# 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_e17mkw7
_database_code_depnum_ccdc_archive 'CCDC 1882150'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2018-11-30 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;
_audit_creation_date             2017-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H75 N4 O Ru Zn, C32 H12 B F24'
_chemical_formula_sum            'C88 H87 B F24 N4 O Ru Zn'
_chemical_formula_weight         1849.86
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'red block'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.4346(4)
_cell_length_b                   21.1397(5)
_cell_length_c                   24.5462(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8527.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22592
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      27.3550
_cell_measurement_theta_min      3.8250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3784
_exptl_crystal_size_max          0.528
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.378
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            77177
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.334
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                16228
_reflns_number_total             19171
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Flack x determined using 6199 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         19171
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.089
_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)+(0.0462P)²+10.8415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1206
_refine_special_details          
;
The asymmetric unit in this structure comprises one cation and one anion. The 
hydrogens attached to C55 in the former were located and refined subject 
to being a distance of 0.98Å from the parent carbon and equidistant 
from each other. F7, F8 and F9 were disordered over 2 sites in the anion. 
The C-F distances were restrained to being similar for these partial 
occupancy fluorine atoms, and the F...F distances within each disordered 
component, were restrained to being analogous. ADP restraints were 
also included for the disordered fluorine atoms.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F7A-F8A \\sim F9A-F8A \\sim F7-F9 \\sim F7-F8 \\sim F9-F8
 with sigma of 0.04
 C80-F7A \\sim C80-F9A \\sim C80-F7 \\sim C80-F9 \\sim C80-F8 \\sim C80-F8A
 with sigma of 0.02
 C55-H55A \\sim C55-H55C \\sim C55-H55B
 with sigma of 0.005
 H55A-H55B \\sim H55B-H55C \\sim H55C-H55A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F7 \\sim F8 \\sim F9 \\sim F7A \\sim F8A \\sim F9A: within 2A with sigma of
0.03 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: F7(0.7) F8(0.7) F9(0.7) F7A(0.3) F8A(0.3) F9A(0.3)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C23(H23), C26(H26), C38(H38), C41(H41), C50(H50), C53(H53)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C46(H46), C47(H47), C48(H48),
  C59(H59), C61(H61), C63(H63), C67(H67), C69(H69), C71(H71), C75(H75),
 C77(H77), C79(H79), C83(H83), C85(H85), C87(H87)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,
 H54C), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.26114(2) 0.95291(2) 0.60769(2) 0.02197(10) Uani 1 1 d . . . . .
H55A H 0.189(2) 0.914(2) 0.5536(16) 0.017(14) Uiso 1 1 d D . . . .
H55B H 0.286(2) 0.899(2) 0.5351(19) 0.025(15) Uiso 1 1 d D . . . .
Zn1 Zn 0.16294(4) 1.00947(4) 0.66118(3) 0.03643(18) Uani 1 1 d . . . . .
O1 O 0.3572(3) 0.9991(2) 0.70256(18) 0.0444(11) Uani 1 1 d . . . . .
N1 N 0.2072(3) 0.8510(2) 0.69344(18) 0.0236(10) Uani 1 1 d . . . . .
N2 N 0.3121(3) 0.8162(2) 0.65018(18) 0.0252(10) Uani 1 1 d . . . . .
N3 N 0.3047(3) 1.0876(2) 0.56055(18) 0.0226(9) Uani 1 1 d . . . . .
N4 N 0.1939(3) 1.0542(2) 0.52401(17) 0.0231(9) Uani 1 1 d . . . . .
C1 C 0.2601(3) 0.8666(2) 0.65195(19) 0.0215(10) Uani 1 1 d . . . . .
C2 C 0.2941(4) 0.7717(3) 0.6902(2) 0.0315(13) Uani 1 1 d . . . . .
H2 H 0.3223 0.7345 0.6971 0.038 Uiso 1 1 calc R . . . .
C3 C 0.2280(4) 0.7930(3) 0.7168(2) 0.0283(12) Uani 1 1 d . . . . .
H3 H 0.2013 0.7729 0.7454 0.034 Uiso 1 1 calc R . . . .
C4 C 0.3766(3) 0.8065(3) 0.6110(2) 0.0269(11) Uani 1 1 d . . . . .
C5 C 0.4546(4) 0.8285(3) 0.6233(2) 0.0343(14) Uani 1 1 d . . . . .
C6 C 0.5157(4) 0.8165(4) 0.5851(3) 0.0433(17) Uani 1 1 d . . . . .
H6 H 0.5684 0.8306 0.5918 0.052 Uiso 1 1 calc R . . . .
C7 C 0.4990(5) 0.7843(4) 0.5377(3) 0.0512(19) Uani 1 1 d . . . . .
H7 H 0.5401 0.7781 0.5122 0.061 Uiso 1 1 calc R . . . .
C8 C 0.4222(4) 0.7610(3) 0.5274(3) 0.0436(17) Uani 1 1 d . . . . .
H8 H 0.4124 0.7390 0.4953 0.052 Uiso 1 1 calc R . . . .
C9 C 0.3587(4) 0.7701(3) 0.5645(2) 0.0317(13) Uani 1 1 d . . . . .
C10 C 0.2759(4) 0.7405(3) 0.5541(3) 0.0388(15) Uani 1 1 d . . . . .
H10 H 0.2345 0.7674 0.5712 0.047 Uiso 1 1 calc R . . . .
C11 C 0.2549(5) 0.7340(3) 0.4935(3) 0.0507(18) Uani 1 1 d . . . . .
H11A H 0.2882 0.7016 0.4775 0.076 Uiso 1 1 calc GR . . . .
H11B H 0.2647 0.7735 0.4754 0.076 Uiso 1 1 calc GR . . . .
H11C H 0.1986 0.7227 0.4898 0.076 Uiso 1 1 calc GR . . . .
C12 C 0.2712(5) 0.6748(3) 0.5805(3) 0.0525(19) Uani 1 1 d . . . . .
H12A H 0.3131 0.6482 0.5657 0.079 Uiso 1 1 calc GR . . . .
H12B H 0.2190 0.6563 0.5731 0.079 Uiso 1 1 calc GR . . . .
H12C H 0.2786 0.6787 0.6192 0.079 Uiso 1 1 calc GR . . . .
C13 C 0.4756(4) 0.8585(3) 0.6773(3) 0.0381(15) Uani 1 1 d . . . . .
H13 H 0.4246 0.8702 0.6954 0.046 Uiso 1 1 calc R . . . .
C14 C 0.5270(5) 0.9179(4) 0.6722(3) 0.0517(19) Uani 1 1 d . . . . .
H14A H 0.5782 0.9075 0.6556 0.078 Uiso 1 1 calc GR . . . .
H14B H 0.5364 0.9354 0.7078 0.078 Uiso 1 1 calc GR . . . .
H14C H 0.4990 0.9483 0.6501 0.078 Uiso 1 1 calc GR . . . .
C15 C 0.5187(5) 0.8079(4) 0.7130(3) 0.054(2) Uani 1 1 d . . . . .
H15A H 0.5662 0.7927 0.6945 0.081 Uiso 1 1 calc GR . . . .
H15B H 0.4821 0.7733 0.7195 0.081 Uiso 1 1 calc GR . . . .
H15C H 0.5343 0.8264 0.7472 0.081 Uiso 1 1 calc GR . . . .
C16 C 0.1352(3) 0.8851(3) 0.7106(2) 0.0234(11) Uani 1 1 d . . . . .
C18 C 0.0643(4) 0.9413(3) 0.7798(2) 0.0315(13) Uani 1 1 d . . . . .
H18 H 0.0625 0.9603 0.8139 0.038 Uiso 1 1 calc R . . . .
C19 C -0.0041(3) 0.9419(3) 0.7476(2) 0.0312(13) Uani 1 1 d . . . . .
H19 H -0.0512 0.9615 0.7600 0.037 Uiso 1 1 calc R . . . .
C20 C -0.0031(4) 0.9137(3) 0.6969(2) 0.0301(13) Uani 1 1 d . . . . .
H20 H -0.0496 0.9147 0.6753 0.036 Uiso 1 1 calc R . . . .
C21 C 0.0666(3) 0.8835(3) 0.6776(2) 0.0242(11) Uani 1 1 d . . . . .
C22 C 0.1370(3) 0.9128(3) 0.7624(2) 0.0270(12) Uani 1 1 d . . . . .
C23 C 0.2115(4) 0.9124(3) 0.7991(2) 0.0351(14) Uani 1 1 d . . . . .
H23 H 0.2576 0.8959 0.7782 0.042 Uiso 1 1 calc R . . . .
C24 C 0.2331(4) 0.9786(4) 0.8188(3) 0.0528(19) Uani 1 1 d . . . . .
H24A H 0.2493 1.0040 0.7883 0.079 Uiso 1 1 calc GR . . . .
H24B H 0.2770 0.9761 0.8445 0.079 Uiso 1 1 calc GR . . . .
H24C H 0.1865 0.9973 0.8360 0.079 Uiso 1 1 calc GR . . . .
C25 C 0.1977(5) 0.8686(4) 0.8486(3) 0.054(2) Uani 1 1 d . . . . .
H25A H 0.1548 0.8854 0.8709 0.081 Uiso 1 1 calc GR . . . .
H25B H 0.2469 0.8659 0.8696 0.081 Uiso 1 1 calc GR . . . .
H25C H 0.1828 0.8271 0.8361 0.081 Uiso 1 1 calc GR . . . .
C26 C 0.0651(4) 0.8470(3) 0.6242(2) 0.0303(13) Uani 1 1 d . . . . .
H26 H 0.1205 0.8477 0.6094 0.036 Uiso 1 1 calc R . . . .
C27 C 0.0434(5) 0.7787(3) 0.6344(3) 0.0446(17) Uani 1 1 d . . . . .
H27A H 0.0774 0.7620 0.6627 0.067 Uiso 1 1 calc GR . . . .
H27B H 0.0515 0.7547 0.6016 0.067 Uiso 1 1 calc GR . . . .
H27C H -0.0126 0.7758 0.6453 0.067 Uiso 1 1 calc GR . . . .
C28 C 0.0089(4) 0.8763(3) 0.5812(3) 0.0431(16) Uani 1 1 d . . . . .
H28A H -0.0465 0.8740 0.5936 0.065 Uiso 1 1 calc GR . . . .
H28B H 0.0142 0.8534 0.5476 0.065 Uiso 1 1 calc GR . . . .
H28C H 0.0237 0.9197 0.5756 0.065 Uiso 1 1 calc GR . . . .
C29 C 0.2526(3) 1.0370(2) 0.56193(19) 0.0215(10) Uani 1 1 d . . . . .
C30 C 0.2815(3) 1.1327(3) 0.5232(2) 0.0290(13) Uani 1 1 d . . . . .
H30 H 0.3087 1.1701 0.5153 0.035 Uiso 1 1 calc R . . . .
C31 C 0.2125(3) 1.1123(3) 0.5006(2) 0.0292(12) Uani 1 1 d . . . . .
H31 H 0.1824 1.1331 0.4740 0.035 Uiso 1 1 calc R . . . .
C32 C 0.3798(3) 1.0937(3) 0.5903(2) 0.0228(11) Uani 1 1 d . . . . .
C33 C 0.3813(4) 1.1310(3) 0.6377(2) 0.0287(12) Uani 1 1 d . . . . .
C34 C 0.4562(4) 1.1394(3) 0.6624(3) 0.0408(15) Uani 1 1 d . . . . .
H34 H 0.4596 1.1639 0.6938 0.049 Uiso 1 1 calc R . . . .
C35 C 0.5270(4) 1.1120(4) 0.6414(3) 0.0516(19) Uani 1 1 d . . . . .
H35 H 0.5765 1.1175 0.6591 0.062 Uiso 1 1 calc R . . . .
C36 C 0.5229(4) 1.0767(4) 0.5943(3) 0.0457(18) Uani 1 1 d . . . . .
H36 H 0.5702 1.0587 0.5804 0.055 Uiso 1 1 calc R . . . .
C37 C 0.4501(4) 1.0672(3) 0.5671(2) 0.0321(13) Uani 1 1 d . . . . .
C38 C 0.4476(4) 1.0316(3) 0.5128(2) 0.0363(15) Uani 1 1 d . . . . .
H38 H 0.3913 1.0322 0.4997 0.044 Uiso 1 1 calc R . . . .
C39 C 0.4997(5) 1.0654(4) 0.4707(3) 0.062(2) Uani 1 1 d . . . . .
H39A H 0.4810 1.1081 0.4666 0.093 Uiso 1 1 calc GR . . . .
H39B H 0.4957 1.0438 0.4364 0.093 Uiso 1 1 calc GR . . . .
H39C H 0.5554 1.0656 0.4826 0.093 Uiso 1 1 calc GR . . . .
C40 C 0.4719(7) 0.9629(4) 0.5210(3) 0.072(3) Uani 1 1 d . . . . .
H40A H 0.5273 0.9609 0.5332 0.109 Uiso 1 1 calc GR . . . .
H40B H 0.4665 0.9405 0.4872 0.109 Uiso 1 1 calc GR . . . .
H40C H 0.4371 0.9440 0.5479 0.109 Uiso 1 1 calc GR . . . .
C41 C 0.3065(4) 1.1634(3) 0.6596(3) 0.0333(13) Uani 1 1 d . . . . .
H41 H 0.2589 1.1436 0.6427 0.040 Uiso 1 1 calc R . . . .
C42 C 0.3065(5) 1.2327(3) 0.6441(3) 0.056(2) Uani 1 1 d . . . . .
H42A H 0.2533 1.2501 0.6500 0.084 Uiso 1 1 calc GR . . . .
H42B H 0.3207 1.2369 0.6063 0.084 Uiso 1 1 calc GR . . . .
H42C H 0.3455 1.2549 0.6660 0.084 Uiso 1 1 calc GR . . . .
C43 C 0.2981(5) 1.1569(3) 0.7209(3) 0.0455(17) Uani 1 1 d . . . . .
H43A H 0.3028 1.1131 0.7309 0.068 Uiso 1 1 calc GR . . . .
H43B H 0.2459 1.1726 0.7321 0.068 Uiso 1 1 calc GR . . . .
H43C H 0.3403 1.1808 0.7385 0.068 Uiso 1 1 calc GR . . . .
C44 C 0.1220(3) 1.0207(3) 0.5062(2) 0.0266(12) Uani 1 1 d . . . . .
C45 C 0.0453(3) 1.0480(3) 0.5158(2) 0.0328(13) Uani 1 1 d . . . . .
C46 C -0.0219(4) 1.0184(3) 0.4919(2) 0.0381(15) Uani 1 1 d . . . . .
H46 H -0.0734 1.0356 0.4971 0.046 Uiso 1 1 calc R . . . .
C47 C -0.0140(4) 0.9648(3) 0.4608(2) 0.0395(16) Uani 1 1 d . . . . .
H47 H -0.0597 0.9459 0.4455 0.047 Uiso 1 1 calc R . . . .
C48 C 0.0627(4) 0.9388(3) 0.4522(2) 0.0401(16) Uani 1 1 d . . . . .
H48 H 0.0677 0.9024 0.4312 0.048 Uiso 1 1 calc R . . . .
C49 C 0.1314(4) 0.9658(3) 0.4743(2) 0.0297(13) Uani 1 1 d . . . . .
C50 C 0.0320(4) 1.1059(3) 0.5506(3) 0.0425(16) Uani 1 1 d . . . . .
H50 H 0.0829 1.1159 0.5694 0.051 Uiso 1 1 calc R . . . .
C51 C 0.0072(5) 1.1639(4) 0.5150(4) 0.060(2) Uani 1 1 d . . . . .
H51A H 0.0506 1.1739 0.4903 0.091 Uiso 1 1 calc GR . . . .
H51B H -0.0033 1.1996 0.5382 0.091 Uiso 1 1 calc GR . . . .
H51C H -0.0410 1.1539 0.4947 0.091 Uiso 1 1 calc GR . . . .
C52 C -0.0340(5) 1.0931(5) 0.5935(3) 0.063(2) Uani 1 1 d . . . . .
H52A H -0.0847 1.0841 0.5756 0.095 Uiso 1 1 calc GR . . . .
H52B H -0.0403 1.1296 0.6163 0.095 Uiso 1 1 calc GR . . . .
H52C H -0.0184 1.0575 0.6154 0.095 Uiso 1 1 calc GR . . . .
C53 C 0.2143(4) 0.9364(3) 0.4692(2) 0.0339(14) Uani 1 1 d . . . . .
H53 H 0.2549 0.9703 0.4684 0.041 Uiso 1 1 calc R . . . .
C54 C 0.2268(5) 0.8944(3) 0.4189(2) 0.0425(16) Uani 1 1 d . . . . .
H54A H 0.2824 0.8805 0.4175 0.064 Uiso 1 1 calc GR . . . .
H54B H 0.2144 0.9181 0.3866 0.064 Uiso 1 1 calc GR . . . .
H54C H 0.1915 0.8583 0.4211 0.064 Uiso 1 1 calc GR . . . .
C55 C 0.2260(4) 0.8981(3) 0.5224(2) 0.0340(14) Uani 1 1 d D . . . .
H55C H 0.210(2) 0.8518(16) 0.514(2) 0.018(14) Uiso 1 1 d D . . . .
C56 C 0.3222(4) 0.9832(3) 0.6647(2) 0.0309(13) Uani 1 1 d . . . . .
C57 C 0.1030(5) 1.0736(3) 0.7018(3) 0.0475(18) Uani 1 1 d . . . . .
H57A H 0.1032 1.1126 0.6818 0.071 Uiso 1 1 calc GR . . . .
H57B H 0.1284 1.0800 0.7366 0.071 Uiso 1 1 calc GR . . . .
H57C H 0.0479 1.0598 0.7071 0.071 Uiso 1 1 calc GR . . . .
F1 F -0.0548(2) 0.55916(17) 0.62376(16) 0.0457(10) Uani 1 1 d . . . . .
F2 F -0.0501(2) 0.64884(19) 0.66496(17) 0.0501(10) Uani 1 1 d . . . . .
F3 F 0.0127(2) 0.63563(17) 0.58934(15) 0.0427(9) Uani 1 1 d . . . . .
F4 F 0.2000(3) 0.5830(2) 0.83250(16) 0.0673(14) Uani 1 1 d . . . . .
F5 F 0.1453(3) 0.67054(19) 0.80959(16) 0.0524(11) Uani 1 1 d . . . . .
F6 F 0.2659(3) 0.6496(2) 0.78347(18) 0.0664(13) Uani 1 1 d . . . . .
F10 F 0.0485(4) 0.2233(3) 0.6535(4) 0.125(3) Uani 1 1 d . . . . .
F11 F -0.0280(3) 0.2688(3) 0.7104(2) 0.101(2) Uani 1 1 d . . . . .
F12 F -0.0092(3) 0.3070(2) 0.6326(2) 0.0643(13) Uani 1 1 d . . . . .
F13 F 0.5079(2) 0.3228(2) 0.6449(2) 0.0578(12) Uani 1 1 d . . . . .
F14 F 0.5920(2) 0.3738(2) 0.69477(17) 0.0548(11) Uani 1 1 d . . . . .
F15 F 0.5888(2) 0.3906(2) 0.60908(17) 0.0579(11) Uani 1 1 d . . . . .
F16 F 0.5581(3) 0.6139(2) 0.6910(2) 0.0640(13) Uani 1 1 d . . . . .
F17 F 0.4607(3) 0.64415(19) 0.63980(18) 0.0535(11) Uani 1 1 d . . . . .
F18 F 0.4394(3) 0.6348(2) 0.72490(18) 0.0601(12) Uani 1 1 d . . . . .
F19 F 0.1841(4) 0.2728(2) 0.5013(2) 0.0823(17) Uani 1 1 d . . . . .
F20 F 0.3065(3) 0.2812(2) 0.4842(3) 0.0891(19) Uani 1 1 d . . . . .
F21 F 0.2221(6) 0.3088(2) 0.42553(19) 0.130(3) Uani 1 1 d . . . . .
F22 F 0.1874(3) 0.5869(2) 0.4649(2) 0.0590(12) Uani 1 1 d . . . . .
F23 F 0.3123(3) 0.5743(2) 0.4566(2) 0.0752(16) Uani 1 1 d . . . . .
F24 F 0.2294(5) 0.5299(2) 0.40102(16) 0.105(2) Uani 1 1 d . . . . .
F7 F 0.1726(4) 0.3108(5) 0.8574(2) 0.072(2) Uani 0.7 1 d D U P A 1
F8 F 0.2698(6) 0.2568(3) 0.8223(3) 0.0644(19) Uani 0.7 1 d D U P A 1
F9 F 0.2856(4) 0.3522(3) 0.8402(2) 0.0529(15) Uani 0.7 1 d D U P A 1
F7A F 0.2093(14) 0.3530(8) 0.8535(6) 0.072(4) Uani 0.3 1 d D U P A 2
F8A F 0.1971(12) 0.2569(7) 0.8362(6) 0.067(4) Uani 0.3 1 d D U P A 2
F9A F 0.3058(9) 0.2993(11) 0.8183(7) 0.078(4) Uani 0.3 1 d D U P A 2
C58 C 0.1861(3) 0.5143(2) 0.6700(2) 0.0216(11) Uani 1 1 d . . . . .
C59 C 0.1161(3) 0.5377(2) 0.6440(2) 0.0223(11) Uani 1 1 d . . . . .
H59 H 0.1006 0.5204 0.6108 0.027 Uiso 1 1 calc R . . . .
C60 C 0.0695(3) 0.5858(3) 0.6664(2) 0.0271(12) Uani 1 1 d . . . . .
C61 C 0.0917(4) 0.6145(3) 0.7151(2) 0.0274(12) Uani 1 1 d . . . . .
H61 H 0.0612 0.6474 0.7298 0.033 Uiso 1 1 calc R . . . .
C62 C 0.1604(4) 0.5924(3) 0.7410(2) 0.0264(12) Uani 1 1 d . . . . .
C63 C 0.2048(3) 0.5422(3) 0.7197(2) 0.0246(11) Uani 1 1 d . . . . .
H63 H 0.2487 0.5267 0.7395 0.030 Uiso 1 1 calc R . . . .
C64 C -0.0056(4) 0.6077(3) 0.6369(2) 0.0331(13) Uani 1 1 d . . . . .
C65 C 0.1917(4) 0.6226(3) 0.7923(2) 0.0373(15) Uani 1 1 d . . . . .
C66 C 0.2347(3) 0.4438(2) 0.58108(19) 0.0219(10) Uani 1 1 d . . . . .
C67 C 0.2375(3) 0.4950(2) 0.5455(2) 0.0242(10) Uani 1 1 d . . . . .
H67 H 0.2381 0.5358 0.5597 0.029 Uiso 1 1 calc R . . . .
C68 C 0.2394(3) 0.4867(3) 0.4886(2) 0.0261(11) Uani 1 1 d . . . . .
C69 C 0.2380(4) 0.4269(3) 0.4658(2) 0.0279(11) Uani 1 1 d . . . . .
H69 H 0.2385 0.4212 0.4282 0.033 Uiso 1 1 calc R . . . .
C70 C 0.2358(4) 0.3763(3) 0.5006(2) 0.0297(12) Uani 1 1 d . . . . .
C71 C 0.2354(4) 0.3840(3) 0.5570(2) 0.0261(11) Uani 1 1 d . . . . .
H71 H 0.2356 0.3484 0.5792 0.031 Uiso 1 1 calc R . . . .
C72 C 0.2364(5) 0.3102(3) 0.4771(3) 0.0454(16) Uani 1 1 d . . . . .
C73 C 0.2433(4) 0.5440(3) 0.4524(2) 0.0377(13) Uani 1 1 d . . . . .
C74 C 0.2063(3) 0.3932(2) 0.6822(2) 0.0218(11) Uani 1 1 d . . . . .
C75 C 0.1361(3) 0.3613(2) 0.6643(2) 0.0238(11) Uani 1 1 d . . . . .
H75 H 0.1123 0.3731 0.6315 0.029 Uiso 1 1 calc R . . . .
C76 C 0.1015(3) 0.3127(3) 0.6942(2) 0.0262(12) Uani 1 1 d . . . . .
C77 C 0.1329(3) 0.2958(3) 0.7444(2) 0.0282(12) Uani 1 1 d . . . . .
H77 H 0.1092 0.2634 0.7645 0.034 Uiso 1 1 calc R . . . .
C78 C 0.1994(3) 0.3277(3) 0.7642(2) 0.0258(12) Uani 1 1 d . . . . .
C79 C 0.2365(4) 0.3752(2) 0.7331(2) 0.0245(11) Uani 1 1 d . . . . .
H79 H 0.2825 0.3954 0.7467 0.029 Uiso 1 1 calc R . . . .
C80 C 0.2305(4) 0.3114(3) 0.8195(2) 0.0360(14) Uani 1 1 d D . . . .
C81 C 0.0290(4) 0.2783(3) 0.6726(3) 0.0439(16) Uani 1 1 d . . . . .
C82 C 0.3386(3) 0.4679(2) 0.6586(2) 0.0240(11) Uani 1 1 d . . . . .
C83 C 0.3962(3) 0.4191(3) 0.6547(2) 0.0279(12) Uani 1 1 d . . . . .
H83 H 0.3785 0.3779 0.6485 0.034 Uiso 1 1 calc R . . . .
C84 C 0.4800(3) 0.4306(3) 0.6600(2) 0.0311(13) Uani 1 1 d . . . . .
C85 C 0.5075(3) 0.4911(3) 0.6712(2) 0.0343(14) Uani 1 1 d . . . . .
H85 H 0.5626 0.4985 0.6769 0.041 Uiso 1 1 calc R . . . .
C86 C 0.4526(3) 0.5403(3) 0.6739(2) 0.0322(13) Uani 1 1 d . . . . .
C87 C 0.3699(3) 0.5290(3) 0.6667(2) 0.0272(12) Uani 1 1 d . . . . .
H87 H 0.3341 0.5630 0.6672 0.033 Uiso 1 1 calc R . . . .
C88 C 0.5404(4) 0.3795(3) 0.6526(3) 0.0407(15) Uani 1 1 d . . . . .
C89 C 0.4785(4) 0.6080(3) 0.6821(3) 0.0412(16) Uani 1 1 d . . . . .
B1 B 0.2415(3) 0.4545(3) 0.6475(2) 0.0208(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 H55A 1.96(4) . ?
Ru1 H55B 2.15(4) . ?
Ru1 Zn1 2.3997(8) . ?
Ru1 C1 2.123(5) . ?
Ru1 C29 2.108(5) . ?
Ru1 C55 2.462(6) . ?
Ru1 C56 1.837(6) . ?
Zn1 C57 1.949(6) . ?
O1 C56 1.144(7) . ?
N1 C1 1.379(6) . ?
N1 C3 1.398(7) . ?
N1 C16 1.447(7) . ?
N2 C1 1.366(7) . ?
N2 C2 1.392(7) . ?
N2 C4 1.445(7) . ?
N3 C29 1.369(6) . ?
N3 C30 1.376(7) . ?
N3 C32 1.439(7) . ?
N4 C29 1.389(6) . ?
N4 C31 1.391(7) . ?
N4 C44 1.445(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.345(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(8) . ?
C4 C9 1.408(8) . ?
C5 C6 1.397(8) . ?
C5 C13 1.511(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(9) . ?
C9 C10 1.520(9) . ?
C10 H10 0.9800 . ?
C10 C11 1.533(9) . ?
C10 C12 1.534(9) . ?
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 C14 1.518(10) . ?
C13 C15 1.555(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.387(8) . ?
C16 C22 1.401(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(9) . ?
C18 C22 1.404(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(8) . ?
C21 C26 1.521(8) . ?
C22 C23 1.521(8) . ?
C23 H23 0.9800 . ?
C23 C24 1.522(9) . ?
C23 C25 1.543(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.508(9) . ?
C26 C28 1.534(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.334(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.407(8) . ?
C32 C37 1.404(8) . ?
C33 C34 1.383(8) . ?
C33 C41 1.506(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.398(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.384(9) . ?
C37 C38 1.533(8) . ?
C38 H38 0.9800 . ?
C38 C39 1.520(10) . ?
C38 C40 1.519(10) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41 0.9800 . ?
C41 C42 1.513(9) . ?
C41 C43 1.519(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.407(8) . ?
C44 C49 1.407(8) . ?
C45 C46 1.398(8) . ?
C45 C50 1.509(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.374(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.391(10) . ?
C48 H48 0.9300 . ?
C48 C49 1.376(8) . ?
C49 C53 1.503(9) . ?
C50 H50 0.9800 . ?
C50 C51 1.559(11) . ?
C50 C52 1.536(10) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53 0.9800 . ?
C53 C54 1.535(8) . ?
C53 C55 1.549(8) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 1.04(3) . ?
C55 H55B 1.03(3) . ?
C55 H55C 1.03(3) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
F1 C64 1.345(7) . ?
F2 C64 1.330(7) . ?
F3 C64 1.342(7) . ?
F4 C65 1.301(8) . ?
F5 C65 1.338(7) . ?
F6 C65 1.365(8) . ?
F10 C81 1.295(9) . ?
F11 C81 1.335(9) . ?
F12 C81 1.315(8) . ?
F13 C88 1.326(8) . ?
F14 C88 1.344(8) . ?
F15 C88 1.351(7) . ?
F16 C89 1.331(8) . ?
F17 C89 1.322(8) . ?
F18 C89 1.357(8) . ?
F19 C72 1.309(8) . ?
F20 C72 1.317(9) . ?
F21 C72 1.289(8) . ?
F22 C73 1.327(8) . ?
F23 C73 1.306(8) . ?
F24 C73 1.317(7) . ?
F7 C80 1.331(8) . ?
F8 C80 1.325(8) . ?
F9 C80 1.350(8) . ?
F7A C80 1.262(13) . ?
F8A C80 1.339(12) . ?
F9A C80 1.265(14) . ?
C58 C59 1.404(7) . ?
C58 C63 1.391(7) . ?
C58 B1 1.652(8) . ?
C59 H59 0.9300 . ?
C59 C60 1.387(8) . ?
C60 C61 1.390(8) . ?
C60 C64 1.504(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.376(8) . ?
C62 C63 1.390(8) . ?
C62 C65 1.503(8) . ?
C63 H63 0.9300 . ?
C66 C67 1.392(7) . ?
C66 C71 1.394(7) . ?
C66 B1 1.650(7) . ?
C67 H67 0.9300 . ?
C67 C68 1.406(7) . ?
C68 C69 1.385(8) . ?
C68 C73 1.504(7) . ?
C69 H69 0.9300 . ?
C69 C70 1.369(8) . ?
C70 C71 1.395(7) . ?
C70 C72 1.513(8) . ?
C71 H71 0.9300 . ?
C74 C75 1.406(7) . ?
C74 C79 1.397(7) . ?
C74 B1 1.655(8) . ?
C75 H75 0.9300 . ?
C75 C76 1.385(8) . ?
C76 C77 1.383(8) . ?
C76 C81 1.492(8) . ?
C77 H77 0.9300 . ?
C77 C78 1.373(8) . ?
C78 C79 1.402(7) . ?
C78 C80 1.492(8) . ?
C79 H79 0.9300 . ?
C82 C83 1.404(8) . ?
C82 C87 1.404(8) . ?
C82 B1 1.643(7) . ?
C83 H83 0.9300 . ?
C83 C84 1.404(8) . ?
C84 C85 1.383(9) . ?
C84 C88 1.480(9) . ?
C85 H85 0.9300 . ?
C85 C86 1.378(9) . ?
C86 C87 1.391(8) . ?
C86 C89 1.507(9) . ?
C87 H87 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
H55B Ru1 H55A 48.1(17) . . ?
H55B Ru1 Zn1 147.5(9) . . ?
H55B Ru1 C55 24.7(8) . . ?
Zn1 Ru1 H55A 99.9(10) . . ?
Zn1 Ru1 C55 122.82(16) . . ?
C1 Ru1 H55A 89.0(14) . . ?
C1 Ru1 H55B 88.3(14) . . ?
C1 Ru1 Zn1 98.21(14) . . ?
C1 Ru1 C55 91.63(19) . . ?
C29 Ru1 H55A 87.2(14) . . ?
C29 Ru1 H55B 91.0(14) . . ?
C29 Ru1 Zn1 79.99(12) . . ?
C29 Ru1 C1 175.4(2) . . ?
C29 Ru1 C55 85.90(19) . . ?
C55 Ru1 H55A 23.8(9) . . ?
C56 Ru1 H55A 172.9(12) . . ?
C56 Ru1 H55B 135.4(9) . . ?
C56 Ru1 Zn1 77.1(2) . . ?
C56 Ru1 C1 85.1(2) . . ?
C56 Ru1 C29 98.5(2) . . ?
C56 Ru1 C55 160.1(3) . . ?
C57 Zn1 Ru1 165.0(2) . . ?
C1 N1 C3 111.0(4) . . ?
C1 N1 C16 127.7(4) . . ?
C3 N1 C16 121.2(4) . . ?
C1 N2 C2 111.8(4) . . ?
C1 N2 C4 126.2(4) . . ?
C2 N2 C4 122.0(5) . . ?
C29 N3 C30 112.6(4) . . ?
C29 N3 C32 126.4(4) . . ?
C30 N3 C32 120.8(5) . . ?
C29 N4 C31 110.8(4) . . ?
C29 N4 C44 130.0(4) . . ?
C31 N4 C44 119.2(4) . . ?
N1 C1 Ru1 126.0(4) . . ?
N2 C1 Ru1 130.4(4) . . ?
N2 C1 N1 103.4(4) . . ?
N2 C2 H2 126.6 . . ?
C3 C2 N2 106.8(5) . . ?
C3 C2 H2 126.6 . . ?
N1 C3 H3 126.5 . . ?
C2 C3 N1 106.9(5) . . ?
C2 C3 H3 126.5 . . ?
C5 C4 N2 118.9(5) . . ?
C5 C4 C9 123.2(5) . . ?
C9 C4 N2 117.6(5) . . ?
C4 C5 C6 117.2(6) . . ?
C4 C5 C13 122.6(5) . . ?
C6 C5 C13 120.0(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(7) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 120.9(6) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(6) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C10 123.3(5) . . ?
C8 C9 C4 116.6(6) . . ?
C8 C9 C10 120.1(6) . . ?
C9 C10 H10 108.1 . . ?
C9 C10 C11 113.7(6) . . ?
C9 C10 C12 110.4(6) . . ?
C11 C10 H10 108.1 . . ?
C11 C10 C12 108.5(5) . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13 107.9 . . ?
C5 C13 C14 113.8(6) . . ?
C5 C13 C15 108.1(6) . . ?
C14 C13 H13 107.9 . . ?
C14 C13 C15 111.3(6) . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 N1 118.9(5) . . ?
C21 C16 C22 123.8(5) . . ?
C22 C16 N1 117.0(5) . . ?
C19 C18 H18 119.2 . . ?
C19 C18 C22 121.7(5) . . ?
C22 C18 H18 119.2 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(6) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 117.3(5) . . ?
C16 C21 C26 121.9(5) . . ?
C20 C21 C26 120.7(5) . . ?
C16 C22 C18 116.0(5) . . ?
C16 C22 C23 123.6(5) . . ?
C18 C22 C23 120.4(5) . . ?
C22 C23 H23 108.2 . . ?
C22 C23 C24 111.7(6) . . ?
C22 C23 C25 110.6(5) . . ?
C24 C23 H23 108.2 . . ?
C24 C23 C25 109.7(6) . . ?
C25 C23 H23 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26 107.3 . . ?
C21 C26 C28 113.5(5) . . ?
C27 C26 C21 110.3(5) . . ?
C27 C26 H26 107.3 . . ?
C27 C26 C28 110.9(6) . . ?
C28 C26 H26 107.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 Ru1 129.0(4) . . ?
N3 C29 N4 102.4(4) . . ?
N4 C29 Ru1 128.6(4) . . ?
N3 C30 H30 126.6 . . ?
C31 C30 N3 106.8(5) . . ?
C31 C30 H30 126.6 . . ?
N4 C31 H31 126.3 . . ?
C30 C31 N4 107.5(5) . . ?
C30 C31 H31 126.3 . . ?
C33 C32 N3 119.0(5) . . ?
C37 C32 N3 117.7(5) . . ?
C37 C32 C33 122.9(5) . . ?
C32 C33 C41 122.3(5) . . ?
C34 C33 C32 116.8(6) . . ?
C34 C33 C41 120.8(5) . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.8(6) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.5(6) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.7(6) . . ?
C37 C36 H36 119.1 . . ?
C32 C37 C38 121.7(5) . . ?
C36 C37 C32 117.3(6) . . ?
C36 C37 C38 120.9(6) . . ?
C37 C38 H38 107.7 . . ?
C39 C38 C37 110.2(6) . . ?
C39 C38 H38 107.7 . . ?
C40 C38 C37 110.3(6) . . ?
C40 C38 H38 107.7 . . ?
C40 C38 C39 113.1(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C41 H41 107.9 . . ?
C33 C41 C42 110.5(5) . . ?
C33 C41 C43 112.7(5) . . ?
C42 C41 H41 107.9 . . ?
C42 C41 C43 109.7(5) . . ?
C43 C41 H41 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 N4 118.8(5) . . ?
C49 C44 N4 118.9(5) . . ?
C49 C44 C45 121.9(5) . . ?
C44 C45 C50 123.9(5) . . ?
C46 C45 C44 117.0(6) . . ?
