -0.4507 0.7328 0.08 Uiso calc U . R 1.0 . .
H H11E 0.3147 -0.5062 0.6857 0.08 Uiso calc U . R 1.0 . .
H H11F 0.3191 -0.5034 0.755 0.08 Uiso calc U . R 1.0 . .
C C111 -0.0616(13) 0.8322(10) 0.2005(6) 0.040(3) Uani d U . . 1.0 . .
C C112 -0.1980(13) 0.8178(12) 0.1766(7) 0.053(4) Uani d U . . 1.0 . .
H H11A -0.2483 0.8208 0.2091 0.08 Uiso calc U . R 1.0 . .
H H11B -0.2373 0.7446 0.1469 0.08 Uiso calc U . R 1.0 . .
H H11C -0.202 0.8782 0.1574 0.08 Uiso calc U . R 1.0 . .
C C57A 0.148(3) 1.048(3) 0.3622(15) 0.027(8) Uiso d . P . 0.325(11) A 2
H H57A 0.1968 1.0942 0.3403 0.032 Uiso calc U P R 0.325(11) A 2
C C58A 0.091(3) 1.103(3) 0.4106(16) 0.043(9) Uiso d . P . 0.325(11) A 2
H H58A 0.0997 1.1813 0.4202 0.051 Uiso calc U P R 0.325(11) A 2
C C59A 0.027(4) 1.033(4) 0.439(2) 0.045(10) Uiso d . P . 0.325(11) A 2
H H59A -0.007 1.0643 0.4723 0.054 Uiso calc U P R 0.325(11) A 2
C C60A 0.011(4) 0.949(4) 0.4278(18) 0.025(10) Uiso d . P . 0.325(11) A 2
H H60A -0.0466 0.906 0.4484 0.031 Uiso calc U P R 0.325(11) A 2
C C61A 0.073(3) 0.881(3) 0.3785(16) 0.036(9) Uiso d . P . 0.325(11) A 2
C C62A 0.065(4) 0.754(5) 0.353(2) 0.039(11) Uiso d . P . 0.325(11) A 2
C C63A 0.000(4) 0.674(4) 0.381(2) 0.059(12) Uiso d . P . 0.325(11) A 2
H H63A -0.0364 0.6902 0.4156 0.071 Uiso calc U P R 0.325(11) A 2
C C64A -0.003(4) 0.580(4) 0.355(2) 0.056(11) Uiso d . P . 0.325(11) A 2
H H64A -0.058 0.521 0.3677 0.068 Uiso calc U P R 0.325(11) A 2
C C65A 0.060(5) 0.545(6) 0.310(3) 0.053(15) Uiso d . P . 0.325(11) A 2
H H65A 0.0578 0.4695 0.2954 0.063 Uiso calc U P R 0.325(11) A 2
C C66A 0.130(3) 0.636(3) 0.2884(16) 0.032(9) Uiso d . P . 0.325(11) A 2
C C67A 0.218(4) 0.636(4) 0.233(2) 0.023(12) Uiso d . P . 0.325(11) A 2
C C68A 0.246(3) 0.537(3) 0.2117(16) 0.038(9) Uiso d . P . 0.325(11) A 2
H H68A 0.2179 0.4719 0.2261 0.045 Uiso calc U P R 0.325(11) A 2
C C69A 0.310(3) 0.545(3) 0.1724(14) 0.022(7) Uiso d . P . 0.325(11) A 2
H H69A 0.3303 0.4791 0.1539 0.027 Uiso calc U P R 0.325(11) A 2
C C70A 0.360(5) 0.647(4) 0.150(2) 0.049(13) Uiso d . P . 0.325(11) A 2
H H70A 0.4074 0.6498 0.1183 0.059 Uiso calc U P R 0.325(11) A 2
C C71A 0.326(3) 0.741(3) 0.1840(15) 0.014(7) Uiso d . P . 0.325(11) A 2
H H71A 0.3589 0.8123 0.1756 0.017 Uiso calc U P R 0.325(11) A 2
F F1 0.8161(8) 0.6371(11) -0.0043(5) 0.112(4) Uani d . . . 1.0 . .
F F2 0.6641(17) 0.4774(9) -0.0249(7) 0.152(6) Uani d . . . 1.0 . .
F F3 0.6933(7) 0.5895(7) 0.0648(4) 0.064(2) Uani d . . . 1.0 . .
F F4 0.5166(8) 0.5580(12) 0.0004(4) 0.112(5) Uani d . . . 1.0 . .
F F5 0.6349(8) 0.6053(12) -0.0672(4) 0.105(4) Uani d . . . 1.0 . .
F F6 0.677(2) 0.7238(9) 0.0239(6) 0.169(7) Uani d . . . 1.0 . .
F F7 0.3724(8) 0.0307(7) 0.8827(5) 0.095(3) Uani d . . . 1.0 . .
F F8 0.4232(14) -0.0828(12) 0.9440(7) 0.145(5) Uani d . . . 1.0 . .
F F9 0.5167(10) 0.0867(12) 0.9784(6) 0.127(5) Uani d . . . 1.0 . .
F F10 0.3447(12) 0.0022(8) 1.0149(7) 0.123(5) Uani d . . . 1.0 . .
F F11 0.3391(15) 0.1306(8) 0.9708(6) 0.142(6) Uani d . . . 1.0 . .
F F12 0.2178(13) -0.0535(18) 0.9273(6) 0.262(13) Uani d . . . 1.0 . .
F F13 0.6217(7) 0.5567(7) 0.1973(3) 0.057(2) Uani d . . . 1.0 . .
F F14 0.5129(7) 0.4946(7) 0.2656(4) 0.071(3) Uani d . . . 1.0 . .
F F16 0.6945(9) 0.5971(10) 0.3383(4) 0.083(3) Uani d . . . 1.0 . .
F F17 0.8034(7) 0.6609(6) 0.2691(3) 0.051(2) Uani d . . . 1.0 . .
F F18 0.7161(8) 0.4756(7) 0.2591(4) 0.070(2) Uani d . . . 1.0 . .
F F19 0.973(2) 0.2530(18) 0.2154(9) 0.140(7) Uiso d . P . 0.702(14) B 1
F F20 0.7747(13) 0.0833(11) 0.2214(7) 0.078(4) Uiso d . P . 0.702(14) B 1
F F21 0.888(2) 0.2323(18) 0.3010(9) 0.121(7) Uiso d . P . 0.702(14) B 1
F F22 0.918(2) 0.0547(17) 0.2844(9) 0.126(7) Uiso d . P . 0.702(14) B 1
F F23 1.0754(15) 0.2081(14) 0.2851(7) 0.094(5) Uiso d . P . 0.702(14) B 1
F F24 0.9708(11) 0.0804(10) 0.1932(6) 0.069(4) Uiso d . P . 0.702(14) B 1
F F19A 0.827(5) 0.171(4) 0.192(2) 0.147(18) Uiso d . P . 0.298(14) B 2
F F20A 0.995(4) 0.078(3) 0.2448(18) 0.102(13) Uiso d . P . 0.298(14) B 2
F F21A 1.069(3) 0.265(3) 0.2650(16) 0.087(10) Uiso d . P . 0.298(14) B 2
F F22A 0.915(4) 0.187(4) 0.3237(19) 0.103(14) Uiso d . P . 0.298(14) B 2
F F23A 0.859(2) 0.264(2) 0.2506(12) 0.063(8) Uiso d . P . 0.298(14) B 2
F F24A 0.823(4) 0.079(3) 0.2572(17) 0.084(11) Uiso d . P . 0.298(14) B 2
N N1 1.0018(9) 0.3994(7) 1.0616(4) 0.029(2) Uani d . . . 1.0 . .