C46 C45 C50 119.1(6) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.8(6) . . ?
C47 C46 H46 119.1 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.7(6) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.3(6) . . ?
C49 C48 H48 119.4 . . ?
C44 C49 C53 119.1(5) . . ?
C48 C49 C44 118.2(6) . . ?
C48 C49 C53 122.5(6) . . ?
C45 C50 H50 108.5 . . ?
C45 C50 C51 111.1(6) . . ?
C45 C50 C52 110.3(6) . . ?
C51 C50 H50 108.5 . . ?
C52 C50 H50 108.5 . . ?
C52 C50 C51 109.8(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53 108.4 . . ?
C49 C53 C54 115.4(5) . . ?
C49 C53 C55 105.0(5) . . ?
C54 C53 H53 108.4 . . ?
C54 C53 C55 111.0(5) . . ?
C55 C53 H53 108.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Ru1 C55 H55A 50(2) . . ?
Ru1 C55 H55B 61(2) . . ?
Ru1 C55 H55C 133(3) . . ?
H55A C55 H55B 109(2) . . ?
H55A C55 H55C 108(2) . . ?
H55B C55 H55C 109(2) . . ?
C53 C55 Ru1 120.0(4) . . ?
C53 C55 H55A 112(3) . . ?
C53 C55 H55B 111(3) . . ?
C53 C55 H55C 107(3) . . ?
O1 C56 Ru1 175.0(5) . . ?
Zn1 C57 H57A 109.5 . . ?
Zn1 C57 H57B 109.5 . . ?
Zn1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 B1 124.7(4) . . ?
C63 C58 C59 115.4(5) . . ?
C63 C58 B1 119.8(4) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 122.1(5) . . ?
C60 C59 H59 119.0 . . ?
C59 C60 C61 121.1(5) . . ?
C59 C60 C64 119.2(5) . . ?
C61 C60 C64 119.7(5) . . ?
C60 C61 H61 121.2 . . ?
C62 C61 C60 117.7(5) . . ?
C62 C61 H61 121.2 . . ?
C61 C62 C63 121.1(5) . . ?
C61 C62 C65 121.6(5) . . ?
C63 C62 C65 117.3(5) . . ?
C58 C63 H63 118.7 . . ?
C62 C63 C58 122.5(5) . . ?
C62 C63 H63 118.7 . . ?
F1 C64 C60 112.0(5) . . ?
F2 C64 F1 107.0(5) . . ?
F2 C64 F3 106.6(5) . . ?
F2 C64 C60 113.8(5) . . ?
F3 C64 F1 105.2(5) . . ?
F3 C64 C60 111.8(5) . . ?
F4 C65 F5 107.9(5) . . ?
F4 C65 F6 107.2(6) . . ?
F4 C65 C62 113.5(6) . . ?
F5 C65 F6 104.1(5) . . ?
F5 C65 C62 113.1(5) . . ?
F6 C65 C62 110.6(5) . . ?
C67 C66 C71 116.0(5) . . ?
C67 C66 B1 120.7(5) . . ?
C71 C66 B1 122.8(4) . . ?
C66 C67 H67 119.1 . . ?
C66 C67 C68 121.8(5) . . ?
C68 C67 H67 119.1 . . ?
C67 C68 C73 119.2(5) . . ?
C69 C68 C67 121.0(5) . . ?
C69 C68 C73 119.8(4) . . ?
C68 C69 H69 121.3 . . ?
C70 C69 C68 117.4(5) . . ?
C70 C69 H69 121.3 . . ?
C69 C70 C71 122.0(5) . . ?
C69 C70 C72 118.9(5) . . ?
C71 C70 C72 119.1(5) . . ?
C66 C71 C70 121.7(5) . . ?
C66 C71 H71 119.1 . . ?
C70 C71 H71 119.1 . . ?
F19 C72 F20 103.5(6) . . ?
F19 C72 C70 112.4(6) . . ?
F20 C72 C70 112.6(6) . . ?
F21 C72 F19 108.1(7) . . ?
F21 C72 F20 106.3(7) . . ?
F21 C72 C70 113.2(6) . . ?
F22 C73 C68 112.6(5) . . ?
F23 C73 F22 104.4(5) . . ?
F23 C73 F24 109.7(6) . . ?
F23 C73 C68 112.6(5) . . ?
F24 C73 F22 104.8(6) . . ?
F24 C73 C68 112.1(5) . . ?
C75 C74 B1 120.1(5) . . ?
C79 C74 C75 116.1(5) . . ?
C79 C74 B1 123.3(5) . . ?
C74 C75 H75 119.1 . . ?
C76 C75 C74 121.9(5) . . ?
C76 C75 H75 119.1 . . ?
C75 C76 C81 120.0(5) . . ?
C77 C76 C75 120.7(5) . . ?
C77 C76 C81 119.3(5) . . ?
C76 C77 H77 120.5 . . ?
C78 C77 C76 119.1(5) . . ?
C78 C77 H77 120.5 . . ?
C77 C78 C79 120.4(5) . . ?
C77 C78 C80 118.8(5) . . ?
C79 C78 C80 120.9(5) . . ?
C74 C79 C78 121.9(5) . . ?
C74 C79 H79 119.1 . . ?
C78 C79 H79 119.1 . . ?
F7 C80 F9 102.9(6) . . ?
F7 C80 C78 113.2(5) . . ?
F8 C80 F7 107.8(7) . . ?
F8 C80 F9 102.1(6) . . ?
F8 C80 C78 114.5(5) . . ?
F9 C80 C78 115.1(5) . . ?
F7A C80 F8A 106.5(13) . . ?
F7A C80 F9A 115.3(15) . . ?
F7A C80 C78 110.3(9) . . ?
F8A C80 C78 109.7(8) . . ?
F9A C80 F8A 103.6(13) . . ?
F9A C80 C78 111.1(9) . . ?
F10 C81 F11 106.9(7) . . ?
F10 C81 F12 105.2(7) . . ?
F10 C81 C76 111.6(6) . . ?
F11 C81 C76 112.7(6) . . ?
F12 C81 F11 104.7(6) . . ?
F12 C81 C76 115.0(5) . . ?
C83 C82 B1 121.2(5) . . ?
C87 C82 C83 116.0(5) . . ?
C87 C82 B1 122.5(5) . . ?
C82 C83 H83 119.1 . . ?
C82 C83 C84 121.8(5) . . ?
C84 C83 H83 119.1 . . ?
C83 C84 C88 121.3(6) . . ?
C85 C84 C83 120.0(6) . . ?
C85 C84 C88 118.7(5) . . ?
C84 C85 H85 120.3 . . ?
C86 C85 C84 119.5(5) . . ?
C86 C85 H85 120.3 . . ?
C85 C86 C87 120.3(6) . . ?
C85 C86 C89 122.5(5) . . ?
C87 C86 C89 117.2(6) . . ?
C82 C87 H87 118.9 . . ?
C86 C87 C82 122.3(6) . . ?
C86 C87 H87 118.9 . . ?
F13 C88 F14 106.4(6) . . ?
F13 C88 F15 106.4(6) . . ?
F13 C88 C84 114.1(5) . . ?
F14 C88 F15 104.7(5) . . ?
F14 C88 C84 113.2(6) . . ?
F15 C88 C84 111.4(5) . . ?
F16 C89 F18 107.4(5) . . ?
F16 C89 C86 112.9(6) . . ?
F17 C89 F16 107.1(6) . . ?
F17 C89 F18 105.1(6) . . ?
F17 C89 C86 112.5(5) . . ?
F18 C89 C86 111.5(5) . . ?
C58 B1 C74 103.6(4) . . ?
C66 B1 C58 113.5(4) . . ?
C66 B1 C74 112.1(4) . . ?
C82 B1 C58 110.4(4) . . ?
C82 B1 C66 104.7(4) . . ?
C82 B1 C74 112.8(4) . . ?

_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_s15mkw17a
_database_code_depnum_ccdc_archive 'CCDC 1882153'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2018-11-30 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;
_audit_creation_date             2015-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;

_chemical_formula_moiety         'C35 H48 Cl N4 O5 Ru, C6 H6'
_chemical_formula_sum            'C41 H55 Cl N4 O5 Ru'
_chemical_formula_weight         820.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'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, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.2537(14)
_cell_length_b                   13.5448(8)
_cell_length_c                   12.4203(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.810(5)
_cell_angle_gamma                90
_cell_volume                     3735.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15273
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      71.7370
_cell_measurement_theta_min      5.1390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.463
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tabloid
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.167
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16638
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.784
_diffrn_reflns_theta_min         5.140
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3481
_reflns_number_total             3649
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+43.9980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          
;
The asymmetric unit equates to half of one molecule of the complex, and 
half of a benzene molecule. The chloride and carbonyl ligands within the 
metal complex are disordered with each other in a 50:50 ratio. The hydride 
ligand (which is likely to be disordered over 2 sites) could not be 
reliably located and, hence, was omitted from the refinement.           
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.5000 0.31006(3) 0.2500 0.01412(14) Uani 1 2 d S T P . .
O2 O 0.72662(16) 0.1916(3) 0.3900(3) 0.0419(10) Uani 1 1 d . . . . .
O3 O 0.73123(15) 0.4365(3) 0.3339(3) 0.0390(9) Uani 1 1 d . . . . .
N1 N 0.62915(16) 0.2376(3) 0.3412(3) 0.0216(8) Uani 1 1 d . . . . .
N2 N 0.63201(15) 0.3893(3) 0.3055(3) 0.0194(7) Uani 1 1 d . . . . .
C2 C 0.59233(18) 0.3121(3) 0.3049(3) 0.0169(8) Uani 1 1 d . . . . .
C3 C 0.68886(19) 0.2662(4) 0.3601(4) 0.0246(10) Uani 1 1 d . . . . .
C4 C 0.69071(19) 0.3618(4) 0.3377(4) 0.0243(9) Uani 1 1 d . . . . .
C5 C 0.6895(3) 0.1091(5) 0.4077(7) 0.057(2) Uani 1 1 d . . . . .
H5A H 0.6896 0.0956 0.4860 0.068 Uiso 1 1 calc R . . . .
H5B H 0.7057 0.0502 0.3723 0.068 Uiso 1 1 calc R . . . .
C6 C 0.6242(2) 0.1292(4) 0.3614(4) 0.0229(9) Uani 1 1 d . . . . .
C7 C 0.6090(3) 0.0735(4) 0.2577(4) 0.0429(15) Uani 1 1 d . . . . .
H7A H 0.6406 0.0858 0.2069 0.051 Uiso 1 1 calc R . . . .
H7B H 0.5703 0.0984 0.2240 0.051 Uiso 1 1 calc R . . . .
C8 C 0.6039(3) -0.0367(4) 0.2767(5) 0.0454(15) Uani 1 1 d . . . . .
H8A H 0.6442 -0.0636 0.2983 0.054 Uiso 1 1 calc R . . . .
H8B H 0.5893 -0.0692 0.2085 0.054 Uiso 1 1 calc R . . . .
C9 C 0.5607(3) -0.0607(4) 0.3644(5) 0.0395(13) Uani 1 1 d . . . . .
H9A H 0.5192 -0.0420 0.3391 0.047 Uiso 1 1 calc R . . . .
H9B H 0.5613 -0.1326 0.3788 0.047 Uiso 1 1 calc R . . . .
C10 C 0.5792(2) -0.0052(4) 0.4675(4) 0.0312(11) Uani 1 1 d . . . . .
H10A H 0.6196 -0.0277 0.4957 0.037 Uiso 1 1 calc R . . . .
H10B H 0.5503 -0.0195 0.5227 0.037 Uiso 1 1 calc R . . . .
C11 C 0.6939(2) 0.5251(4) 0.3267(4) 0.0317(11) Uani 1 1 d . . . . .
H11A H 0.7128 0.5762 0.2831 0.038 Uiso 1 1 calc R . . . .
H11B H 0.6890 0.5523 0.3996 0.038 Uiso 1 1 calc R . . . .
C12 C 0.63174(19) 0.4953(4) 0.2726(4) 0.0218(9) Uani 1 1 d . . . . .
C13 C 0.5819(2) 0.5532(3) 0.3202(4) 0.0242(9) Uani 1 1 d . . . . .
H13A H 0.5875 0.5517 0.3999 0.029 Uiso 1 1 calc R . . . .
H13B H 0.5426 0.5224 0.2988 0.029 Uiso 1 1 calc R . . . .
C14 C 0.5820(2) 0.6598(4) 0.2813(4) 0.0320(11) Uani 1 1 d . . . . .
H14A H 0.5479 0.6957 0.3108 0.038 Uiso 1 1 calc R . . . .
H14B H 0.6198 0.6923 0.3087 0.038 Uiso 1 1 calc R . . . .
C15 C 0.5764(3) 0.6655(4) 0.1587(4) 0.0360(12) Uani 1 1 d . . . . .
H15A H 0.5374 0.6369 0.1315 0.043 Uiso 1 1 calc R . . . .
H15B H 0.5772 0.7355 0.1359 0.043 Uiso 1 1 calc R . . . .
C16 C 0.6273(3) 0.6100(4) 0.1104(4) 0.0378(13) Uani 1 1 d . . . . .
H16A H 0.6660 0.6430 0.1314 0.045 Uiso 1 1 calc R . . . .
H16B H 0.6214 0.6114 0.0307 0.045 Uiso 1 1 calc R . . . .
C17 C 0.6297(2) 0.5027(4) 0.1495(4) 0.0320(11) Uani 1 1 d . . . . .
H17A H 0.5937 0.4671 0.1183 0.038 Uiso 1 1 calc R . . . .
H17B H 0.6658 0.4702 0.1232 0.038 Uiso 1 1 calc R . . . .
C21 C 0.5807(2) 0.1071(4) 0.4463(4) 0.0317(11) Uani 1 1 d . . . . .
H21A H 0.5400 0.1304 0.4216 0.038 Uiso 1 1 calc R . . . .
H21B H 0.5934 0.1422 0.5139 0.038 Uiso 1 1 calc R . . . .
Cl1 Cl 0.53141(15) 0.2980(3) 0.0714(4) 0.0373(10) Uani 0.5 1 d . . . A 1
O1 O 0.4591(6) 0.2848(15) 0.4708(10) 0.072(5) Uani 0.5 1 d . . . A 2
C1 C 0.4770(8) 0.2963(19) 0.3839(14) 0.052(6) Uani 0.5 1 d . . . A 2
C18 C 0.7058(2) 0.2604(4) 0.0729(4) 0.0292(10) Uani 1 1 d . . . . .
H18 H 0.6755 0.2683 0.1226 0.035 Uiso 1 1 calc R . . . .
C19 C 0.7638(2) 0.2930(4) 0.0992(4) 0.0342(11) Uani 1 1 d . . . . .
H19 H 0.7735 0.3220 0.1678 0.041 Uiso 1 1 calc R . . . .
C20 C 0.8078(2) 0.2836(4) 0.0262(4) 0.0321(11) Uani 1 1 d . . . . .
H20 H 0.8473 0.3074 0.0442 0.038 Uiso 1 1 calc R . . . .


_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 C2 2.122(4) . ?
Ru1 C2 2.122(4) 2_655 ?
Ru1 Cl1 2.375(4) 2_655 ?
Ru1 Cl1 2.375(4) . ?
Ru1 C1 1.782(19) . ?
Ru1 C1 1.782(19) 2_655 ?
O2 C3 1.350(6) . ?
O2 C5 1.414(8) . ?
O3 C4 1.359(6) . ?
O3 C11 1.460(6) . ?
N1 C2 1.358(6) . ?
N1 C3 1.389(6) . ?
N1 C6 1.494(6) . ?
N2 C2 1.368(5) . ?
N2 C4 1.391(6) . ?
N2 C12 1.493(6) . ?
C3 C4 1.325(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.552(7) . ?
C6 C7 1.512(7) . ?
C6 C21 1.508(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.516(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.534(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.519(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C21 1.544(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.550(6) . ?
C12 C13 1.510(6) . ?
C12 C17 1.530(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.522(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.522(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.515(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.533(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
O1 C1 1.186(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(7) . ?
C18 C20 1.383(7) 7_655 ?
C19 H19 0.9500 . ?
C19 C20 1.383(7) . ?
C20 C18 1.383(7) 7_655 ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ru1 C2 178.5(2) . 2_655 ?
C2 Ru1 Cl1 87.85(13) 2_655 2_655 ?
C2 Ru1 Cl1 87.85(13) . . ?
C2 Ru1 Cl1 92.25(13) . 2_655 ?
C2 Ru1 Cl1 92.25(13) 2_655 . ?
Cl1 Ru1 Cl1 172.1(2) . 2_655 ?
C1 Ru1 C2 91.9(6) . . ?
C1 Ru1 C2 91.9(6) 2_655 2_655 ?
C1 Ru1 C2 88.3(6) 2_655 . ?
C1 Ru1 C2 88.3(6) . 2_655 ?
C1 Ru1 C1 168.0(17) 2_655 . ?
C3 O2 C5 106.0(4) . . ?
C4 O3 C11 103.8(3) . . ?
C2 N1 C3 113.4(4) . . ?
C2 N1 C6 137.4(4) . . ?
C3 N1 C6 109.0(4) . . ?
C2 N2 C4 113.0(4) . . ?
C2 N2 C12 138.0(4) . . ?
C4 N2 C12 108.9(4) . . ?
N1 C2 Ru1 130.3(3) . . ?
N1 C2 N2 101.0(3) . . ?
N2 C2 Ru1 128.5(3) . . ?
O2 C3 N1 114.1(4) . . ?
C4 C3 O2 139.6(4) . . ?
C4 C3 N1 106.2(4) . . ?
O3 C4 N2 113.8(4) . . ?
C3 C4 O3 139.9(4) . . ?
C3 C4 N2 106.3(4) . . ?
O2 C5 H5A 109.6 . . ?
O2 C5 H5B 109.6 . . ?
O2 C5 C6 110.2(5) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N1 C6 C5 99.0(4) . . ?
N1 C6 C7 111.2(4) . . ?
N1 C6 C21 111.8(4) . . ?
C7 C6 C5 112.3(5) . . ?
C21 C6 C5 109.6(4) . . ?
C21 C6 C7 112.2(5) . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C6 C7 C8 111.9(4) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C7 C8 C9 112.1(5) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 C8 110.2(5) . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 C21 110.6(4) . . ?
H10A C10 H10B 108.1 . . ?
C21 C10 H10A 109.5 . . ?
C21 C10 H10B 109.5 . . ?
O3 C11 H11A 110.2 . . ?
O3 C11 H11B 110.2 . . ?
O3 C11 C12 107.5(4) . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 H11A 110.2 . . ?
C12 C11 H11B 110.2 . . ?
N2 C12 C11 98.3(4) . . ?
N2 C12 C13 112.5(4) . . ?
N2 C12 C17 109.6(4) . . ?
C13 C12 C11 110.6(4) . . ?
C13 C12 C17 112.5(4) . . ?
C17 C12 C11 112.5(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 C14 110.6(4) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.3(4) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.0(4) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C17 110.9(4) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C12 C17 C16 112.1(4) . . ?
C12 C17 H17A 109.2 . . ?
C12 C17 H17B 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C6 C21 C10 109.7(4) . . ?
C6 C21 H21A 109.7 . . ?
C6 C21 H21B 109.7 . . ?
C10 C21 H21A 109.7 . . ?
C10 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
O1 C1 Ru1 177(2) . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C20 119.5(5) . 7_655 ?
C20 C18 H18 120.3 7_655 . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C18 C20 C19 120.1(5) 7_655 . ?
C18 C20 H20 120.0 7_655 . ?
C19 C20 H20 120.0 . . ?

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
O2 C3 C4 O3 -1.0(12) . . . . ?
O2 C3 C4 N2 176.4(6) . . . . ?
O2 C5 C6 N1 -12.0(7) . . . . ?
O2 C5 C6 C7 105.5(6) . . . . ?
O2 C5 C6 C21 -129.1(6) . . . . ?
O3 C11 C12 N2 26.7(5) . . . . ?
O3 C11 C12 C13 144.6(4) . . . . ?
O3 C11 C12 C17 -88.6(5) . . . . ?
N1 C3 C4 O3 -177.5(6) . . . . ?
N1 C3 C4 N2 -0.1(5) . . . . ?
N1 C6 C7 C8 179.9(5) . . . . ?
N1 C6 C21 C10 -177.7(4) . . . . ?
N2 C12 C13 C14 -178.0(4) . . . . ?
N2 C12 C17 C16 178.2(4) . . . . ?
C2 N1 C3 O2 -176.3(4) . . . . ?
C2 N1 C3 C4 1.2(5) . . . . ?
C2 N1 C6 C5 -177.5(5) . . . . ?
C2 N1 C6 C7 64.2(7) . . . . ?
C2 N1 C6 C21 -62.1(7) . . . . ?
C2 N2 C4 O3 177.1(4) . . . . ?
C2 N2 C4 C3 -1.1(5) . . . . ?
C2 N2 C12 C11 169.1(5) . . . . ?
C2 N2 C12 C13 52.7(6) . . . . ?
C2 N2 C12 C17 -73.3(6) . . . . ?
C3 O2 C5 C6 13.0(7) . . . . ?
C3 N1 C2 Ru1 173.9(3) . . . . ?
C3 N1 C2 N2 -1.8(5) . . . . ?
C3 N1 C6 C5 6.8(5) . . . . ?
C3 N1 C6 C7 -111.5(5) . . . . ?
C3 N1 C6 C21 122.2(4) . . . . ?
C4 O3 C11 C12 -27.0(5) . . . . ?
C4 N2 C2 Ru1 -174.1(3) . . . . ?
C4 N2 C2 N1 1.7(5) . . . . ?
C4 N2 C12 C11 -17.1(4) . . . . ?
C4 N2 C12 C13 -133.6(4) . . . . ?
C4 N2 C12 C17 100.5(4) . . . . ?
C5 O2 C3 N1 -8.6(6) . . . . ?
C5 O2 C3 C4 175.1(7) . . . . ?
C5 C6 C7 C8 70.0(7) . . . . ?
C5 C6 C21 C10 -68.9(6) . . . . ?
C6 N1 C2 Ru1 -1.7(7) . . . . ?
C6 N1 C2 N2 -177.4(5) . . . . ?
C6 N1 C3 O2 0.6(5) . . . . ?
C6 N1 C3 C4 178.1(4) . . . . ?
C6 C7 C8 C9 52.4(7) . . . . ?
C7 C6 C21 C10 56.6(6) . . . . ?
C7 C8 C9 C10 -54.4(6) . . . . ?
C8 C9 C10 C21 57.3(6) . . . . ?
C9 C10 C21 C6 -58.6(6) . . . . ?
C11 O3 C4 N2 16.1(5) . . . . ?
C11 O3 C4 C3 -166.6(7) . . . . ?
C11 C12 C13 C14 73.2(5) . . . . ?
C11 C12 C17 C16 -73.5(6) . . . . ?
C12 N2 C2 Ru1 -0.4(7) . . . . ?
C12 N2 C2 N1 175.3(4) . . . . ?
C12 N2 C4 O3 1.6(5) . . . . ?
C12 N2 C4 C3 -176.6(4) . . . . ?
C12 C13 C14 C15 56.5(5) . . . . ?
C13 C12 C17 C16 52.3(6) . . . . ?
C13 C14 C15 C16 -58.2(6) . . . . ?
C14 C15 C16 C17 55.8(6) . . . . ?
C15 C16 C17 C12 -52.8(6) . . . . ?
C17 C12 C13 C14 -53.6(5) . . . . ?
C21 C6 C7 C8 -54.0(7) . . . . ?
C18 C19 C20 C18 -1.4(9) . . . 7_655 ?
C20 C18 C19 C20 1.3(9) 7_655 . . . ?

_shelx_SHELXL_version_number     2014/7
####################################################################### 
# 
# 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_e17mkw36
_database_code_depnum_ccdc_archive 'CCDC 1882154'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2018-11-30 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;
_audit_creation_date             2017-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C39 H57 N4 O6 Ru, 2(C3 H2.5 F0.5), C32 H12 B F24'
_chemical_formula_sum            'C77 H74 B F25 N4 O6 Ru'
_chemical_formula_weight         1738.28
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9600(4)
_cell_length_b                   15.8674(5)
_cell_length_c                   16.5741(5)
_cell_angle_alpha                87.261(3)
_cell_angle_beta                 80.381(2)
_cell_angle_gamma                75.276(2)
_cell_volume                     3751.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12562
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.2120
_cell_measurement_theta_min      3.7750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.542
_exptl_crystal_size_min          0.434
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46082
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.435
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13369
_reflns_number_total             16803
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.798
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1188
_refine_ls_number_reflns         16803
_refine_ls_number_restraints     334
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.123
_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)+(0.0503P)²+9.5828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1516
_refine_special_details          
;
The asymmetric unit in this structure comprises one cation, one anion and two 
independent fluorobenzene halves. The solvent moieties are proximate to 
crystallographic inversion centres which serve, in each case, to generate 
the remaining molecule portions. The halides in these solvent moieties 
are necessarily disordered and, hence, exhibit half sire-occupancies.
    75:25 disorder was also modelled for C22 in the cation, with 
chemically similar distance in each disordered component being 
restrained to being similar. The hydride was also located 0 and 
is disordered in a 50:50 ratio. The associated metal-hydride 
distances wee refined subject to a 1.6 Å restraint.
    Anion disorder was limited to the halides in five of the CF3 
functionalities. In particular, the fluorines attached to C46, C54, 
C55, C63 and C70 exhibited disorder ratios of 65:35, 55:45, 50:50, 
75:25 and 75:25, respectively. C-F and F?F distances were 
restrained to being similar in each of the disordered components 
and ADP restraints were also included for fractional occupancy 
fluorine atoms in the anion.

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Ru1-H1 = Ru1-H1A
 1.6 with sigma of 0.005
 O4-C22A \\sim O4-C22
 with sigma of 0.005
 C23-C22A \\sim C23-C22
 with sigma of 0.005
 F14-F13 \\sim F14-F15 \\sim F13-F15 \\sim F15A-F13A \\sim F15A-F14A \\sim
F13A-F14A
 with sigma of 0.04
 C70-F14 \\sim C70-F13 \\sim C70-F15 \\sim C70-F15A \\sim C70-F13A \\sim
C70-F14A
 with sigma of 0.02
 F11-F10 \\sim F11-F12 \\sim F10-F12 \\sim F11A-F12A \\sim F11A-F10A \\sim
F12A-F10A
 with sigma of 0.04
 C55-F11 \\sim C55-F10 \\sim C55-F12 \\sim C55-F11A \\sim C55-F12A \\sim
C55-F10A
 with sigma of 0.01
 F7-F9 \\sim F7-F8 \\sim F9-F8 \\sim F8A-F9A \\sim F8A-F7A \\sim F9A-F7A
 with sigma of 0.04
 C54-F7 \\sim C54-F9 \\sim C54-F8 \\sim C54-F8A \\sim C54-F9A \\sim C54-F7A
 with sigma of 0.01
 F19-F21 \\sim F19-F20 \\sim F21-F20 \\sim F20A-F19A \\sim F20A-F21A \\sim
F19A-F21A
 with sigma of 0.04
 C63-F19 \\sim C63-F21 \\sim C63-F20 \\sim C63-F20A \\sim C63-F19A \\sim
C63-F21A
 with sigma of 0.01
 F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.04
 C46-F1 \\sim C46-F2 \\sim C46-F1A \\sim C46-F3 \\sim C46-F2A \\sim C46-F3A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F13 \\sim F14 \\sim F15 \\sim F13A \\sim F14A \\sim F15A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01
F10 \\sim F11 \\sim F12 \\sim F10A \\sim F11A \\sim F12A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01
F19 \\sim F20 \\sim F21 \\sim F19A \\sim F20A \\sim F21A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01
F1 \\sim F2 \\sim F3 \\sim F1A \\sim F2A \\sim F3A: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.01
F7 \\sim F8 \\sim F9 \\sim F7A \\sim F8A \\sim F9A: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H1(0.5) H1A(0.5) C22(0.75) H22A(0.75) H22B(0.75) C22A(0.25)
 H22C(0.25) H22D(0.25) F25(0.5) H76(0.5) F1(0.65) F2(0.65) F3(0.65) F7(0.55)
 F8(0.55) F9(0.55) F10(0.5) F11(0.5) F12(0.5) F13(0.75) F14(0.75) F15(0.75)
 F19(0.75) F20(0.75) F21(0.75) F1A(0.35) F2A(0.35) F3A(0.35) F7A(0.45)
 F8A(0.45) F9A(0.45) F10A(0.5) F11A(0.5) F12A(0.5) F13A(0.25) F14A(0.25)
 F15A(0.25) F19A(0.25) F20A(0.25) F21A(0.25) F26(0.5) H74(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
  C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C22(H22A,H22B), C22A(H22C,H22D)
5.b Aromatic/amide H refined with riding coordinates:
 C75(H75), C76(H76), C77(H77), C41(H41), C43(H43), C45(H45), C49(H49),
 C51(H51), C53(H53), C57(H57), C59(H59), C61(H61), C65(H65), C67(H67), C69(H69),
  C72(H72), C73(H73), C74(H74)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 1.06101(2) 0.75556(2) 0.14247(2) 0.01879(8) Uani 1 1 d D . . . .
H1 H 0.977(3) 0.822(4) 0.107(4) 0.021(19) Uiso 0.5 1 d D . P A 1
H1A H 1.155(3) 0.680(4) 0.121(5) 0.03(2) Uiso 0.5 1 d D . P B 2
O1 O 1.1042(3) 0.7510(3) -0.03791(19) 0.0596(10) Uani 1 1 d . . . . .
O2 O 0.82314(19) 0.55974(18) 0.09281(19) 0.0366(7) Uani 1 1 d . . . . .
O3 O 1.02057(19) 0.42409(16) 0.14344(18) 0.0348(6) Uani 1 1 d . . . . .
O4 O 1.0927(2) 1.08919(17) 0.1424(2) 0.0449(8) Uani 1 1 d D . . . .
O5 O 1.31221(19) 0.95785(18) 0.1057(2) 0.0431(8) Uani 1 1 d . . . . .
O6 O 1.03302(18) 0.75606(18) 0.27509(15) 0.0301(6) Uani 1 1 d . . . . .
N1 N 0.9149(2) 0.64750(18) 0.12013(18) 0.0228(6) Uani 1 1 d . . . . .
N2 N 1.0382(2) 0.56305(18) 0.15184(18) 0.0218(6) Uani 1 1 d . . . . .
N3 N 1.0761(2) 0.94916(19) 0.14898(19) 0.0251(6) Uani 1 1 d . . . . .
N4 N 1.2124(2) 0.86693(18) 0.12766(19) 0.0233(6) Uani 1 1 d . . . . .
C1 C 1.0861(3) 0.7534(3) 0.0326(2) 0.0351(9) Uani 1 1 d . . . . .
C2 C 0.9991(2) 0.6500(2) 0.14116(19) 0.0188(7) Uani 1 1 d . . . . .
C3 C 0.9045(3) 0.5636(2) 0.1161(2) 0.0283(8) Uani 1 1 d . . . . .
C4 C 0.9819(3) 0.5108(2) 0.1366(2) 0.0262(8) Uani 1 1 d . . . . .
C5 C 0.7655(3) 0.6484(3) 0.1031(3) 0.0328(9) Uani 1 1 d . . . . .
H5A H 0.7270 0.6552 0.1568 0.039 Uiso 1 1 calc R . . . .
H5B H 0.7246 0.6621 0.0621 0.039 Uiso 1 1 calc R . . . .
C6 C 0.8323(2) 0.7097(2) 0.0937(2) 0.0259(8) Uani 1 1 d . . . . .
C7 C 0.8561(3) 0.7372(3) 0.0047(2) 0.0329(9) Uani 1 1 d . . . . .
H7A H 0.9073 0.7653 -0.0004 0.040 Uiso 1 1 calc R . . . .
H7B H 0.8766 0.6858 -0.0296 0.040 Uiso 1 1 calc R . . . .
C8 C 0.7721(3) 0.7996(3) -0.0250(3) 0.0427(11) Uani 1 1 d . . . . .
H8A H 0.7912 0.8197 -0.0798 0.051 Uiso 1 1 calc R . . . .
H8B H 0.7241 0.7691 -0.0273 0.051 Uiso 1 1 calc R . . . .
C9 C 0.7322(3) 0.8775(3) 0.0315(3) 0.0482(12) Uani 1 1 d . . . . .
H9A H 0.7780 0.9116 0.0292 0.058 Uiso 1 1 calc R . . . .
H9B H 0.6768 0.9142 0.0130 0.058 Uiso 1 1 calc R . . . .
C10 C 0.7067(3) 0.8486(3) 0.1191(3) 0.0450(11) Uani 1 1 d . . . . .
H10A H 0.6570 0.8189 0.1222 0.054 Uiso 1 1 calc R . . . .
H10B H 0.6835 0.8995 0.1541 0.054 Uiso 1 1 calc R . . . .
C11 C 0.7923(3) 0.7869(3) 0.1503(2) 0.0302(8) Uani 1 1 d . . . . .
H11A H 0.8398 0.8181 0.1525 0.036 Uiso 1 1 calc R . . . .
H11B H 0.7734 0.7667 0.2052 0.036 Uiso 1 1 calc R . . . .
C12 C 1.0945(3) 0.4199(2) 0.1905(3) 0.0334(9) Uani 1 1 d . . . . .
H12A H 1.1467 0.3704 0.1737 0.040 Uiso 1 1 calc R . . . .
H12B H 1.0720 0.4137 0.2483 0.040 Uiso 1 1 calc R . . . .
C13 C 1.1260(2) 0.5068(2) 0.1744(2) 0.0228(7) Uani 1 1 d . . . . .
C14 C 1.1506(3) 0.5353(2) 0.2524(2) 0.0285(8) Uani 1 1 d . . . . .
H14A H 1.0988 0.5380 0.2969 0.034 Uiso 1 1 calc R . . . .
H14B H 1.1618 0.5930 0.2447 0.034 Uiso 1 1 calc R . . . .
C15 C 1.2384(3) 0.4705(3) 0.2739(3) 0.0399(10) Uani 1 1 d . . . . .
H15A H 1.2542 0.4889 0.3236 0.048 Uiso 1 1 calc R . . . .
H15B H 1.2263 0.4134 0.2838 0.048 Uiso 1 1 calc R . . . .
C16 C 1.3197(3) 0.4651(3) 0.2051(3) 0.0525(13) Uani 1 1 d . . . . .
H16A H 1.3740 0.4224 0.2189 0.063 Uiso 1 1 calc R . . . .
H16B H 1.3351 0.5211 0.1985 0.063 Uiso 1 1 calc R . . . .
C17 C 1.2971(3) 0.4399(3) 0.1247(3) 0.0516(13) Uani 1 1 d . . . . .
H17A H 1.2912 0.3803 0.1286 0.062 Uiso 1 1 calc R . . . .
H17B H 1.3483 0.4427 0.0810 0.062 Uiso 1 1 calc R . . . .
C18 C 1.2061(3) 0.5000(3) 0.1035(2) 0.0342(9) Uani 1 1 d . . . . .
H18A H 1.2156 0.5575 0.0899 0.041 Uiso 1 1 calc R . . . .
H18B H 1.1900 0.4775 0.0559 0.041 Uiso 1 1 calc R . . . .
C19 C 1.1210(2) 0.8628(2) 0.1429(2) 0.0204(7) Uani 1 1 d . . . . .
C20 C 1.1364(3) 1.0032(2) 0.1371(3) 0.0331(9) Uani 1 1 d . . . . .
C21 C 1.2223(3) 0.9519(2) 0.1235(3) 0.0321(9) Uani 1 1 d . . . . .
C23 C 0.9786(3) 1.0034(2) 0.1723(2) 0.0285(8) Uani 1 1 d D . . . .
C24 C 0.9334(3) 0.9780(3) 0.2551(2) 0.0362(9) Uani 1 1 d . . . . .
H24A H 0.9722 0.9811 0.2957 0.043 Uiso 1 1 calc R . . . .
H24B H 0.9284 0.9183 0.2533 0.043 Uiso 1 1 calc R . . . .
C25 C 0.8359(3) 1.0384(3) 0.2795(3) 0.0393(10) Uani 1 1 d . . . . .
H25A H 0.8075 1.0205 0.3323 0.047 Uiso 1 1 calc R . . . .
H25B H 0.8412 1.0976 0.2844 0.047 Uiso 1 1 calc R . . . .
C26 C 0.7748(3) 1.0358(3) 0.2166(3) 0.0420(11) Uani 1 1 d . . . . .
H26A H 0.7141 1.0760 0.2320 0.050 Uiso 1 1 calc R . . . .
H26B H 0.7653 0.9777 0.2150 0.050 Uiso 1 1 calc R . . . .
C27 C 0.8189(3) 1.0600(4) 0.1322(3) 0.0573(14) Uani 1 1 d . . . . .
H27A H 0.8204 1.1208 0.1319 0.069 Uiso 1 1 calc R . . . .
H27B H 0.7808 1.0529 0.0923 0.069 Uiso 1 1 calc R . . . .
C28 C 0.9189(3) 1.0033(4) 0.1079(3) 0.0502(13) Uani 1 1 d . . . . .
H28A H 0.9164 0.9439 0.0992 0.060 Uiso 1 1 calc R . . . .
H28B H 0.9473 1.0248 0.0568 0.060 Uiso 1 1 calc R . . . .
C29 C 1.3669(3) 0.8706(2) 0.1203(3) 0.0289(8) Uani 1 1 d . . . . .
H29A H 1.3814 0.8656 0.1755 0.035 Uiso 1 1 calc R . . . .
H29B H 1.4252 0.8575 0.0821 0.035 Uiso 1 1 calc R . . . .
C30 C 1.3071(2) 0.8065(2) 0.1082(2) 0.0234(7) Uani 1 1 d . . . . .
C31 C 1.3243(2) 0.7291(2) 0.1662(2) 0.0251(7) Uani 1 1 d . . . . .
H31A H 1.2805 0.6942 0.1625 0.030 Uiso 1 1 calc R . . . .
H31B H 1.3138 0.7498 0.2219 0.030 Uiso 1 1 calc R . . . .
C32 C 1.4240(3) 0.6731(3) 0.1453(2) 0.0322(9) Uani 1 1 d . . . . .
H32A H 1.4679 0.7069 0.1521 0.039 Uiso 1 1 calc R . . . .
H32B H 1.4332 0.6236 0.1824 0.039 Uiso 1 1 calc R . . . .
C33 C 1.4424(3) 0.6411(3) 0.0577(3) 0.0366(10) Uani 1 1 d . . . . .
H33A H 1.4025 0.6027 0.0524 0.044 Uiso 1 1 calc R . . . .
H33B H 1.5070 0.6080 0.0443 0.044 Uiso 1 1 calc R . . . .
C34 C 1.4234(3) 0.7174(3) -0.0026(2) 0.0303(8) Uani 1 1 d . . . . .
H34A H 1.4685 0.7517 -0.0023 0.036 Uiso 1 1 calc R . . . .
H34B H 1.4312 0.6949 -0.0574 0.036 Uiso 1 1 calc R . . . .
C35 C 1.3245(2) 0.7754(2) 0.0198(2) 0.0253(7) Uani 1 1 d . . . . .
H35A H 1.3161 0.8254 -0.0167 0.030 Uiso 1 1 calc R . . . .
H35B H 1.2793 0.7431 0.0130 0.030 Uiso 1 1 calc R . . . .
C36 C 0.9494(3) 0.7385(3) 0.3251(2) 0.0336(9) Uani 1 1 d . . . . .
H36A H 0.9502 0.6773 0.3230 0.040 Uiso 1 1 calc R . . . .
H36B H 0.8931 0.7730 0.3064 0.040 Uiso 1 1 calc R . . . .
C37 C 0.9539(3) 0.7642(3) 0.4105(3) 0.0474(12) Uani 1 1 d . . . . .
H37A H 0.9227 0.7309 0.4514 0.057 Uiso 1 1 calc R . . . .
H37B H 0.9259 0.8258 0.4197 0.057 Uiso 1 1 calc R . . . .
C38 C 1.0583(3) 0.7420(3) 0.4118(3) 0.0472(11) Uani 1 1 d . . . . .
H38A H 1.0730 0.7734 0.4546 0.057 Uiso 1 1 calc R . . . .
H38B H 1.0830 0.6799 0.4196 0.057 Uiso 1 1 calc R . . . .
C39 C 1.0960(3) 0.7714(3) 0.3280(2) 0.0348(9) Uani 1 1 d . . . . .
H39A H 1.0953 0.8327 0.3282 0.042 Uiso 1 1 calc R . . . .
H39B H 1.1596 0.7379 0.3100 0.042 Uiso 1 1 calc R . . . .
C22 C 1.0031(4) 1.0919(3) 0.1868(4) 0.0342(14) Uani 0.75 1 d D . P C 1
H22A H 0.9571 1.1405 0.1682 0.041 Uiso 0.75 1 calc R . P C 1
H22B H 1.0026 1.0993 0.2446 0.041 Uiso 0.75 1 calc R . P C 1
C22A C 0.9978(6) 1.0931(7) 0.1399(13) 0.040(5) Uani 0.25 1 d D . P C 2
H22C H 0.9851 1.1035 0.0842 0.047 Uiso 0.25 1 calc R . P C 2
H22D H 0.9573 1.1402 0.1739 0.047 Uiso 0.25 1 calc R . P C 2
F25 F 0.8475(5) 0.1150(6) 0.4635(6) 0.095(2) Uani 0.5 1 d . . P D 1
C75 C 0.9127(3) -0.0081(3) 0.5366(3) 0.0516(12) Uani 1 1 d . . . . .
H75 H 0.8537 -0.0132 0.5613 0.062 Uiso 1 1 calc R . . . .
C76 C 0.9216(3) 0.0574(3) 0.4819(3) 0.0499(12) Uani 1 1 d . . . . .
H76 H 0.8680 0.0966 0.4693 0.060 Uiso 0.5 1 calc R . P D 2
C77 C 1.0076(4) 0.0668(4) 0.4451(3) 0.0535(13) Uani 1 1 d . . . . .
H77 H 1.0123 0.1121 0.4082 0.064 Uiso 1 1 calc R . . . .
F4 F 0.69374(18) 0.42744(19) 0.06578(15) 0.0490(7) Uani 1 1 d . . . . .
F5 F 0.63239(18) 0.52943(15) 0.15359(17) 0.0454(6) Uani 1 1 d . . . . .
F6 F 0.54756(15) 0.45255(15) 0.11657(14) 0.0337(5) Uani 1 1 d . . . . .
F16 F 0.45897(18) 0.1066(2) 0.05479(15) 0.0517(7) Uani 1 1 d . . . . .
F17 F 0.49670(18) -0.00429(16) 0.13164(17) 0.0486(7) Uani 1 1 d . . . . .
F18 F 0.58924(15) 0.07908(16) 0.10030(14) 0.0389(6) Uani 1 1 d . . . . .
F22 F 0.6849(3) 0.0615(2) 0.6717(2) 0.0888(13) Uani 1 1 d . . . . .
F23 F 0.5814(2) 0.1822(2) 0.67436(18) 0.0814(12) Uani 1 1 d . . . . .
F24 F 0.7203(3) 0.1744(3) 0.6216(2) 0.0900(12) Uani 1 1 d . . . . .
F1 F 0.9116(4) 0.2365(4) 0.3080(5) 0.0784(18) Uani 0.65 1 d D U P E 1
F2 F 0.8947(4) 0.3744(4) 0.2989(4) 0.0616(14) Uani 0.65 1 d D U P E 1
F3 F 0.8426(3) 0.3179(4) 0.4064(2) 0.0545(12) Uani 0.65 1 d D U P E 1
F7 F 0.4545(4) 0.6042(5) 0.4060(5) 0.0587(17) Uani 0.55 1 d D U P F 1
F8 F 0.3414(6) 0.5969(4) 0.3514(4) 0.0608(17) Uani 0.55 1 d D U P F 1
F9 F 0.3185(5) 0.6418(4) 0.4729(4) 0.070(2) Uani 0.55 1 d D U P F 1
F10 F 0.3553(7) 0.3010(5) 0.6731(6) 0.070(3) Uani 0.5 1 d D U P G 1
F11 F 0.2709(8) 0.4317(6) 0.6856(7) 0.068(3) Uani 0.5 1 d D U P G 1
F12 F 0.2291(5) 0.3349(6) 0.6271(7) 0.072(2) Uani 0.5 1 d D U P G 1
F13 F 0.1855(3) 0.1213(3) 0.2993(3) 0.0547(11) Uani 0.75 1 d D U P H 1
F14 F 0.1952(4) 0.1823(4) 0.4056(2) 0.0565(13) Uani 0.75 1 d D U P H 1
F15 F 0.1573(3) 0.2587(3) 0.3018(4) 0.0755(17) Uani 0.75 1 d D U P H 1
F19 F 0.7204(4) -0.0996(3) 0.3611(4) 0.0807(18) Uani 0.75 1 d D U P I 1
F20 F 0.5768(3) -0.0943(3) 0.3858(4) 0.0751(15) Uani 0.75 1 d D U P I 1
F21 F 0.6595(4) -0.1368(3) 0.4754(3) 0.0728(15) Uani 0.75 1 d D U P I 1
F1A F 0.9239(5) 0.2850(8) 0.2627(5) 0.064(2) Uani 0.35 1 d D U P E 2
F2A F 0.8664(8) 0.3843(6) 0.3435(8) 0.072(3) Uani 0.35 1 d D U P E 2
F3A F 0.8738(7) 0.2459(7) 0.3748(8) 0.076(2) Uani 0.35 1 d D U P E 2
F7A F 0.3698(7) 0.6330(5) 0.4823(5) 0.065(2) Uani 0.45 1 d D U P F 2
F8A F 0.4400(7) 0.5941(6) 0.3647(6) 0.085(3) Uani 0.45 1 d D U P F 2
F9A F 0.2941(5) 0.6107(5) 0.3955(7) 0.078(2) Uani 0.45 1 d D U P F 2
F10A F 0.3628(7) 0.3372(6) 0.6865(6) 0.073(3) Uani 0.5 1 d D U P G 2
F11A F 0.2361(6) 0.4314(7) 0.6703(7) 0.072(3) Uani 0.5 1 d D U P G 2
F12A F 0.2605(6) 0.3008(5) 0.6350(7) 0.071(3) Uani 0.5 1 d D U P G 2
F13A F 0.1658(8) 0.1776(12) 0.2685(8) 0.072(3) Uani 0.25 1 d D U P H 2
F14A F 0.1999(12) 0.1439(9) 0.3881(9) 0.064(3) Uani 0.25 1 d D U P H 2
F15A F 0.1678(9) 0.2683(8) 0.3512(10) 0.062(3) Uani 0.25 1 d D U P H 2
F19A F 0.6254(11) -0.0815(7) 0.3434(6) 0.066(3) Uani 0.25 1 d D U P I 2
F20A F 0.6062(10) -0.1259(9) 0.4672(9) 0.066(3) Uani 0.25 1 d D U P I 2
F21A F 0.7355(6) -0.1148(9) 0.4103(10) 0.067(3) Uani 0.25 1 d D U P I 2
C40 C 0.6077(2) 0.2897(2) 0.3129(2) 0.0179(6) Uani 1 1 d . . . . .
C41 C 0.6952(2) 0.2800(2) 0.3369(2) 0.0194(7) Uani 1 1 d . . . . .
H41 H 0.7099 0.2447 0.3817 0.023 Uiso 1 1 calc R . . . .
C42 C 0.7610(2) 0.3221(2) 0.2953(2) 0.0217(7) Uani 1 1 d . . . . .
C43 C 0.7426(2) 0.3754(2) 0.2282(2) 0.0235(7) Uani 1 1 d . . . . .
H43 H 0.7864 0.4036 0.2010 0.028 Uiso 1 1 calc R . . . .
C44 C 0.6562(2) 0.3854(2) 0.2030(2) 0.0210(7) Uani 1 1 d . . . . .
C45 C 0.5915(2) 0.3425(2) 0.2439(2) 0.0192(7) Uani 1 1 d . . . . .
H45 H 0.5352 0.3491 0.2247 0.023 Uiso 1 1 calc R . . . .
C46 C 0.8523(2) 0.3116(2) 0.3243(2) 0.0296(8) Uani 1 1 d D . . . .
C47 C 0.6327(3) 0.4480(3) 0.1352(2) 0.0292(8) Uani 1 1 d . . . . .
C48 C 0.4560(2) 0.3339(2) 0.4264(2) 0.0172(6) Uani 1 1 d . . . . .
C49 C 0.4428(2) 0.4221(2) 0.4027(2) 0.0209(7) Uani 1 1 d . . . . .
H49 H 0.4738 0.4356 0.3522 0.025 Uiso 1 1 calc R . . . .
C50 C 0.3854(2) 0.4896(2) 0.4517(2) 0.0228(7) Uani 1 1 d . . . . .
C51 C 0.3392(2) 0.4732(2) 0.5284(2) 0.0249(7) Uani 1 1 d . . . . .
H51 H 0.3023 0.5184 0.5621 0.030 Uiso 1 1 calc R . . . .
C52 C 0.3500(2) 0.3875(2) 0.5530(2) 0.0256(8) Uani 1 1 d . . . . .
C53 C 0.4057(2) 0.3196(2) 0.5031(2) 0.0213(7) Uani 1 1 d . . . . .
H53 H 0.4099 0.2626 0.5213 0.026 Uiso 1 1 calc R . . . .
C54 C 0.3736(2) 0.5816(2) 0.4219(2) 0.0330(9) Uani 1 1 d D . . . .
C55 C 0.3025(3) 0.3655(2) 0.6349(2) 0.0394(10) Uani 1 1 d D . . . .
C56 C 0.5678(2) 0.1701(2) 0.4241(2) 0.0182(6) Uani 1 1 d . . . . .
C57 C 0.5940(2) 0.1814(2) 0.4991(2) 0.0224(7) Uani 1 1 d . . . . .
H57 H 0.5855 0.2379 0.5174 0.027 Uiso 1 1 calc R . . . .
C58 C 0.6321(3) 0.1121(2) 0.5477(2) 0.0260(8) Uani 1 1 d . . . . .
C59 C 0.6488(2) 0.0270(2) 0.5220(2) 0.0254(8) Uani 1 1 d . . . . .
H59 H 0.6744 -0.0196 0.5542 0.030 Uiso 1 1 calc R . . . .
C60 C 0.6265(2) 0.0135(2) 0.4474(2) 0.0223(7) Uani 1 1 d . . . . .
C61 C 0.5859(2) 0.0832(2) 0.3996(2) 0.0198(7) Uani 1 1 d . . . . .
H61 H 0.5705 0.0716 0.3499 0.024 Uiso 1 1 calc R . . . .
C62 C 0.6534(3) 0.1308(3) 0.6288(3) 0.0405(10) Uani 1 1 d . . . . .
C63 C 0.6461(2) -0.0775(2) 0.4166(2) 0.0305(8) Uani 1 1 d D . . . .
C64 C 0.4592(2) 0.2201(2) 0.3104(2) 0.0175(6) Uani 1 1 d . . . . .
C65 C 0.3641(2) 0.2241(2) 0.3360(2) 0.0198(7) Uani 1 1 d . . . . .
H65 H 0.3330 0.2549 0.3831 0.024 Uiso 1 1 calc R . . . .
C66 C 0.3148(2) 0.1830(2) 0.2927(2) 0.0213(7) Uani 1 1 d . . . . .
C67 C 0.3576(2) 0.1360(2) 0.2227(2) 0.0220(7) Uani 1 1 d . . . . .
H67 H 0.3248 0.1074 0.1950 0.026 Uiso 1 1 calc R . . . .
C68 C 0.4517(2) 0.1326(2) 0.1948(2) 0.0208(7) Uani 1 1 d . . . . .
C69 C 0.5000(2) 0.1745(2) 0.2372(2) 0.0200(7) Uani 1 1 d . . . . .
H69 H 0.5622 0.1724 0.2163 0.024 Uiso 1 1 calc R . . . .
C70 C 0.2133(2) 0.1885(2) 0.3238(2) 0.0283(8) Uani 1 1 d D . . . .
C71 C 0.4988(2) 0.0791(3) 0.1213(2) 0.0279(8) Uani 1 1 d . . . . .
B1 B 0.5227(2) 0.2534(2) 0.3679(2) 0.0162(7) Uani 1 1 d . . . . .
F26 F 0.1674(5) 0.3876(5) 0.4601(5) 0.084(2) Uani 0.5 1 d . . P J 1
C72 C -0.0116(4) 0.5674(4) 0.5526(3) 0.0536(13) Uani 1 1 d . . . . .
H72 H -0.0197 0.6132 0.5883 0.064 Uiso 1 1 calc R . . . .
C73 C 0.0747(4) 0.5110(4) 0.5325(4) 0.0568(14) Uani 1 1 d . . . . .
H73 H 0.1256 0.5181 0.5543 0.068 Uiso 1 1 calc R . . . .
C74 C 0.0852(4) 0.4439(3) 0.4799(3) 0.0514(12) Uani 1 1 d . . . . .
H74 H 0.1437 0.4055 0.4662 0.062 Uiso 0.5 1 calc R . P J 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 H1 1.599(5) . ?
Ru1 H1A 1.599(5) . ?
Ru1 O6 2.168(2) . ?
Ru1 C1 1.797(4) . ?
Ru1 C2 2.112(3) . ?
Ru1 C19 2.116(3) . ?
O1 C1 1.155(5) . ?
O2 C3 1.353(4) . ?
O2 C5 1.452(5) . ?
O3 C4 1.358(4) . ?
O3 C12 1.443(5) . ?
O4 C20 1.355(4) . ?
O4 C22 1.408(5) . ?
O4 C22A 1.413(7) . ?
O5 C21 1.355(4) . ?
O5 C29 1.451(5) . ?
O6 C36 1.462(4) . ?
O6 C39 1.460(5) . ?
N1 C2 1.373(4) . ?
N1 C3 1.385(4) . ?
N1 C6 1.487(4) . ?
N2 C2 1.371(4) . ?
N2 C4 1.380(4) . ?
N2 C13 1.482(4) . ?
N3 C19 1.364(4) . ?
N3 C20 1.380(5) . ?
N3 C23 1.491(4) . ?
N4 C19 1.367(4) . ?
N4 C21 1.389(4) . ?
N4 C30 1.489(4) . ?
C3 C4 1.329(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.549(5) . ?
C6 C7 1.527(5) . ?
C6 C11 1.513(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.526(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.519(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.518(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.551(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.564(5) . ?
C13 C14 1.521(5) . ?
C13 C18 1.518(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.532(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.510(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.523(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.533(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 C21 1.324(5) . ?
C23 C24 1.510(5) . ?
C23 C28 1.502(6) . ?
C23 C22 1.576(6) . ?
C23 C22A 1.573(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.530(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.506(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.519(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.537(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.554(5) . ?
C30 C31 1.519(5) . ?
C30 C35 1.527(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.521(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.520(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.532(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.527(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.509(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.515(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.509(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
F25 C76 1.315(9) . ?
C75 H75 0.9300 . ?
C75 C76 1.363(7) . ?
C75 C77 1.382(7) 2_756 ?
C76 H76 0.9300 . ?
C76 C77 1.371(7) . ?
C77 C75 1.382(7) 2_756 ?
C77 H77 0.9300 . ?
F4 C47 1.341(4) . ?
F5 C47 1.341(5) . ?
F6 C47 1.344(4) . ?
F16 C71 1.343(5) . ?
F17 C71 1.334(4) . ?
F18 C71 1.340(4) . ?
F22 C62 1.308(5) . ?
F23 C62 1.318(5) . ?
F24 C62 1.341(6) . ?
F1 C46 1.301(5) . ?
F2 C46 1.328(5) . ?
F3 C46 1.350(5) . ?
F7 C54 1.329(5) . ?
F8 C54 1.326(5) . ?
F9 C54 1.323(5) . ?
F10 C55 1.328(6) . ?
F11 C55 1.316(6) . ?
F12 C55 1.334(6) . ?
F13 C70 1.342(5) . ?
F14 C70 1.341(5) . ?
F15 C70 1.290(5) . ?
F19 C63 1.303(4) . ?
F20 C63 1.318(5) . ?
F21 C63 1.325(5) . ?
F1A C46 1.347(6) . ?
F2A C46 1.288(7) . ?
F3A C46 1.314(6) . ?
F7A C54 1.306(6) . ?
F8A C54 1.300(6) . ?
F9A C54 1.303(6) . ?
F10A C55 1.327(6) . ?
F11A C55 1.326(6) . ?
F12A C55 1.332(6) . ?
F13A C70 1.292(10) . ?
F14A C70 1.267(11) . ?
F15A C70 1.336(11) . ?
F19A C63 1.310(7) . ?
F20A C63 1.285(7) . ?
F21A C63 1.307(7) . ?
C40 C41 1.401(5) . ?
C40 C45 1.403(5) . ?
C40 B1 1.648(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.398(5) . ?
C42 C43 1.387(5) . ?
C42 C46 1.490(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.393(5) . ?
C44 C45 1.389(4) . ?
C44 C47 1.490(5) . ?
C45 H45 0.9300 . ?
C48 C49 1.408(5) . ?
C48 C53 1.405(4) . ?
C48 B1 1.647(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.390(5) . ?
C50 C51 1.389(5) . ?
C50 C54 1.495(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.377(5) . ?
C52 C53 1.392(5) . ?
C52 C55 1.493(5) . ?
C53 H53 0.9300 . ?
C56 C57 1.397(5) . ?
C56 C61 1.401(4) . ?
C56 B1 1.646(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.391(5) . ?
C58 C59 1.384(5) . ?
C58 C62 1.491(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.373(5) . ?
C60 C61 1.399(5) . ?
C60 C63 1.495(5) . ?
C61 H61 0.9300 . ?
C64 C65 1.402(4) . ?
C64 C69 1.407(4) . ?
C64 B1 1.642(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.397(5) . ?
C66 C67 1.380(5) . ?
C66 C70 1.501(5) . ?
C67 H67 0.9300 . ?
C67 C68 1.394(5) . ?
C68 C69 1.384(5) . ?
C68 C71 1.487(5) . ?
C69 H69 0.9300 . ?
F26 C74 1.324(8) . ?
C72 H72 0.9300 . ?
C72 C73 1.369(7) . ?
C72 C74 1.358(7) 2_566 ?
C73 H73 0.9300 . ?
C73 C74 1.369(7) . ?
C74 C72 1.358(7) 2_566 ?
C74 H74 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
O6 Ru1 H1 110(3) . . ?
O6 Ru1 H1A 104(3) . . ?
C1 Ru1 H1 71(3) . . ?
C1 Ru1 H1A 75(3) . . ?
C1 Ru1 O6 178.89(17) . . ?
C1 Ru1 C2 89.64(15) . . ?
C1 Ru1 C19 90.00(15) . . ?
C2 Ru1 H1 93(3) . . ?
C2 Ru1 H1A 82(3) . . ?
C2 Ru1 O6 90.14(11) . . ?
C2 Ru1 C19 178.96(13) . . ?
C19 Ru1 H1 86(3) . . ?
C19 Ru1 H1A 99(3) . . ?
C19 Ru1 O6 90.23(11) . . ?
C3 O2 C5 103.9(3) . . ?
C4 O3 C12 103.8(3) . . ?
C20 O4 C22 104.4(3) . . ?
C20 O4 C22A 104.8(5) . . ?
C21 O5 C29 104.1(3) . . ?
C36 O6 Ru1 125.1(2) . . ?
C39 O6 Ru1 125.2(2) . . ?
C39 O6 C36 109.7(3) . . ?
C2 N1 C3 113.1(3) . . ?
C2 N1 C6 137.9(3) . . ?
C3 N1 C6 108.8(3) . . ?
C2 N2 C4 113.0(3) . . ?
C2 N2 C13 138.2(3) . . ?
C4 N2 C13 108.8(3) . . ?
C19 N3 C20 113.3(3) . . ?
C19 N3 C23 137.7(3) . . ?
C20 N3 C23 108.7(3) . . ?
C19 N4 C21 112.9(3) . . ?
C19 N4 C30 138.5(3) . . ?
C21 N4 C30 108.4(3) . . ?
O1 C1 Ru1 178.6(5) . . ?
N1 C2 Ru1 130.3(2) . . ?
N2 C2 Ru1 128.5(2) . . ?
N2 C2 N1 100.9(3) . . ?
O2 C3 N1 113.9(3) . . ?
C4 C3 O2 140.0(3) . . ?
C4 C3 N1 106.2(3) . . ?
O3 C4 N2 114.2(3) . . ?
C3 C4 O3 138.9(3) . . ?
C3 C4 N2 106.8(3) . . ?
O2 C5 H5A 110.2 . . ?
O2 C5 H5B 110.2 . . ?
O2 C5 C6 107.4(3) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
N1 C6 C5 98.2(3) . . ?
N1 C6 C7 110.3(3) . . ?
N1 C6 C11 112.8(3) . . ?
C7 C6 C5 111.9(3) . . ?
C11 C6 C5 110.4(3) . . ?
C11 C6 C7 112.5(3) . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 C6 111.7(3) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.2(4) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.2(4) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 C11 111.3(4) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C6 C11 C10 109.9(3) . . ?
C6 C11 H11A 109.7 . . ?
C6 C11 H11B 109.7 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O3 C12 H12A 110.3 . . ?
O3 C12 H12B 110.3 . . ?
O3 C12 C13 107.1(3) . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
N2 C13 C12 98.7(3) . . ?
N2 C13 C14 113.3(3) . . ?
N2 C13 C18 110.6(3) . . ?
C14 C13 C12 109.6(3) . . ?
C18 C13 C12 112.7(3) . . ?
C18 C13 C14 111.4(3) . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C13 C14 C15 109.7(3) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 C14 110.4(4) . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C15 C16 C17 111.6(4) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C16 C17 C18 111.9(4) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C13 C18 C17 111.4(3) . . ?
C13 C18 H18A 109.3 . . ?
C13 C18 H18B 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
N3 C19 Ru1 128.0(2) . . ?
N3 C19 N4 100.9(3) . . ?
N4 C19 Ru1 130.7(2) . . ?
O4 C20 N3 113.9(3) . . ?
C21 C20 O4 139.6(4) . . ?
C21 C20 N3 106.5(3) . . ?
O5 C21 N4 114.1(3) . . ?
C20 C21 O5 139.6(3) . . ?
C20 C21 N4 106.3(3) . . ?
N3 C23 C24 111.9(3) . . ?
N3 C23 C28 112.4(3) . . ?
N3 C23 C22 98.0(3) . . ?
N3 C23 C22A 97.1(5) . . ?
C24 C23 C22 105.1(4) . . ?
C24 C23 C22A 130.7(9) . . ?
C28 C23 C24 111.5(3) . . ?
C28 C23 C22 117.1(4) . . ?
C28 C23 C22A 91.3(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 C25 110.7(4) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 C24 110.5(3) . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C25 C26 C27 111.1(4) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C28 111.6(4) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C23 C28 C27 111.9(4) . . ?
C23 C28 H28A 109.2 . . ?
C23 C28 H28B 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
O5 C29 H29A 110.3 . . ?
O5 C29 H29B 110.3 . . ?
O5 C29 C30 107.3(3) . . ?
H29A C29 H29B 108.5 . . ?
C30 C29 H29A 110.3 . . ?
C30 C29 H29B 110.3 . . ?
N4 C30 C29 98.7(3) . . ?
N4 C30 C31 113.9(3) . . ?
N4 C30 C35 110.3(3) . . ?
C31 C30 C29 111.1(3) . . ?
C31 C30 C35 110.3(3) . . ?
C35 C30 C29 112.1(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 C32 110.9(3) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 C31 110.3(3) . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C32 C33 C34 111.2(3) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 C33 111.2(3) . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C30 C35 C34 110.9(3) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.0 . . ?
O6 C36 H36A 110.9 . . ?
O6 C36 H36B 110.9 . . ?
O6 C36 C37 104.5(3) . . ?
H36A C36 H36B 108.9 . . ?
C37 C36 H36A 110.9 . . ?
C37 C36 H36B 110.9 . . ?
C36 C37 H37A 111.3 . . ?
C36 C37 H37B 111.3 . . ?
C36 C37 C38 102.5(3) . . ?
H37A C37 H37B 109.2 . . ?
C38 C37 H37A 111.3 . . ?
C38 C37 H37B 111.3 . . ?
C37 C38 H38A 111.3 . . ?
C37 C38 H38B 111.3 . . ?
H38A C38 H38B 109.2 . . ?
C39 C38 C37 102.2(4) . . ?
C39 C38 H38A 111.3 . . ?
C39 C38 H38B 111.3 . . ?
O6 C39 C38 104.7(3) . . ?
O6 C39 H39A 110.8 . . ?
O6 C39 H39B 110.8 . . ?
C38 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
O4 C22 C23 108.1(3) . . ?
O4 C22 H22A 110.1 . . ?
O4 C22 H22B 110.1 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
O4 C22A C23 107.9(5) . . ?
O4 C22A H22C 110.1 . . ?
O4 C22A H22D 110.1 . . ?
C23 C22A H22C 110.1 . . ?
C23 C22A H22D 110.1 . . ?
H22C C22A H22D 108.4 . . ?
C76 C75 H75 120.4 . . ?
C76 C75 C77 119.2(5) . 2_756 ?
C77 C75 H75 120.4 2_756 . ?
F25 C76 C75 121.0(6) . . ?
F25 C76 C77 117.4(6) . . ?
C75 C76 H76 119.2 . . ?
C75 C76 C77 121.6(5) . . ?
C77 C76 H76 119.2 . . ?
C75 C77 H77 120.4 2_756 . ?
C76 C77 C75 119.1(5) . 2_756 ?
C76 C77 H77 120.4 . . ?
C41 C40 C45 115.8(3) . . ?
C41 C40 B1 123.0(3) . . ?
C45 C40 B1 120.7(3) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.7(3) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C46 119.8(3) . . ?
C43 C42 C41 121.4(3) . . ?
C43 C42 C46 118.8(3) . . ?
C42 C43 H43 121.1 . . ?
C42 C43 C44 117.8(3) . . ?
C44 C43 H43 121.1 . . ?
C43 C44 C47 118.2(3) . . ?
C45 C44 C43 120.6(3) . . ?
C45 C44 C47 121.1(3) . . ?
C40 C45 H45 118.6 . . ?
C44 C45 C40 122.7(3) . . ?
C44 C45 H45 118.6 . . ?
F1 C46 F2 108.9(5) . . ?
F1 C46 F3 103.8(5) . . ?
F1 C46 C42 114.8(4) . . ?
F2 C46 F3 101.9(4) . . ?
F2 C46 C42 113.8(4) . . ?
F3 C46 C42 112.5(3) . . ?
F1A C46 C42 110.5(5) . . ?
F2A C46 F1A 101.2(7) . . ?
F2A C46 F3A 116.4(8) . . ?
F2A C46 C42 113.2(6) . . ?
F3A C46 F1A 98.5(7) . . ?
F3A C46 C42 114.9(5) . . ?
F4 C47 F6 106.4(3) . . ?
F4 C47 C44 112.6(3) . . ?
F5 C47 F4 106.3(3) . . ?
F5 C47 F6 106.0(3) . . ?
F5 C47 C44 112.2(3) . . ?
F6 C47 C44 112.9(3) . . ?
C49 C48 B1 122.9(3) . . ?
C53 C48 C49 114.7(3) . . ?
C53 C48 B1 122.3(3) . . ?
C48 C49 H49 118.7 . . ?
C50 C49 C48 122.6(3) . . ?
C50 C49 H49 118.7 . . ?
C49 C50 C54 119.6(3) . . ?
C51 C50 C49 121.0(3) . . ?
C51 C50 C54 119.3(3) . . ?
C50 C51 H51 121.2 . . ?
C52 C51 C50 117.7(3) . . ?
C52 C51 H51 121.2 . . ?
C51 C52 C53 121.3(3) . . ?
C51 C52 C55 120.4(3) . . ?
C53 C52 C55 118.3(3) . . ?
C48 C53 H53 118.7 . . ?
C52 C53 C48 122.6(3) . . ?
C52 C53 H53 118.7 . . ?
F7 C54 C50 112.3(4) . . ?
F8 C54 F7 103.0(5) . . ?
F8 C54 C50 114.2(4) . . ?
F9 C54 F7 104.8(5) . . ?
F9 C54 F8 105.8(5) . . ?
F9 C54 C50 115.6(4) . . ?
F7A C54 C50 110.2(5) . . ?
F8A C54 F7A 107.0(7) . . ?
F8A C54 F9A 108.1(7) . . ?
F8A C54 C50 114.8(5) . . ?
F9A C54 F7A 104.9(6) . . ?
F9A C54 C50 111.3(5) . . ?
F10 C55 F12 103.3(7) . . ?
F10 C55 C52 113.7(6) . . ?
F11 C55 F10 107.7(7) . . ?
F11 C55 F12 106.7(7) . . ?
F11 C55 C52 114.3(7) . . ?
F12 C55 C52 110.4(6) . . ?
F10A C55 F12A 103.1(7) . . ?
F10A C55 C52 111.8(6) . . ?
F11A C55 F10A 107.7(7) . . ?
F11A C55 F12A 104.7(7) . . ?
F11A C55 C52 113.7(7) . . ?
F12A C55 C52 115.0(6) . . ?
C57 C56 C61 115.0(3) . . ?
C57 C56 B1 121.9(3) . . ?
C61 C56 B1 123.1(3) . . ?
C56 C57 H57 118.6 . . ?
C58 C57 C56 122.9(3) . . ?
C58 C57 H57 118.6 . . ?
C57 C58 C62 118.9(3) . . ?
C59 C58 C57 120.7(3) . . ?
C59 C58 C62 120.4(3) . . ?
C58 C59 H59 121.0 . . ?
C60 C59 C58 118.0(3) . . ?
C60 C59 H59 121.0 . . ?
C59 C60 C61 121.2(3) . . ?
C59 C60 C63 119.4(3) . . ?
C61 C60 C63 119.4(3) . . ?
C56 C61 H61 118.9 . . ?
C60 C61 C56 122.1(3) . . ?
C60 C61 H61 118.9 . . ?
F22 C62 F23 108.5(4) . . ?
F22 C62 F24 104.2(4) . . ?
F22 C62 C58 114.5(4) . . ?
F23 C62 F24 103.7(4) . . ?
F23 C62 C58 112.8(4) . . ?
F24 C62 C58 112.2(4) . . ?
F19 C63 F20 106.5(5) . . ?
F19 C63 F21 105.2(4) . . ?
F19 C63 C60 114.3(3) . . ?
F20 C63 F21 103.1(4) . . ?
F20 C63 C60 114.2(3) . . ?
F21 C63 C60 112.6(4) . . ?
F19A C63 C60 113.5(6) . . ?
F20A C63 F19A 110.7(10) . . ?
F20A C63 F21A 104.7(10) . . ?
F20A C63 C60 112.0(8) . . ?
F21A C63 F19A 105.4(9) . . ?
F21A C63 C60 109.9(7) . . ?
C65 C64 C69 115.3(3) . . ?
C65 C64 B1 122.5(3) . . ?
C69 C64 B1 121.6(3) . . ?
C64 C65 H65 119.1 . . ?
C66 C65 C64 121.8(3) . . ?
C66 C65 H65 119.1 . . ?
C65 C66 C70 119.3(3) . . ?
C67 C66 C65 121.5(3) . . ?
C67 C66 C70 119.2(3) . . ?
C66 C67 H67 121.1 . . ?
C66 C67 C68 117.9(3) . . ?
C68 C67 H67 121.1 . . ?
C67 C68 C71 117.8(3) . . ?
C69 C68 C67 120.5(3) . . ?
C69 C68 C71 121.6(3) . . ?
C64 C69 H69 118.5 . . ?
C68 C69 C64 122.9(3) . . ?
C68 C69 H69 118.5 . . ?
F13 C70 C66 112.5(3) . . ?
F14 C70 F13 102.6(4) . . ?
F14 C70 C66 112.5(4) . . ?
F15 C70 F13 106.9(4) . . ?
F15 C70 F14 107.9(4) . . ?
F15 C70 C66 113.7(3) . . ?
F13A C70 F15A 102.0(9) . . ?
F13A C70 C66 114.5(7) . . ?
F14A C70 F13A 113.3(11) . . ?
F14A C70 F15A 100.4(10) . . ?
F14A C70 C66 113.5(9) . . ?
F15A C70 C66 111.5(6) . . ?
F16 C71 C68 112.7(3) . . ?
F17 C71 F16 105.9(3) . . ?
F17 C71 F18 106.0(3) . . ?
F17 C71 C68 112.5(3) . . ?
F18 C71 F16 105.9(3) . . ?
F18 C71 C68 113.2(3) . . ?
C48 B1 C40 107.6(3) . . ?
C56 B1 C40 109.4(3) . . ?
C56 B1 C48 110.7(3) . . ?
C64 B1 C40 112.0(3) . . ?
C64 B1 C48 109.5(3) . . ?
C64 B1 C56 107.7(3) . . ?
C73 C72 H72 120.2 . . ?
C74 C72 H72 120.2 2_566 . ?
C74 C72 C73 119.6(5) 2_566 . ?
C72 C73 H73 120.3 . . ?
C74 C73 C72 119.4(5) . . ?
C74 C73 H73 120.3 . . ?
F26 C74 C72 118.2(6) . 2_566 ?
F26 C74 C73 120.8(6) . . ?
C72 C74 C73 121.0(5) 2_566 . ?
C72 C74 H74 119.5 2_566 . ?
C73 C74 H74 119.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT410_e17mkw36            
;
PROBLEM: Short Intra H...H Contact  H28B     ..H22C     .       1.61 Ang.  
RESPONSE: Short contact pertains to a disordered region.
;
####################################################################### 
# 
# 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_e17mkw19
_database_code_depnum_ccdc_archive 'CCDC 1882151'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2018-11-30 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;
_audit_creation_date             2017-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H77 N4 O Ru Zn, C H2 Cl2, C32 H12 B F24'
_chemical_formula_sum            'C89 H91 B Cl2 F24 N4 O Ru Zn'
_chemical_formula_weight         1936.80
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Yellow block'
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1638(4)
_cell_length_b                   17.7078(6)
_cell_length_c                   19.6253(6)
_cell_angle_alpha                95.885(2)
_cell_angle_beta                 94.337(2)
_cell_angle_gamma                98.208(2)
_cell_volume                     4485.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14279
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.3710
_cell_measurement_theta_min      3.6910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.493
_exptl_crystal_size_min          0.41
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40172
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.397
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15414
_reflns_number_total             19792
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1246
_refine_ls_number_reflns         19792
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.059
_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)+(0.0431P)²+2.8838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          
;
In e17mkw9, the asymmetric unit comprises one cation, one 
anion and one molecule of dichloromethane. H1 and H2 in 
the cation were located a refined without restraints. The 
hydrogens attached to C26 were similarly located and 
refined subject to being located at a distance of 0.98 Angstroms 
from C26. Fluoride disorder was modelled for two of the 
BarF  CF3 moieties. In particular, F1-F3 were disordered 
over 2 sites in a 75:25 ratio while F13-15 were disordered 
over 3 sites in a 50:40:10 ratio. C-F and F...F distance 
restraints were included in the model for fractional 
occupancy fluorines. The solvent molecule exhibited 
55:45 disorder and C-Cl distances were restrained to 
being similar in both moieties. ADP restraints were 
included for fractional occupancy atoms.