N N2 1.1445(9) 0.4969(8) 0.9932(5) 0.026(2) Uani d . . . 1.0 . .
N N3 1.1837(7) 0.3304(7) 0.9205(4) 0.021(2) Uani d . . . 1.0 . .
N N4 0.9869(9) 0.1685(8) 0.9841(4) 0.024(2) Uani d . . . 1.0 . .
N N5 0.9044(9) 0.3052(8) 0.9330(4) 0.025(2) Uani d . . . 1.0 . .
N N6 1.2567(9) 0.3445(7) 1.0392(5) 0.023(2) Uani d . . . 1.0 . .
N N7 0.1509(16) 0.9002(17) 0.3372(8) 0.038(5) Uiso d . P . 0.675(11) A 1
N N8 0.1724(17) 0.7117(15) 0.2771(8) 0.040(4) Uiso d . P . 0.675(11) A 1
N N9 0.3009(19) 0.7737(17) 0.1998(9) 0.045(5) Uiso d . P . 0.675(11) A 1
N N10 0.3286(10) 1.0160(9) 0.2558(4) 0.033(3) Uani d . . . 1.0 . .
N N11 0.4135(10) 0.8968(8) 0.3211(5) 0.030(3) Uani d . . . 1.0 . .
N N12 0.0461(12) 0.8396(9) 0.2188(5) 0.048(3) Uani d U . . 1.0 . .
N N7A 0.137(3) 0.945(4) 0.3483(17) 0.028(8) Uiso d . P . 0.325(11) A 2
N N8A 0.123(3) 0.731(3) 0.3059(16) 0.027(8) Uiso d . P . 0.325(11) A 2
N N9A 0.257(2) 0.735(2) 0.2233(11) 0.014(6) Uiso d . P . 0.325(11) A 2
O O1 0.6251(8) 0.4105(7) 0.7946(4) 0.036(2) Uani d U . . 1.0 . .
O O2 0.8252(7) 0.5327(7) 0.8496(4) 0.034(2) Uani d U . . 1.0 . .
O O3 0.7136(8) 0.8032(7) 0.4532(4) 0.045(2) Uani d . . . 1.0 . .
O O4 0.5047(8) 0.6894(7) 0.4156(4) 0.0312(19) Uani d . . . 1.0 . .
P P1 0.6652(3) 0.5955(3) -0.00237(17) 0.0402(9) Uani d . . . 1.0 . .
P P2 0.3600(4) 0.0170(3) 0.9501(3) 0.0800(17) Uani d . . . 1.0 . .
P P3 0.6577(3) 0.5772(3) 0.26768(17) 0.0431(9) Uani d . . . 1.0 . .
P P4 0.9290(4) 0.1598(4) 0.2475(2) 0.0728(13) Uani d . . . 1.0 . .
Ru Ru1 1.08059(8) 0.33497(5) 0.98956(5) 0.0233(2) Uani d . . . 1.0 . .
Ru Ru2 0.2371(3) 0.86168(15) 0.26583(15) 0.0266(7) Uani d . P . 0.675(11) A 1
Ru Ru2A 0.2100(5) 0.8651(5) 0.2802(3) 0.0249(14) Uiso d . P . 0.325(11) A 2
F F15 0.5969(8) 0.6803(7) 0.2758(4) 0.073(3) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.335(14) ?
C1 C2 . 1.374(16) ?
C1 H1 . 0.95 ?
C2 C3 . 1.391(17) ?
C2 H2 . 0.95 ?
C3 C4 . 1.357(17) ?
C3 H3 . 0.95 ?
C4 C5 . 1.364(16) ?
C4 H4 . 0.95 ?
C5 N1 . 1.372(14) ?
C5 C6 . 1.467(16) ?
C6 N2 . 1.353(15) ?
C6 C7 . 1.370(15) ?
C7 C8 . 1.412(17) ?
C7 H7 . 0.95 ?
C8 C9 . 1.357(18) ?
C8 H8 . 0.95 ?
C9 C10 . 1.396(16) ?
C9 H9 . 0.95 ?
C10 N2 . 1.349(14) ?
C10 C11 . 1.452(16) ?
C11 C12 . 1.370(16) ?
C11 N3 . 1.377(14) ?
C12 C13 . 1.393(17) ?
C12 H12 . 0.95 ?
C13 C14 . 1.385(17) ?
C13 H13 . 0.95 ?
C14 C15 . 1.334(16) ?
C14 H14 . 0.95 ?
C15 N3 . 1.319(14) ?
C15 H15 . 0.95 ?
C16 N4 . 1.356(14) ?
C16 C17 . 1.371(15) ?
C16 H16 . 0.95 ?
C17 C19 . 1.381(16) ?
C17 C18 . 1.504(16) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 C20 . 1.357(15) ?
C19 H19 . 0.95 ?
C20 C21 . 1.381(14) ?
C20 H20 . 0.95 ?
C21 N4 . 1.358(13) ?
C21 C22 . 1.458(15) ?
C22 N5 . 1.368(14) ?
C22 C23 . 1.393(15) ?
C23 C24 . 1.366(16) ?
C23 H23 . 0.95 ?
C24 C25 . 1.387(16) ?
C24 H24 . 0.95 ?
C25 C26 . 1.416(16) ?
C25 C27 . 1.472(16) ?
C26 N5 . 1.312(15) ?
C26 H26 . 0.95 ?
C27 O1 . 1.242(13) ?
C27 O2 . 1.325(13) ?
C28 O2 . 1.465(13) ?
C28 C29 . 1.497(16) ?
C28 C33 . 1.525(16) ?
C28 H28 . 1.0 ?
C29 C30 . 1.536(15) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.523(15) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C34 . 1.540(15) ?
C31 C32 . 1.541(15) ?
C31 C38 . 1.574(15) ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 C34 . 1.513(15) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 C35 . 1.308(16) ?
C35 C36 . 1.488(16) ?
C35 H35 . 0.95 ?
C36 C37 . 1.506(16) ?
C36 H36A . 0.99 ?
C36 H36B . 0.99 ?
C37 C43 . 1.519(15) ?
C37 C38 . 1.520(16) ?
C37 H37 . 1.0 ?
C38 C39 . 1.545(16) ?
C38 H38 . 1.0 ?
C39 C40 . 1.541(15) ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
C40 C41 . 1.529(16) ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?
C41 C43 . 1.524(16) ?
C41 C42 . 1.540(15) ?
C41 C46 . 1.567(16) ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 C44 . 1.516(16) ?
C43 H43 . 1.0 ?
C44 C45 . 1.552(16) ?
C44 H44A . 0.99 ?
C44 H44B . 0.99 ?
C45 C46 . 1.545(17) ?
C45 H45A . 0.99 ?
C45 H45B . 0.99 ?
C46 C47 . 1.552(15) ?
C46 H46 . 1.0 ?
C47 C48 . 1.510(16) ?
C47 C49 . 1.528(14) ?
C47 H47 . 1.0 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 C50 . 1.506(16) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 C51 . 1.548(16) ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 C52 . 1.533(17) ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C52 C53 . 1.514(17) ?
C52 C54 . 1.547(18) ?
C52 H52 . 1.0 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?
C55 N6 . 1.148(15) ?
C55 C56 . 1.463(17) ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 N7 . 1.29(3) ?
C57 C58 . 1.40(3) ?
C57 H57 . 0.95 ?
C58 C59 . 1.48(3) ?
C58 H58 . 0.95 ?
C59 C60 . 1.22(3) ?
C59 H59 . 0.95 ?
C60 C61 . 1.38(3) ?
C60 H60 . 0.95 ?
C61 N7 . 1.40(3) ?
C61 C62 . 1.44(3) ?
C62 N8 . 1.34(3) ?
C62 C63 . 1.52(3) ?
C63 C64 . 1.30(4) ?
C63 H63 . 0.95 ?
C64 C65 . 1.31(3) ?
C64 H64 . 0.95 ?
C65 C66 . 1.36(3) ?
C65 H65 . 0.95 ?
C66 N8 . 1.26(3) ?
C66 C67 . 1.58(3) ?
C67 N9 . 1.34(3) ?
C67 C68 . 1.46(3) ?
C68 C69 . 1.30(3) ?
C68 H68 . 0.95 ?
C69 C70 . 1.35(3) ?
C69 H69 . 0.95 ?
C70 C71 . 1.37(3) ?
C70 H70 . 0.95 ?
C71 N9 . 1.33(3) ?
C71 H71 . 0.95 ?
C72 N10 . 1.327(15) ?
C72 C73 . 1.380(18) ?
C72 H72 . 0.95 ?
C73 C75 . 1.351(17) ?
C73 C74 . 1.497(18) ?
C74 H74A . 0.98 ?
C74 H74B . 0.98 ?
C74 H74C . 0.98 ?
C75 C76 . 1.367(16) ?
C75 H75 . 0.95 ?
C76 C77 . 1.397(16) ?
C76 H76 . 0.95 ?
C77 N10 . 1.369(14) ?
C77 C78 . 1.465(16) ?
C78 N11 . 1.348(14) ?
C78 C79 . 1.350(15) ?
C79 C80 . 1.391(16) ?
C79 H79 . 0.95 ?
C80 C81 . 1.372(17) ?
C80 H80 . 0.95 ?
C81 C82 . 1.368(16) ?
C81 C83 . 1.463(17) ?
C82 N11 . 1.341(16) ?
C82 H82 . 0.95 ?
C83 O3 . 1.186(13) ?
C83 O4 . 1.341(13) ?
C84 O4 . 1.437(13) ?
C84 C85 . 1.504(17) ?
C84 C89 . 1.511(16) ?
C84 H84 . 1.0 ?
C85 C86 . 1.550(16) ?
C85 H85A . 0.99 ?
C85 H85B . 0.99 ?
C86 C87 . 1.546(16) ?
C86 H86A . 0.99 ?
C86 H86B . 0.99 ?
C87 C88 . 1.517(16) ?
C87 C90 . 1.521(16) ?
C87 C94 . 1.574(14) ?
C88 H88A . 0.98 ?
C88 H88B . 0.98 ?
C88 H88C . 0.98 ?
C89 C90 . 1.506(16) ?
C89 H89A . 0.99 ?
C89 H89B . 0.99 ?
C90 C91 . 1.318(17) ?
C91 C92 . 1.529(16) ?
C91 H91 . 0.95 ?
C92 C93 . 1.493(16) ?
C92 H92A . 0.99 ?
C92 H92B . 0.99 ?
C93 C94 . 1.505(16) ?
C93 C99 . 1.532(15) ?
C93 H93 . 1.0 ?
C94 C95 . 1.530(17) ?
C94 H94 . 1.0 ?
C95 C96 . 1.547(16) ?
C95 H95A . 0.99 ?
C95 H95B . 0.99 ?
C96 C97 . 1.519(17) ?
C96 H96A . 0.99 ?
C96 H96B . 0.99 ?
C97 C98 . 1.533(16) ?
C97 C99 . 1.534(15) ?
C97 C102 . 1.543(16) ?
C98 H98A . 0.98 ?
C98 H98B . 0.98 ?
C98 H98C . 0.98 ?
C99 C100 . 1.518(17) ?
C99 H99 . 1.0 ?
C100 C101 . 1.534(16) ?
C100 H10C . 0.99 ?
C100 H10D . 0.99 ?
C101 C102 . 1.570(17) ?
C101 H10A . 0.99 ?
C101 H10B . 0.99 ?
C102 C103 . 1.518(15) ?
C102 H102 . 1.0 ?
C103 C104 . 1.517(16) ?
C103 C105 . 1.539(15) ?
C103 H103 . 1.0 ?
C104 H10G . 0.98 ?
C104 H10H . 0.98 ?
C104 H10I . 0.98 ?
C105 C106 . 1.522(15) ?
C105 H10E . 0.99 ?
C105 H10F . 0.99 ?
C106 C107 . 1.527(17) ?
C106 H10L . 0.99 ?
C106 H10M . 0.99 ?
C107 C108 . 1.502(16) ?
C107 H10J . 0.99 ?
C107 H10K . 0.99 ?
C108 C109 . 1.509(18) ?
C108 C110 . 1.518(17) ?
C108 H108 . 1.0 ?
C109 H10N . 0.98 ?
C109 H10O . 0.98 ?
C109 H10P . 0.98 ?
C110 H11D . 0.98 ?
C110 H11E . 0.98 ?
C110 H11F . 0.98 ?
C111 N12 . 1.139(16) ?
C111 C112 . 1.430(17) ?
C112 H11A . 0.98 ?
C112 H11B . 0.98 ?
C112 H11C . 0.98 ?
C57A N7A . 1.25(6) ?
C57A C58A . 1.49(5) ?
C57A H57A . 0.95 ?
C58A C59A . 1.31(6) ?
C58A H58A . 0.95 ?
C59A C60A . 1.01(5) ?
C59A H59A . 0.95 ?
C60A C61A . 1.61(6) ?
C60A H60A . 0.95 ?
C61A N7A . 1.30(5) ?
C61A C62A . 1.58(6) ?
C62A N8A . 1.35(6) ?
C62A C63A . 1.39(6) ?
C63A C64A . 1.21(6) ?
C63A H63A . 0.95 ?
C64A C65A . 1.37(8) ?
C64A H64A . 0.95 ?
C65A C66A . 1.41(7) ?
C65A H65A . 0.95 ?
C66A N8A . 1.22(5) ?
C66A C67A . 1.70(6) ?
C67A N9A . 1.30(5) ?
C67A C68A . 1.37(6) ?
C68A C69A . 1.21(5) ?