;
_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
 C26-H26A = C26-H26B = C26-H26C
 0.98 with sigma of 0.005
 F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F2A-F3A \\sim F2A-F1A \\sim F3A-F1A
 with sigma of 0.02
 C79-F13 \\sim C79-F14 \\sim C79-F15 \\sim C79-F13A \\sim C79-F15A \\sim
C79-F14A
 with sigma of 0.01
 Cl00-C89 \\sim Cl-C89A \\sim Cl1A-C89A \\sim Cl1-C89
 with sigma of 0.005
 C79-F14B \\sim C79-F13 \\sim C79-F15A \\sim C79-F13B \\sim C79-F14A \\sim
C79-F14 \\sim C79-F15 \\sim C79-
 F13A \\sim C79-F15B
 with sigma of 0.01
 F13-F14 \\sim F14-F15 \\sim F15-F13 \\sim F13A-F14A \\sim F14A-F15A \\sim
F15A-F13A \\sim F13B-F14B ~
 F14B-F15B \\sim F15B-F13B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F1 \\sim F1 \\sim F2 \\sim F2 \\sim F3 \\sim F3 \\sim F1A \\sim F1A \\sim F2A
\\sim F2A \\sim F3A \\sim F3A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01
F13 \\sim F14 \\sim F15 \\sim F13A \\sim F14A \\sim F15A \\sim F13B \\sim F14B
\\sim F15B: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(C89A) = Uanis(C89)
4. Others
 Fixed Sof: Cl(0.45) Cl1A(0.45) C89A(0.45) H89C(0.45) H89D(0.45) Cl00(0.55)
 Cl1(0.55) C89(0.55) H89A(0.55) H89B(0.55) F1(0.75) F2(0.75) F3(0.75) F13(0.5)
 F14(0.5) F15(0.5) F1A(0.25) F2A(0.25) F3A(0.25) F13A(0.4) F14A(0.4) F15A(0.4)
 F13B(0.1) F14B(0.1) F15B(0.1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C39(H39), C42(H42), C51(H51), C54(H54)
5.b Secondary CH2 refined with riding coordinates:
 C89A(H89C,H89D), C89(H89A,H89B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22),
 C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C47(H47), C48(H48), C49(H49),
  C58(H58), C60(H60), C62(H62), C66(H66), C68(H68), C70(H70), C74(H74),
 C76(H76), C78(H78), C82(H82), C84(H84), C86(H86)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.61118(2) 0.32114(2) 0.75279(2) 0.01691(6) Uani 1 1 d . . . . .
H1 H 0.676(2) 0.3984(16) 0.7812(14) 0.033(8) Uiso 1 1 d . . . . .
H2 H 0.718(2) 0.2708(17) 0.7586(15) 0.042(9) Uiso 1 1 d . . . . .
Zn1 Zn 0.80092(2) 0.35841(2) 0.76039(2) 0.02898(9) Uani 1 1 d . . . . .
O1 O 0.44272(15) 0.41894(12) 0.77370(11) 0.0353(5) Uani 1 1 d . . . . .
N1 N 0.63244(15) 0.39964(12) 0.61588(10) 0.0191(4) Uani 1 1 d . . . . .
N2 N 0.67850(16) 0.28782(12) 0.60343(10) 0.0197(4) Uani 1 1 d . . . . .
N3 N 0.51500(16) 0.25428(12) 0.88176(10) 0.0216(5) Uani 1 1 d . . . . .
N4 N 0.64084(16) 0.34518(12) 0.91369(10) 0.0205(5) Uani 1 1 d . . . . .
C1 C 0.5028(2) 0.38051(15) 0.76039(13) 0.0216(5) Uani 1 1 d . . . . .
C2 C 0.9372(2) 0.41102(19) 0.74904(17) 0.0408(8) Uani 1 1 d . . . . .
H2A H 0.9444 0.4137 0.7010 0.061 Uiso 1 1 calc GR . . . .
H2B H 0.9883 0.3834 0.7678 0.061 Uiso 1 1 calc GR . . . .
H2C H 0.9463 0.4620 0.7727 0.061 Uiso 1 1 calc GR . . . .
C3 C 0.64235(18) 0.33798(14) 0.65090(12) 0.0173(5) Uani 1 1 d . . . . .
C4 C 0.6594(2) 0.38741(16) 0.54921(13) 0.0262(6) Uani 1 1 d . . . . .
H4 H 0.6580 0.4213 0.5161 0.031 Uiso 1 1 calc R . . . .
C5 C 0.6878(2) 0.31810(16) 0.54154(13) 0.0259(6) Uani 1 1 d . . . . .
H5 H 0.7097 0.2944 0.5019 0.031 Uiso 1 1 calc R . . . .
C6 C 0.5861(2) 0.46626(15) 0.63840(12) 0.0207(5) Uani 1 1 d . . . . .
C7 C 0.6498(2) 0.53333(16) 0.66930(13) 0.0248(6) Uani 1 1 d . . . . .
C8 C 0.6022(2) 0.59690(17) 0.68667(16) 0.0344(7) Uani 1 1 d . . . . .
H8 H 0.6418 0.6422 0.7076 0.041 Uiso 1 1 calc R . . . .
C9 C 0.4969(2) 0.59388(18) 0.67340(16) 0.0374(7) Uani 1 1 d . . . . .
H9 H 0.4665 0.6369 0.6858 0.045 Uiso 1 1 calc R . . . .
C10 C 0.4367(2) 0.52753(17) 0.64195(15) 0.0323(7) Uani 1 1 d . . . . .
H10 H 0.3661 0.5266 0.6333 0.039 Uiso 1 1 calc R . . . .
C11 C 0.4796(2) 0.46212(16) 0.62293(13) 0.0247(6) Uani 1 1 d . . . . .
C12 C 0.7667(2) 0.53699(16) 0.68079(15) 0.0304(6) Uani 1 1 d . . . . .
H12 H 0.7808 0.4854 0.6880 0.036 Uiso 1 1 calc R . . . .
C13 C 0.8185(2) 0.5601(2) 0.61764(17) 0.0499(9) Uani 1 1 d . . . . .
H13A H 0.7961 0.5215 0.5794 0.075 Uiso 1 1 calc GR . . . .
H13B H 0.8919 0.5653 0.6270 0.075 Uiso 1 1 calc GR . . . .
H13C H 0.8000 0.6083 0.6067 0.075 Uiso 1 1 calc GR . . . .
C14 C 0.8154(3) 0.5917(2) 0.74336(17) 0.0480(9) Uani 1 1 d . . . . .
H14A H 0.8042 0.6430 0.7370 0.072 Uiso 1 1 calc GR . . . .
H14B H 0.8881 0.5900 0.7488 0.072 Uiso 1 1 calc GR . . . .
H14C H 0.7848 0.5765 0.7837 0.072 Uiso 1 1 calc GR . . . .
C15 C 0.4135(2) 0.38991(16) 0.58565(15) 0.0304(6) Uani 1 1 d . . . . .
H15 H 0.4509 0.3467 0.5917 0.037 Uiso 1 1 calc R . . . .
C16 C 0.3984(3) 0.3962(2) 0.50874(16) 0.0481(9) Uani 1 1 d . . . . .
H16A H 0.3590 0.4366 0.5011 0.072 Uiso 1 1 calc GR . . . .
H16B H 0.3624 0.3484 0.4854 0.072 Uiso 1 1 calc GR . . . .
H16C H 0.4644 0.4074 0.4913 0.072 Uiso 1 1 calc GR . . . .
C17 C 0.3088(2) 0.3715(2) 0.61335(17) 0.0463(9) Uani 1 1 d . . . . .
H17A H 0.3179 0.3734 0.6625 0.069 Uiso 1 1 calc GR . . . .
H17B H 0.2766 0.3210 0.5939 0.069 Uiso 1 1 calc GR . . . .
H17C H 0.2660 0.4085 0.6010 0.069 Uiso 1 1 calc GR . . . .
C18 C 0.6922(2) 0.20887(14) 0.60901(12) 0.0205(5) Uani 1 1 d . . . . .
C19 C 0.6034(2) 0.15408(16) 0.60737(13) 0.0254(6) Uani 1 1 d . . . . .
C20 C 0.6172(3) 0.07749(17) 0.60696(16) 0.0370(7) Uani 1 1 d . . . . .
H20 H 0.5602 0.0398 0.6065 0.044 Uiso 1 1 calc R . . . .
C21 C 0.7149(3) 0.05671(18) 0.60716(18) 0.0445(8) Uani 1 1 d . . . . .
H21 H 0.7227 0.0053 0.6068 0.053 Uiso 1 1 calc R . . . .
C22 C 0.7999(3) 0.11135(18) 0.60786(17) 0.0391(8) Uani 1 1 d . . . . .
H22 H 0.8648 0.0963 0.6081 0.047 Uiso 1 1 calc R . . . .
C23 C 0.7918(2) 0.18927(16) 0.60829(14) 0.0276(6) Uani 1 1 d . . . . .
C24 C 0.4979(2) 0.17808(16) 0.60798(13) 0.0254(6) Uani 1 1 d . . . . .
H24 H 0.5000 0.2257 0.5864 0.030 Uiso 1 1 calc R . . . .
C25 C 0.4108(2) 0.11899(19) 0.56898(15) 0.0391(8) Uani 1 1 d . . . . .
H25A H 0.4279 0.1058 0.5230 0.059 Uiso 1 1 calc GR . . . .
H25B H 0.3478 0.1405 0.5673 0.059 Uiso 1 1 calc GR . . . .
H25C H 0.4022 0.0737 0.5922 0.059 Uiso 1 1 calc GR . . . .
C26 C 0.4722(2) 0.19507(17) 0.68259(15) 0.0283(6) Uani 1 1 d D . . . .
H26A H 0.452(2) 0.1455(9) 0.6995(15) 0.046(10) Uiso 1 1 d D . . . .
H26B H 0.4207(19) 0.2297(15) 0.6869(17) 0.052(10) Uiso 1 1 d D . . . .
H26C H 0.5344(14) 0.2143(17) 0.7138(12) 0.040(9) Uiso 1 1 d D . . . .
C27 C 0.8877(2) 0.24746(18) 0.60569(16) 0.0340(7) Uani 1 1 d . . . . .
H27 H 0.8696 0.2990 0.6156 0.041 Uiso 1 1 calc R . . . .
C28 C 0.9254(3) 0.2407(2) 0.53339(19) 0.0541(10) Uani 1 1 d . . . . .
H28A H 0.9472 0.1916 0.5237 0.081 Uiso 1 1 calc GR . . . .
H28B H 0.9823 0.2807 0.5313 0.081 Uiso 1 1 calc GR . . . .
H28C H 0.8704 0.2458 0.5000 0.081 Uiso 1 1 calc GR . . . .
C29 C 0.9743(3) 0.2380(2) 0.6589(2) 0.0540(10) Uani 1 1 d . . . . .
H29A H 0.9490 0.2388 0.7036 0.081 Uiso 1 1 calc GR . . . .
H29B H 1.0302 0.2794 0.6594 0.081 Uiso 1 1 calc GR . . . .
H29C H 0.9981 0.1900 0.6473 0.081 Uiso 1 1 calc GR . . . .
C30 C 0.58916(19) 0.30292(14) 0.85526(12) 0.0178(5) Uani 1 1 d . . . . .
C31 C 0.5208(2) 0.26724(16) 0.95294(13) 0.0257(6) Uani 1 1 d . . . . .
H31 H 0.4785 0.2412 0.9815 0.031 Uiso 1 1 calc R . . . .
C32 C 0.5985(2) 0.32403(16) 0.97270(13) 0.0260(6) Uani 1 1 d . . . . .
H32 H 0.6202 0.3455 1.0176 0.031 Uiso 1 1 calc R . . . .
C33 C 0.4508(2) 0.18658(15) 0.84581(13) 0.0254(6) Uani 1 1 d . . . . .
C34 C 0.3464(2) 0.18909(16) 0.82768(13) 0.0275(6) Uani 1 1 d . . . . .
C35 C 0.2867(3) 0.12064(19) 0.79759(15) 0.0397(8) Uani 1 1 d . . . . .
H35 H 0.2170 0.1198 0.7849 0.048 Uiso 1 1 calc R . . . .
C36 C 0.3291(3) 0.05418(18) 0.78633(16) 0.0458(9) Uani 1 1 d . . . . .
H36 H 0.2880 0.0094 0.7656 0.055 Uiso 1 1 calc R . . . .
C37 C 0.4312(3) 0.05323(18) 0.80533(16) 0.0456(9) Uani 1 1 d . . . . .
H37 H 0.4583 0.0077 0.7975 0.055 Uiso 1 1 calc R . . . .
C38 C 0.4951(3) 0.11955(17) 0.83623(14) 0.0351(7) Uani 1 1 d . . . . .
C39 C 0.2972(2) 0.26071(18) 0.84208(15) 0.0337(7) Uani 1 1 d . . . . .
H39 H 0.3523 0.3048 0.8522 0.040 Uiso 1 1 calc R . . . .
C40 C 0.2267(3) 0.2748(2) 0.78026(18) 0.0501(9) Uani 1 1 d . . . . .
H40A H 0.2634 0.2732 0.7398 0.075 Uiso 1 1 calc GR . . . .
H40B H 0.2053 0.3242 0.7889 0.075 Uiso 1 1 calc GR . . . .
H40C H 0.1671 0.2357 0.7734 0.075 Uiso 1 1 calc GR . . . .
C41 C 0.2363(3) 0.2550(2) 0.90536(18) 0.0496(9) Uani 1 1 d . . . . .
H41A H 0.1813 0.2124 0.8963 0.074 Uiso 1 1 calc GR . . . .
H41B H 0.2081 0.3016 0.9154 0.074 Uiso 1 1 calc GR . . . .
H41C H 0.2814 0.2474 0.9441 0.074 Uiso 1 1 calc GR . . . .
C42 C 0.6065(3) 0.1167(2) 0.85945(19) 0.0523(10) Uani 1 1 d . . . . .
H42 H 0.6402 0.1698 0.8724 0.063 Uiso 1 1 calc R . . . .
C43 C 0.6644(4) 0.0820(3) 0.8030(3) 0.0841(15) Uani 1 1 d . . . . .
H43A H 0.6335 0.0297 0.7891 0.126 Uiso 1 1 calc GR . . . .
H43B H 0.7351 0.0835 0.8199 0.126 Uiso 1 1 calc GR . . . .
H43C H 0.6611 0.1109 0.7643 0.126 Uiso 1 1 calc GR . . . .
C44 C 0.6154(5) 0.0751(4) 0.9232(3) 0.106(2) Uani 1 1 d . . . . .
H44A H 0.5822 0.1000 0.9591 0.158 Uiso 1 1 calc GR . . . .
H44B H 0.6868 0.0763 0.9381 0.158 Uiso 1 1 calc GR . . . .
H44C H 0.5828 0.0227 0.9125 0.158 Uiso 1 1 calc GR . . . .
C45 C 0.7340(2) 0.39956(16) 0.91642(13) 0.0233(6) Uani 1 1 d . . . . .
C46 C 0.8290(2) 0.37127(18) 0.91920(14) 0.0303(7) Uani 1 1 d . . . . .
C47 C 0.9174(2) 0.4250(2) 0.92308(16) 0.0411(8) Uani 1 1 d . . . . .
H47 H 0.9812 0.4083 0.9242 0.049 Uiso 1 1 calc R . . . .
C48 C 0.9135(2) 0.5028(2) 0.92535(16) 0.0423(8) Uani 1 1 d . . . . .
H48 H 0.9739 0.5376 0.9272 0.051 Uiso 1 1 calc R . . . .
C49 C 0.8198(2) 0.52861(18) 0.92482(15) 0.0355(7) Uani 1 1 d . . . . .
H49 H 0.8178 0.5811 0.9272 0.043 Uiso 1 1 calc R . . . .
C50 C 0.7276(2) 0.47790(16) 0.92076(13) 0.0257(6) Uani 1 1 d . . . . .
C51 C 0.8347(3) 0.2865(2) 0.92285(17) 0.0419(8) Uani 1 1 d . . . . .
H51 H 0.7702 0.2572 0.9000 0.050 Uiso 1 1 calc R . . . .
C52 C 0.9232(3) 0.2573(2) 0.8873(2) 0.0630(11) Uani 1 1 d . . . . .
H52A H 0.9200 0.2691 0.8406 0.094 Uiso 1 1 calc GR . . . .
H52B H 0.9175 0.2027 0.8877 0.094 Uiso 1 1 calc GR . . . .
H52C H 0.9877 0.2817 0.9112 0.094 Uiso 1 1 calc GR . . . .
C53 C 0.8414(3) 0.2702(3) 0.9980(2) 0.0645(11) Uani 1 1 d . . . . .
H53A H 0.9056 0.2961 1.0212 0.097 Uiso 1 1 calc GR . . . .
H53B H 0.8373 0.2159 0.9999 0.097 Uiso 1 1 calc GR . . . .
H53C H 0.7854 0.2884 1.0201 0.097 Uiso 1 1 calc GR . . . .
C54 C 0.6263(2) 0.50894(16) 0.92542(15) 0.0293(6) Uani 1 1 d . . . . .
H54 H 0.5703 0.4652 0.9176 0.035 Uiso 1 1 calc R . . . .
C55 C 0.6078(3) 0.56352(19) 0.87185(19) 0.0454(8) Uani 1 1 d . . . . .
H55A H 0.6573 0.6095 0.8816 0.068 Uiso 1 1 calc GR . . . .
H55B H 0.5395 0.5763 0.8733 0.068 Uiso 1 1 calc GR . . . .
H55C H 0.6150 0.5390 0.8269 0.068 Uiso 1 1 calc GR . . . .
C56 C 0.6231(3) 0.5489(2) 0.99816(17) 0.0470(9) Uani 1 1 d . . . . .
H56A H 0.6281 0.5125 1.0309 0.071 Uiso 1 1 calc GR . . . .
H56B H 0.5594 0.5690 1.0011 0.071 Uiso 1 1 calc GR . . . .
H56C H 0.6798 0.5901 1.0081 0.071 Uiso 1 1 calc GR . . . .
Cl Cl 0.9694(8) 0.0632(6) 0.7716(6) 0.109(3) Uani 0.45 1 d D . P A 2
Cl1A Cl 0.8229(6) -0.0744(5) 0.7756(4) 0.109(3) Uani 0.45 1 d D . P A 2
C89A C 0.9502(9) -0.0322(8) 0.7854(16) 0.065(3) Uani 0.45 1 d D . P A 2
H89C H 0.9880 -0.0605 0.7537 0.077 Uiso 0.45 1 calc R . P A 2
H89D H 0.9786 -0.0365 0.8317 0.077 Uiso 0.45 1 calc R . P A 2
Cl00 Cl 0.9643(6) 0.0632(3) 0.7590(4) 0.0629(11) Uani 0.55 1 d D . P B 1
Cl1 Cl 0.8108(4) -0.0710(3) 0.7466(2) 0.0716(12) Uani 0.55 1 d D . P B 1
C89 C 0.9266(7) -0.0247(6) 0.7876(12) 0.065(3) Uani 0.55 1 d D . P B 1
H89A H 0.9793 -0.0570 0.7799 0.077 Uiso 0.55 1 calc R . P B 1
H89B H 0.9207 -0.0172 0.8367 0.077 Uiso 0.55 1 calc R . P B 1
F4 F 0.93446(17) 0.53555(10) 1.41275(9) 0.0539(6) Uani 1 1 d . . . . .
F5 F 0.95142(15) 0.43054(11) 1.45381(9) 0.0467(5) Uani 1 1 d . . . . .
F6 F 0.80417(14) 0.46634(13) 1.44347(9) 0.0533(6) Uani 1 1 d . . . . .
F7 F 0.87468(16) -0.05564(10) 1.06662(10) 0.0482(5) Uani 1 1 d . . . . .
F8 F 0.73155(14) -0.01288(11) 1.04824(10) 0.0486(5) Uani 1 1 d . . . . .
F9 F 0.84774(15) 0.00139(10) 0.97755(8) 0.0424(5) Uani 1 1 d . . . . .
F10 F 1.17966(17) 0.25859(16) 1.14295(12) 0.0844(9) Uani 1 1 d . . . . .
F11 F 1.10564(18) 0.27698(16) 1.04929(17) 0.0985(10) Uani 1 1 d . . . . .
F12 F 1.17559(15) 0.17789(12) 1.05653(12) 0.0644(7) Uani 1 1 d . . . . .
F16 F 0.5713(2) 0.1335(3) 1.43159(14) 0.1348(16) Uani 1 1 d . . . . .
F17 F 0.4969(3) 0.22650(15) 1.41710(14) 0.1096(13) Uani 1 1 d . . . . .
F18 F 0.42363(17) 0.11642(14) 1.38097(11) 0.0688(7) Uani 1 1 d . . . . .
F19 F 1.16870(16) 0.26051(15) 1.46083(12) 0.0732(7) Uani 1 1 d . . . . .
F20 F 1.22918(15) 0.15595(14) 1.43588(15) 0.0830(9) Uani 1 1 d . . . . .
F21 F 1.22221(14) 0.23659(13) 1.36289(11) 0.0568(6) Uani 1 1 d . . . . .
F22 F 0.82797(16) -0.00191(11) 1.45974(10) 0.0511(5) Uani 1 1 d . . . . .
F23 F 0.95540(14) -0.05322(10) 1.42717(11) 0.0488(5) Uani 1 1 d . . . . .
F24 F 0.82008(16) -0.05824(10) 1.35763(10) 0.0541(6) Uani 1 1 d . . . . .
F1 F 0.7834(3) 0.5305(2) 1.1766(2) 0.0643(12) Uani 0.75 1 d D U P C 1
F2 F 0.8434(3) 0.4485(3) 1.1100(2) 0.0662(13) Uani 0.75 1 d D U P C 1
F3 F 0.6902(3) 0.4259(2) 1.13588(19) 0.0574(10) Uani 0.75 1 d D U P C 1
F13 F 0.4553(5) 0.2482(3) 1.1211(5) 0.0717(18) Uani 0.5 1 d D U P D 1
F14 F 0.5093(7) 0.1471(5) 1.0782(5) 0.0529(18) Uani 0.5 1 d D U P D 1
F15 F 0.3768(4) 0.1330(3) 1.1330(3) 0.0517(14) Uani 0.5 1 d D U P D 1
F1A F 0.8346(9) 0.5274(7) 1.1605(6) 0.064(3) Uani 0.25 1 d D U P C 2
F2A F 0.8039(9) 0.4222(7) 1.1012(7) 0.051(3) Uani 0.25 1 d D U P C 2
F3A F 0.6892(9) 0.4607(7) 1.1573(6) 0.063(3) Uani 0.25 1 d D U P C 2
F13A F 0.4988(5) 0.2499(4) 1.1141(5) 0.0566(17) Uani 0.4 1 d D U P D 2
F14A F 0.4883(10) 0.1304(6) 1.0816(6) 0.062(2) Uani 0.4 1 d D U P D 2
F15A F 0.3713(4) 0.1714(6) 1.1439(5) 0.070(2) Uani 0.4 1 d D U P D 2
F13B F 0.5209(14) 0.2089(15) 1.0853(9) 0.065(3) Uani 0.1 1 d D U P D 3
F14B F 0.4119(17) 0.1126(8) 1.1098(12) 0.064(3) Uani 0.1 1 d D U P D 3
F15B F 0.4033(16) 0.2278(13) 1.1537(10) 0.056(3) Uani 0.1 1 d D U P D 3
C57 C 0.85139(18) 0.29932(14) 1.26721(12) 0.0189(5) Uani 1 1 d . . . . .
C58 C 0.82683(19) 0.34046(15) 1.21278(13) 0.0210(5) Uani 1 1 d . . . . .
H58 H 0.8139 0.3146 1.1686 0.025 Uiso 1 1 calc R . . . .
C59 C 0.82099(19) 0.41829(15) 1.22209(13) 0.0216(5) Uani 1 1 d . . . . .
C60 C 0.84292(19) 0.45969(15) 1.28697(13) 0.0226(6) Uani 1 1 d . . . . .
H60 H 0.8395 0.5120 1.2934 0.027 Uiso 1 1 calc R . . . .
C61 C 0.86983(18) 0.42089(15) 1.34142(13) 0.0208(5) Uani 1 1 d . . . . .
C62 C 0.87287(18) 0.34214(15) 1.33192(13) 0.0203(5) Uani 1 1 d . . . . .
H62 H 0.8897 0.3173 1.3698 0.024 Uiso 1 1 calc R . . . .
C63 C 0.7864(2) 0.45695(17) 1.16185(14) 0.0291(6) Uani 1 1 d . . . . .
C64 C 0.8909(2) 0.46306(16) 1.41211(14) 0.0275(6) Uani 1 1 d . . . . .
C65 C 0.88053(19) 0.17437(14) 1.18384(12) 0.0194(5) Uani 1 1 d . . . . .
C66 C 0.8355(2) 0.10701(15) 1.14235(13) 0.0224(5) Uani 1 1 d . . . . .
H66 H 0.7738 0.0807 1.1535 0.027 Uiso 1 1 calc R . . . .
C67 C 0.8803(2) 0.07820(15) 1.08492(13) 0.0235(6) Uani 1 1 d . . . . .
C68 C 0.9732(2) 0.11528(15) 1.06724(14) 0.0242(6) Uani 1 1 d . . . . .
H68 H 1.0034 0.0960 1.0292 0.029 Uiso 1 1 calc R . . . .
C69 C 1.0197(2) 0.18173(15) 1.10779(13) 0.0236(6) Uani 1 1 d . . . . .
C70 C 0.97383(19) 0.21065(15) 1.16427(13) 0.0219(5) Uani 1 1 d . . . . .
H70 H 1.0062 0.2558 1.1901 0.026 Uiso 1 1 calc R . . . .
C71 C 0.8329(2) 0.00347(17) 1.04454(15) 0.0314(7) Uani 1 1 d . . . . .
C72 C 1.1199(2) 0.22263(17) 1.08959(16) 0.0349(7) Uani 1 1 d . . . . .
C73 C 0.71137(19) 0.18308(14) 1.25619(13) 0.0201(5) Uani 1 1 d . . . . .
C74 C 0.6440(2) 0.18245(15) 1.19732(13) 0.0244(6) Uani 1 1 d . . . . .
H74 H 0.6712 0.1870 1.1553 0.029 Uiso 1 1 calc R . . . .
C75 C 0.5378(2) 0.17523(18) 1.19949(15) 0.0303(6) Uani 1 1 d . . . . .
C76 C 0.4933(2) 0.16754(17) 1.26060(15) 0.0314(7) Uani 1 1 d . . . . .
H76 H 0.4223 0.1625 1.2621 0.038 Uiso 1 1 calc R . . . .
C77 C 0.5581(2) 0.16755(16) 1.31931(14) 0.0270(6) Uani 1 1 d . . . . .
C78 C 0.6645(2) 0.17604(15) 1.31758(13) 0.0226(6) Uani 1 1 d . . . . .
H78 H 0.7058 0.1771 1.3583 0.027 Uiso 1 1 calc R . . . .
C79 C 0.4704(2) 0.1788(2) 1.13473(18) 0.0522(10) Uani 1 1 d D . . . .
C80 C 0.5122(2) 0.1612(2) 1.38643(17) 0.0411(8) Uani 1 1 d . . . . .
C81 C 0.90254(19) 0.16814(15) 1.31514(12) 0.0205(5) Uani 1 1 d . . . . .
C82 C 1.0039(2) 0.20049(16) 1.34006(13) 0.0244(6) Uani 1 1 d . . . . .
H82 H 1.0314 0.2474 1.3266 0.029 Uiso 1 1 calc R . . . .
C83 C 1.0645(2) 0.16500(17) 1.38408(14) 0.0271(6) Uani 1 1 d . . . . .
C84 C 1.0271(2) 0.09511(16) 1.40569(14) 0.0257(6) Uani 1 1 d . . . . .
H84 H 1.0679 0.0713 1.4350 0.031 Uiso 1 1 calc R . . . .
C85 C 0.9272(2) 0.06171(15) 1.38230(13) 0.0230(6) Uani 1 1 d . . . . .
C86 C 0.86683(19) 0.09764(15) 1.33846(13) 0.0212(5) Uani 1 1 d . . . . .
H86 H 0.7999 0.0740 1.3240 0.025 Uiso 1 1 calc R . . . .
C87 C 1.1710(2) 0.2038(2) 1.41078(18) 0.0398(8) Uani 1 1 d . . . . .
C88 C 0.8823(2) -0.01245(17) 1.40605(14) 0.0301(6) Uani 1 1 d . . . . .
B1 B 0.8367(2) 0.20511(17) 1.25593(14) 0.0193(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
Ru1 H1 1.53(3) . ?
Ru1 H2 1.77(3) . ?
Ru1 Zn1 2.4798(4) . ?
Ru1 C1 1.894(3) . ?
Ru1 C3 2.114(2) . ?
Ru1 H26C 2.06(2) . ?
Ru1 C30 2.104(2) . ?
Zn1 H1 1.94(3) . ?
Zn1 H2 1.76(3) . ?
Zn1 C2 1.939(3) . ?
O1 C1 1.143(3) . ?
N1 C3 1.365(3) . ?
N1 C4 1.385(3) . ?
N1 C6 1.449(3) . ?
N2 C3 1.379(3) . ?
N2 C5 1.384(3) . ?
N2 C18 1.449(3) . ?
N3 C30 1.376(3) . ?
N3 C31 1.387(3) . ?
N3 C33 1.448(3) . ?
N4 C30 1.378(3) . ?
N4 C32 1.385(3) . ?
N4 C45 1.441(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.330(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.404(4) . ?
C6 C11 1.402(4) . ?
C7 C8 1.390(4) . ?
C7 C12 1.529(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(4) . ?
C11 C15 1.523(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.524(4) . ?
C12 C14 1.522(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.525(4) . ?
C15 C17 1.524(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.405(4) . ?
C18 C23 1.403(4) . ?
C19 C20 1.393(4) . ?
C19 C24 1.509(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.369(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.398(4) . ?
C23 C27 1.519(4) . ?
C24 H24 0.9800 . ?
C24 C25 1.535(4) . ?
C24 C26 1.537(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.980(5) . ?
C26 H26B 0.980(5) . ?
C26 H26C 0.982(5) . ?
C27 H27 0.9800 . ?
C27 C28 1.537(4) . ?
C27 C29 1.526(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.331(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.401(4) . ?
C33 C38 1.398(4) . ?
C34 C35 1.395(4) . ?
C34 C39 1.515(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.370(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.396(4) . ?
C38 C42 1.512(5) . ?
C39 H39 0.9800 . ?
C39 C40 1.534(5) . ?
C39 C41 1.532(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9800 . ?
C42 C43 1.518(6) . ?
C42 C44 1.520(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.411(4) . ?
C45 C50 1.396(4) . ?
C46 C47 1.386(4) . ?
C46 C51 1.522(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.382(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.375(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.395(4) . ?
C50 C54 1.519(4) . ?
C51 H51 0.9800 . ?
C51 C52 1.527(5) . ?
C51 C53 1.530(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54 0.9800 . ?
C54 C55 1.528(4) . ?
C54 C56 1.533(4) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
Cl C89A 1.725(6) . ?
Cl1A C89A 1.723(6) . ?
C89A H89C 0.9700 . ?
C89A H89D 0.9700 . ?
Cl00 C89 1.727(6) . ?
Cl1 C89 1.723(6) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
F4 C64 1.328(3) . ?
F5 C64 1.329(3) . ?
F6 C64 1.342(3) . ?
F7 C71 1.344(3) . ?
F8 C71 1.333(3) . ?
F9 C71 1.341(3) . ?
F10 C72 1.310(4) . ?
F11 C72 1.331(4) . ?
F12 C72 1.311(3) . ?
F16 C80 1.314(4) . ?
F17 C80 1.297(4) . ?
F18 C80 1.304(4) . ?
F19 C87 1.337(4) . ?
F20 C87 1.327(4) . ?
F21 C87 1.331(4) . ?
F22 C88 1.330(3) . ?
F23 C88 1.348(3) . ?
F24 C88 1.329(3) . ?
F1 C63 1.313(4) . ?
F2 C63 1.319(5) . ?
F3 C63 1.346(4) . ?
F13 C79 1.323(5) . ?
F14 C79 1.360(6) . ?
F15 C79 1.371(5) . ?
F1A C63 1.320(11) . ?
F2A C63 1.334(12) . ?
F3A C63 1.286(11) . ?
F13A C79 1.370(6) . ?
F14A C79 1.337(6) . ?
F15A C79 1.321(5) . ?
F13B C79 1.330(7) . ?
F14B C79 1.333(7) . ?
F15B C79 1.369(7) . ?
C57 C58 1.397(4) . ?
C57 C62 1.398(3) . ?
C57 B1 1.642(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.385(4) . ?
C59 C60 1.391(3) . ?
C59 C63 1.499(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.379(4) . ?
C61 C62 1.395(4) . ?
C61 C64 1.493(3) . ?
C62 H62 0.9300 . ?
C65 C66 1.401(3) . ?
C65 C70 1.402(3) . ?
C65 B1 1.639(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.395(4) . ?
C67 C68 1.389(4) . ?
C67 C71 1.498(4) . ?
C68 H68 0.9300 . ?
C68 C69 1.386(4) . ?
C69 C70 1.389(4) . ?
C69 C72 1.498(4) . ?
C70 H70 0.9300 . ?
C73 C74 1.401(4) . ?
C73 C78 1.403(4) . ?
C73 B1 1.640(4) . ?
C74 H74 0.9300 . ?
C74 C75 1.390(4) . ?
C75 C76 1.384(4) . ?
C75 C79 1.506(4) . ?
C76 H76 0.9300 . ?
C76 C77 1.380(4) . ?
C77 C78 1.391(4) . ?
C77 C80 1.498(4) . ?
C78 H78 0.9300 . ?
C81 C82 1.405(4) . ?
C81 C86 1.404(4) . ?
C81 B1 1.642(4) . ?
C82 H82 0.9300 . ?
C82 C83 1.389(4) . ?
C83 C84 1.385(4) . ?
C83 C87 1.500(4) . ?
C84 H84 0.9300 . ?
C84 C85 1.386(4) . ?
C85 C86 1.390(4) . ?
C85 C88 1.496(4) . ?
C86 H86 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
H1 Ru1 H2 93.4(15) . . ?
H1 Ru1 H26C 175.9(13) . . ?
H2 Ru1 H26C 82.6(12) . . ?
Zn1 Ru1 H1 51.5(11) . . ?
Zn1 Ru1 H2 45.2(10) . . ?
Zn1 Ru1 H26C 124.4(7) . . ?
C1 Ru1 H1 81.4(11) . . ?
C1 Ru1 H2 171.5(10) . . ?
C1 Ru1 Zn1 131.69(8) . . ?
C1 Ru1 C3 98.33(10) . . ?
C1 Ru1 H26C 102.7(7) . . ?
C1 Ru1 C30 84.82(10) . . ?
C3 Ru1 H1 91.8(11) . . ?
C3 Ru1 H2 88.5(10) . . ?
C3 Ru1 Zn1 75.84(6) . . ?
C3 Ru1 H26C 87.2(8) . . ?
C30 Ru1 H1 87.4(11) . . ?
C30 Ru1 H2 88.2(10) . . ?
C30 Ru1 Zn1 101.07(7) . . ?
C30 Ru1 C3 176.58(10) . . ?
C30 Ru1 H26C 93.4(8) . . ?
Ru1 Zn1 H1 38.1(8) . . ?
Ru1 Zn1 H2 45.7(10) . . ?
H1 Zn1 H2 81.1(13) . . ?
C2 Zn1 Ru1 162.37(11) . . ?
C2 Zn1 H1 130.8(8) . . ?
C2 Zn1 H2 148.1(10) . . ?
C3 N1 C4 111.5(2) . . ?
C3 N1 C6 126.9(2) . . ?
C4 N1 C6 121.0(2) . . ?
C3 N2 C5 111.0(2) . . ?
C3 N2 C18 128.0(2) . . ?
C5 N2 C18 120.4(2) . . ?
C30 N3 C31 111.7(2) . . ?
C30 N3 C33 127.1(2) . . ?
C31 N3 C33 120.0(2) . . ?
C30 N4 C32 111.8(2) . . ?
C30 N4 C45 125.9(2) . . ?
C32 N4 C45 122.0(2) . . ?
O1 C1 Ru1 171.0(2) . . ?
Zn1 C2 H2A 109.5 . . ?
Zn1 C2 H2B 109.5 . . ?
Zn1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 Ru1 129.48(17) . . ?
N1 C3 N2 103.1(2) . . ?
N2 C3 Ru1 127.46(18) . . ?
N1 C4 H4 126.4 . . ?
C5 C4 N1 107.1(2) . . ?
C5 C4 H4 126.4 . . ?
N2 C5 H5 126.4 . . ?
C4 C5 N2 107.2(2) . . ?
C4 C5 H5 126.4 . . ?
C7 C6 N1 119.2(2) . . ?
C11 C6 N1 117.5(2) . . ?
C11 C6 C7 123.1(3) . . ?
C6 C7 C12 121.4(2) . . ?
C8 C7 C6 117.0(3) . . ?
C8 C7 C12 121.6(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(3) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 121.9(2) . . ?
C10 C11 C6 117.0(2) . . ?
C10 C11 C15 121.1(2) . . ?
C7 C12 H12 107.8 . . ?
C13 C12 C7 110.9(2) . . ?
C13 C12 H12 107.8 . . ?
C14 C12 C7 113.4(3) . . ?
C14 C12 H12 107.8 . . ?
C14 C12 C13 108.9(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.7 . . ?
C11 C15 C16 110.5(2) . . ?
C11 C15 C17 113.6(3) . . ?
C16 C15 H15 107.7 . . ?
C17 C15 H15 107.7 . . ?
C17 C15 C16 109.5(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 117.8(2) . . ?
C23 C18 N2 118.9(2) . . ?
C23 C18 C19 122.9(2) . . ?
C18 C19 C24 120.9(2) . . ?
C20 C19 C18 117.2(3) . . ?
C20 C19 C24 121.8(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C27 123.4(3) . . ?
C22 C23 C18 116.7(3) . . ?
C22 C23 C27 119.9(3) . . ?
C19 C24 H24 107.9 . . ?
C19 C24 C25 114.4(2) . . ?
C19 C24 C26 109.8(2) . . ?
C25 C24 H24 107.9 . . ?
C25 C24 C26 108.8(2) . . ?
C26 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 107.1(19) . . ?
C24 C26 H26B 113(2) . . ?
C24 C26 H26C 111.8(18) . . ?
H26A C26 H26B 114(3) . . ?
H26A C26 H26C 100(3) . . ?
H26B C26 H26C 111(3) . . ?
C23 C27 H27 108.2 . . ?
C23 C27 C28 110.4(2) . . ?
C23 C27 C29 112.0(3) . . ?
C28 C27 H27 108.2 . . ?
C29 C27 H27 108.2 . . ?
C29 C27 C28 109.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 Ru1 130.51(17) . . ?
N3 C30 N4 102.3(2) . . ?
N4 C30 Ru1 126.77(18) . . ?
N3 C31 H31 126.4 . . ?
C32 C31 N3 107.1(2) . . ?
C32 C31 H31 126.4 . . ?
N4 C32 H32 126.5 . . ?
C31 C32 N4 107.0(2) . . ?
C31 C32 H32 126.5 . . ?
C34 C33 N3 119.3(2) . . ?
C38 C33 N3 117.3(3) . . ?
C38 C33 C34 123.2(3) . . ?
C33 C34 C39 123.0(2) . . ?
C35 C34 C33 116.7(3) . . ?
C35 C34 C39 120.3(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C33 C38 C42 122.6(3) . . ?
C37 C38 C33 117.1(3) . . ?
C37 C38 C42 120.2(3) . . ?
C34 C39 H39 108.2 . . ?
C34 C39 C40 112.1(3) . . ?
C34 C39 C41 110.1(3) . . ?
C40 C39 H39 108.2 . . ?
C41 C39 H39 108.2 . . ?
C41 C39 C40 110.0(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42 107.1 . . ?
C38 C42 C43 113.0(3) . . ?
C38 C42 C44 111.2(4) . . ?
C43 C42 H42 107.1 . . ?
C43 C42 C44 110.9(4) . . ?
C44 C42 H42 107.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N4 118.1(2) . . ?
C50 C45 N4 119.2(2) . . ?
C50 C45 C46 122.6(3) . . ?
C45 C46 C51 121.7(3) . . ?
C47 C46 C45 116.8(3) . . ?
C47 C46 C51 121.4(3) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.0(3) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.7(3) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.2 . . ?
C48 C49 C50 121.6(3) . . ?
C50 C49 H49 119.2 . . ?
C45 C50 C54 122.7(2) . . ?
C49 C50 C45 117.3(3) . . ?
C49 C50 C54 119.9(3) . . ?
C46 C51 H51 107.5 . . ?
C46 C51 C52 114.5(3) . . ?
C46 C51 C53 109.7(3) . . ?
C52 C51 H51 107.5 . . ?
C52 C51 C53 109.8(3) . . ?
C53 C51 H51 107.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54 108.0 . . ?
C50 C54 C55 113.0(2) . . ?
C50 C54 C56 109.3(2) . . ?
C55 C54 H54 108.0 . . ?
C55 C54 C56 110.5(3) . . ?
C56 C54 H54 108.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Cl C89A H89C 108.7 . . ?
Cl C89A H89D 108.7 . . ?
Cl1A C89A Cl 114.3(9) . . ?
Cl1A C89A H89C 108.7 . . ?
Cl1A C89A H89D 108.7 . . ?
H89C C89A H89D 107.6 . . ?
Cl00 C89 H89A 109.1 . . ?
Cl00 C89 H89B 109.1 . . ?
Cl1 C89 Cl00 112.5(8) . . ?
Cl1 C89 H89A 109.1 . . ?
Cl1 C89 H89B 109.1 . . ?
H89A C89 H89B 107.8 . . ?
C58 C57 C62 115.7(2) . . ?
C58 C57 B1 120.4(2) . . ?
C62 C57 B1 123.1(2) . . ?
C57 C58 H58 118.7 . . ?
C59 C58 C57 122.5(2) . . ?
C59 C58 H58 118.7 . . ?
C58 C59 C60 120.6(2) . . ?
C58 C59 C63 119.2(2) . . ?
C60 C59 C63 120.1(2) . . ?
C59 C60 H60 121.0 . . ?
C61 C60 C59 118.1(2) . . ?
C61 C60 H60 121.0 . . ?
C60 C61 C62 120.9(2) . . ?
C60 C61 C64 119.5(2) . . ?
C62 C61 C64 119.5(2) . . ?
C57 C62 H62 119.0 . . ?
C61 C62 C57 122.1(2) . . ?
C61 C62 H62 119.0 . . ?
F1 C63 F2 108.2(4) . . ?
F1 C63 F3 105.5(3) . . ?
F1 C63 C59 114.0(3) . . ?
F2 C63 F3 104.7(3) . . ?
F2 C63 C59 112.6(3) . . ?
F3 C63 C59 111.2(3) . . ?
F1A C63 F2A 102.0(7) . . ?
F1A C63 C59 114.6(6) . . ?
F2A C63 C59 113.7(7) . . ?
F3A C63 F1A 106.9(8) . . ?
F3A C63 F2A 105.4(7) . . ?
F3A C63 C59 113.2(6) . . ?
F4 C64 F5 106.9(2) . . ?
F4 C64 F6 105.5(2) . . ?
F4 C64 C61 113.1(2) . . ?
F5 C64 F6 105.4(2) . . ?
F5 C64 C61 113.2(2) . . ?
F6 C64 C61 112.0(2) . . ?
C66 C65 C70 115.7(2) . . ?
C66 C65 B1 123.4(2) . . ?
C70 C65 B1 120.5(2) . . ?
C65 C66 H66 118.9 . . ?
C67 C66 C65 122.1(2) . . ?
C67 C66 H66 118.9 . . ?
C66 C67 C71 120.3(2) . . ?
C68 C67 C66 120.7(2) . . ?
C68 C67 C71 118.9(2) . . ?
C67 C68 H68 120.8 . . ?
C69 C68 C67 118.3(2) . . ?
C69 C68 H68 120.8 . . ?
C68 C69 C70 120.6(2) . . ?
C68 C69 C72 119.2(2) . . ?
C70 C69 C72 120.2(2) . . ?
C65 C70 H70 118.8 . . ?
C69 C70 C65 122.5(2) . . ?
C69 C70 H70 118.8 . . ?
F7 C71 C67 111.4(2) . . ?
F8 C71 F7 106.7(2) . . ?
F8 C71 F9 106.8(2) . . ?
F8 C71 C67 113.3(2) . . ?
F9 C71 F7 105.5(2) . . ?
F9 C71 C67 112.6(2) . . ?
F10 C72 F11 104.7(3) . . ?
F10 C72 F12 106.1(3) . . ?
F10 C72 C69 113.6(3) . . ?
F11 C72 C69 111.7(3) . . ?
F12 C72 F11 105.8(3) . . ?
F12 C72 C69 114.1(2) . . ?
C74 C73 C78 115.5(2) . . ?
C74 C73 B1 122.1(2) . . ?
C78 C73 B1 121.6(2) . . ?
C73 C74 H74 118.9 . . ?
C75 C74 C73 122.3(2) . . ?
C75 C74 H74 118.9 . . ?
C74 C75 C79 119.3(3) . . ?
C76 C75 C74 121.1(3) . . ?
C76 C75 C79 119.6(3) . . ?
C75 C76 H76 121.1 . . ?
C77 C76 C75 117.8(3) . . ?
C77 C76 H76 121.1 . . ?
C76 C77 C78 121.4(3) . . ?
C76 C77 C80 118.8(3) . . ?
C78 C77 C80 119.8(3) . . ?
C73 C78 H78 119.0 . . ?
C77 C78 C73 122.0(2) . . ?
C77 C78 H78 119.0 . . ?
F13 C79 F14 105.5(6) . . ?
F13 C79 F15 109.1(4) . . ?
F13 C79 C75 116.1(4) . . ?
F14 C79 F15 101.5(5) . . ?
F14 C79 C75 111.7(6) . . ?
F15 C79 C75 111.8(4) . . ?
F13A C79 C75 106.7(4) . . ?
F14A C79 F13A 103.6(6) . . ?
F14A C79 C75 113.4(8) . . ?
F15A C79 F13A 108.0(5) . . ?
F15A C79 F14A 111.3(7) . . ?
F15A C79 C75 113.1(5) . . ?
F13B C79 F14B 110.2(10) . . ?
F13B C79 F15B 106.6(10) . . ?
F13B C79 C75 114.0(9) . . ?
F14B C79 F15B 105.7(9) . . ?
F14B C79 C75 114.5(10) . . ?
F15B C79 C75 105.0(9) . . ?
F16 C80 C77 112.8(3) . . ?
F17 C80 F16 104.6(3) . . ?
F17 C80 F18 105.9(3) . . ?
F17 C80 C77 113.7(3) . . ?
F18 C80 F16 105.4(3) . . ?
F18 C80 C77 113.6(3) . . ?
C82 C81 B1 121.9(2) . . ?
C86 C81 C82 115.1(2) . . ?
C86 C81 B1 122.6(2) . . ?
C81 C82 H82 118.8 . . ?
C83 C82 C81 122.4(3) . . ?
C83 C82 H82 118.8 . . ?
C82 C83 C87 119.9(3) . . ?
C84 C83 C82 121.0(2) . . ?
C84 C83 C87 119.1(3) . . ?
C83 C84 H84 121.0 . . ?
C83 C84 C85 118.1(3) . . ?
C85 C84 H84 121.0 . . ?
C84 C85 C86 120.6(2) . . ?
C84 C85 C88 120.0(2) . . ?
C86 C85 C88 119.3(2) . . ?
C81 C86 H86 118.6 . . ?
C85 C86 C81 122.8(2) . . ?
C85 C86 H86 118.6 . . ?
F19 C87 C83 111.6(3) . . ?
F20 C87 F19 107.2(3) . . ?
F20 C87 F21 106.5(3) . . ?
F20 C87 C83 112.9(3) . . ?
F21 C87 F19 105.2(3) . . ?
F21 C87 C83 112.9(3) . . ?
F22 C88 F23 105.2(2) . . ?
F22 C88 C85 112.3(2) . . ?
F23 C88 C85 112.4(2) . . ?
F24 C88 F22 106.7(2) . . ?
F24 C88 F23 106.6(2) . . ?
F24 C88 C85 113.1(2) . . ?
C57 B1 C81 113.4(2) . . ?
C65 B1 C57 111.0(2) . . ?
C65 B1 C73 113.6(2) . . ?
C65 B1 C81 104.1(2) . . ?
C73 B1 C57 101.4(2) . . ?
C73 B1 C81 113.7(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_s18mkw11
_database_code_depnum_ccdc_archive 'CCDC 1882152'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2018-11-30 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;
_audit_creation_date             2018-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H79 N4 O Ru Zn, C32 H12 B F24'
_chemical_formula_sum            'C88 H91 B F24 N4 O Ru Zn'
_chemical_formula_weight         1853.89
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'colorless block'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7837(2)
_cell_length_b                   17.1267(3)
_cell_length_c                   20.4172(3)
_cell_angle_alpha                84.0630(10)
_cell_angle_beta                 88.7670(10)
_cell_angle_gamma                85.4020(10)
_cell_volume                     4431.51(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    44335
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      30.3960
_cell_measurement_theta_min      2.9260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.103
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            159961
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.582
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21382
_reflns_number_total             26703
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         26703
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.065
_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)+(0.0550P)²+3.8737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1298
_refine_special_details          
;
H1, H2 and H3 were readily located and, after some effort, an assignment 
was also made for H4. The associated Uiso values were refined freely, and 
that for H4 is somewhat higher than one might expect. However, this may 
well reflect some movement in the ligated H2, wherein the constituent atoms 
were refined subject to being equidistant from Ru1 and at a distance of 
0.75 Å from each other. The bridging hydrides were refined without 
restraints. 
Residual electron density maxima are in the region of the anion CF3 groups. 
Five of these merited disorder modelling. In particular, F7-F12 were each 
refined over 2 positions in a 50:50 disorder ratio while F1-F3 exhibited 
70:30 disorder. Moreover, the entire CF3 moieties based on C71 and C80 
were refined to take account of 70:30 and 55:45 disorder, respectively. 
Distance and ADP restraints were included in disordered regions, 
to assist convergence.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1-H2
 0.75 with sigma of 0.01
 F10-C64 \\sim F10A-C64
 with sigma of 0.02
 F11-C64 \\sim F11A-C64
 with sigma of 0.02
 F12-C64 \\sim F12A-C64
 with sigma of 0.02
 F13-C71 \\sim F13A-C71A
 with sigma of 0.02
 F14-C71 \\sim F14A-C71A
 with sigma of 0.02
 F15-C71 \\sim F15A-C71A
 with sigma of 0.02
 C67-C71 \\sim C67-C71A
 with sigma of 0.02
 F13-F14 \\sim F13A-F14A
 with sigma of 0.04
 F13-F15 \\sim F13A-F15A
 with sigma of 0.04
 F13-C67 \\sim F13A-C67
 with sigma of 0.04
 F14-F15 \\sim F14A-F15A
 with sigma of 0.04
 F14-C67 \\sim F14A-C67
 with sigma of 0.04
 F15-C67 \\sim F15A-C67
 with sigma of 0.04
 F19-C80 \\sim F19A-C80A
 with sigma of 0.02
 F20-C80 \\sim F20A-C80A
 with sigma of 0.02
 F21-C80 \\sim F21A-C80A
 with sigma of 0.02
 C77-C80 \\sim C77-C80A
 with sigma of 0.02
 F19-F20 \\sim F19A-F20A
 with sigma of 0.04
 F19-F21 \\sim F19A-F21A
 with sigma of 0.04
 F19-C77 \\sim F19A-C77
 with sigma of 0.04
 F20-F21 \\sim F20A-F21A
 with sigma of 0.04
 F20-C77 \\sim F20A-C77
 with sigma of 0.04
 F21-C77 \\sim F21A-C77
 with sigma of 0.04
 F2-C88 \\sim F1A-C88 \\sim F1-C88 \\sim F3A-C88 \\sim F2A-C88 \\sim F3-C88
 with sigma of 0.005
 F7-C63 \\sim F7A-C63
 with sigma of 0.02
 F8-C63 \\sim F8A-C63
 with sigma of 0.02
 F9-C63 \\sim F9A-C63
 with sigma of 0.02
 Ru1-H2 \\sim Ru1-H1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F19 \\sim F20 \\sim F21 \\sim C80: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01
F19A \\sim F21A \\sim C80A \\sim F20A: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.01
F1 \\sim F3A \\sim F3 \\sim F2A \\sim F2 \\sim F1A: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.01
F11A \\sim F11 \\sim F12A \\sim F12 \\sim F10A \\sim F10: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: F1(0.75) F2(0.75) F3(0.75) F7(0.5) F8(0.5) F9(0.5) F10(0.5)
 F11(0.5) F12(0.5) F13(0.7) F14(0.7) F15(0.7) F19(0.55) F20(0.55) F21(0.55)
 C71(0.7) C80(0.55) F11A(0.5) F12A(0.5) F10A(0.5) F14A(0.3) C71A(0.3) F13A(0.3)
 F15A(0.3) F19A(0.45) F21A(0.45) C80A(0.45) F20A(0.45) F2A(0.25) F3A(0.25)
 F1A(0.25) F9A(0.5) F7A(0.5) F8A(0.5)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C37(H37), C40(H40), C49(H49), C52(H52)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H0AA), C3(H1AA), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C45(H45), C46(H46), C47(H47),
  C58(H58), C60(H60), C62(H62), C66(H66), C68(H68), C70(H70), C74(H74),
 C76(H76), C78(H78), C82(H82), C84(H84), C86(H86)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.62241(2) 0.26643(2) 0.73459(2) 0.01965(4) Uani 1 1 d D . . . .
H4 H 0.756(2) 0.2388(14) 0.7196(12) 0.026(6) Uiso 1 1 d . . . . .
H3 H 0.6577(19) 0.3457(14) 0.7630(12) 0.027(6) Uiso 1 1 d . . . . .
Zn1 Zn 0.79235(2) 0.31562(2) 0.76425(2) 0.03706(7) Uani 1 1 d . . . . .
O1 O 0.40244(14) 0.34279(11) 0.75216(9) 0.0413(4) Uani 1 1 d . . . . .
N1 N 0.64617(14) 0.39765(11) 0.61639(9) 0.0258(4) Uani 1 1 d . . . . .
N2 N 0.56833(14) 0.30225(10) 0.58487(8) 0.0241(3) Uani 1 1 d . . . . .
N3 N 0.69185(16) 0.13238(11) 0.84450(9) 0.0283(4) Uani 1 1 d . . . . .
N4 N 0.60705(14) 0.22640(10) 0.88938(8) 0.0230(3) Uani 1 1 d . . . . .
C1 C 0.61410(15) 0.32519(12) 0.63895(9) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.6201(2) 0.41870(15) 0.55105(11) 0.0342(5) Uani 1 1 d . . . . .
H0AA H 0.6333 0.4653 0.5258 0.041 Uiso 1 1 calc R . . . .
C3 C 0.57208(19) 0.35857(14) 0.53146(11) 0.0326(5) Uani 1 1 d . . . . .
H1AA H 0.5461 0.3553 0.4897 0.039 Uiso 1 1 calc R . . . .
C4 C 0.71158(18) 0.44395(13) 0.65107(11) 0.0298(4) Uani 1 1 d . . . . .
C5 C 0.8196(2) 0.43488(16) 0.64002(14) 0.0413(6) Uani 1 1 d . . . . .
C6 C 0.8815(2) 0.4823(2) 0.67292(18) 0.0569(8) Uani 1 1 d . . . . .
H6 H 0.9540 0.4778 0.6671 0.068 Uiso 1 1 calc R . . . .
C7 C 0.8371(3) 0.53500(19) 0.71338(19) 0.0607(9) Uani 1 1 d . . . . .
H7 H 0.8799 0.5655 0.7348 0.073 Uiso 1 1 calc R . . . .
C8 C 0.7298(3) 0.54351(16) 0.72289(16) 0.0483(7) Uani 1 1 d . . . . .
H8 H 0.7009 0.5796 0.7506 0.058 Uiso 1 1 calc R . . . .
C9 C 0.6642(2) 0.49824(13) 0.69125(12) 0.0334(5) Uani 1 1 d . . . . .
C10 C 0.8698(2) 0.3804(2) 0.59171(15) 0.0492(7) Uani 1 1 d . . . . .
H10 H 0.8141 0.3528 0.5741 0.059 Uiso 1 1 calc R . . . .
C11 C 0.9505(3) 0.3195(2) 0.62220(18) 0.0671(10) Uani 1 1 d . . . . .
H11A H 1.0025 0.3451 0.6435 0.101 Uiso 1 1 calc GR . . . .
H11B H 0.9835 0.2905 0.5885 0.101 Uiso 1 1 calc GR . . . .
H11C H 0.9171 0.2841 0.6540 0.101 Uiso 1 1 calc GR . . . .
C12 C 0.9200(3) 0.4293(3) 0.53431(18) 0.0764(12) Uani 1 1 d . . . . .
H12A H 0.8699 0.4705 0.5167 0.115 Uiso 1 1 calc GR . . . .
H12B H 0.9415 0.3961 0.5006 0.115 Uiso 1 1 calc GR . . . .
H12C H 0.9800 0.4520 0.5496 0.115 Uiso 1 1 calc GR . . . .
C13 C 0.5463(2) 0.51174(13) 0.69661(12) 0.0345(5) Uani 1 1 d . . . . .
H13 H 0.5158 0.4659 0.6819 0.041 Uiso 1 1 calc R . . . .
C14 C 0.5062(3) 0.52140(19) 0.76649(15) 0.0519(7) Uani 1 1 d . . . . .
H14A H 0.5337 0.4774 0.7958 0.078 Uiso 1 1 calc GR . . . .
H14B H 0.4309 0.5236 0.7674 0.078 Uiso 1 1 calc GR . . . .
H14C H 0.5288 0.5692 0.7802 0.078 Uiso 1 1 calc GR . . . .
C15 C 0.5100(3) 0.58398(18) 0.64966(19) 0.0606(9) Uani 1 1 d . . . . .
H15A H 0.5436 0.6289 0.6608 0.091 Uiso 1 1 calc GR . . . .
H15B H 0.4353 0.5940 0.6536 0.091 Uiso 1 1 calc GR . . . .
H15C H 0.5283 0.5743 0.6052 0.091 Uiso 1 1 calc GR . . . .
C16 C 0.53366(17) 0.22534(13) 0.57822(10) 0.0265(4) Uani 1 1 d . . . . .
C17 C 0.61060(19) 0.16595(15) 0.56404(11) 0.0338(5) Uani 1 1 d . . . . .
C18 C 0.5760(2) 0.09285(16) 0.55550(13) 0.0441(6) Uani 1 1 d . . . . .
H18 H 0.6247 0.0516 0.5472 0.053 Uiso 1 1 calc R . . . .
C19 C 0.4711(3) 0.08040(16) 0.55915(14) 0.0465(7) Uani 1 1 d . . . . .
H19 H 0.4497 0.0311 0.5528 0.056 Uiso 1 1 calc R . . . .
C20 C 0.3971(2) 0.14029(15) 0.57223(14) 0.0409(6) Uani 1 1 d . . . . .
H20 H 0.3263 0.1310 0.5741 0.049 Uiso 1 1 calc R . . . .
C21 C 0.42722(18) 0.21448(14) 0.58266(11) 0.0308(5) Uani 1 1 d . . . . .
C22 C 0.7253(2) 0.18132(19) 0.55583(14) 0.0453(7) Uani 1 1 d . . . . .
H22 H 0.7364 0.2268 0.5795 0.054 Uiso 1 1 calc R . . . .
C23 C 0.7995(3) 0.1133(3) 0.58453(19) 0.0740(12) Uani 1 1 d . . . . .
H23A H 0.7808 0.0995 0.6298 0.111 Uiso 1 1 calc GR . . . .
H23B H 0.8701 0.1287 0.5817 0.111 Uiso 1 1 calc GR . . . .
H23C H 0.7943 0.0688 0.5602 0.111 Uiso 1 1 calc GR . . . .
C24 C 0.7515(3) 0.2039(2) 0.48300(16) 0.0625(9) Uani 1 1 d . . . . .
H24A H 0.7420 0.1602 0.4583 0.094 Uiso 1 1 calc GR . . . .
H24B H 0.8231 0.2170 0.4787 0.094 Uiso 1 1 calc GR . . . .
H24C H 0.7059 0.2484 0.4664 0.094 Uiso 1 1 calc GR . . . .
C25 C 0.34482(19) 0.27932(15) 0.59696(13) 0.0378(5) Uani 1 1 d . . . . .
H25 H 0.3807 0.3206 0.6151 0.045 Uiso 1 1 calc R . . . .
C26 C 0.2638(2) 0.2507(2) 0.64792(19) 0.0617(9) Uani 1 1 d . . . . .
H26A H 0.2187 0.2175 0.6285 0.093 Uiso 1 1 calc GR . . . .
H26B H 0.2227 0.2952 0.6625 0.093 Uiso 1 1 calc GR . . . .
H26C H 0.2990 0.2214 0.6848 0.093 Uiso 1 1 calc GR . . . .
C27 C 0.2922(3) 0.3160(2) 0.53306(18) 0.0596(9) Uani 1 1 d . . . . .
H27A H 0.2417 0.3580 0.5426 0.089 Uiso 1 1 calc GR . . . .
H27B H 0.2574 0.2765 0.5136 0.089 Uiso 1 1 calc GR . . . .
H27C H 0.3444 0.3363 0.5029 0.089 Uiso 1 1 calc GR . . . .
C28 C 0.64004(16) 0.20511(11) 0.82896(10) 0.0220(4) Uani 1 1 d . . . . .
C29 C 0.6899(2) 0.11043(14) 0.91152(11) 0.0358(5) Uani 1 1 d . . . . .
H29 H 0.7195 0.0635 0.9330 0.043 Uiso 1 1 calc R . . . .
C30 C 0.63765(19) 0.16917(13) 0.93980(11) 0.0308(5) Uani 1 1 d . . . . .
H30 H 0.6244 0.1712 0.9846 0.037 Uiso 1 1 calc R . . . .
C31 C 0.7307(2) 0.07559(14) 0.79999(12) 0.0378(6) Uani 1 1 d . . . . .
C32 C 0.8384(3) 0.06982(17) 0.78438(14) 0.0491(7) Uani 1 1 d . . . . .
C33 C 0.8735(3) 0.0082(2) 0.74754(19) 0.0708(11) Uani 1 1 d . . . . .
H33 H 0.9443 0.0018 0.7361 0.085 Uiso 1 1 calc R . . . .
C34 C 0.8068(4) -0.0427(2) 0.7279(2) 0.0853(15) Uani 1 1 d . . . . .
H34 H 0.8328 -0.0832 0.7036 0.102 Uiso 1 1 calc R . . . .
C35 C 0.7018(4) -0.03519(19) 0.74357(19) 0.0729(12) Uani 1 1 d . . . . .
H35 H 0.6572 -0.0699 0.7291 0.088 Uiso 1 1 calc R . . . .
C36 C 0.6611(3) 0.02455(16) 0.78128(14) 0.0493(7) Uani 1 1 d . . . . .
C37 C 0.9124(2) 0.1252(2) 0.80659(15) 0.0541(8) Uani 1 1 d . . . . .
H37 H 0.8718 0.1756 0.8103 0.065 Uiso 1 1 calc R . . . .
C38 C 0.9576(3) 0.0972(3) 0.8746(2) 0.0933(16) Uani 1 1 d . . . . .
H38A H 0.9019 0.0969 0.9069 0.140 Uiso 1 1 calc GR . . . .
H38B H 1.0083 0.1322 0.8852 0.140 Uiso 1 1 calc GR . . . .
H38C H 0.9908 0.0450 0.8742 0.140 Uiso 1 1 calc GR . . . .
C39 C 1.0013(3) 0.1411(3) 0.7582(2) 0.0783(12) Uani 1 1 d . . . . .
H39A H 1.0465 0.0938 0.7562 0.118 Uiso 1 1 calc GR . . . .
H39B H 1.0407 0.1816 0.7723 0.118 Uiso 1 1 calc GR . . . .
H39C H 0.9732 0.1579 0.7154 0.118 Uiso 1 1 calc GR . . . .
C40 C 0.5472(3) 0.02689(17) 0.80358(17) 0.0566(8) Uani 1 1 d . . . . .
H40 H 0.5301 0.0775 0.8212 0.068 Uiso 1 1 calc R . . . .
C41 C 0.4701(4) 0.0209(3) 0.7492(2) 0.0833(13) Uani 1 1 d . . . . .
H41A H 0.4777 0.0629 0.7149 0.125 Uiso 1 1 calc GR . . . .
H41B H 0.3998 0.0246 0.7667 0.125 Uiso 1 1 calc GR . . . .
H41C H 0.4839 -0.0287 0.7314 0.125 Uiso 1 1 calc GR . . . .
C42 C 0.5337(4) -0.0386(2) 0.8604(2) 0.0870(14) Uani 1 1 d . . . . .
H42A H 0.5552 -0.0889 0.8456 0.130 Uiso 1 1 calc GR . . . .
H42B H 0.4613 -0.0376 0.8742 0.130 Uiso 1 1 calc GR . . . .
H42C H 0.5761 -0.0299 0.8968 0.130 Uiso 1 1 calc GR . . . .
C43 C 0.54017(16) 0.29513(12) 0.90315(9) 0.0226(4) Uani 1 1 d . . . . .
C44 C 0.43124(17) 0.28949(13) 0.90399(10) 0.0275(4) Uani 1 1 d . . . . .
C45 C 0.3685(2) 0.35441(15) 0.92110(12) 0.0366(5) Uani 1 1 d . . . . .
H45 H 0.2960 0.3529 0.9220 0.044 Uiso 1 1 calc R . . . .
C46 C 0.4121(2) 0.42135(15) 0.93683(13) 0.0398(6) Uani 1 1 d . . . . .
H46 H 0.3686 0.4645 0.9474 0.048 Uiso 1 1 calc R . . . .
C47 C 0.5192(2) 0.42450(14) 0.93696(12) 0.0347(5) Uani 1 1 d . . . . .
H47 H 0.5473 0.4699 0.9478 0.042 Uiso 1 1 calc R . . . .
C48 C 0.58659(18) 0.36075(13) 0.92116(10) 0.0270(4) Uani 1 1 d . . . . .
C49 C 0.70418(19) 0.36272(15) 0.92703(12) 0.0351(5) Uani 1 1 d . . . . .
H49 H 0.7380 0.3246 0.8991 0.042 Uiso 1 1 calc R . . . .
C50 C 0.7380(2) 0.3372(2) 0.99836(14) 0.0501(7) Uani 1 1 d . . . . .
H50A H 0.7034 0.3724 1.0271 0.075 Uiso 1 1 calc GR . . . .
H50B H 0.8126 0.3388 1.0015 0.075 Uiso 1 1 calc GR . . . .
H50C H 0.7192 0.2846 1.0111 0.075 Uiso 1 1 calc GR . . . .
C51 C 0.7426(2) 0.44345(18) 0.90392(15) 0.0502(7) Uani 1 1 d . . . . .
H51A H 0.7204 0.4592 0.8596 0.075 Uiso 1 1 calc GR . . . .
H51B H 0.8178 0.4405 0.9055 0.075 Uiso 1 1 calc GR . . . .
H51C H 0.7137 0.4814 0.9322 0.075 Uiso 1 1 calc GR . . . .
C52 C 0.38210(19) 0.21484(14) 0.89022(12) 0.0337(5) Uani 1 1 d . . . . .
H52 H 0.4283 0.1882 0.8591 0.040 Uiso 1 1 calc R . . . .
C53 C 0.3750(3) 0.15867(18) 0.95350(15) 0.0507(7) Uani 1 1 d . . . . .
H53A H 0.4442 0.1444 0.9704 0.076 Uiso 1 1 calc GR . . . .
H53B H 0.3435 0.1122 0.9440 0.076 Uiso 1 1 calc GR . . . .
H53C H 0.3329 0.1843 0.9857 0.076 Uiso 1 1 calc GR . . . .
C54 C 0.2735(2) 0.23010(18) 0.85962(14) 0.0455(6) Uani 1 1 d . . . . .
H54A H 0.2234 0.2460 0.8923 0.068 Uiso 1 1 calc GR . . . .
H54B H 0.2536 0.1828 0.8435 0.068 Uiso 1 1 calc GR . . . .
H54C H 0.2751 0.2711 0.8238 0.068 Uiso 1 1 calc GR . . . .
C55 C 0.48248(18) 0.30993(13) 0.74802(10) 0.0278(4) Uani 1 1 d . . . . .
C56 C 0.9207(2) 0.3407(2) 0.80321(16) 0.0572(8) Uani 1 1 d . . . . .
H56A H 0.9791 0.3288 0.7746 0.086 Uiso 1 1 calc GR . . . .
H56B H 0.9303 0.3102 0.8451 0.086 Uiso 1 1 calc GR . . . .
H56C H 0.9162 0.3958 0.8093 0.086 Uiso 1 1 calc GR . . . .
F1 F -0.1374(6) 0.7363(3) 0.6160(2) 0.0828(17) Uani 0.75 1 d D U P A 1
F2 F -0.0559(3) 0.7682(3) 0.52427(16) 0.0881(11) Uani 0.75 1 d D U P A 1
F3 F -0.1682(3) 0.8471(3) 0.56428(19) 0.0664(12) Uani 0.75 1 d D U P A 1
F4 F 0.05951(19) 1.06024(14) 0.57650(17) 0.1066(10) Uani 1 1 d . . . . .
F5 F 0.21089(19) 1.00920(12) 0.55859(11) 0.0762(7) Uani 1 1 d . . . . .
F6 F 0.1742(2) 1.04794(11) 0.65047(10) 0.0782(7) Uani 1 1 d . . . . .
F7 F 0.5019(11) 0.7777(8) 0.5864(5) 0.051(2) Uani 0.5 1 d D . P B 1
F8 F 0.5293(12) 0.8865(5) 0.6185(6) 0.091(4) Uani 0.5 1 d D . P B 1
F9 F 0.6390(6) 0.7860(8) 0.6370(9) 0.090(4) Uani 0.5 1 d D . P B 1
F10 F 0.6391(4) 0.7391(5) 0.8755(3) 0.0901(17) Uani 0.5 1 d D U P C 1
F11 F 0.4977(4) 0.7449(5) 0.9268(3) 0.0627(15) Uani 0.5 1 d D U P C 1
F12 F 0.5500(6) 0.6371(4) 0.8922(4) 0.082(2) Uani 0.5 1 d D U P C 1
F13 F 0.3091(5) 0.4615(4) 0.6549(4) 0.0578(16) Uani 0.7 1 d D . P D 1
F14 F 0.2440(3) 0.56052(16) 0.59395(13) 0.0571(7) Uani 0.7 1 d D . P D 1
F15 F 0.1497(2) 0.4674(3) 0.62797(17) 0.0600(8) Uani 0.7 1 d D . P D 1
F16 F 0.15808(18) 0.50653(13) 0.93751(10) 0.0709(6) Uani 1 1 d . . . . .
F17 F 0.10913(19) 0.41753(11) 0.88213(13) 0.0811(7) Uani 1 1 d . . . . .
F18 F 0.00273(17) 0.51586(15) 0.89842(14) 0.0917(8) Uani 1 1 d . . . . .
F19 F -0.1414(5) 0.7480(4) 0.9134(4) 0.117(2) Uani 0.55 1 d D U P E 1
F20 F -0.1133(4) 0.8111(4) 0.9931(3) 0.0992(18) Uani 0.55 1 d D U P E 1
F21 F -0.1814(8) 0.8729(6) 0.9112(5) 0.115(3) Uani 0.55 1 d D U P E 1
F22 F 0.29888(12) 0.94502(9) 0.94362(7) 0.0413(3) Uani 1 1 d . . . . .
F23 F 0.21417(14) 1.02654(8) 0.87393(8) 0.0460(4) Uani 1 1 d . . . . .
F24 F 0.15277(14) 1.00345(10) 0.97223(8) 0.0494(4) Uani 1 1 d . . . . .
C57 C 0.31967(17) 0.76493(12) 0.75733(10) 0.0249(4) Uani 1 1 d . . . . .
C58 C 0.38016(18) 0.73950(13) 0.81333(11) 0.0293(4) Uani 1 1 d . . . . .
H58 H 0.3461 0.7225 0.8523 0.035 Uiso 1 1 calc R . . . .
C59 C 0.48822(18) 0.73884(13) 0.81252(11) 0.0302(4) Uani 1 1 d . . . . .
C60 C 0.54248(18) 0.76295(13) 0.75516(12) 0.0302(4) Uani 1 1 d . . . . .
H60 H 0.6152 0.7631 0.7545 0.036 Uiso 1 1 calc R . . . .
C61 C 0.48459(17) 0.78672(13) 0.69891(11) 0.0273(4) Uani 1 1 d . . . . .
C62 C 0.37591(17) 0.78742(12) 0.70041(10) 0.0259(4) Uani 1 1 d . . . . .
H62 H 0.3393 0.8035 0.6618 0.031 Uiso 1 1 calc R . . . .
C63 C 0.5383(2) 0.81250(16) 0.63527(12) 0.0368(5) Uani 1 1 d D . . . .
C64 C 0.5464(2) 0.71099(18) 0.87463(14) 0.0460(6) Uani 1 1 d D . . . .
C65 C 0.17547(18) 0.66639(13) 0.76626(12) 0.0305(5) Uani 1 1 d . . . . .