C68A H68A . 0.95 ?
C69A C70A . 1.50(6) ?
C69A H69A . 0.95 ?
C70A C71A . 1.45(6) ?
C70A H70A . 0.95 ?
C71A N9A . 1.25(4) ?
C71A H71A . 0.95 ?
F1 P1 . 1.551(9) ?
F2 P1 . 1.484(11) ?
F3 P1 . 1.578(8) ?
F4 P1 . 1.530(9) ?
F5 P1 . 1.544(9) ?
F6 P1 . 1.586(11) ?
F7 P2 . 1.635(12) ?
F8 P2 . 1.586(13) ?
F9 P2 . 1.625(12) ?
F10 P2 . 1.585(15) ?
F11 P2 . 1.516(10) ?
F12 P2 . 1.486(10) ?
F13 P3 . 1.583(8) ?
F14 P3 . 1.593(8) ?
F16 P3 . 1.591(9) ?
F17 P3 . 1.609(7) ?
F18 P3 . 1.574(9) ?
F19 P4 . 1.54(2) ?
F20 P4 . 1.616(14) ?
F21 P4 . 1.57(2) ?
F22 P4 . 1.73(2) ?
F23 P4 . 1.567(16) ?
F24 P4 . 1.631(13) ?
F19A F23A . 1.52(5) ?
F19A P4 . 1.63(5) ?
F20A P4 . 1.41(4) ?
F21A P4 . 1.64(3) ?
F22A P4 . 1.77(4) ?
F23A P4 . 1.68(3) ?
F24A P4 . 1.38(3) ?
N1 Ru1 . 2.083(10) ?
N2 Ru1 . 1.970(9) ?
N3 Ru1 . 2.057(9) ?
N4 Ru1 . 2.051(9) ?
N5 Ru1 . 2.036(9) ?
N6 Ru1 . 2.029(10) ?
N7 Ru2 . 2.031(18) ?
N8 Ru2 . 1.936(17) ?
N10 Ru2 . 2.020(10) ?
N10 Ru2A . 2.221(11) ?
N11 Ru2 . 2.011(10) ?
N11 Ru2A . 2.138(11) ?
N12 Ru2A . 2.009(12) ?
N12 Ru2 . 2.093(11) ?
N7A Ru2A . 2.06(5) ?
N8A Ru2A . 1.97(4) ?
N9A Ru2A . 2.10(3) ?
P3 F15 . 1.607(9) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 122.4(11) ?
N1 C1 H1 . . 118.8 ?
C2 C1 H1 . . 118.8 ?
C1 C2 C3 . . 118.5(11) ?
C1 C2 H2 . . 120.7 ?
C3 C2 H2 . . 120.7 ?
C4 C3 C2 . . 119.7(12) ?
C4 C3 H3 . . 120.2 ?
C2 C3 H3 . . 120.2 ?
C3 C4 C5 . . 119.6(12) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
C4 C5 N1 . . 121.6(11) ?
C4 C5 C6 . . 122.8(11) ?
N1 C5 C6 . . 115.6(10) ?
N2 C6 C7 . . 119.6(11) ?
N2 C6 C5 . . 114.0(10) ?
C7 C6 C5 . . 126.4(11) ?
C6 C7 C8 . . 117.9(11) ?
C6 C7 H7 . . 121.0 ?
C8 C7 H7 . . 121.0 ?
C9 C8 C7 . . 120.8(10) ?
C9 C8 H8 . . 119.6 ?
C7 C8 H8 . . 119.6 ?
C8 C9 C10 . . 120.3(12) ?
C8 C9 H9 . . 119.8 ?
C10 C9 H9 . . 119.8 ?
N2 C10 C9 . . 117.3(11) ?
N2 C10 C11 . . 113.4(9) ?
C9 C10 C11 . . 129.3(11) ?
C12 C11 N3 . . 120.6(11) ?
C12 C11 C10 . . 123.5(11) ?
N3 C11 C10 . . 115.8(10) ?
C11 C12 C13 . . 119.7(12) ?
C11 C12 H12 . . 120.1 ?
C13 C12 H12 . . 120.1 ?
C14 C13 C12 . . 118.3(12) ?
C14 C13 H13 . . 120.8 ?
C12 C13 H13 . . 120.8 ?
C15 C14 C13 . . 118.3(13) ?
C15 C14 H14 . . 120.8 ?
C13 C14 H14 . . 120.8 ?
N3 C15 C14 . . 125.6(12) ?
N3 C15 H15 . . 117.2 ?
C14 C15 H15 . . 117.2 ?
N4 C16 C17 . . 124.2(11) ?
N4 C16 H16 . . 117.9 ?
C17 C16 H16 . . 117.9 ?
C16 C17 C19 . . 116.7(11) ?
C16 C17 C18 . . 119.8(11) ?
C19 C17 C18 . . 123.5(10) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C20 C19 C17 . . 121.4(11) ?
C20 C19 H19 . . 119.3 ?
C17 C19 H19 . . 119.3 ?
C19 C20 C21 . . 118.7(10) ?
C19 C20 H20 . . 120.6 ?
C21 C20 H20 . . 120.6 ?
N4 C21 C20 . . 122.2(10) ?
N4 C21 C22 . . 114.2(9) ?
C20 C21 C22 . . 123.6(10) ?
N5 C22 C23 . . 120.2(10) ?
N5 C22 C21 . . 114.8(9) ?
C23 C22 C21 . . 124.9(10) ?
C24 C23 C22 . . 119.5(10) ?
C24 C23 H23 . . 120.2 ?
C22 C23 H23 . . 120.2 ?
C23 C24 C25 . . 120.7(10) ?
C23 C24 H24 . . 119.7 ?
C25 C24 H24 . . 119.7 ?
C24 C25 C26 . . 116.8(10) ?
C24 C25 C27 . . 121.8(10) ?
C26 C25 C27 . . 121.3(10) ?
N5 C26 C25 . . 122.7(10) ?
N5 C26 H26 . . 118.6 ?
C25 C26 H26 . . 118.6 ?
O1 C27 O2 . . 125.3(10) ?
O1 C27 C25 . . 121.7(10) ?
O2 C27 C25 . . 113.0(10) ?
O2 C28 C29 . . 106.0(9) ?
O2 C28 C33 . . 109.5(9) ?
C29 C28 C33 . . 110.4(10) ?
O2 C28 H28 . . 110.3 ?
C29 C28 H28 . . 110.3 ?
C33 C28 H28 . . 110.3 ?
C28 C29 C30 . . 108.6(9) ?
C28 C29 H29A . . 110.0 ?
C30 C29 H29A . . 110.0 ?
C28 C29 H29B . . 110.0 ?
C30 C29 H29B . . 110.0 ?
H29A C29 H29B . . 108.3 ?
C31 C30 C29 . . 114.0(9) ?
C31 C30 H30A . . 108.7 ?
C29 C30 H30A . . 108.7 ?
C31 C30 H30B . . 108.7 ?
C29 C30 H30B . . 108.7 ?
H30A C30 H30B . . 107.6 ?
C30 C31 C34 . . 108.6(9) ?
C30 C31 C32 . . 110.7(9) ?