C66 C 0.19914(19) 0.62649(15) 0.71001(14) 0.0369(5) Uani 1 1 d . . . . .
H66 H 0.2198 0.6552 0.6714 0.044 Uiso 1 1 calc R . . . .
C67 C 0.1928(2) 0.54673(16) 0.71032(15) 0.0440(7) Uani 1 1 d D . . . .
C68 C 0.1621(2) 0.50252(16) 0.76663(18) 0.0516(8) Uani 1 1 d . . . . .
H68 H 0.1569 0.4486 0.7668 0.062 Uiso 1 1 calc R . . . .
C69 C 0.1390(2) 0.53926(15) 0.82288(16) 0.0430(6) Uani 1 1 d . . . . .
C70 C 0.14628(19) 0.62058(14) 0.82263(13) 0.0358(5) Uani 1 1 d . . . . .
H70 H 0.1312 0.6442 0.8611 0.043 Uiso 1 1 calc R . . . .
C71 C 0.2241(5) 0.5116(3) 0.6464(3) 0.0369(12) Uani 0.7 1 d D . P D 1
C72 C 0.1022(2) 0.49540(18) 0.88461(19) 0.0562(8) Uani 1 1 d . . . . .
C73 C 0.14241(18) 0.80350(13) 0.82434(11) 0.0277(4) Uani 1 1 d . . . . .
C74 C 0.19169(18) 0.86193(12) 0.85149(10) 0.0263(4) Uani 1 1 d . . . . .
H74 H 0.2586 0.8730 0.8364 0.032 Uiso 1 1 calc R . . . .
C75 C 0.14466(19) 0.90434(13) 0.90030(11) 0.0293(4) Uani 1 1 d . . . . .
C76 C 0.0470(2) 0.88897(16) 0.92519(14) 0.0454(7) Uani 1 1 d . . . . .
H76 H 0.0165 0.9158 0.9590 0.054 Uiso 1 1 calc R . . . .
C77 C -0.0046(2) 0.83201(18) 0.89819(17) 0.0526(8) Uani 1 1 d D . . . .
C78 C 0.0413(2) 0.79093(15) 0.84898(14) 0.0414(6) Uani 1 1 d . . . . .
H78 H 0.0040 0.7536 0.8316 0.050 Uiso 1 1 calc R . . . .
C79 C 0.2014(2) 0.96963(14) 0.92239(11) 0.0334(5) Uani 1 1 d . . . . .
C80 C -0.1102(10) 0.8153(15) 0.9279(9) 0.091(3) Uani 0.55 1 d D U P E 1
C81 C 0.13206(17) 0.80949(13) 0.69832(11) 0.0280(4) Uani 1 1 d . . . . .
C82 C 0.15511(17) 0.88665(14) 0.67722(11) 0.0297(4) Uani 1 1 d . . . . .
H82 H 0.2087 0.9082 0.6977 0.036 Uiso 1 1 calc R . . . .
C83 C 0.10114(18) 0.93195(14) 0.62707(12) 0.0323(5) Uani 1 1 d . . . . .
C84 C 0.01954(19) 0.90256(16) 0.59550(12) 0.0368(5) Uani 1 1 d . . . . .
H84 H -0.0170 0.9329 0.5617 0.044 Uiso 1 1 calc R . . . .
C85 C -0.00522(18) 0.82718(16) 0.61594(13) 0.0362(5) Uani 1 1 d . . . . .
C86 C 0.04956(17) 0.78128(15) 0.66575(12) 0.0318(5) Uani 1 1 d . . . . .
H86 H 0.0311 0.7303 0.6779 0.038 Uiso 1 1 calc R . . . .
C87 C 0.1347(2) 1.01166(16) 0.60360(14) 0.0410(6) Uani 1 1 d . . . . .
C88 C -0.0902(2) 0.79311(16) 0.58119(13) 0.0506(7) Uani 1 1 d D . . . .
B1 B 0.19231(19) 0.76050(14) 0.76174(12) 0.0265(5) Uani 1 1 d . . . . .
F11A F 0.5432(6) 0.7586(4) 0.9172(4) 0.089(2) Uani 0.5 1 d D U P C 2
F12A F 0.5077(4) 0.6446(4) 0.9036(4) 0.0640(16) Uani 0.5 1 d D U P C 2
F10A F 0.6454(4) 0.6844(4) 0.8626(3) 0.0766(15) Uani 0.5 1 d D U P C 2
F14A F 0.1596(11) 0.5306(7) 0.6125(5) 0.121(5) Uani 0.3 1 d D . P D 2
C71A C 0.2052(11) 0.4911(7) 0.6621(8) 0.058(5) Uani 0.3 1 d D . P D 2
F13A F 0.3069(10) 0.4772(12) 0.6488(11) 0.093(7) Uani 0.3 1 d D . P D 2
F15A F 0.1625(8) 0.4243(6) 0.6717(6) 0.105(3) Uani 0.3 1 d D . P D 2
F19A F -0.1737(10) 0.8855(6) 0.9288(7) 0.109(4) Uani 0.45 1 d D U P E 2
F21A F -0.1213(7) 0.7696(6) 0.9687(6) 0.137(3) Uani 0.45 1 d D U P E 2
C80A C -0.1179(12) 0.8183(15) 0.9166(12) 0.101(4) Uani 0.45 1 d D U P E 2
F20A F -0.1741(5) 0.7937(5) 0.8704(4) 0.106(2) Uani 0.45 1 d D U P E 2
F2A F -0.1544(13) 0.8407(10) 0.5424(6) 0.079(3) Uani 0.25 1 d D U P A 2
F3A F -0.1441(16) 0.7563(10) 0.6298(6) 0.071(3) Uani 0.25 1 d D U P A 2
F1A F -0.0580(8) 0.7259(5) 0.5569(6) 0.079(2) Uani 0.25 1 d D U P A 2
H2 H 0.595(2) 0.1764(14) 0.7041(13) 0.029(7) Uiso 1 1 d D . . . .
F9A F 0.6396(7) 0.8191(8) 0.6394(9) 0.082(4) Uani 0.5 1 d D . P B 2
F7A F 0.5233(12) 0.7704(7) 0.5873(6) 0.064(3) Uani 0.5 1 d D . P B 2
F8A F 0.5018(11) 0.8856(5) 0.6126(7) 0.075(3) Uani 0.5 1 d D . P B 2
H1 H 0.543(3) 0.189(3) 0.718(4) 0.24(4) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 H4 1.77(3) . ?
Ru1 H3 1.63(2) . ?
Ru1 Zn1 2.5003(3) . ?
Ru1 C1 2.103(2) . ?
Ru1 C28 2.104(2) . ?
Ru1 C55 1.907(2) . ?
Ru1 H2 1.78(2) . ?
Ru1 H1 1.80(3) . ?
Zn1 H4 1.77(2) . ?
Zn1 H3 1.76(3) . ?
Zn1 C56 1.936(3) . ?
O1 C55 1.133(3) . ?
N1 C1 1.369(3) . ?
N1 C2 1.386(3) . ?
N1 C4 1.442(3) . ?
N2 C1 1.367(2) . ?
N2 C3 1.382(3) . ?
N2 C16 1.443(3) . ?
N3 C28 1.373(3) . ?
N3 C29 1.381(3) . ?
N3 C31 1.451(3) . ?
N4 C28 1.371(2) . ?
N4 C30 1.386(3) . ?
N4 C43 1.447(3) . ?
C2 H0AA 0.9300 . ?
C2 C3 1.340(3) . ?
C3 H1AA 0.9300 . ?
C4 C5 1.394(4) . ?
C4 C9 1.397(3) . ?
C5 C6 1.406(4) . ?
C5 C10 1.524(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.367(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(3) . ?
C9 C13 1.509(4) . ?
C10 H10 0.9800 . ?
C10 C11 1.503(5) . ?
C10 C12 1.529(5) . ?
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 C14 1.526(4) . ?
C13 C15 1.532(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.405(3) . ?
C16 C21 1.388(3) . ?
C17 C18 1.390(4) . ?
C17 C22 1.513(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(3) . ?
C21 C25 1.515(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.518(4) . ?
C22 C24 1.534(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.525(4) . ?
C25 C27 1.533(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.337(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.404(4) . ?
C31 C36 1.382(4) . ?
C32 C33 1.398(4) . ?
C32 C37 1.500(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.362(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.404(4) . ?
C36 C40 1.515(5) . ?
C37 H37 0.9800 . ?
C37 C38 1.530(5) . ?
C37 C39 1.512(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.518(5) . ?
C40 C42 1.545(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.403(3) . ?
C43 C48 1.397(3) . ?
C44 C45 1.388(3) . ?
C44 C52 1.523(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.383(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.375(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.396(3) . ?
C48 C49 1.514(3) . ?
C49 H49 0.9800 . ?
C49 C50 1.538(4) . ?
C49 C51 1.530(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9800 . ?
C52 C53 1.534(4) . ?
C52 C54 1.527(4) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
F1 C88 1.323(3) . ?
F2 C88 1.332(3) . ?
F3 C88 1.330(3) . ?
F4 C87 1.312(3) . ?
F5 C87 1.326(3) . ?
F6 C87 1.323(3) . ?
F7 C63 1.325(8) . ?
F8 C63 1.275(9) . ?
F9 C63 1.330(9) . ?
F10 C64 1.315(6) . ?
F11 C64 1.379(6) . ?
F12 C64 1.276(7) . ?
F13 C71 1.332(6) . ?
F14 C71 1.323(7) . ?
F15 C71 1.345(6) . ?
F16 C72 1.346(4) . ?
F17 C72 1.336(4) . ?
F18 C72 1.324(4) . ?
F19 C80 1.31(2) . ?
F20 C80 1.326(19) . ?
F21 C80 1.31(3) . ?
F22 C79 1.349(3) . ?
F23 C79 1.332(3) . ?
F24 C79 1.339(3) . ?
C57 C58 1.406(3) . ?
C57 C62 1.390(3) . ?
C57 B1 1.636(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.380(3) . ?
C59 C60 1.391(3) . ?
C59 C64 1.499(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.387(3) . ?
C61 C62 1.388(3) . ?
C61 C63 1.499(3) . ?
C62 H62 0.9300 . ?
C63 F9A 1.314(9) . ?
C63 F7A 1.302(9) . ?
C63 F8A 1.340(7) . ?
C64 F11A 1.250(7) . ?
C64 F12A 1.352(7) . ?
C64 F10A 1.337(6) . ?
C65 C66 1.411(3) . ?
C65 C70 1.386(4) . ?
C65 B1 1.636(3) . ?
C66 H66 0.9300 . ?
C66 C67 1.374(4) . ?
C67 C68 1.378(5) . ?
C67 C71 1.525(6) . ?
C67 C71A 1.438(13) . ?
C68 H68 0.9300 . ?
C68 C69 1.381(4) . ?
C69 C70 1.403(3) . ?
C69 C72 1.487(5) . ?
C70 H70 0.9300 . ?
C73 C74 1.392(3) . ?
C73 C78 1.401(3) . ?
C73 B1 1.633(3) . ?
C74 H74 0.9300 . ?
C74 C75 1.391(3) . ?
C75 C76 1.373(4) . ?
C75 C79 1.493(3) . ?
C76 H76 0.9300 . ?
C76 C77 1.386(4) . ?
C77 C78 1.380(4) . ?
C77 C80 1.503(8) . ?
C77 C80A 1.518(11) . ?
C78 H78 0.9300 . ?
C81 C82 1.399(3) . ?
C81 C86 1.402(3) . ?
C81 B1 1.640(3) . ?
C82 H82 0.9300 . ?
C82 C83 1.381(3) . ?
C83 C84 1.392(3) . ?
C83 C87 1.492(4) . ?
C84 H84 0.9300 . ?
C84 C85 1.374(4) . ?
C85 C86 1.385(4) . ?
C85 C88 1.498(4) . ?
C86 H86 0.9300 . ?
C88 F2A 1.323(4) . ?
C88 F3A 1.329(4) . ?
C88 F1A 1.333(4) . ?
F14A C71A 1.282(15) . ?
C71A F13A 1.330(14) . ?
C71A F15A 1.301(13) . ?
F19A C80A 1.35(2) . ?
F21A C80A 1.29(3) . ?
C80A F20A 1.32(2) . ?

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
H4 Ru1 H3 88.6(12) . . ?
H4 Ru1 H2 86.7(12) . . ?
H4 Ru1 H1 110.3(14) . . ?
H3 Ru1 H2 175.1(13) . . ?
H3 Ru1 H1 160.2(14) . . ?
Zn1 Ru1 H4 45.1(8) . . ?
Zn1 Ru1 H3 44.4(9) . . ?
Zn1 Ru1 H2 130.7(9) . . ?
Zn1 Ru1 H1 152.1(19) . . ?
C1 Ru1 H4 88.9(8) . . ?
C1 Ru1 H3 90.4(9) . . ?
C1 Ru1 Zn1 96.52(5) . . ?
C1 Ru1 C28 176.55(8) . . ?
C1 Ru1 H2 90.8(9) . . ?
C1 Ru1 H1 96(3) . . ?
C28 Ru1 H4 87.7(8) . . ?
C28 Ru1 H3 89.9(9) . . ?
C28 Ru1 Zn1 81.27(6) . . ?
C28 Ru1 H2 88.7(9) . . ?
C28 Ru1 H1 85(3) . . ?
C55 Ru1 H4 172.6(8) . . ?
C55 Ru1 H3 85.2(9) . . ?
C55 Ru1 Zn1 129.35(7) . . ?
C55 Ru1 C1 87.05(8) . . ?
C55 Ru1 C28 96.40(8) . . ?
C55 Ru1 H2 99.6(10) . . ?
C55 Ru1 H1 76.3(13) . . ?
H2 Ru1 H1 24.1(5) . . ?
Ru1 Zn1 H4 45.0(8) . . ?
Ru1 Zn1 H3 40.5(8) . . ?
H4 Zn1 H3 84.7(12) . . ?
C56 Zn1 Ru1 168.77(11) . . ?
C56 Zn1 H4 135.0(8) . . ?
C56 Zn1 H3 139.9(8) . . ?
C1 N1 C2 111.87(18) . . ?
C1 N1 C4 126.03(17) . . ?
C2 N1 C4 121.60(18) . . ?
C1 N2 C3 111.65(18) . . ?
C1 N2 C16 126.38(17) . . ?
C3 N2 C16 121.35(17) . . ?
C28 N3 C29 111.64(17) . . ?
C28 N3 C31 128.00(18) . . ?
C29 N3 C31 119.61(18) . . ?
C28 N4 C30 111.85(17) . . ?
C28 N4 C43 127.52(17) . . ?
C30 N4 C43 120.40(17) . . ?
N1 C1 Ru1 129.00(14) . . ?
N2 C1 Ru1 128.00(14) . . ?
N2 C1 N1 102.86(17) . . ?
N1 C2 H0AA 126.8 . . ?
C3 C2 N1 106.4(2) . . ?
C3 C2 H0AA 126.8 . . ?
N2 C3 H1AA 126.4 . . ?
C2 C3 N2 107.21(19) . . ?
C2 C3 H1AA 126.4 . . ?
C5 C4 N1 117.8(2) . . ?
C5 C4 C9 123.1(2) . . ?
C9 C4 N1 119.0(2) . . ?
C4 C5 C6 116.7(3) . . ?
C4 C5 C10 122.7(2) . . ?
C6 C5 C10 120.4(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.9(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 117.5(2) . . ?
C4 C9 C13 121.3(2) . . ?
C8 C9 C13 121.0(2) . . ?
C5 C10 H10 108.0 . . ?
C5 C10 C12 109.5(3) . . ?
C11 C10 C5 113.8(3) . . ?
C11 C10 H10 108.0 . . ?
C11 C10 C12 109.4(3) . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.9 . . ?
C9 C13 C14 113.7(2) . . ?
C9 C13 C15 108.8(2) . . ?
C14 C13 H13 107.9 . . ?
C14 C13 C15 110.5(2) . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 117.3(2) . . ?
C21 C16 N2 119.27(19) . . ?
C21 C16 C17 123.4(2) . . ?
C16 C17 C22 121.8(2) . . ?
C18 C17 C16 116.8(2) . . ?
C18 C17 C22 121.3(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.7(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 117.2(2) . . ?
C16 C21 C25 122.9(2) . . ?
C20 C21 C25 119.9(2) . . ?
C17 C22 H22 107.3 . . ?
C17 C22 C23 113.6(3) . . ?
C17 C22 C24 110.2(2) . . ?
C23 C22 H22 107.3 . . ?
C23 C22 C24 110.8(3) . . ?
C24 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.6 . . ?
C21 C25 C26 112.2(2) . . ?
C21 C25 C27 110.3(2) . . ?
C26 C25 H25 107.6 . . ?
C26 C25 C27 111.2(3) . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 Ru1 126.94(14) . . ?
N4 C28 Ru1 130.37(14) . . ?
N4 C28 N3 102.67(16) . . ?
N3 C29 H29 126.4 . . ?
C30 C29 N3 107.20(19) . . ?
C30 C29 H29 126.4 . . ?
N4 C30 H30 126.7 . . ?
C29 C30 N4 106.63(19) . . ?
C29 C30 H30 126.7 . . ?
C32 C31 N3 118.4(3) . . ?
C36 C31 N3 117.4(2) . . ?
C36 C31 C32 123.8(2) . . ?
C31 C32 C37 122.5(2) . . ?
C33 C32 C31 115.9(3) . . ?
C33 C32 C37 121.6(3) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(4) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 120.9(3) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.5(4) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 117.1(3) . . ?
C31 C36 C40 123.2(2) . . ?
C35 C36 C40 119.6(3) . . ?
C32 C37 H37 107.1 . . ?
C32 C37 C38 112.4(3) . . ?
C32 C37 C39 113.3(3) . . ?
C38 C37 H37 107.1 . . ?
C39 C37 H37 107.1 . . ?
C39 C37 C38 109.4(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40 107.4 . . ?
C36 C40 C41 114.4(3) . . ?
C36 C40 C42 109.5(3) . . ?
C41 C40 H40 107.4 . . ?
C41 C40 C42 110.4(3) . . ?
C42 C40 H40 107.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N4 117.82(18) . . ?
C48 C43 N4 118.76(19) . . ?
C48 C43 C44 123.11(19) . . ?
C43 C44 C52 122.55(19) . . ?
C45 C44 C43 117.0(2) . . ?
C45 C44 C52 120.4(2) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(2) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.5(2) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.1(2) . . ?
C48 C47 H47 119.4 . . ?
C43 C48 C49 122.6(2) . . ?
C47 C48 C43 117.0(2) . . ?
C47 C48 C49 120.3(2) . . ?
C48 C49 H49 107.8 . . ?
C48 C49 C50 110.3(2) . . ?
C48 C49 C51 112.8(2) . . ?
C50 C49 H49 107.8 . . ?
C51 C49 H49 107.8 . . ?
C51 C49 C50 110.1(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C44 C52 H52 107.7 . . ?
C44 C52 C53 110.6(2) . . ?
C44 C52 C54 113.7(2) . . ?
C53 C52 H52 107.7 . . ?
C54 C52 H52 107.7 . . ?
C54 C52 C53 109.1(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 C55 Ru1 172.7(2) . . ?
Zn1 C56 H56A 109.5 . . ?
Zn1 C56 H56B 109.5 . . ?
Zn1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 B1 119.21(19) . . ?
C62 C57 C58 115.6(2) . . ?
C62 C57 B1 125.00(19) . . ?
C57 C58 H58 118.8 . . ?
C59 C58 C57 122.4(2) . . ?
C59 C58 H58 118.8 . . ?
C58 C59 C60 120.8(2) . . ?
C58 C59 C64 118.8(2) . . ?
C60 C59 C64 120.4(2) . . ?
C59 C60 H60 121.1 . . ?
C61 C60 C59 117.8(2) . . ?
C61 C60 H60 121.1 . . ?
C60 C61 C62 120.8(2) . . ?
C60 C61 C63 120.5(2) . . ?
C62 C61 C63 118.7(2) . . ?
C57 C62 H62 118.7 . . ?
C61 C62 C57 122.5(2) . . ?
C61 C62 H62 118.7 . . ?
F7 C63 F9 102.9(10) . . ?
F7 C63 C61 110.5(7) . . ?
F8 C63 F7 107.4(9) . . ?
F8 C63 F9 110.3(9) . . ?
F8 C63 C61 114.9(6) . . ?
F9 C63 C61 110.1(8) . . ?
F9A C63 C61 115.1(8) . . ?
F9A C63 F8A 102.6(9) . . ?
F7A C63 C61 114.9(6) . . ?
F7A C63 F9A 108.2(10) . . ?
F7A C63 F8A 104.4(9) . . ?
F8A C63 C61 110.5(6) . . ?
F10 C64 F11 100.5(4) . . ?
F10 C64 C59 112.4(3) . . ?
F11 C64 C59 109.6(4) . . ?
F12 C64 F10 112.5(5) . . ?
F12 C64 F11 104.4(5) . . ?
F12 C64 C59 116.0(4) . . ?
F11A C64 C59 115.6(4) . . ?
F11A C64 F12A 106.6(6) . . ?
F11A C64 F10A 110.7(5) . . ?
F12A C64 C59 110.0(4) . . ?
F10A C64 C59 112.1(3) . . ?
F10A C64 F12A 100.5(4) . . ?
C66 C65 B1 118.3(2) . . ?
C70 C65 C66 116.4(2) . . ?
C70 C65 B1 125.2(2) . . ?
C65 C66 H66 118.8 . . ?
C67 C66 C65 122.3(3) . . ?
C67 C66 H66 118.8 . . ?
C66 C67 C68 120.3(3) . . ?
C66 C67 C71 116.3(3) . . ?
C66 C67 C71A 135.6(7) . . ?
C68 C67 C71 123.4(3) . . ?
C68 C67 C71A 103.9(6) . . ?
C67 C68 H68 120.4 . . ?
C67 C68 C69 119.1(2) . . ?
C69 C68 H68 120.4 . . ?
C68 C69 C70 120.5(3) . . ?
C68 C69 C72 121.8(3) . . ?
C70 C69 C72 117.7(3) . . ?
C65 C70 C69 121.4(2) . . ?
C65 C70 H70 119.3 . . ?
C69 C70 H70 119.3 . . ?
F13 C71 F15 104.2(5) . . ?
F13 C71 C67 110.8(5) . . ?
F14 C71 F13 106.0(5) . . ?
F14 C71 F15 105.7(4) . . ?
F14 C71 C67 118.0(4) . . ?
F15 C71 C67 111.1(5) . . ?
F16 C72 C69 113.0(2) . . ?
F17 C72 F16 105.1(3) . . ?
F17 C72 C69 113.0(3) . . ?
F18 C72 F16 106.9(3) . . ?
F18 C72 F17 106.2(3) . . ?
F18 C72 C69 112.1(3) . . ?
C74 C73 C78 115.3(2) . . ?
C74 C73 B1 122.28(19) . . ?
C78 C73 B1 122.0(2) . . ?
C73 C74 H74 118.8 . . ?
C75 C74 C73 122.5(2) . . ?
C75 C74 H74 118.8 . . ?
C74 C75 C79 117.9(2) . . ?
C76 C75 C74 121.0(2) . . ?
C76 C75 C79 121.0(2) . . ?
C75 C76 H76 121.2 . . ?
C75 C76 C77 117.7(2) . . ?
C77 C76 H76 121.2 . . ?
C76 C77 C80 116.1(8) . . ?
C76 C77 C80A 121.2(8) . . ?
C78 C77 C76 121.3(2) . . ?
C78 C77 C80 122.5(8) . . ?
C78 C77 C80A 117.2(8) . . ?
C73 C78 H78 118.9 . . ?
C77 C78 C73 122.2(2) . . ?
C77 C78 H78 118.9 . . ?
F22 C79 C75 112.31(19) . . ?
F23 C79 F22 105.6(2) . . ?
F23 C79 F24 107.10(19) . . ?
F23 C79 C75 112.17(19) . . ?
F24 C79 F22 105.93(19) . . ?
F24 C79 C75 113.2(2) . . ?
F19 C80 F20 105.2(16) . . ?
F19 C80 C77 112.7(13) . . ?
F20 C80 C77 113.9(11) . . ?
F21 C80 F19 110.4(13) . . ?
F21 C80 F20 102.4(14) . . ?
F21 C80 C77 111.6(16) . . ?
C82 C81 C86 115.7(2) . . ?
C82 C81 B1 120.44(19) . . ?
C86 C81 B1 123.7(2) . . ?
C81 C82 H82 118.8 . . ?
C83 C82 C81 122.4(2) . . ?
C83 C82 H82 118.8 . . ?
C82 C83 C84 120.9(2) . . ?
C82 C83 C87 119.7(2) . . ?
C84 C83 C87 119.4(2) . . ?
C83 C84 H84 121.1 . . ?
C85 C84 C83 117.8(2) . . ?
C85 C84 H84 121.1 . . ?
C84 C85 C86 121.5(2) . . ?
C84 C85 C88 118.8(2) . . ?
C86 C85 C88 119.6(2) . . ?
C81 C86 H86 119.1 . . ?
C85 C86 C81 121.9(2) . . ?
C85 C86 H86 119.1 . . ?
F4 C87 F5 105.5(3) . . ?
F4 C87 F6 106.4(3) . . ?
F4 C87 C83 114.0(2) . . ?
F5 C87 C83 112.6(2) . . ?
F6 C87 F5 103.9(3) . . ?
F6 C87 C83 113.6(2) . . ?
F1 C88 F2 109.3(4) . . ?
F1 C88 F3 103.7(5) . . ?
F1 C88 C85 115.5(4) . . ?
F2 C88 C85 111.6(2) . . ?
F3 C88 F2 104.3(3) . . ?
F3 C88 C85 111.5(3) . . ?
F2A C88 C85 119.1(10) . . ?
F2A C88 F3A 110.2(14) . . ?
F2A C88 F1A 114.4(9) . . ?
F3A C88 C85 103.7(8) . . ?
F3A C88 F1A 92.5(10) . . ?
F1A C88 C85 112.9(5) . . ?
C57 B1 C81 112.60(18) . . ?
C65 B1 C57 104.57(17) . . ?
C65 B1 C81 111.72(18) . . ?
C73 B1 C57 110.98(17) . . ?
C73 B1 C65 113.73(18) . . ?
C73 B1 C81 103.50(17) . . ?
F14A C71A C67 101.0(9) . . ?
F14A C71A F13A 110.0(16) . . ?
F14A C71A F15A 107.0(12) . . ?
F13A C71A C67 108.9(12) . . ?
F15A C71A C67 120.4(12) . . ?
F15A C71A F13A 109.1(13) . . ?
F19A C80A C77 111.9(16) . . ?
F21A C80A C77 109.9(17) . . ?
F21A C80A F19A 107.9(15) . . ?
F21A C80A F20A 108.9(15) . . ?
F20A C80A C77 116.0(13) . . ?
F20A C80A F19A 101.8(18) . . ?

_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_s18mkw13
_database_code_depnum_ccdc_archive 'CCDC 1882157'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2018-11-30 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;
_audit_creation_date             2018-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H40 N4 O6 Ru, C32 H12 B F24'
_chemical_formula_sum            'C59 H52 B F24 N4 O6 Ru'
_chemical_formula_weight         1480.92
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'yellow block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9024(1)
_cell_length_b                   18.4531(2)
_cell_length_c                   19.4882(3)
_cell_angle_alpha                112.078(1)
_cell_angle_beta                 103.002(1)
_cell_angle_gamma                96.389(1)
_cell_volume                     3138.80(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25248
_cell_measurement_temperature    149.9(3)
_cell_measurement_theta_max      73.1220
_cell_measurement_theta_min      4.3730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1494
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.094
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62311
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.581
_diffrn_reflns_theta_min         2.818
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11445
_reflns_number_total             12599
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1493
_refine_ls_number_reflns         12599
_refine_ls_number_restraints     2804
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.029
_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)+(0.0939P)²+2.9076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1523
_refine_special_details          
;
The asymmetric unit comprises one cation and one anion. An exemplary 
diffraction pattern, in which there was no evident twinning, the structural 
motif itself is riddled with disorder. While this was successfully modelled, 
it has inevitably resulted in the addition of a large number of restraints 
to the model.
In particular, both carbene ligands in the cation were seen to be a source 
in a 50:50 ratio. The carbene carbon is in both cases were common to both 
components. In addition, C26 in the THF ligand was also seen to exhibit 
disorder, which optimally refined to a 60:40 ratio. Distance similarity 
restraints and ADP restraints were added to the model for the cation, 
on merit, in the final refinement cycles.
In the BaRF anion, three of the rings were seen to be disordered and then 
80:20 ratio. The moiety based on C36 did not exhibit disorder to a level 
that could be credibly modelled, although the CF3 group based on C42 was 
treated for 70:30 disorder. C-F, F?F and C?F distances were restrained in 
disordered regions in the final least-squares cycles, in order to achieve 
a chemically sensible convergence. 
ADP restraints were added, on merit, in disordered regions of the 
model - throughout.

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F19A-C58A = F20A-C58A = F21A-C58A = F1-C43 = F2-C43 = F3-C43 = F18A-C35A =
 F17A-C35A = F16A-C35A = F12A-C50A = F11A-C50A = F10A-C50A = F6A-C42A = F4A-
 C42A = F5A-C42A = F7A-C51A = F8A-C51A = F9A-C51A = F24A-C59A = F23A-C59A =
 F22A-C59A = F15A-C34A = F14A-C34A = F13A-C34A
 1.34 with sigma of 0.005
 F20A-F19A = F20A-F21A = F19A-F21A = F24A-F23A = F23A-F22A = F24A-F22A = F5A-
 F4A = F5A-F6A = F4A-F6A = F1-F2 = F2-F3 = F1-F3 = F14A-F15A = F15A-F13A = F18A-
 F16A = F18A-F17A = F16A-F17A = F9A-F7A = F7A-F8A = F8A-F9A = F12A-F10A = F10A-
 F11A = F11A-F12A = F22-F24 = F23-F22 = F23-F24 = F14A-F13A
 2.15 with sigma of 0.005
 C30A-F15A = C30A-F14A = F13A-C30A = F23A-C56A = C56A-F22A = F22A-C56A
 2.43 with sigma of 0.01
 C34A-C31A = C34A-C29A
 2.51 with sigma of 0.005
 F24-C59 = F22-C59 = F23-C59
 1.34 with sigma of 0.005
 C24-C26 \\sim C24-C26A
 with sigma of 0.02
 C26-C27 \\sim C26A-C27
 with sigma of 0.02
 F7-C51 \\sim F7A-C51A
 with sigma of 0.02
 F8-C51 \\sim F8A-C51A
 with sigma of 0.02
 F9-C51 \\sim F9A-C51A
 with sigma of 0.02
 F10-C50 \\sim F10A-C50A
 with sigma of 0.02
 F11-C50 \\sim F11A-C50A
 with sigma of 0.02
 F12-C50 \\sim F12A-C50A
 with sigma of 0.02
 F13-C34 \\sim F13A-C34A
 with sigma of 0.02
 F14-C34 \\sim F14A-C34A
 with sigma of 0.02
 F15-C34 \\sim F15A-C34A
 with sigma of 0.02
 F16-C35 \\sim F16A-C35A
 with sigma of 0.02
 F17-C35 \\sim F17A-C35A
 with sigma of 0.02
 F18-C35 \\sim F18A-C35A
 with sigma of 0.02
 F19-C58 \\sim F19A-C58A
 with sigma of 0.02
 F20-C58 \\sim F20A-C58A
 with sigma of 0.02
 F21-C58 \\sim F21A-C58A
 with sigma of 0.02
 F22-C59 \\sim F22A-C59A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C28-C33 \\sim C28A-C33A
 with sigma of 0.02
 C28-B1 \\sim C28A-B1
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C34 \\sim C30A-C34A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C32-C35 \\sim C32A-C35A
 with sigma of 0.02
 C44-C45 \\sim C44A-C45A
 with sigma of 0.02
 C44-C49 \\sim C44A-C49A
 with sigma of 0.02
 C44-B1 \\sim C44A-B1
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 C46-C50 \\sim C46A-C50A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C48-C49 \\sim C48A-C49A
 with sigma of 0.02
 C48-C51 \\sim C48A-C51A
 with sigma of 0.02
 C52-C53 \\sim C52A-C53A
 with sigma of 0.02
 C52-C57 \\sim C52A-C57A
 with sigma of 0.02
 C52-B1 \\sim C52A-B1
 with sigma of 0.02
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 C54-C55 \\sim C54A-C55A
 with sigma of 0.02
 C54-C58 \\sim C54A-C58A
 with sigma of 0.02
 C55-C56 \\sim C55A-C56A
 with sigma of 0.02
 C56-C57 \\sim C56A-C57A
 with sigma of 0.02
 C56-C59 \\sim C56A-C59A
 with sigma of 0.02
 F7-F8 \\sim F7A-F8A
 with sigma of 0.04
 F7-F9 \\sim F7A-F9A
 with sigma of 0.04
 F7-C48 \\sim F7A-C48A
 with sigma of 0.04
 F8-F9 \\sim F8A-F9A
 with sigma of 0.04
 F8-C48 \\sim F8A-C48A
 with sigma of 0.04
 F9-C48 \\sim F9A-C48A
 with sigma of 0.04
 F10-F11 \\sim F10A-F11A
 with sigma of 0.04
 F10-F12 \\sim F10A-F12A
 with sigma of 0.04
 F10-C46 \\sim F10A-C46A
 with sigma of 0.04
 F11-F12 \\sim F11A-F12A
 with sigma of 0.04
 F11-C46 \\sim F11A-C46A
 with sigma of 0.04
 F12-C46 \\sim F12A-C46A
 with sigma of 0.04
 F13-F14 \\sim F13A-F14A
 with sigma of 0.04
 F13-F15 \\sim F13A-F15A
 with sigma of 0.04
 F13-C30 \\sim F13A-C30A
 with sigma of 0.04
 F14-F15 \\sim F14A-F15A
 with sigma of 0.04
 F14-C30 \\sim F14A-C30A
 with sigma of 0.04
 F15-C30 \\sim F15A-C30A
 with sigma of 0.04
 F16-F17 \\sim F16A-F17A
 with sigma of 0.04
 F16-F18 \\sim F16A-F18A
 with sigma of 0.04
 F16-C32 \\sim F16A-C32A
 with sigma of 0.04
 F17-F18 \\sim F17A-F18A
 with sigma of 0.04
 F17-C32 \\sim F17A-C32A
 with sigma of 0.04
 F18-C32 \\sim F18A-C32A
 with sigma of 0.04
 F19-F20 \\sim F19A-F20A
 with sigma of 0.04
 F19-F21 \\sim F19A-F21A
 with sigma of 0.04
 F19-C54 \\sim F19A-C54A
 with sigma of 0.04
 F20-F21 \\sim F20A-F21A
 with sigma of 0.04
 F20-C54 \\sim F20A-C54A
 with sigma of 0.04
 F21-C54 \\sim F21A-C54A
 with sigma of 0.04
 F22-F23 \\sim F22A-F23A
 with sigma of 0.04
 F22-F24 \\sim F22A-F24A
 with sigma of 0.04
 F22-C56 \\sim F22A-C56A
 with sigma of 0.04
 F23-F24 \\sim F23A-F24A
 with sigma of 0.04
 F23-C56 \\sim F23A-C56A
 with sigma of 0.04
 F23-C59 \\sim F23A-C59A
 with sigma of 0.04
 F24-C56 \\sim F24A-C56A
 with sigma of 0.04
 F24-C59 \\sim F24A-C59A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C28-C32 \\sim C28A-C32A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C29-C33 \\sim C29A-C33A
 with sigma of 0.04
 C29-C34 \\sim C29A-C34A
 with sigma of 0.04
 C29-B1 \\sim C29A-B1
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C31-C34 \\sim C31A-C34A
 with sigma of 0.04
 C31-C35 \\sim C31A-C35A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C33-B1 \\sim C33A-B1
 with sigma of 0.04
 C44-C46 \\sim C44A-C46A
 with sigma of 0.04
 C44-C48 \\sim C44A-C48A
 with sigma of 0.04
 C45-C47 \\sim C45A-C47A
 with sigma of 0.04
 C45-C49 \\sim C45A-C49A
 with sigma of 0.04
 C45-C50 \\sim C45A-C50A
 with sigma of 0.04
 C45-B1 \\sim C45A-B1
 with sigma of 0.04
 C46-C48 \\sim C46A-C48A
 with sigma of 0.04
 C47-C49 \\sim C47A-C49A
 with sigma of 0.04
 C47-C50 \\sim C47A-C50A
 with sigma of 0.04
 C47-C51 \\sim C47A-C51A
 with sigma of 0.04
 C49-C51 \\sim C49A-C51A
 with sigma of 0.04
 C49-B1 \\sim C49A-B1
 with sigma of 0.04
 C52-C54 \\sim C52A-C54A
 with sigma of 0.04
 C52-C56 \\sim C52A-C56A
 with sigma of 0.04
 C53-C55 \\sim C53A-C55A
 with sigma of 0.04
 C53-C57 \\sim C53A-C57A
 with sigma of 0.04
 C53-C58 \\sim C53A-C58A
 with sigma of 0.04
 C53-B1 \\sim C53A-B1
 with sigma of 0.04
 C54-C56 \\sim C54A-C56A
 with sigma of 0.04
 C55-C57 \\sim C55A-C57A
 with sigma of 0.04
 C55-C58 \\sim C55A-C58A
 with sigma of 0.04
 C55-C59 \\sim C55A-C59A
 with sigma of 0.04
 C57-C59 \\sim C57A-C59A
 with sigma of 0.04
 C57-B1 \\sim C57A-B1
 with sigma of 0.04
 F13A-F14A \\sim F14A-F15A \\sim F15A-F13A
 with sigma of 0.02
 F13-F14 \\sim F14-F15 \\sim F15-F13
 with sigma of 0.02
 F4-C42 \\sim F4A-C42A
 with sigma of 0.02
 F5-C42 \\sim F5A-C42A
 with sigma of 0.02
 F6-C42 \\sim F6A-C42A
 with sigma of 0.02
 C38-C42 \\sim C38-C42A
 with sigma of 0.02
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 F4-C38 \\sim F4A-C38
 with sigma of 0.04
 F5-F6 \\sim F5A-F6A
 with sigma of 0.04
 F5-C38 \\sim F5A-C38
 with sigma of 0.04
 F6-C38 \\sim F6A-C38
 with sigma of 0.04
 O1-C2 \\sim O1A-C2A
 with sigma of 0.02
 O1-C4 \\sim O1A-C4A
 with sigma of 0.02
 O2-C3 \\sim O2A-C3A
 with sigma of 0.02
 O2-C5 \\sim O2A-C5A
 with sigma of 0.02
 N1-C1 \\sim N1A-C1
 with sigma of 0.02
 N1-C2 \\sim N1A-C2A
 with sigma of 0.02
 N1-C6 \\sim N1A-C6A
 with sigma of 0.02
 N2-C1 \\sim N2A-C1
 with sigma of 0.02
 N2-C3 \\sim N2A-C3A
 with sigma of 0.02
 N2-C7 \\sim N2A-C7A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C4-C6 \\sim C4A-C6A
 with sigma of 0.02
 C5-C7 \\sim C5A-C7A
 with sigma of 0.02
 C6-C8 \\sim C6A-C8A
 with sigma of 0.02
 C6-C9 \\sim C6A-C9A
 with sigma of 0.02
 C7-C10 \\sim C7A-C10A
 with sigma of 0.02
 C7-C11 \\sim C7A-C11A
 with sigma of 0.02
 O1-N1 \\sim O1A-N1A
 with sigma of 0.04
 O1-C3 \\sim O1A-C3A
 with sigma of 0.04
 O1-C6 \\sim O1A-C6A
 with sigma of 0.04
 O2-N2 \\sim O2A-N2A
 with sigma of 0.04
 O2-C2 \\sim O2A-C2A
 with sigma of 0.04
 O2-C7 \\sim O2A-C7A
 with sigma of 0.04
 N1-C3 \\sim N1A-C3A
 with sigma of 0.04
 N1-C4 \\sim N1A-C4A
 with sigma of 0.04
 N1-C8 \\sim N1A-C8A
 with sigma of 0.04
 N1-C9 \\sim N1A-C9A
 with sigma of 0.04
 N2-C2 \\sim N2A-C2A
 with sigma of 0.04
 N2-C5 \\sim N2A-C5A
 with sigma of 0.04
 N2-C10 \\sim N2A-C10A
 with sigma of 0.04
 N2-C11 \\sim N2A-C11A
 with sigma of 0.04
 C1-C2 \\sim C1-C2A
 with sigma of 0.04
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C1-C6 \\sim C1-C6A
 with sigma of 0.04
 C1-C7 \\sim C1-C7A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C4-C8 \\sim C4A-C8A
 with sigma of 0.04
 C4-C9 \\sim C4A-C9A
 with sigma of 0.04
 C5-C10 \\sim C5A-C10A
 with sigma of 0.04
 C5-C11 \\sim C5A-C11A
 with sigma of 0.04
 C8-C9 \\sim C8A-C9A
 with sigma of 0.04
 C10-C11 \\sim C10A-C11A
 with sigma of 0.04
 O3-C13 \\sim O3A-C13A
 with sigma of 0.02
 O3-C15 \\sim O3A-C15A
 with sigma of 0.02
 O4-C14 \\sim O4-C14A
 with sigma of 0.02
 O4-C16 \\sim O4-C16A
 with sigma of 0.02
 N3-C13 \\sim N3-C13A
 with sigma of 0.02
 N3-C17 \\sim N3-C17A
 with sigma of 0.02
 N4-C14 \\sim N4A-C14A
 with sigma of 0.02
 N4-C18 \\sim N4A-C18A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C16-C18 \\sim C16A-C18A
 with sigma of 0.02
 C17-C19 \\sim C17A-C19A
 with sigma of 0.02
 C17-C20 \\sim C17A-C20A
 with sigma of 0.02
 C17-C15 \\sim C17A-C15A
 with sigma of 0.02
 C18-C21 \\sim C18A-C21A
 with sigma of 0.02
 C18-C22 \\sim C18A-C22A
 with sigma of 0.02
 Ru1-N4 \\sim Ru1-N4A
 with sigma of 0.04
 O3-N3 \\sim O3A-N3
 with sigma of 0.04
 O3-C14 \\sim O3A-C14A
 with sigma of 0.04
 O3-C17 \\sim O3A-C17A
 with sigma of 0.04
 O4-N4 \\sim O4-N4A
 with sigma of 0.04
 O4-C13 \\sim O4-C13A
 with sigma of 0.04
 O4-C18 \\sim O4-C18A
 with sigma of 0.04
 N3-N4 \\sim N3-N4A
 with sigma of 0.04
 N3-C14 \\sim N3-C14A
 with sigma of 0.04
 N3-C19 \\sim N3-C19A
 with sigma of 0.04
 N3-C20 \\sim N3-C20A
 with sigma of 0.04
 N3-C15 \\sim N3-C15A
 with sigma of 0.04
 N4-C13 \\sim N4A-C13A
 with sigma of 0.04
 N4-C16 \\sim N4A-C16A
 with sigma of 0.04
 N4-C21 \\sim N4A-C21A
 with sigma of 0.04
 N4-C22 \\sim N4A-C22A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 C14-C18 \\sim C14A-C18A
 with sigma of 0.04
 C16-C21 \\sim C16A-C21A
 with sigma of 0.04
 C16-C22 \\sim C16A-C22A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.04
 C19-C15 \\sim C19A-C15A
 with sigma of 0.04
 C20-C15 \\sim C20A-C15A
 with sigma of 0.04
 C21-C22 \\sim C21A-C22A
 with sigma of 0.04
 O4-C14 \\sim O4A-C14
 with sigma of 0.02
 O4-C16 \\sim O4A-C16
 with sigma of 0.02
 O4-C14A \\sim O4A-C14A
 with sigma of 0.02
 O4-C16A \\sim O4A-C16A
 with sigma of 0.02
 N3-C12 \\sim N3A-C12
 with sigma of 0.02
 N3-C13 \\sim N3A-C13
 with sigma of 0.02
 N3-C17 \\sim N3A-C17
 with sigma of 0.02
 N3-C17A \\sim N3A-C17A
 with sigma of 0.02
 N3-C13A \\sim N3A-C13A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F19A \\sim F20A \\sim F21A \\sim C58A: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.01
F10A \\sim F11A \\sim F12A \\sim C50A: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
F22A \\sim F23A \\sim F24A \\sim C59A: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.005
F13A \\sim F14A \\sim F15A \\sim C34A: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.005
F22 \\sim F23 \\sim F24 \\sim C59: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01
Uanis(C42A) = Uanis(C42)
Uanis(F13A) = Uanis(F22) = Uanis(F14A)
Uanis(C34A) = Uanis(C59)
4. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) O4(0.5) O1A(0.5) O2A(0.5) O3A(0.5)
 O4A(0.5) N1(0.5) N2(0.5) N3(0.5) N4(0.5) N1A(0.5) N2A(0.5) N3A(0.5) N4A(0.5)
 H24A(0.6) H24B(0.6) H24C(0.4) H24D(0.4) H27A(0.6) H27B(0.6) H27C(0.4)
 H27D(0.4) C2(0.5) C3(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 C6(0.5) C7(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5)
 H9C(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C11(0.5) H11A(0.5) H11B(0.5)
 H11C(0.5) C13(0.5) C14(0.5) C15(0.5) H15A(0.5) H15B(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) C17(0.5) C18(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C20(0.5)
 H20A(0.5) H20B(0.5) H20C(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C22(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) C2A(0.5) C3A(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5)
 C5A(0.5) H5AA(0.5) H5AB(0.5) C6A(0.5) C7A(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5)
 H8AC(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) H9AC(0.5) C10A(0.5) H10D(0.5) H10E(0.5)
 H10F(0.5) C11A(0.5) H11D(0.5) H11E(0.5) H11F(0.5) C13A(0.5) C14A(0.5)
 C15A(0.5) H15C(0.5) H15D(0.5) C16A(0.5) H16C(0.5) H16D(0.5) C17A(0.5)
 C18A(0.5) C19A(0.5) H19D(0.5) H19E(0.5) H19F(0.5) C20A(0.5) H20D(0.5)
 H20E(0.5) H20F(0.5) C21A(0.5) H21D(0.5) H21E(0.5) H21F(0.5) C22A(0.5)
 H22D(0.5) H22E(0.5) H22F(0.5) C26A(0.4) H26A(0.4) H26B(0.4) C26(0.6) H26C(0.6)
 H26D(0.6) F4(0.7) F5(0.7) F6(0.7) F7(0.8) F8(0.8) F9(0.8) F10(0.8) F11(0.8)
 F12(0.8) F13(0.8) F14(0.8) F15(0.8) F16(0.8) F17(0.8) F18(0.8) F19(0.8)
 F20(0.8) F21(0.8) F22(0.8) F23(0.8) F24(0.8) F4A(0.3) F5A(0.3) F6A(0.3)
 F7A(0.2) F8A(0.2) F9A(0.2) F10A(0.2) F11A(0.2) F12A(0.2) F13A(0.2) F14A(0.2)
 F15A(0.2) F16A(0.2) F17A(0.2) F18A(0.2) F19A(0.2) F20A(0.2) F21A(0.2)
 F22A(0.2) F23A(0.2) F24A(0.2) C28(0.8) C29(0.8) H29(0.8) C30(0.8) C31(0.8)
 H31(0.8) C32(0.8) C33(0.8) H33(0.8) C34(0.8) C35(0.8) C42(0.7) C44(0.8)
 C45(0.8) H45(0.8) C46(0.8) C47(0.8) H47(0.8) C48(0.8) C49(0.8) H49(0.8)
 C50(0.8) C51(0.8) C52(0.8) C53(0.8) H53(0.8) C54(0.8) C55(0.8) H55(0.8)
 C56(0.8) C57(0.8) H57(0.8) C58(0.8) C59(0.8) C28A(0.2) C29A(0.2) H29A(0.2)
 C30A(0.2) C31A(0.2) H31A(0.2) C32A(0.2) C33A(0.2) H33A(0.2) C34A(0.2)
 C35A(0.2) C42A(0.3) C44A(0.2) C49A(0.2) H49A(0.2) C48A(0.2) C47A(0.2)
 H47A(0.2) C46A(0.2) C45A(0.2) H45A(0.2) C50A(0.2) C51A(0.2) C52A(0.2)
 C53A(0.2) H53A(0.2) C54A(0.2) C55A(0.2) H55A(0.2) C56A(0.2) C57A(0.2)
 H57A(0.2) C58A(0.2) C59A(0.2)
 Fixed U11: C26A(0.097738)
 Fixed U12: C26A(-0.004118)
 Fixed U13: C26A(0.008907)
 Fixed U22: C26A(0.06133)
 Fixed U23: C26A(-0.009329)
 Fixed U33: C26A(0.04063)
5.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C24(H24C,H24D), C25(H25A,H25B), C27(H27A,H27B), C27(H27C,
 H27D), C4(H4A,H4B), C5(H5A,H5B), C15(H15A,H15B), C16(H16A,H16B), C4A(H4AA,
 H4AB), C5A(H5AA,H5AB), C15A(H15C,H15D), C16A(H16C,H16D), C26A(H26A,H26B),
 C26(H26C,H26D)
5.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C39(H39), C41(H41), C29(H29), C31(H31), C33(H33), C45(H45),
 C47(H47), C49(H49), C53(H53), C55(H55), C57(H57), C29A(H29A), C31A(H31A),
 C33A(H33A), C49A(H49A), C47A(H47A), C45A(H45A), C53A(H53A), C55A(H55A),
 C57A(H57A)
5.c Fitted hexagon refined as free rotating group:
 C28A(C29A,C30A,C31A,C32A,C33A), C44A(C49A,C48A,C47A,C46A,C45A)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F),
 C11A(H11D,H11E,H11F), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C21A(H21D,
 H21E,H21F), C22A(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.41890(2) 0.37832(2) 0.29034(2) 0.03952(9) Uani 1 1 d D U . . .
O5 O 0.3506(4) 0.4451(2) 0.43879(17) 0.0783(9) Uani 1 1 d . U . . .
O6 O 0.4592(3) 0.32560(15) 0.17735(14) 0.0512(5) Uani 1 1 d . U . . .
O1 O -0.1407(12) 0.2989(10) 0.1289(7) 0.074(3) Uani 0.5 1 d D U P A 1
O2 O -0.0789(16) 0.1529(8) 0.1876(8) 0.069(3) Uani 0.5 1 d D U P A 1
O3 O 0.9077(15) 0.6085(9) 0.4111(16) 0.076(5) Uani 0.5 1 d D U P B 1
O4 O 0.9749(13) 0.4377(5) 0.4315(11) 0.081(5) Uani 0.5 1 d D U P B 1
O1A O -0.1422(14) 0.2991(11) 0.1533(10) 0.104(5) Uani 0.5 1 d D U P C 2
O2A O -0.0469(14) 0.1539(8) 0.2138(9) 0.085(5) Uani 0.5 1 d D U P C 2
O3A O 0.9022(14) 0.6149(8) 0.4283(15) 0.070(5) Uani 0.5 1 d D U P D 2
O4A O 0.9851(12) 0.4361(6) 0.4162(12) 0.087(5) Uani 0.5 1 d D U P D 2
N1 N 0.1008(12) 0.3310(10) 0.1936(13) 0.044(3) Uani 0.5 1 d D U P A 1
N2 N 0.1337(14) 0.2441(9) 0.2350(12) 0.046(3) Uani 0.5 1 d D U P A 1
N3 N 0.6968(10) 0.5167(6) 0.3561(19) 0.047(5) Uani 0.5 1 d D U P B 1
N4 N 0.7374(14) 0.4130(8) 0.3695(11) 0.046(4) Uani 0.5 1 d D U P B 1
N1A N 0.0946(14) 0.3338(11) 0.2050(14) 0.055(5) Uani 0.5 1 d D U P C 2
N2A N 0.1562(15) 0.2444(8) 0.2445(12) 0.056(4) Uani 0.5 1 d D U P C 2
N3A N 0.6944(10) 0.5188(6) 0.3648(18) 0.046(4) Uani 0.5 1 d D U P D 2
N4A N 0.7498(13) 0.4090(8) 0.3560(11) 0.043(3) Uani 0.5 1 d D U P D 2
C1 C 0.2087(4) 0.31319(19) 0.23883(19) 0.0462(7) Uani 1 1 d D U . . .
C12 C 0.6310(3) 0.44161(19) 0.34025(18) 0.0431(7) Uani 1 1 d D U . . .
C23 C 0.3799(4) 0.4191(2) 0.3812(2) 0.0545(8) Uani 1 1 d . U . . .
C24 C 0.3824(6) 0.2517(3) 0.1132(3) 0.0828(15) Uani 1 1 d D U . . .
H24A H 0.2838 0.2409 0.1124 0.099 Uiso 0.6 1 calc R . P E 1
H24B H 0.4238 0.2075 0.1166 0.099 Uiso 0.6 1 calc R . P E 1
H24C H 0.2879 0.2558 0.0897 0.099 Uiso 0.4 1 calc R . P F 2
H24D H 0.3751 0.2078 0.1289 0.099 Uiso 0.4 1 calc R . P F 2
C25 C 0.5571(5) 0.3675(3) 0.1530(3) 0.0759(13) Uani 1 1 d . U . . .
H25A H 0.6544 0.3720 0.1806 0.091 Uiso 1 1 calc R . . . .
H25B H 0.5411 0.4209 0.1623 0.091 Uiso 1 1 calc R . . . .
C27 C 0.5283(6) 0.3180(4) 0.0681(3) 0.096(2) Uani 1 1 d D U . . .
H27A H 0.5265 0.3525 0.0408 0.116 Uiso 0.6 1 calc R . P G 1
H27B H 0.6029 0.2889 0.0592 0.116 Uiso 0.6 1 calc R . P G 1
H27C H 0.4590 0.3361 0.0381 0.116 Uiso 0.4 1 calc R . P H 2
H27D H 0.6148 0.3215 0.0529 0.116 Uiso 0.4 1 calc R . P H 2
C2 C -0.0304(14) 0.2790(10) 0.1689(10) 0.054(3) Uani 0.5 1 d D U P A 1
C3 C -0.0074(15) 0.2235(9) 0.1934(12) 0.055(4) Uani 0.5 1 d D U P A 1
C4 C -0.0699(19) 0.3687(11) 0.1198(12) 0.094(5) Uani 0.5 1 d D U P A 1
H4A H -0.1277 0.4086 0.1263 0.113 Uiso 0.5 1 calc R . P A 1
H4B H -0.0574 0.3519 0.0685 0.113 Uiso 0.5 1 calc R . P A 1
C5 C 0.0127(17) 0.1388(9) 0.2471(10) 0.083(5) Uani 0.5 1 d D U P A 1
H5A H 0.0072 0.0818 0.2309 0.099 Uiso 0.5 1 calc R . P A 1
H5B H -0.0167 0.1587 0.2938 0.099 Uiso 0.5 1 calc R . P A 1
C6 C 0.0752(16) 0.4045(9) 0.1815(10) 0.069(6) Uani 0.5 1 d D U P A 1
C7 C 0.1665(15) 0.1821(7) 0.2633(8) 0.055(4) Uani 0.5 1 d D U P A 1
C8 C 0.184(2) 0.4339(16) 0.1503(14) 0.092(8) Uani 0.5 1 d D U P A 1
H8A H 0.2684 0.4648 0.1919 0.138 Uiso 0.5 1 calc GR . P A 1
H8B H 0.1471 0.4669 0.1257 0.138 Uiso 0.5 1 calc GR . P A 1
H8C H 0.2066 0.3890 0.1132 0.138 Uiso 0.5 1 calc GR . P A 1
C9 C 0.070(3) 0.4686(15) 0.2607(12) 0.094(7) Uani 0.5 1 d D U P A 1
H9A H 0.0007 0.4460 0.2788 0.141 Uiso 0.5 1 calc GR . P A 1
H9B H 0.0436 0.5145 0.2536 0.141 Uiso 0.5 1 calc GR . P A 1
H9C H 0.1613 0.4846 0.2980 0.141 Uiso 0.5 1 calc GR . P A 1
C10 C 0.2517(14) 0.1310(7) 0.2134(8) 0.066(3) Uani 0.5 1 d D U P A 1
H10A H 0.1941 0.1044 0.1605 0.099 Uiso 0.5 1 calc GR . P A 1
H10B H 0.2780 0.0917 0.2321 0.099 Uiso 0.5 1 calc GR . P A 1
H10C H 0.3357 0.1651 0.2167 0.099 Uiso 0.5 1 calc GR . P A 1
C11 C 0.241(2) 0.2202(13) 0.3474(9) 0.078(6) Uani 0.5 1 d D U P A 1
H11A H 0.3355 0.2471 0.3560 0.117 Uiso 0.5 1 calc GR . P A 1
H11B H 0.2437 0.1799 0.3674 0.117 Uiso 0.5 1 calc GR . P A 1
H11C H 0.1903 0.2584 0.3734 0.117 Uiso 0.5 1 calc GR . P A 1
C13 C 0.8421(12) 0.5317(10) 0.390(2) 0.061(7) Uani 0.5 1 d D U P B 1
C14 C 0.8673(14) 0.4638(10) 0.395(2) 0.063(7) Uani 0.5 1 d D U P B 1
C15 C 0.8089(10) 0.6405(6) 0.3741(7) 0.072(2) Uani 0.5 1 d D U P B 1
H15A H 0.8255 0.6363 0.3257 0.086 Uiso 0.5 1 calc R . P B 1
H15B H 0.8189 0.6967 0.4065 0.086 Uiso 0.5 1 calc R . P B 1
C16 C 0.9166(18) 0.3518(6) 0.3940(19) 0.098(7) Uani 0.5 1 d D U P B 1
H16A H 0.9580 0.3261 0.4264 0.118 Uiso 0.5 1 calc R . P B 1
H16B H 0.9367 0.3286 0.3448 0.118 Uiso 0.5 1 calc R . P B 1
C17 C 0.6560(12) 0.5930(6) 0.3584(10) 0.057(5) Uani 0.5 1 d D U P B 1
C18 C 0.7552(19) 0.3400(7) 0.3818(12) 0.067(4) Uani 0.5 1 d D U P B 1
C19 C 0.5640(15) 0.5834(9) 0.2812(8) 0.063(3) Uani 0.5 1 d D U P B 1
H19A H 0.6090 0.5597 0.2420 0.094 Uiso 0.5 1 calc GR . P B 1
H19B H 0.5510 0.6350 0.2835 0.094 Uiso 0.5 1 calc GR . P B 1
H19C H 0.4734 0.5495 0.2691 0.094 Uiso 0.5 1 calc GR . P B 1
C20 C 0.5892(13) 0.6258(8) 0.4232(7) 0.061(3) Uani 0.5 1 d D U P B 1
H20A H 0.5040 0.5884 0.4133 0.092 Uiso 0.5 1 calc GR . P B 1
H20B H 0.5665 0.6760 0.4262 0.092 Uiso 0.5 1 calc GR . P B 1
H20C H 0.6547 0.6339 0.4713 0.092 Uiso 0.5 1 calc GR . P B 1
C21 C 0.667(2) 0.2664(9) 0.3110(12) 0.093(6) Uani 0.5 1 d D U P B 1
H21A H 0.5703 0.2713 0.2988 0.140 Uiso 0.5 1 calc GR . P B 1
H21B H 0.6730 0.2197 0.3211 0.140 Uiso 0.5 1 calc GR . P B 1
H21C H 0.7034 0.2617 0.2680 0.140 Uiso 0.5 1 calc GR . P B 1
C22 C 0.711(4) 0.347(2) 0.4539(16) 0.092(8) Uani 0.5 1 d D U P B 1
H22A H 0.7799 0.3874 0.4990 0.138 Uiso 0.5 1 calc GR . P B 1
H22B H 0.7047 0.2964 0.4580 0.138 Uiso 0.5 1 calc GR . P B 1
H22C H 0.6199 0.3611 0.4500 0.138 Uiso 0.5 1 calc GR . P B 1
C2A C -0.0277(15) 0.2767(11) 0.1865(12) 0.070(5) Uani 0.5 1 d D U P C 2
C3A C 0.0110(17) 0.2230(11) 0.2111(15) 0.067(5) Uani 0.5 1 d D U P C 2
C4A C -0.0823(13) 0.3475(10) 0.1155(9) 0.078(5) Uani 0.5 1 d D U P C 2
H4AA H -0.1428 0.3831 0.1070 0.093 Uiso 0.5 1 calc R . P C 2
H4AB H -0.0703 0.3132 0.0665 0.093 Uiso 0.5 1 calc R . P C 2
C5A C 0.0677(17) 0.1235(9) 0.2419(11) 0.094(5) Uani 0.5 1 d D U P C 2
H5AA H 0.0717 0.0742 0.2011 0.113 Uiso 0.5 1 calc R . P C 2
H5AB H 0.0529 0.1115 0.2844 0.113 Uiso 0.5 1 calc R . P C 2
C6A C 0.0629(14) 0.3954(8) 0.1756(8) 0.057(5) Uani 0.5 1 d D U P C 2
C7A C 0.2085(16) 0.1844(8) 0.2697(9) 0.058(4) Uani 0.5 1 d D U P C 2
C8A C 0.1641(15) 0.4169(12) 0.1358(10) 0.055(3) Uani 0.5 1 d D U P C 2
H8AA H 0.2565 0.4416 0.1724 0.083 Uiso 0.5 1 calc GR . P C 2
H8AB H 0.1310 0.4536 0.1152 0.083 Uiso 0.5 1 calc GR . P C 2
H8AC H 0.1696 0.3693 0.0945 0.083 Uiso 0.5 1 calc GR . P C 2
C9A C 0.049(3) 0.4707(11) 0.2447(10) 0.068(5) Uani 0.5 1 d D U P C 2
H9AA H -0.0297 0.4564 0.2613 0.102 Uiso 0.5 1 calc GR . P C 2
H9AB H 0.0351 0.5127 0.2280 0.102 Uiso 0.5 1 calc GR . P C 2
H9AC H 0.1349 0.4888 0.2869 0.102 Uiso 0.5 1 calc GR . P C 2
C10A C 0.3146(19) 0.1464(9) 0.2273(12) 0.102(6) Uani 0.5 1 d D U P C 2
H10D H 0.2721 0.1258 0.1724 0.153 Uiso 0.5 1 calc GR . P C 2
H10E H 0.3382 0.1036 0.2409 0.153 Uiso 0.5 1 calc GR . P C 2
H10F H 0.3992 0.1863 0.2422 0.153 Uiso 0.5 1 calc GR . P C 2
C11A C 0.272(3) 0.2177(11) 0.3544(7) 0.072(5) Uani 0.5 1 d D U P C 2
H11D H 0.3659 0.2489 0.3681 0.108 Uiso 0.5 1 calc GR . P C 2
H11E H 0.2768 0.1747 0.3706 0.108 Uiso 0.5 1 calc GR . P C 2
H11F H 0.2145 0.2511 0.3796 0.108 Uiso 0.5 1 calc GR . P C 2
C13A C 0.8388(12) 0.5369(9) 0.401(2) 0.053(5) Uani 0.5 1 d D U P D 2
C14A C 0.8720(14) 0.4680(10) 0.398(2) 0.062(7) Uani 0.5 1 d D U P D 2
C15A C 0.7925(11) 0.6550(6) 0.4217(8) 0.085(3) Uani 0.5 1 d D U P D 2
H15C H 0.8159 0.6939 0.4015 0.102 Uiso 0.5 1 calc R . P D 2
H15D H 0.7805 0.6835 0.4723 0.102 Uiso 0.5 1 calc R . P D 2
C16A C 0.9351(19) 0.3506(7) 0.387(2) 0.100(6) Uani 0.5 1 d D U P D 2
H16C H 0.9755 0.3309 0.4246 0.120 Uiso 0.5 1 calc R . P D 2
H16D H 0.9607 0.3232 0.3397 0.120 Uiso 0.5 1 calc R . P D 2
C17A C 0.6502(13) 0.5939(6) 0.3661(9) 0.059(5) Uani 0.5 1 d D U P D 2
C18A C 0.772(2) 0.3371(9) 0.3698(12) 0.078(5) Uani 0.5 1 d D U P D 2
C19A C 0.615(2) 0.5927(13) 0.2859(10) 0.105(8) Uani 0.5 1 d D U P D 2
H19D H 0.5618 0.5405 0.2488 0.158 Uiso 0.5 1 calc GR . P D 2
H19E H 0.7017 0.6048 0.2740 0.158 Uiso 0.5 1 calc GR . P D 2
H19F H 0.5603 0.6320 0.2841 0.158 Uiso 0.5 1 calc GR . P D 2
C20A C 0.5321(14) 0.6109(8) 0.4035(9) 0.073(4) Uani 0.5 1 d D U P D 2
H20D H 0.5181 0.6637 0.4111 0.110 Uiso 0.5 1 calc GR . P D 2
H20E H 0.5573 0.6075 0.4526 0.110 Uiso 0.5 1 calc GR . P D 2
H20F H 0.4461 0.5722 0.3706 0.110 Uiso 0.5 1 calc GR . P D 2
C21A C 0.703(2) 0.2602(10) 0.2992(12) 0.099(8) Uani 0.5 1 d D U P D 2
H21D H 0.6020 0.2503 0.2902 0.149 Uiso 0.5 1 calc GR . P D 2
H21E H 0.7385 0.2167 0.3071 0.149 Uiso 0.5 1 calc GR . P D 2
H21F H 0.7249 0.2645 0.2551 0.149 Uiso 0.5 1 calc GR . P D 2
C22A C 0.727(3) 0.3433(18) 0.4419(14) 0.081(6) Uani 0.5 1 d D U P D 2
H22D H 0.7772 0.3933 0.4844 0.121 Uiso 0.5 1 calc GR . P D 2
H22E H 0.7497 0.2999 0.4549 0.121 Uiso 0.5 1 calc GR . P D 2
H22F H 0.6268 0.3406 0.4317 0.121 Uiso 0.5 1 calc GR . P D 2
C26A C 0.4761(14) 0.2404(6) 0.0565(6) 0.067 Uani 0.4 1 d D U P I 2
H26A H 0.5526 0.2149 0.0695 0.080 Uiso 0.4 1 calc R . P I 2
H26B H 0.4196 0.2086 0.0033 0.080 Uiso 0.4 1 calc R . P I 2
C26 C 0.3940(8) 0.2627(5) 0.0396(4) 0.0658(17) Uani 0.6 1 d D U P I 1
H26C H 0.3944 0.2125 -0.0013 0.079 Uiso 0.6 1 calc R . P I 1
H26D H 0.3172 0.2850 0.0207 0.079 Uiso 0.6 1 calc R . P I 1
F1 F 0.7562(4) 1.15978(19) 0.4502(3) 0.1454(18) Uani 1 1 d D U . . .
F2 F 0.9422(5) 1.16160(14) 0.41286(16) 0.1185(15) Uani 1 1 d D U . . .
F3 F 0.9571(4) 1.17384(14) 0.52769(13) 0.1093(13) Uani 1 1 d D U . . .
F4 F 0.7866(9) 0.9131(5) 0.5579(4) 0.098(3) Uani 0.7 1 d D U P J 1
F5 F 0.5824(6) 0.9195(3) 0.5018(3) 0.0836(14) Uani 0.7 1 d D U P J 1
F6 F 0.6635(8) 0.8156(2) 0.4550(3) 0.101(2) Uani 0.7 1 d D U P J 1
F7 F 0.6133(6) 1.0775(3) 0.1911(2) 0.0707(13) Uani 0.8 1 d D U P K 1
F8 F 0.4794(4) 0.9814(3) 0.0877(3) 0.0914(12) Uani 0.8 1 d D U P K 1
F9 F 0.6247(5) 1.0712(2) 0.0811(2) 0.0914(12) Uani 0.8 1 d D U P K 1
F10 F 0.9323(6) 0.9086(3) -0.0443(2) 0.0992(13) Uani 0.8 1 d D U P K 1
F11 F 0.9872(7) 0.8169(3) -0.0104(4) 0.0930(17) Uani 0.8 1 d D U P K 1
F12 F 1.1157(4) 0.9363(3) 0.0495(2) 0.0967(13) Uani 0.8 1 d D U P K 1
F13 F 0.2913(7) 0.6739(5) 0.0623(3) 0.136(3) Uani 0.8 1 d D U P L 1
F14 F 0.3223(4) 0.7453(3) 0.1813(3) 0.1166(19) Uani 0.8 1 d D U P L 1
F15 F 0.2977(5) 0.6208(3) 0.1396(4) 0.1287(18) Uani 0.8 1 d D U P L 1
F16 F 0.8919(6) 0.5638(3) 0.1040(4) 0.193(4) Uani 0.8 1 d D U P L 1
F17 F 0.7435(10) 0.5441(4) 0.0028(4) 0.143(3) Uani 0.8 1 d D U P L 1
F18 F 0.6866(8) 0.4930(3) 0.0719(4) 0.118(2) Uani 0.8 1 d D U P L 1
F19 F 1.1278(6) 0.6875(4) 0.3675(4) 0.0850(17) Uani 0.8 1 d D U P L 1
F20 F 1.2742(9) 0.6702(3) 0.3031(4) 0.124(2) Uani 0.8 1 d D U P L 1
F21 F 1.3398(4) 0.7522(3) 0.4220(2) 0.0910(11) Uani 0.8 1 d D U P L 1
F22 F 1.3799(4) 1.0389(2) 0.3304(3) 0.0826(10) Uani 0.8 1 d D U P L 1
F23 F 1.4025(7) 0.9458(4) 0.2323(3) 0.182(3) Uani 0.8 1 d D U P L 1
F24 F 1.5232(4) 0.9642(4) 0.3452(5) 0.192(3) Uani 0.8 1 d D U P L 1
F4A F 0.8030(12) 0.9294(7) 0.5696(6) 0.046(3) Uani 0.3 1 d D U P M 2
F5A F 0.6081(9) 0.8689(9) 0.4790(6) 0.097(4) Uani 0.3 1 d D U P M 2
F6A F 0.7884(16) 0.8142(5) 0.4807(6) 0.111(5) Uani 0.3 1 d D U P M 2
F7A F 1.2768(14) 0.7568(6) 0.3558(8) 0.064(4) Uani 0.2 1 d D U P L 2
F8A F 1.2588(14) 0.6326(8) 0.2855(9) 0.076(5) Uani 0.2 1 d D U P L 2
F9A F 1.149(2) 0.6662(11) 0.3725(10) 0.085(7) Uani 0.2 1 d D U P L 2
F10A F 0.751(2) 0.5033(14) 0.0914(12) 0.099(6) Uani 0.2 1 d D U P L 2
F11A F 0.9085(15) 0.5173(10) 0.0350(9) 0.127(6) Uani 0.2 1 d D U P L 2
F12A F 0.7162(15) 0.5589(11) 0.0114(10) 0.078(5) Uani 0.2 1 d D U P L 2
F13A F 1.4917(11) 0.9394(7) 0.2707(7) 0.0826(10) Uani 0.2 1 d D U P L 2
F14A F 1.3928(10) 0.9436(8) 0.3580(6) 0.0826(10) Uani 0.2 1 d D U P L 2
F15A F 1.4278(11) 1.0460(5) 0.3323(8) 0.090(3) Uani 0.2 1 d D U P L 2
F16A F 1.008(2) 0.7804(9) -0.0170(12) 0.114(9) Uani 0.2 1 d D U P L 2
F17A F 1.1851(12) 0.8727(11) 0.0052(7) 0.115(7) Uani 0.2 1 d D U P L 2
F18A F 0.9768(19) 0.8978(14) -0.0035(11) 0.107(8) Uani 0.2 1 d D U P L 2
F19A F 0.584(2) 1.0624(16) 0.1835(9) 0.098(7) Uani 0.2 1 d D U P L 2
F20A F 0.6206(14) 1.0062(12) 0.0728(11) 0.103(4) Uani 0.2 1 d D U P L 2
F21A F 0.4075(13) 0.9970(11) 0.0815(10) 0.094(4) Uani 0.2 1 d D U P L 2
F22A F 0.3333(14) 0.6996(9) 0.1718(9) 0.105(5) Uani 0.2 1 d D U P L 2
F23A F 0.2841(17) 0.6656(8) 0.0497(8) 0.099(5) Uani 0.2 1 d D U P L 2
F24A F 0.2015(11) 0.7608(8) 0.1194(8) 0.111(5) Uani 0.2 1 d D U P L 2
C36 C 0.8356(3) 0.91432(17) 0.32680(17) 0.0386(6) Uani 1 1 d . U . . .
C37 C 0.7845(4) 0.88172(18) 0.37247(18) 0.0478(8) Uani 1 1 d . U . . .
H37 H 0.7593 0.8263 0.3546 0.057 Uiso 1 1 calc R . . . .
C38 C 0.7701(5) 0.9294(2) 0.4436(2) 0.0608(10) Uani 1 1 d D U . . .
C39 C 0.8036(6) 1.0120(2) 0.4718(2) 0.0656(12) Uani 1 1 d . U . . .
H39 H 0.7937 1.0441 0.5195 0.079 Uiso 1 1 calc R . . . .
C40 C 0.8521(4) 1.04528(19) 0.42684(19) 0.0510(8) Uani 1 1 d . U . . .
C41 C 0.8689(3) 0.99783(17) 0.35675(17) 0.0396(6) Uani 1 1 d . U . . .
H41 H 0.9036 1.0223 0.3284 0.048 Uiso 1 1 calc R . . . .
C43 C 0.8780(5) 1.1344(2) 0.45429(18) 0.0735(14) Uani 1 1 d D U . . .