C34 C31 C32 . . 109.7(9) ?
C30 C31 C38 . . 108.8(9) ?
C34 C31 C38 . . 107.9(9) ?
C32 C31 C38 . . 111.1(9) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C34 C33 C28 . . 110.9(9) ?
C34 C33 H33A . . 109.5 ?
C28 C33 H33A . . 109.5 ?
C34 C33 H33B . . 109.5 ?
C28 C33 H33B . . 109.5 ?
H33A C33 H33B . . 108.1 ?
C35 C34 C33 . . 121.5(11) ?
C35 C34 C31 . . 123.3(11) ?
C33 C34 C31 . . 115.1(10) ?
C34 C35 C36 . . 124.5(11) ?
C34 C35 H35 . . 117.7 ?
C36 C35 H35 . . 117.7 ?
C35 C36 C37 . . 113.6(10) ?
C35 C36 H36A . . 108.8 ?
C37 C36 H36A . . 108.8 ?
C35 C36 H36B . . 108.8 ?
C37 C36 H36B . . 108.8 ?
H36A C36 H36B . . 107.7 ?
C36 C37 C43 . . 112.3(10) ?
C36 C37 C38 . . 108.9(10) ?
C43 C37 C38 . . 110.9(9) ?
C36 C37 H37 . . 108.2 ?
C43 C37 H37 . . 108.2 ?
C38 C37 H37 . . 108.2 ?
C37 C38 C39 . . 114.8(10) ?
C37 C38 C31 . . 111.0(9) ?
C39 C38 C31 . . 112.0(9) ?
C37 C38 H38 . . 106.1 ?
C39 C38 H38 . . 106.1 ?
C31 C38 H38 . . 106.1 ?
C40 C39 C38 . . 112.7(10) ?
C40 C39 H39A . . 109.0 ?
C38 C39 H39A . . 109.0 ?
C40 C39 H39B . . 109.0 ?
C38 C39 H39B . . 109.0 ?
H39A C39 H39B . . 107.8 ?
C41 C40 C39 . . 110.7(10) ?
C41 C40 H40A . . 109.5 ?
C39 C40 H40A . . 109.5 ?
C41 C40 H40B . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 108.1 ?
C43 C41 C40 . . 106.9(9) ?
C43 C41 C42 . . 112.2(10) ?
C40 C41 C42 . . 111.0(9) ?
C43 C41 C46 . . 101.0(9) ?
C40 C41 C46 . . 116.6(9) ?
C42 C41 C46 . . 108.8(10) ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C44 C43 C37 . . 117.1(10) ?
C44 C43 C41 . . 104.6(10) ?
C37 C43 C41 . . 115.3(9) ?
C44 C43 H43 . . 106.4 ?
C37 C43 H43 . . 106.4 ?
C41 C43 H43 . . 106.4 ?
C43 C44 C45 . . 103.0(10) ?
C43 C44 H44A . . 111.2 ?
C45 C44 H44A . . 111.2 ?
C43 C44 H44B . . 111.2 ?
C45 C44 H44B . . 111.2 ?
H44A C44 H44B . . 109.1 ?
C46 C45 C44 . . 108.1(9) ?
C46 C45 H45A . . 110.1 ?
C44 C45 H45A . . 110.1 ?
C46 C45 H45B . . 110.1 ?
C44 C45 H45B . . 110.1 ?
H45A C45 H45B . . 108.4 ?
C45 C46 C47 . . 112.5(9) ?
C45 C46 C41 . . 102.1(9) ?
C47 C46 C41 . . 118.9(9) ?
C45 C46 H46 . . 107.6 ?
C47 C46 H46 . . 107.6 ?
C41 C46 H46 . . 107.6 ?
C48 C47 C49 . . 110.8(10) ?
C48 C47 C46 . . 112.4(9) ?
C49 C47 C46 . . 109.3(9) ?
C48 C47 H47 . . 108.1 ?
C49 C47 H47 . . 108.1 ?
C46 C47 H47 . . 108.1 ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C50 C49 C47 . . 114.7(9) ?
C50 C49 H49A . . 108.6 ?
C47 C49 H49A . . 108.6 ?
C50 C49 H49B . . 108.6 ?
C47 C49 H49B . . 108.6 ?
H49A C49 H49B . . 107.6 ?
C49 C50 C51 . . 112.2(10) ?
C49 C50 H50A . . 109.2 ?
C51 C50 H50A . . 109.2 ?
C49 C50 H50B . . 109.2 ?
C51 C50 H50B . . 109.2 ?
H50A C50 H50B . . 107.9 ?
C52 C51 C50 . . 114.5(11) ?
C52 C51 H51A . . 108.6 ?
C50 C51 H51A . . 108.6 ?
C52 C51 H51B . . 108.6 ?
C50 C51 H51B . . 108.6 ?
H51A C51 H51B . . 107.6 ?
C53 C52 C51 . . 111.2(10) ?
C53 C52 C54 . . 110.4(11) ?
C51 C52 C54 . . 107.1(11) ?
C53 C52 H52 . . 109.4 ?
C51 C52 H52 . . 109.4 ?
C54 C52 H52 . . 109.4 ?
C52 C53 H53A . . 109.5 ?
C52 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C52 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C52 C54 H54A . . 109.5 ?
C52 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C52 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
N6 C55 C56 . . 179.3(14) ?
C55 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C55 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
N7 C57 C58 . . 130.(2) ?
N7 C57 H57 . . 115.1 ?
C58 C57 H57 . . 115.1 ?
C57 C58 C59 . . 107.(2) ?
C57 C58 H58 . . 126.4 ?
C59 C58 H58 . . 126.4 ?
C60 C59 C58 . . 129.(2) ?
C60 C59 H59 . . 115.6 ?
C58 C59 H59 . . 115.6 ?
C59 C60 C61 . . 116.(2) ?
C59 C60 H60 . . 121.9 ?
C61 C60 H60 . . 121.9 ?
C60 C61 N7 . . 124.(2) ?
C60 C61 C62 . . 126.(2) ?
N7 C61 C62 . . 111.(2) ?
N8 C62 C61 . . 119.(2) ?
N8 C62 C63 . . 114.(2) ?
C61 C62 C63 . . 126.(3) ?
C64 C63 C62 . . 114.(2) ?
C64 C63 H63 . . 122.9 ?
C62 C63 H63 . . 122.9 ?
C63 C64 C65 . . 131.(3) ?
C63 C64 H64 . . 114.7 ?
C65 C64 H64 . . 114.7 ?
C64 C65 C66 . . 111.(2) ?
C64 C65 H65 . . 124.4 ?
C66 C65 H65 . . 124.4 ?
N8 C66 C65 . . 128.(2) ?
N8 C66 C67 . . 108.4(18) ?
C65 C66 C67 . . 124.(2) ?
N9 C67 C68 . . 123.(2) ?
N9 C67 C66 . . 114.(2) ?
C68 C67 C66 . . 123.(2) ?
C69 C68 C67 . . 118.(3) ?
C69 C68 H68 . . 121.2 ?
C67 C68 H68 . . 121.2 ?
C68 C69 C70 . . 123.(3) ?
C68 C69 H69 . . 118.5 ?
C70 C69 H69 . . 118.5 ?
C69 C70 C71 . . 115.(2) ?
C69 C70 H70 . . 122.4 ?
C71 C70 H70 . . 122.4 ?
N9 C71 C70 . . 129.(2) ?
N9 C71 H71 . . 115.7 ?
C70 C71 H71 . . 115.7 ?
N10 C72 C73 . . 122.8(12) ?
N10 C72 H72 . . 118.6 ?
C73 C72 H72 . . 118.6 ?
C75 C73 C72 . . 118.8(12) ?
C75 C73 C74 . . 121.7(13) ?
C72 C73 C74 . . 119.5(13) ?
C73 C74 H74A . . 109.5 ?
C73 C74 H74B . . 109.5 ?
H74A C74 H74B . . 109.5 ?
C73 C74 H74C . . 109.5 ?
H74A C74 H74C . . 109.5 ?
H74B C74 H74C . . 109.5 ?
C73 C75 C76 . . 119.8(12) ?
C73 C75 H75 . . 120.1 ?
C76 C75 H75 . . 120.1 ?
C75 C76 C77 . . 120.3(11) ?
C75 C76 H76 . . 119.8 ?
C77 C76 H76 . . 119.8 ?
N10 C77 C76 . . 119.0(10) ?
N10 C77 C78 . . 116.1(10) ?
C76 C77 C78 . . 124.9(10) ?
N11 C78 C79 . . 121.1(11) ?
N11 C78 C77 . . 114.3(10) ?
C79 C78 C77 . . 124.5(11) ?
C78 C79 C80 . . 119.8(11) ?
C78 C79 H79 . . 120.1 ?
C80 C79 H79 . . 120.1 ?
C81 C80 C79 . . 119.1(11) ?
C81 C80 H80 . . 120.4 ?
C79 C80 H80 . . 120.4 ?
C82 C81 C80 . . 118.3(11) ?
C82 C81 C83 . . 122.3(11) ?
C80 C81 C83 . . 119.4(11) ?
N11 C82 C81 . . 122.4(12) ?
N11 C82 H82 . . 118.8 ?
C81 C82 H82 . . 118.8 ?
O3 C83 O4 . . 123.7(11) ?
O3 C83 C81 . . 125.0(11) ?
O4 C83 C81 . . 111.2(10) ?
O4 C84 C85 . . 109.7(9) ?
O4 C84 C89 . . 108.4(9) ?
C85 C84 C89 . . 112.0(11) ?
O4 C84 H84 . . 108.9 ?
C85 C84 H84 . . 108.9 ?
C89 C84 H84 . . 108.9 ?
C84 C85 C86 . . 109.2(10) ?
C84 C85 H85A . . 109.8 ?
C86 C85 H85A . . 109.8 ?
C84 C85 H85B . . 109.8 ?
C86 C85 H85B . . 109.8 ?
H85A C85 H85B . . 108.3 ?
C87 C86 C85 . . 114.1(10) ?
C87 C86 H86A . . 108.7 ?
C85 C86 H86A . . 108.7 ?
C87 C86 H86B . . 108.7 ?
C85 C86 H86B . . 108.7 ?
H86A C86 H86B . . 107.6 ?
C88 C87 C90 . . 108.8(10) ?
C88 C87 C86 . . 111.1(10) ?
C90 C87 C86 . . 107.6(9) ?
C88 C87 C94 . . 111.3(9) ?
C90 C87 C94 . . 109.4(9) ?
C86 C87 C94 . . 108.5(9) ?
C87 C88 H88A . . 109.5 ?
C87 C88 H88B . . 109.5 ?
H88A C88 H88B . . 109.5 ?
C87 C88 H88C . . 109.5 ?
H88A C88 H88C . . 109.5 ?
H88B C88 H88C . . 109.5 ?
C90 C89 C84 . . 109.3(10) ?
C90 C89 H89A . . 109.8 ?
C84 C89 H89A . . 109.8 ?
C90 C89 H89B . . 109.8 ?
C84 C89 H89B . . 109.8 ?
H89A C89 H89B . . 108.3 ?
C91 C90 C89 . . 118.9(12) ?
C91 C90 C87 . . 123.1(11) ?
C89 C90 C87 . . 117.9(10) ?
C90 C91 C92 . . 124.4(12) ?
C90 C91 H91 . . 117.8 ?
C92 C91 H91 . . 117.8 ?
C93 C92 C91 . . 111.5(10) ?
C93 C92 H92A . . 109.3 ?
C91 C92 H92A . . 109.3 ?
C93 C92 H92B . . 109.3 ?
C91 C92 H92B . . 109.3 ?
H92A C92 H92B . . 108.0 ?
C92 C93 C94 . . 111.0(10) ?
C92 C93 C99 . . 111.4(9) ?
C94 C93 C99 . . 109.7(10) ?
C92 C93 H93 . . 108.2 ?
C94 C93 H93 . . 108.2 ?
C99 C93 H93 . . 108.2 ?
C93 C94 C95 . . 114.5(10) ?
C93 C94 C87 . . 111.4(10) ?
C95 C94 C87 . . 110.7(9) ?
C93 C94 H94 . . 106.6 ?
C95 C94 H94 . . 106.6 ?
C87 C94 H94 . . 106.6 ?
C94 C95 C96 . . 114.6(10) ?
C94 C95 H95A . . 108.6 ?
C96 C95 H95A . . 108.6 ?
C94 C95 H95B . . 108.6 ?
C96 C95 H95B . . 108.6 ?
H95A C95 H95B . . 107.6 ?
C97 C96 C95 . . 110.4(10) ?
C97 C96 H96A . . 109.6 ?
C95 C96 H96A . . 109.6 ?
C97 C96 H96B . . 109.6 ?
C95 C96 H96B . . 109.6 ?
H96A C96 H96B . . 108.1 ?
C96 C97 C98 . . 111.7(10) ?
C96 C97 C99 . . 107.8(10) ?
C98 C97 C99 . . 110.5(10) ?
C96 C97 C102 . . 116.5(10) ?
C98 C97 C102 . . 108.6(10) ?
C99 C97 C102 . . 101.2(9) ?
C97 C98 H98A . . 109.5 ?
C97 C98 H98B . . 109.5 ?
H98A C98 H98B . . 109.5 ?
C97 C98 H98C . . 109.5 ?
H98A C98 H98C . . 109.5 ?
H98B C98 H98C . . 109.5 ?
C100 C99 C93 . . 118.2(10) ?
C100 C99 C97 . . 104.4(9) ?
C93 C99 C97 . . 113.7(9) ?
C100 C99 H99 . . 106.6 ?
C93 C99 H99 . . 106.6 ?
C97 C99 H99 . . 106.6 ?
C99 C100 C101 . . 104.7(10) ?
C99 C100 H10C . . 110.8 ?
C101 C100 H10C . . 110.8 ?
C99 C100 H10D . . 110.8 ?
C101 C100 H10D . . 110.8 ?
H10C C100 H10D . . 108.9 ?
C100 C101 C102 . . 106.3(10) ?
C100 C101 H10A . . 110.5 ?
C102 C101 H10A . . 110.5 ?
C100 C101 H10B . . 110.5 ?
C102 C101 H10B . . 110.5 ?
H10A C101 H10B . . 108.7 ?
C103 C102 C97 . . 119.6(10) ?
C103 C102 C101 . . 113.5(10) ?
C97 C102 C101 . . 104.0(9) ?
C103 C102 H102 . . 106.3 ?
C97 C102 H102 . . 106.3 ?
C101 C102 H102 . . 106.3 ?
C104 C103 C102 . . 114.0(10) ?
C104 C103 C105 . . 109.9(9) ?
C102 C103 C105 . . 111.9(9) ?
C104 C103 H103 . . 106.9 ?
C102 C103 H103 . . 106.9 ?
C105 C103 H103 . . 106.9 ?
C103 C104 H10G . . 109.5 ?
C103 C104 H10H . . 109.5 ?
H10G C104 H10H . . 109.5 ?
C103 C104 H10I . . 109.5 ?
H10G C104 H10I . . 109.5 ?
H10H C104 H10I . . 109.5 ?
C106 C105 C103 . . 115.0(10) ?
C106 C105 H10E . . 108.5 ?
C103 C105 H10E . . 108.5 ?
C106 C105 H10F . . 108.5 ?
C103 C105 H10F . . 108.5 ?
H10E C105 H10F . . 107.5 ?
C105 C106 C107 . . 112.0(10) ?
C105 C106 H10L . . 109.2 ?
C107 C106 H10L . . 109.2 ?
C105 C106 H10M . . 109.2 ?
C107 C106 H10M . . 109.2 ?
H10L C106 H10M . . 107.9 ?
C108 C107 C106 . . 115.0(10) ?
C108 C107 H10J . . 108.5 ?
C106 C107 H10J . . 108.5 ?
C108 C107 H10K . . 108.5 ?
C106 C107 H10K . . 108.5 ?
H10J C107 H10K . . 107.5 ?
C107 C108 C109 . . 114.2(11) ?
C107 C108 C110 . . 111.9(11) ?
C109 C108 C110 . . 112.2(10) ?
C107 C108 H108 . . 105.9 ?
C109 C108 H108 . . 105.9 ?
C110 C108 H108 . . 105.9 ?
C108 C109 H10N . . 109.5 ?
C108 C109 H10O . . 109.5 ?
H10N C109 H10O . . 109.5 ?
C108 C109 H10P . . 109.5 ?
H10N C109 H10P . . 109.5 ?
H10O C109 H10P . . 109.5 ?
C108 C110 H11D . . 109.5 ?
C108 C110 H11E . . 109.5 ?
H11D C110 H11E . . 109.5 ?
C108 C110 H11F . . 109.5 ?
H11D C110 H11F . . 109.5 ?
H11E C110 H11F . . 109.5 ?
N12 C111 C112 . . 177.6(14) ?
C111 C112 H11A . . 109.5 ?
C111 C112 H11B . . 109.5 ?
H11A C112 H11B . . 109.5 ?
C111 C112 H11C . . 109.5 ?
H11A C112 H11C . . 109.5 ?
H11B C112 H11C . . 109.5 ?
N7A C57A C58A . . 125.(4) ?
N7A C57A H57A . . 117.7 ?
C58A C57A H57A . . 117.7 ?
C59A C58A C57A . . 113.(4) ?
C59A C58A H58A . . 123.3 ?
C57A C58A H58A . . 123.3 ?
C60A C59A C58A . . 125.(6) ?
C60A C59A H59A . . 117.7 ?
C58A C59A H59A . . 117.7 ?
C59A C60A C61A . . 126.(5) ?
C59A C60A H60A . . 117.0 ?
C61A C60A H60A . . 117.0 ?
N7A C61A C62A . . 112.(4) ?
N7A C61A C60A . . 112.(4) ?
C62A C61A C60A . . 136.(3) ?
N8A C62A C63A . . 124.(5) ?
N8A C62A C61A . . 117.(4) ?
C63A C62A C61A . . 119.(4) ?
C64A C63A C62A . . 111.(5) ?
C64A C63A H63A . . 124.5 ?
C62A C63A H63A . . 124.5 ?
C63A C64A C65A . . 131.(6) ?
C63A C64A H64A . . 114.5 ?
C65A C64A H64A . . 114.5 ?
C64A C65A C66A . . 112.(6) ?
C64A C65A H65A . . 123.9 ?
C66A C65A H65A . . 123.9 ?
N8A C66A C65A . . 122.(5) ?
N8A C66A C67A . . 108.(3) ?
C65A C66A C67A . . 130.(4) ?
N9A C67A C68A . . 134.(4) ?
N9A C67A C66A . . 111.(3) ?
C68A C67A C66A . . 115.(4) ?
C69A C68A C67A . . 111.(4) ?
C69A C68A H68A . . 124.6 ?
C67A C68A H68A . . 124.6 ?
C68A C69A C70A . . 126.(4) ?
C68A C69A H69A . . 116.9 ?
C70A C69A H69A . . 116.9 ?
C71A C70A C69A . . 111.(4) ?
C71A C70A H70A . . 124.7 ?
C69A C70A H70A . . 124.7 ?
N9A C71A C70A . . 125.(4) ?
N9A C71A H71A . . 117.7 ?
C70A C71A H71A . . 117.7 ?
F23A F19A P4 . . 64.(2) ?
F19A F23A P4 . . 61.(2) ?
C1 N1 C5 . . 118.2(10) ?
C1 N1 Ru1 . . 129.4(8) ?
C5 N1 Ru1 . . 112.2(7) ?
C10 N2 C6 . . 123.9(10) ?
C10 N2 Ru1 . . 118.1(8) ?
C6 N2 Ru1 . . 117.7(8) ?
C15 N3 C11 . . 117.3(10) ?
C15 N3 Ru1 . . 129.7(8) ?
C11 N3 Ru1 . . 112.6(7) ?
C16 N4 C21 . . 116.7(10) ?
C16 N4 Ru1 . . 127.1(8) ?
C21 N4 Ru1 . . 115.6(7) ?
C26 N5 C22 . . 119.9(10) ?
C26 N5 Ru1 . . 124.3(8) ?
C22 N5 Ru1 . . 115.7(8) ?
C55 N6 Ru1 . . 164.8(10) ?
C57 N7 C61 . . 114.2(18) ?
C57 N7 Ru2 . . 131.8(14) ?
C61 N7 Ru2 . . 113.5(16) ?
C66 N8 C62 . . 122.(2) ?
C66 N8 Ru2 . . 123.6(16) ?
C62 N8 Ru2 . . 114.3(18) ?
C71 N9 C67 . . 113.(2) ?
C72 N10 C77 . . 119.3(11) ?
C72 N10 Ru2 . . 128.0(9) ?
C77 N10 Ru2 . . 112.3(8) ?
C72 N10 Ru2A . . 125.1(9) ?
C77 N10 Ru2A . . 115.4(8) ?
C82 N11 C78 . . 119.2(10) ?
C82 N11 Ru2 . . 125.8(8) ?
C78 N11 Ru2 . . 114.4(8) ?
C82 N11 Ru2A . . 120.6(8) ?
C78 N11 Ru2A . . 120.1(8) ?
C111 N12 Ru2A . . 158.0(13) ?
C111 N12 Ru2 . . 170.9(12) ?
C57A N7A C61A . . 119.(5) ?
C57A N7A Ru2A . . 126.(3) ?
C61A N7A Ru2A . . 115.(4) ?
C66A N8A C62A . . 119.(4) ?
C66A N8A Ru2A . . 127.(3) ?
C62A N8A Ru2A . . 113.(3) ?
C71A N9A C67A . . 113.(3) ?
C71A N9A Ru2A . . 129.(3) ?
C67A N9A Ru2A . . 117.(3) ?
C27 O2 C28 . . 116.6(9) ?
C83 O4 C84 . . 118.8(9) ?
F2 P1 F4 . . 92.4(8) ?
F2 P1 F5 . . 90.7(8) ?
F4 P1 F5 . . 92.2(5) ?
F2 P1 F1 . . 89.3(8) ?
F4 P1 F1 . . 178.3(8) ?
F5 P1 F1 . . 87.9(5) ?
F2 P1 F3 . . 91.5(7) ?
F4 P1 F3 . . 86.6(5) ?
F5 P1 F3 . . 177.5(7) ?
F1 P1 F3 . . 93.2(5) ?
F2 P1 F6 . . 175.9(11) ?
F4 P1 F6 . . 91.2(9) ?
F5 P1 F6 . . 91.2(8) ?
F1 P1 F6 . . 87.1(9) ?
F3 P1 F6 . . 86.7(6) ?
F12 P2 F11 . . 98.7(12) ?
F12 P2 F10 . . 89.0(7) ?
F11 P2 F10 . . 86.6(7) ?
F12 P2 F8 . . 97.6(12) ?
F11 P2 F8 . . 162.0(8) ?
F10 P2 F8 . . 86.1(8) ?
F12 P2 F9 . . 175.2(11) ?
F11 P2 F9 . . 84.3(7) ?
F10 P2 F9 . . 87.4(7) ?
F8 P2 F9 . . 79.0(7) ?
F12 P2 F7 . . 89.8(7) ?
F11 P2 F7 . . 93.6(7) ?
F10 P2 F7 . . 178.8(6) ?
F8 P2 F7 . . 94.1(7) ?
F9 P2 F7 . . 93.9(6) ?
F18 P3 F13 . . 90.3(5) ?
F18 P3 F16 . . 89.2(6) ?
F13 P3 F16 . . 179.5(6) ?
F18 P3 F14 . . 90.8(5) ?
F13 P3 F14 . . 89.4(5) ?
F16 P3 F14 . . 90.6(5) ?
F18 P3 F15 . . 179.4(6) ?
F13 P3 F15 . . 89.2(5) ?
F16 P3 F15 . . 91.3(6) ?
F14 P3 F15 . . 88.8(5) ?
F18 P3 F17 . . 89.4(4) ?
F13 P3 F17 . . 90.0(4) ?
F16 P3 F17 . . 90.0(5) ?
F14 P3 F17 . . 179.4(5) ?
F15 P3 F17 . . 91.0(5) ?
F24A P4 F20A . . 85.(2) ?
F19 P4 F23 . . 85.7(10) ?
F19 P4 F21 . . 97.0(11) ?
F23 P4 F21 . . 87.1(9) ?
F19 P4 F20 . . 111.9(10) ?
F23 P4 F20 . . 162.4(9) ?
F21 P4 F20 . . 90.8(9) ?
F24A P4 F19A . . 88.(2) ?
F20A P4 F19A . . 126.(2) ?
F19 P4 F24 . . 85.3(9) ?
F23 P4 F24 . . 92.9(7) ?
F21 P4 F24 . . 177.7(10) ?
F20 P4 F24 . . 88.6(7) ?
F24A P4 F21A . . 157.(2) ?
F20A P4 F21A . . 93.9(19) ?
F19A P4 F21A . . 110.(2) ?
F24A P4 F23A . . 98.1(18) ?
F20A P4 F23A . . 176.6(18) ?
F19A P4 F23A . . 54.7(18) ?
F21A P4 F23A . . 82.8(15) ?
F19 P4 F22 . . 166.5(11) ?
F23 P4 F22 . . 83.0(9) ?
F21 P4 F22 . . 90.0(11) ?
F20 P4 F22 . . 79.5(8) ?
F24 P4 F22 . . 87.7(8) ?
F24A P4 F22A . . 68.(2) ?
F20A P4 F22A . . 100.(2) ?
F19A P4 F22A . . 126.(2) ?
F21A P4 F22A . . 89.7(18) ?
F23A P4 F22A . . 80.9(16) ?
N2 Ru1 N6 . . 91.7(4) ?
N2 Ru1 N5 . . 94.2(4) ?
N6 Ru1 N5 . . 172.3(4) ?
N2 Ru1 N4 . . 171.7(4) ?
N6 Ru1 N4 . . 95.7(3) ?
N5 Ru1 N4 . . 78.7(4) ?
N2 Ru1 N3 . . 79.9(4) ?
N6 Ru1 N3 . . 83.9(3) ?
N5 Ru1 N3 . . 92.2(3) ?
N4 Ru1 N3 . . 104.4(4) ?
N2 Ru1 N1 . . 80.0(4) ?
N6 Ru1 N1 . . 96.0(4) ?
N5 Ru1 N1 . . 90.0(4) ?
N4 Ru1 N1 . . 95.5(4) ?
N3 Ru1 N1 . . 160.0(3) ?
N8 Ru2 N11 . . 92.5(6) ?
N8 Ru2 N10 . . 172.6(6) ?
N11 Ru2 N10 . . 81.1(4) ?
N8 Ru2 N7 . . 81.8(8) ?
N11 Ru2 N7 . . 90.5(6) ?
N10 Ru2 N7 . . 101.9(6) ?
N8 Ru2 N12 . . 89.3(6) ?
N11 Ru2 N12 . . 171.6(5) ?
N10 Ru2 N12 . . 97.5(4) ?
N7 Ru2 N12 . . 81.7(6) ?
N8A Ru2A N12 . . 91.9(9) ?
N8A Ru2A N7A . . 83.0(15) ?
N12 Ru2A N7A . . 92.7(10) ?
N8A Ru2A N9A . . 76.8(12) ?
N12 Ru2A N9A . . 89.8(7) ?
N7A Ru2A N9A . . 159.7(13) ?
N8A Ru2A N11 . . 100.0(9) ?
N12 Ru2A N11 . . 161.6(6) ?
N7A Ru2A N11 . . 102.7(9) ?
N9A Ru2A N11 . . 79.4(6) ?
N8A Ru2A N10 . . 174.0(9) ?
N12 Ru2A N10 . . 93.9(5) ?
N7A Ru2A N10 . . 98.6(11) ?
N9A Ru2A N10 . . 101.3(7) ?
N11 Ru2A N10 . . 73.9(4) ?



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.138 0.322 0.433 75 17 ' '
2 0.589 0.010 0.095 49 16 ' '
3 0.583 0.900 0.825 7 1 ' '
_platon_squeeze_details          ?