C28 C 0.7564(4) 0.7730(2) 0.2003(2) 0.0375(7) Uani 0.8 1 d D U P L 1
C29 C 0.6102(4) 0.7649(2) 0.1902(2) 0.0396(8) Uani 0.8 1 d D U P L 1
H29 H 0.5762 0.8095 0.2153 0.048 Uiso 0.8 1 calc R . P L 1
C30 C 0.5140(5) 0.6923(2) 0.1438(2) 0.0463(9) Uani 0.8 1 d D U P L 1
C31 C 0.5620(5) 0.6245(2) 0.1070(2) 0.0520(10) Uani 0.8 1 d D U P L 1
H31 H 0.4987 0.5754 0.0771 0.062 Uiso 0.8 1 calc R . P L 1
C32 C 0.7049(5) 0.6311(2) 0.1154(2) 0.0519(10) Uani 0.8 1 d D U P L 1
C33 C 0.7997(8) 0.7037(3) 0.1603(3) 0.0456(13) Uani 0.8 1 d D U P L 1
H33 H 0.8956 0.7065 0.1640 0.055 Uiso 0.8 1 calc R . P L 1
C34 C 0.3579(5) 0.6846(3) 0.1321(3) 0.0605(13) Uani 0.8 1 d D U P L 1
C35 C 0.7587(7) 0.5585(3) 0.0738(3) 0.0735(17) Uani 0.8 1 d D U P L 1
C42 C 0.7004(8) 0.8958(3) 0.4896(4) 0.0633(19) Uani 0.7 1 d D U P J 1
C44 C 0.8443(4) 0.9009(2) 0.1846(2) 0.0349(7) Uani 0.8 1 d D U P K 1
C45 C 0.9177(5) 0.8851(3) 0.1296(3) 0.0448(11) Uani 0.8 1 d D U P K 1
H45 H 0.9850 0.8539 0.1309 0.054 Uiso 0.8 1 calc R . P K 1
C46 C 0.8948(5) 0.9138(2) 0.0726(2) 0.0476(9) Uani 0.8 1 d D U P K 1
C47 C 0.7976(5) 0.9612(2) 0.0689(2) 0.0511(10) Uani 0.8 1 d D U P K 1
H47 H 0.7842 0.9819 0.0317 0.061 Uiso 0.8 1 calc R . P K 1
C48 C 0.7202(4) 0.9772(2) 0.1222(2) 0.0414(8) Uani 0.8 1 d D U P K 1
C49 C 0.7437(4) 0.9476(2) 0.1787(2) 0.0345(8) Uani 0.8 1 d D U P K 1
H49 H 0.6907 0.9592 0.2138 0.041 Uiso 0.8 1 calc R . P K 1
C50 C 0.9818(9) 0.8945(4) 0.0188(4) 0.071(2) Uani 0.8 1 d D U P K 1
C51 C 0.6103(6) 1.0268(3) 0.1205(3) 0.0553(11) Uani 0.8 1 d D U P K 1
C52 C 1.0307(4) 0.8547(2) 0.2774(2) 0.0408(8) Uani 0.8 1 d D U P L 1
C53 C 1.0662(5) 0.7971(3) 0.3053(2) 0.0454(9) Uani 0.8 1 d D U P L 1
H53 H 0.9933 0.7603 0.3047 0.054 Uiso 0.8 1 calc R . P L 1
C54 C 1.2044(5) 0.7929(3) 0.3333(3) 0.0518(10) Uani 0.8 1 d D U P L 1
C55 C 1.3154(5) 0.8474(3) 0.3367(3) 0.0585(12) Uani 0.8 1 d D U P L 1
H55 H 1.4089 0.8445 0.3552 0.070 Uiso 0.8 1 calc R . P L 1
C56 C 1.2852(5) 0.9067(3) 0.3120(3) 0.0578(11) Uani 0.8 1 d D U P L 1
C57 C 1.1459(6) 0.9099(3) 0.2827(3) 0.0501(14) Uani 0.8 1 d D U P L 1
H57 H 1.1284 0.9500 0.2660 0.060 Uiso 0.8 1 calc R . P L 1
C58 C 1.2349(8) 0.7252(5) 0.3566(4) 0.0617(16) Uani 0.8 1 d D U P L 1
C59 C 1.3968(5) 0.9644(3) 0.3052(3) 0.0905(13) Uani 0.8 1 d D U P L 1
C28A C 0.9873(7) 0.8891(7) 0.2106(5) 0.037(3) Uani 0.2 1 d D U P L 2
C29A C 1.1209(7) 0.9214(7) 0.2642(4) 0.036(5) Uani 0.2 1 d DG U P L 2
H29A H 1.1312 0.9336 0.3162 0.043 Uiso 0.2 1 calc R . P L 2
C30A C 1.2392(6) 0.9356(7) 0.2401(4) 0.047(3) Uani 0.2 1 d DG U P L 2
C31A C 1.2237(8) 0.9174(7) 0.1624(4) 0.048(4) Uani 0.2 1 d DG U P L 2
H31A H 1.3029 0.9269 0.1463 0.058 Uiso 0.2 1 calc R . P L 2
C32A C 1.0901(9) 0.8852(7) 0.1088(4) 0.047(3) Uani 0.2 1 d DG U P L 2
C33A C 0.9718(7) 0.8710(7) 0.1329(4) 0.039(4) Uani 0.2 1 d DG U P L 2
H33A H 0.8824 0.8494 0.0971 0.047 Uiso 0.2 1 calc R . P L 2
C34A C 1.3854(7) 0.9655(6) 0.2985(5) 0.0905(13) Uani 0.2 1 d D U P L 2
C35A C 1.0660(12) 0.8587(9) 0.0237(6) 0.060(5) Uani 0.2 1 d D U P L 2
C42A C 0.7492(11) 0.8842(5) 0.4935(6) 0.0633(19) Uani 0.3 1 d D U P M 2
C44A C 0.8907(11) 0.7631(5) 0.2251(6) 0.039(3) Uani 0.2 1 d D U P L 2
C49A C 1.0069(11) 0.7600(5) 0.2785(4) 0.040(3) Uani 0.2 1 d DG U P L 2
H49A H 1.0493 0.8043 0.3251 0.048 Uiso 0.2 1 calc R . P L 2
C48A C 1.0596(10) 0.6905(6) 0.2623(5) 0.042(3) Uani 0.2 1 d DG U P L 2
C47A C 0.9961(11) 0.6242(4) 0.1926(6) 0.048(4) Uani 0.2 1 d DG U P L 2
H47A H 1.0314 0.5778 0.1818 0.057 Uiso 0.2 1 calc R . P L 2
C46A C 0.8800(12) 0.6273(5) 0.1392(5) 0.048(3) Uani 0.2 1 d DG U P L 2
C45A C 0.8273(11) 0.6967(6) 0.1554(6) 0.037(6) Uani 0.2 1 d DG U P L 2
H45A H 0.7495 0.6988 0.1196 0.044 Uiso 0.2 1 calc R . P L 2
C50A C 0.8150(14) 0.5536(8) 0.0677(8) 0.100(5) Uani 0.2 1 d D U P L 2
C51A C 1.1852(10) 0.6856(7) 0.3183(7) 0.039(3) Uani 0.2 1 d D U P L 2
C52A C 0.7020(13) 0.8500(8) 0.1859(8) 0.041(3) Uani 0.2 1 d D U P L 2
C53A C 0.6814(17) 0.9154(11) 0.1653(10) 0.046(4) Uani 0.2 1 d D U P L 2
H53A H 0.7589 0.9558 0.1769 0.055 Uiso 0.2 1 calc R . P L 2
C54A C 0.5458(16) 0.9192(10) 0.1279(11) 0.061(4) Uani 0.2 1 d D U P L 2
C55A C 0.4267(16) 0.8609(11) 0.1111(12) 0.065(5) Uani 0.2 1 d D U P L 2
H55A H 0.3375 0.8647 0.0864 0.077 Uiso 0.2 1 calc R . P L 2
C56A C 0.4417(13) 0.7958(8) 0.1317(8) 0.055(4) Uani 0.2 1 d D U P L 2
C57A C 0.5781(13) 0.7939(10) 0.1706(10) 0.045(3) Uani 0.2 1 d D U P L 2
H57A H 0.5873 0.7532 0.1872 0.054 Uiso 0.2 1 calc R . P L 2
C58A C 0.5398(16) 0.9969(9) 0.1168(9) 0.090(5) Uani 0.2 1 d D U P L 2
C59A C 0.3181(10) 0.7299(7) 0.1180(6) 0.100(5) Uani 0.2 1 d D U P L 2
B1 B 0.8635(3) 0.85927(19) 0.2459(2) 0.0379(7) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O6 2.197(2) . ?
Ru1 C1 2.093(3) . ?
Ru1 C12 2.098(3) . ?
Ru1 C23 1.795(4) . ?
O5 C23 1.160(5) . ?
O6 C24 1.436(5) . ?
O6 C25 1.443(5) . ?
O1 C2 1.362(12) . ?
O1 C4 1.487(14) . ?
O2 C3 1.365(12) . ?
O2 C5 1.428(16) . ?
O3 C13 1.355(12) . ?
O3 C15 1.399(14) . ?
O4 C14 1.377(12) . ?
O4 C16 1.454(13) . ?
O1A C2A 1.360(13) . ?
O1A C4A 1.505(14) . ?
O2A C3A 1.363(12) . ?
O2A C5A 1.412(16) . ?
O3A C13A 1.351(11) . ?
O3A C15A 1.391(14) . ?
O4A C14A 1.360(13) . ?
O4A C16A 1.443(14) . ?
N1 C1 1.377(10) . ?
N1 C2 1.390(11) . ?
N1 C6 1.501(11) . ?
N2 C1 1.369(9) . ?
N2 C3 1.377(12) . ?
N2 C7 1.483(12) . ?
N3 C12 1.352(9) . ?
N3 C13 1.390(11) . ?
N3 C17 1.496(11) . ?
N4 C12 1.339(13) . ?
N4 C14 1.369(13) . ?
N4 C18 1.477(11) . ?
N1A C1 1.344(11) . ?
N1A C2A 1.393(11) . ?
N1A C6A 1.485(11) . ?
N2A C1 1.371(10) . ?
N2A C3A 1.381(13) . ?
N2A C7A 1.468(12) . ?
N3A C12 1.344(8) . ?
N3A C13A 1.385(11) . ?
N3A C17A 1.492(11) . ?
N4A C12 1.406(12) . ?
N4A C14A 1.383(12) . ?
N4A C18A 1.477(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C24 H24D 0.9700 . ?
C24 C26A 1.566(11) . ?
C24 C26 1.548(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C27 1.499(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C27 H27D 0.9700 . ?
C27 C26A 1.381(11) . ?
C27 C26 1.435(8) . ?
C2 C3 1.303(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C6 1.537(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C7 1.543(15) . ?
C6 C8 1.497(13) . ?
C6 C9 1.570(14) . ?
C7 C10 1.550(13) . ?
C7 C11 1.482(13) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.339(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C17 1.564(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C18 1.539(15) . ?
C17 C19 1.506(13) . ?
C17 C20 1.514(14) . ?
C18 C21 1.514(12) . ?
C18 C22 1.531(15) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C2A C3A 1.310(14) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C6A 1.550(13) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C7A 1.534(15) . ?
C6A C8A 1.502(11) . ?
C6A C9A 1.573(12) . ?
C7A C10A 1.549(14) . ?
C7A C11A 1.477(13) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C13A C14A 1.332(12) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C15A C17A 1.572(12) . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A C18A 1.550(15) . ?
C17A C19A 1.513(13) . ?
C17A C20A 1.513(14) . ?
C18A C21A 1.506(13) . ?
C18A C22A 1.533(15) . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C26 H26D 0.9700 . ?
F1 C43 1.339(4) . ?
F2 C43 1.331(4) . ?
F3 C43 1.332(3) . ?
F4 C42 1.308(9) . ?
F5 C42 1.331(9) . ?
F6 C42 1.340(7) . ?
F7 C51 1.333(6) . ?
F8 C51 1.331(7) . ?
F9 C51 1.334(6) . ?
F10 C50 1.348(8) . ?
F11 C50 1.341(8) . ?
F12 C50 1.334(9) . ?
F13 C34 1.298(7) . ?
F14 C34 1.316(6) . ?
F15 C34 1.332(7) . ?
F16 C35 1.294(7) . ?
F17 C35 1.277(8) . ?
F18 C35 1.315(8) . ?
F19 C58 1.305(9) . ?
F20 C58 1.320(8) . ?
F21 C58 1.329(8) . ?
F22 C59 1.319(4) . ?
F23 C59 1.346(4) . ?
F24 C59 1.319(4) . ?
F4A C42A 1.339(5) . ?
F5A C42A 1.337(5) . ?
F6A C42A 1.340(5) . ?
F7A C51A 1.342(5) . ?
F8A C51A 1.339(5) . ?
F9A C51A 1.339(5) . ?
F10A C50A 1.342(5) . ?
F11A C50A 1.340(5) . ?
F12A C50A 1.337(5) . ?
F13A C34A 1.344(5) . ?
F14A C34A 1.354(5) . ?
F15A C34A 1.347(5) . ?
F16A C35A 1.340(5) . ?
F17A C35A 1.334(5) . ?
F18A C35A 1.342(5) . ?
F19A C58A 1.337(5) . ?
F20A C58A 1.338(5) . ?
F21A C58A 1.336(5) . ?
F22A C59A 1.349(5) . ?
F23A C59A 1.348(5) . ?
F24A C59A 1.344(5) . ?
C36 C37 1.396(4) . ?
C36 C41 1.396(4) . ?
C36 B1 1.628(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.384(5) . ?
C38 C39 1.383(5) . ?
C38 C42 1.506(6) . ?
C38 C42A 1.532(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.378(5) . ?
C40 C41 1.377(5) . ?
C40 C43 1.496(4) . ?
C41 H41 0.9300 . ?
C28 C29 1.399(6) . ?
C28 C33 1.396(8) . ?
C28 B1 1.607(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.393(5) . ?
C30 C31 1.384(6) . ?
C30 C34 1.493(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.373(7) . ?
C32 C33 1.382(7) . ?
C32 C35 1.508(7) . ?
C33 H33 0.9300 . ?
C44 C45 1.388(6) . ?
C44 C49 1.401(5) . ?
C44 B1 1.635(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(6) . ?
C46 C47 1.378(6) . ?
C46 C50 1.471(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.390(6) . ?
C48 C49 1.389(5) . ?
C48 C51 1.500(6) . ?
C49 H49 0.9300 . ?
C52 C53 1.407(6) . ?
C52 C57 1.400(7) . ?
C52 B1 1.654(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.377(6) . ?
C54 C55 1.376(7) . ?
C54 C58 1.520(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.387(7) . ?
C56 C57 1.387(7) . ?
C56 C59 1.511(7) . ?
C57 H57 0.9300 . ?
C28A C29A 1.3900 . ?
C28A C33A 1.3900 . ?
C28A B1 1.670(7) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.3900 . ?
C30A C31A 1.3900 . ?
C30A C34A 1.519(4) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A C35A 1.496(10) . ?
C33A H33A 0.9300 . ?
C44A C49A 1.3900 . ?
C44A C45A 1.3900 . ?
C44A B1 1.733(7) . ?
C49A H49A 0.9300 . ?
C49A C48A 1.3900 . ?
C48A C47A 1.3900 . ?
C48A C51A 1.495(10) . ?
C47A H47A 0.9300 . ?
C47A C46A 1.3900 . ?
C46A C45A 1.3900 . ?
C46A C50A 1.477(12) . ?
C45A H45A 0.9300 . ?
C52A C53A 1.429(16) . ?
C52A C57A 1.409(15) . ?
C52A B1 1.703(12) . ?
C53A H53A 0.9300 . ?
C53A C54A 1.399(16) . ?
C54A C55A 1.390(17) . ?
C54A C58A 1.534(15) . ?
C55A H55A 0.9300 . ?
C55A C56A 1.415(16) . ?
C56A C57A 1.404(16) . ?
C56A C59A 1.525(10) . ?
C57A H57A 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
C1 Ru1 O6 89.07(11) . . ?
C1 Ru1 C12 178.76(13) . . ?
C12 Ru1 O6 89.87(11) . . ?
C23 Ru1 O6 177.99(13) . . ?
C23 Ru1 C1 88.93(15) . . ?
C23 Ru1 C12 92.13(15) . . ?
C24 O6 Ru1 127.2(2) . . ?
C24 O6 C25 109.0(3) . . ?
C25 O6 Ru1 123.3(2) . . ?
C2 O1 C4 103.0(10) . . ?
C3 O2 C5 103.0(10) . . ?
C13 O3 C15 105.6(10) . . ?
C14 O4 C16 99.9(13) . . ?
C2A O1A C4A 103.8(11) . . ?
C3A O2A C5A 106.6(11) . . ?
C13A O3A C15A 105.7(10) . . ?
C14A O4A C16A 107.9(12) . . ?
C1 N1 C2 114.7(10) . . ?
C1 N1 C6 135.2(11) . . ?
C2 N1 C6 107.4(9) . . ?
C1 N2 C3 115.0(10) . . ?
C1 N2 C7 135.9(11) . . ?
C3 N2 C7 109.1(8) . . ?
C12 N3 C13 112.1(8) . . ?
C12 N3 C17 137.8(9) . . ?
C13 N3 C17 109.2(9) . . ?
C12 N4 C14 113.4(10) . . ?
C12 N4 C18 137.5(11) . . ?
C14 N4 C18 109.0(10) . . ?
C1 N1A C2A 110.1(10) . . ?
C1 N1A C6A 138.4(11) . . ?
C2A N1A C6A 111.2(9) . . ?
C1 N2A C3A 108.9(10) . . ?
C1 N2A C7A 139.3(12) . . ?
C3A N2A C7A 111.6(10) . . ?
C12 N3A C13A 114.3(7) . . ?
C12 N3A C17A 137.0(8) . . ?
C13A N3A C17A 108.7(9) . . ?
C12 N4A C18A 134.3(12) . . ?
C14A N4A C12 111.6(10) . . ?
C14A N4A C18A 107.8(10) . . ?
N1 C1 Ru1 126.6(6) . . ?
N2 C1 Ru1 135.4(6) . . ?
N2 C1 N1 97.9(9) . . ?
N1A C1 Ru1 129.2(6) . . ?
N1A C1 N2A 105.3(9) . . ?
N2A C1 Ru1 124.8(7) . . ?
N3 C12 Ru1 133.4(4) . . ?
N4 C12 Ru1 124.2(6) . . ?
N4 C12 N3 102.3(7) . . ?
N3A C12 Ru1 133.4(4) . . ?
N3A C12 N4A 100.5(7) . . ?
N4A C12 Ru1 126.1(6) . . ?
O5 C23 Ru1 178.0(4) . . ?
O6 C24 H24A 110.5 . . ?
O6 C24 H24B 110.5 . . ?
O6 C24 H24C 111.2 . . ?
O6 C24 H24D 111.2 . . ?
O6 C24 C26A 102.6(5) . . ?
O6 C24 C26 106.0(4) . . ?
H24A C24 H24B 108.7 . . ?
H24C C24 H24D 109.2 . . ?
C26A C24 H24C 111.2 . . ?
C26A C24 H24D 111.2 . . ?
C26 C24 H24A 110.5 . . ?
C26 C24 H24B 110.5 . . ?
O6 C25 H25A 110.7 . . ?
O6 C25 H25B 110.7 . . ?
O6 C25 C27 105.4(4) . . ?
H25A C25 H25B 108.8 . . ?
C27 C25 H25A 110.7 . . ?
C27 C25 H25B 110.7 . . ?
C25 C27 H27A 109.8 . . ?
C25 C27 H27B 109.8 . . ?
C25 C27 H27C 110.6 . . ?
C25 C27 H27D 110.6 . . ?
H27A C27 H27B 108.3 . . ?
H27C C27 H27D 108.8 . . ?
C26A C27 C25 105.5(6) . . ?
C26A C27 H27C 110.6 . . ?
C26A C27 H27D 110.6 . . ?
C26 C27 C25 109.2(4) . . ?
C26 C27 H27A 109.8 . . ?
C26 C27 H27B 109.8 . . ?
O1 C2 N1 115.6(10) . . ?
C3 C2 O1 139.0(12) . . ?
C3 C2 N1 105.4(10) . . ?
O2 C3 N2 114.1(11) . . ?
C2 C3 O2 139.1(12) . . ?
C2 C3 N2 106.8(9) . . ?
O1 C4 H4A 110.0 . . ?
O1 C4 H4B 110.0 . . ?
O1 C4 C6 108.3(11) . . ?
H4A C4 H4B 108.4 . . ?
C6 C4 H4A 110.0 . . ?
C6 C4 H4B 110.0 . . ?
O2 C5 H5A 109.8 . . ?
O2 C5 H5B 109.8 . . ?
O2 C5 C7 109.3(11) . . ?
H5A C5 H5B 108.3 . . ?
C7 C5 H5A 109.8 . . ?
C7 C5 H5B 109.8 . . ?
N1 C6 C4 99.0(10) . . ?
N1 C6 C9 107.3(13) . . ?
C4 C6 C9 113.7(13) . . ?
C8 C6 N1 112.0(13) . . ?
C8 C6 C4 110.9(14) . . ?
C8 C6 C9 113.0(14) . . ?
N2 C7 C5 98.1(10) . . ?
N2 C7 C10 107.8(11) . . ?
C5 C7 C10 114.4(10) . . ?
C11 C7 N2 110.1(12) . . ?
C11 C7 C5 111.1(12) . . ?
C11 C7 C10 114.2(13) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C13 N3 112.6(10) . . ?
C14 C13 O3 141.5(11) . . ?
C14 C13 N3 105.7(9) . . ?
N4 C14 O4 113.4(13) . . ?
C13 C14 O4 138.8(13) . . ?
C13 C14 N4 106.0(9) . . ?
O3 C15 H15A 109.9 . . ?
O3 C15 H15B 109.9 . . ?
O3 C15 C17 108.8(9) . . ?
H15A C15 H15B 108.3 . . ?
C17 C15 H15A 109.9 . . ?
C17 C15 H15B 109.9 . . ?
O4 C16 H16A 110.3 . . ?
O4 C16 H16B 110.3 . . ?
O4 C16 C18 106.9(12) . . ?
H16A C16 H16B 108.6 . . ?
C18 C16 H16A 110.3 . . ?
C18 C16 H16B 110.3 . . ?
N3 C17 C15 96.7(8) . . ?
N3 C17 C19 112.4(15) . . ?
N3 C17 C20 109.3(17) . . ?
C19 C17 C15 109.5(11) . . ?
C19 C17 C20 113.1(10) . . ?
C20 C17 C15 114.8(11) . . ?
N4 C18 C16 97.3(10) . . ?
N4 C18 C21 110.0(12) . . ?
N4 C18 C22 107.7(14) . . ?
C21 C18 C16 114.7(14) . . ?
C21 C18 C22 111.9(15) . . ?
C22 C18 C16 114.1(14) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1A C2A N1A 109.3(11) . . ?
C3A C2A O1A 143.5(12) . . ?
C3A C2A N1A 107.0(11) . . ?
O2A C3A N2A 111.5(12) . . ?
C2A C3A O2A 139.9(14) . . ?
C2A C3A N2A 108.5(10) . . ?
O1A C4A H4AA 111.2 . . ?
O1A C4A H4AB 111.2 . . ?
O1A C4A C6A 102.7(10) . . ?
H4AA C4A H4AB 109.1 . . ?
C6A C4A H4AA 111.2 . . ?
C6A C4A H4AB 111.2 . . ?
O2A C5A H5AA 109.5 . . ?
O2A C5A H5AB 109.5 . . ?
O2A C5A C7A 110.7(10) . . ?
H5AA C5A H5AB 108.1 . . ?
C7A C5A H5AA 109.5 . . ?
C7A C5A H5AB 109.5 . . ?
N1A C6A C4A 97.8(9) . . ?
N1A C6A C8A 115.5(11) . . ?
N1A C6A C9A 107.9(12) . . ?
C4A C6A C9A 112.8(11) . . ?
C8A C6A C4A 109.9(10) . . ?
C8A C6A C9A 112.3(12) . . ?
N2A C7A C5A 98.9(10) . . ?
N2A C7A C10A 111.9(12) . . ?
N2A C7A C11A 111.9(12) . . ?
C5A C7A C10A 110.4(11) . . ?
C11A C7A C5A 112.6(13) . . ?
C11A C7A C10A 110.6(13) . . ?
C6A C8A H8AA 109.5 . . ?
C6A C8A H8AB 109.5 . . ?
C6A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6A C9A H9AA 109.5 . . ?
C6A C9A H9AB 109.5 . . ?
C6A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C7A C11A H11D 109.5 . . ?
C7A C11A H11E 109.5 . . ?
C7A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
O3A C13A N3A 114.7(9) . . ?
C14A C13A O3A 139.3(9) . . ?
C14A C13A N3A 106.0(8) . . ?
O4A C14A N4A 111.2(11) . . ?
C13A C14A O4A 141.6(12) . . ?
C13A C14A N4A 106.8(8) . . ?
O3A C15A H15C 109.6 . . ?
O3A C15A H15D 109.6 . . ?
O3A C15A C17A 110.3(9) . . ?
H15C C15A H15D 108.1 . . ?
C17A C15A H15C 109.6 . . ?
C17A C15A H15D 109.6 . . ?
O4A C16A H16C 110.7 . . ?
O4A C16A H16D 110.7 . . ?
O4A C16A C18A 105.3(12) . . ?
H16C C16A H16D 108.8 . . ?
C18A C16A H16C 110.7 . . ?
C18A C16A H16D 110.7 . . ?
N3A C17A C15A 98.2(8) . . ?
N3A C17A C19A 110.6(18) . . ?
N3A C17A C20A 112.2(15) . . ?
C19A C17A C15A 112.4(12) . . ?
C19A C17A C20A 113.1(12) . . ?
C20A C17A C15A 109.4(10) . . ?
N4A C18A C16A 99.1(12) . . ?
N4A C18A C21A 112.9(13) . . ?
N4A C18A C22A 108.3(13) . . ?
C21A C18A C16A 109.3(14) . . ?
C21A C18A C22A 114.9(15) . . ?
C22A C18A C16A 111.1(14) . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18A C21A H21D 109.5 . . ?
C18A C21A H21E 109.5 . . ?
C18A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C18A C22A H22D 109.5 . . ?
C18A C22A H22E 109.5 . . ?
C18A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C24 C26A H26A 111.1 . . ?
C24 C26A H26B 111.1 . . ?
C27 C26A C24 103.1(6) . . ?
C27 C26A H26A 111.1 . . ?
C27 C26A H26B 111.1 . . ?
H26A C26A H26B 109.1 . . ?
C24 C26 H26C 111.5 . . ?
C24 C26 H26D 111.5 . . ?
C27 C26 C24 101.5(5) . . ?
C27 C26 H26C 111.5 . . ?
C27 C26 H26D 111.5 . . ?
H26C C26 H26D 109.3 . . ?
C37 C36 C41 115.8(3) . . ?
C37 C36 B1 122.6(3) . . ?
C41 C36 B1 121.5(3) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 121.9(3) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C42 122.6(3) . . ?
C37 C38 C42A 113.9(5) . . ?
C39 C38 C37 121.0(3) . . ?
C39 C38 C42 115.9(4) . . ?
C39 C38 C42A 123.6(5) . . ?
C38 C39 H39 121.1 . . ?
C40 C39 C38 117.9(3) . . ?
C40 C39 H39 121.1 . . ?
C39 C40 C43 118.0(3) . . ?
C41 C40 C39 121.1(3) . . ?
C41 C40 C43 120.8(3) . . ?
C36 C41 H41 118.9 . . ?
C40 C41 C36 122.3(3) . . ?
C40 C41 H41 118.9 . . ?
F1 C43 C40 111.4(3) . . ?
F2 C43 F1 105.7(3) . . ?
F2 C43 F3 106.3(3) . . ?
F2 C43 C40 113.5(3) . . ?
F3 C43 F1 105.9(3) . . ?
F3 C43 C40 113.4(3) . . ?
C29 C28 B1 121.3(3) . . ?
C33 C28 C29 115.7(4) . . ?
C33 C28 B1 122.5(4) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.2(4) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C34 121.8(4) . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 C34 118.0(4) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.7(4) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 C33 120.9(5) . . ?
C31 C32 C35 119.5(4) . . ?
C33 C32 C35 119.6(5) . . ?
C28 C33 H33 118.9 . . ?
C32 C33 C28 122.3(6) . . ?
C32 C33 H33 118.9 . . ?
F13 C34 F14 108.4(6) . . ?
F13 C34 F15 104.2(5) . . ?
F13 C34 C30 111.7(5) . . ?
F14 C34 F15 104.4(5) . . ?
F14 C34 C30 114.6(4) . . ?
F15 C34 C30 112.8(5) . . ?
F16 C35 F18 107.9(6) . . ?
F16 C35 C32 113.6(4) . . ?
F17 C35 F16 106.1(8) . . ?
F17 C35 F18 104.4(6) . . ?
F17 C35 C32 112.9(5) . . ?
F18 C35 C32 111.3(6) . . ?
F4 C42 F5 106.2(6) . . ?
F4 C42 F6 105.5(7) . . ?
F4 C42 C38 111.6(7) . . ?
F5 C42 F6 105.3(6) . . ?
F5 C42 C38 116.0(5) . . ?
F6 C42 C38 111.4(4) . . ?
C45 C44 C49 115.6(4) . . ?
C45 C44 B1 121.3(3) . . ?
C49 C44 B1 122.8(3) . . ?
C44 C45 H45 118.6 . . ?
C46 C45 C44 122.7(4) . . ?
C46 C45 H45 118.6 . . ?
C45 C46 C50 117.5(5) . . ?
C47 C46 C45 120.7(4) . . ?
C47 C46 C50 121.7(5) . . ?
C46 C47 H47 120.9 . . ?
C46 C47 C48 118.2(4) . . ?
C48 C47 H47 120.9 . . ?
C47 C48 C51 121.2(4) . . ?
C49 C48 C47 120.4(4) . . ?
C49 C48 C51 118.5(4) . . ?
C44 C49 H49 118.8 . . ?
C48 C49 C44 122.3(4) . . ?
C48 C49 H49 118.8 . . ?
F10 C50 C46 113.5(7) . . ?
F11 C50 F10 103.8(6) . . ?
F11 C50 C46 113.2(5) . . ?
F12 C50 F10 104.5(6) . . ?
F12 C50 F11 106.8(7) . . ?
F12 C50 C46 114.1(5) . . ?
F7 C51 F9 106.2(5) . . ?
F7 C51 C48 112.4(4) . . ?
F8 C51 F7 106.3(6) . . ?
F8 C51 F9 106.3(4) . . ?
F8 C51 C48 111.7(4) . . ?
F9 C51 C48 113.3(5) . . ?
C53 C52 B1 121.5(4) . . ?
C57 C52 C53 115.4(4) . . ?
C57 C52 B1 123.0(4) . . ?
C52 C53 H53 118.6 . . ?
C54 C53 C52 122.7(5) . . ?
C54 C53 H53 118.6 . . ?
C53 C54 C58 119.9(5) . . ?
C55 C54 C53 120.5(4) . . ?
C55 C54 C58 119.6(5) . . ?
C54 C55 H55 120.6 . . ?
C54 C55 C56 118.7(4) . . ?
C56 C55 H55 120.6 . . ?
C55 C56 C59 123.5(4) . . ?
C57 C56 C55 120.6(5) . . ?
C57 C56 C59 115.4(5) . . ?
C52 C57 H57 119.0 . . ?
C56 C57 C52 122.0(5) . . ?
C56 C57 H57 119.0 . . ?
F19 C58 F20 106.1(8) . . ?
F19 C58 F21 106.4(5) . . ?
F19 C58 C54 114.9(5) . . ?
F20 C58 F21 107.3(6) . . ?
F20 C58 C54 110.8(5) . . ?
F21 C58 C54 110.8(6) . . ?
F22 C59 F23 105.0(4) . . ?
F22 C59 C56 113.9(4) . . ?
F23 C59 C56 114.0(5) . . ?
F24 C59 F22 107.9(4) . . ?
F24 C59 F23 106.3(4) . . ?
F24 C59 C56 109.3(4) . . ?
C29A C28A C33A 120.0 . . ?
C29A C28A B1 113.5(5) . . ?
C33A C28A B1 125.4(5) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A C34A 119.2(3) . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A C34A 120.7(3) . . ?
C30A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A C35A 123.2(6) . . ?
C33A C32A C35A 116.7(6) . . ?
C28A C33A H33A 120.0 . . ?
C32A C33A C28A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
F13A C34A F14A 104.1(4) . . ?
F13A C34A F15A 104.9(4) . . ?
F13A C34A C30A 115.5(6) . . ?
F14A C34A C30A 112.9(6) . . ?
F15A C34A F14A 104.8(5) . . ?
F15A C34A C30A 113.6(6) . . ?
F16A C35A F18A 106.4(5) . . ?
F16A C35A C32A 113.0(12) . . ?
F17A C35A F16A 106.8(5) . . ?
F17A C35A F18A 106.7(5) . . ?
F17A C35A C32A 112.9(9) . . ?
F18A C35A C32A 110.5(11) . . ?
F4A C42A F6A 106.3(5) . . ?
F4A C42A C38 113.5(10) . . ?
F5A C42A F4A 106.4(5) . . ?
F5A C42A F6A 106.6(5) . . ?
F5A C42A C38 101.9(8) . . ?
F6A C42A C38 121.0(8) . . ?
C49A C44A C45A 120.0 . . ?
C49A C44A B1 113.1(6) . . ?
C45A C44A B1 125.5(5) . . ?
C44A C49A H49A 120.0 . . ?
C44A C49A C48A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C49A C48A C51A 121.3(7) . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A C51A 118.7(7) . . ?
C48A C47A H47A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C47A C46A C50A 116.9(8) . . ?
C45A C46A C50A 123.0(8) . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
F10A C50A C46A 104.1(13) . . ?
F11A C50A F10A 106.3(5) . . ?
F11A C50A C46A 114.4(10) . . ?
F12A C50A F10A 107.0(5) . . ?
F12A C50A F11A 106.9(5) . . ?
F12A C50A C46A 117.4(11) . . ?
F7A C51A C48A 110.1(9) . . ?
F8A C51A F7A 106.3(5) . . ?
F8A C51A F9A 106.8(5) . . ?
F8A C51A C48A 114.1(10) . . ?
F9A C51A F7A 106.6(5) . . ?
F9A C51A C48A 112.4(11) . . ?
C53A C52A B1 117.0(10) . . ?
C57A C52A C53A 116.0(13) . . ?
C57A C52A B1 125.0(11) . . ?
C52A C53A H53A 119.7 . . ?
C54A C53A C52A 120.7(15) . . ?
C54A C53A H53A 119.7 . . ?
C53A C54A C58A 114.1(12) . . ?
C55A C54A C53A 121.5(13) . . ?
C55A C54A C58A 124.0(12) . . ?
C54A C55A H55A 120.1 . . ?
C54A C55A C56A 119.8(13) . . ?
C56A C55A H55A 120.1 . . ?
C55A C56A C59A 124.2(12) . . ?
C57A C56A C55A 117.8(12) . . ?
C57A C56A C59A 117.9(10) . . ?
C52A C57A H57A 118.0 . . ?
C56A C57A C52A 124.1(14) . . ?
C56A C57A H57A 118.0 . . ?
F19A C58A F20A 106.8(6) . . ?
F19A C58A C54A 113.0(16) . . ?
F20A C58A C54A 111.8(13) . . ?
F21A C58A F19A 107.0(6) . . ?
F21A C58A F20A 106.8(5) . . ?
F21A C58A C54A 111.1(12) . . ?
F22A C59A C56A 115.3(7) . . ?
F23A C59A F22A 105.0(5) . . ?
F23A C59A C56A 115.6(7) . . ?
F24A C59A F22A 105.8(5) . . ?
F24A C59A F23A 106.0(5) . . ?
F24A C59A C56A 108.2(9) . . ?
C36 B1 C44 112.3(2) . . ?
C36 B1 C52 100.6(2) . . ?
C36 B1 C28A 124.1(4) . . ?
C36 B1 C44A 122.5(4) . . ?
C36 B1 C52A 97.4(5) . . ?
C28 B1 C36 113.6(3) . . ?
C28 B1 C44 105.1(3) . . ?
C28 B1 C52 113.6(3) . . ?
C44 B1 C52 111.7(3) . . ?
C28A B1 C44A 97.2(6) . . ?
C28A B1 C52A 107.5(6) . . ?
C52A B1 C44A 106.6(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_s18mkw36
_database_code_depnum_ccdc_archive 'CCDC 1882158'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2018-11-30 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;
_audit_creation_date             2018-11-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H41 N2 O P Ru Zn'
_chemical_formula_sum            'C41 H41 N2 O P Ru Zn'
_chemical_formula_weight         775.17
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'orange needles'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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        'P 1 21/c 1'
_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                   10.58800(10)
_cell_length_b                   25.6243(2)
_cell_length_c                   13.65380(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.7800(10)
_cell_angle_gamma                90
_cell_volume                     3597.79(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22518
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.0630
_cell_measurement_theta_min      3.3390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.896
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.092
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47648
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.152
_diffrn_reflns_theta_min         3.450
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2300
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6857
_reflns_number_total             7195
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7195
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+3.2505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0740
_refine_special_details          
;
H3a and H3b were located and refined subject to each being a 
distance of 0.98 Å from C3
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-H3A = C3-H3B
 0.98 with sigma of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C12(H12), C13(H13), C16(H16), C18(H18), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
  C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
3.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.40174(2) 0.63271(2) 0.77607(2) 0.01873(6) Uani 1 1 d . . . . .
Zn1 Zn 0.53042(3) 0.56362(2) 0.86203(2) 0.02850(8) Uani 1 1 d . . . . .
P1 P 0.26702(5) 0.57360(2) 0.66952(4) 0.02037(11) Uani 1 1 d . . . . .
O1 O 0.58179(18) 0.64074(7) 0.63615(14) 0.0383(4) Uani 1 1 d . . . . .
N1 N 0.42175(16) 0.73221(7) 0.86896(14) 0.0221(3) Uani 1 1 d . . . . .
N2 N 0.60090(17) 0.69945(7) 0.95111(14) 0.0247(4) Uani 1 1 d . . . . .
C1 C 0.5124(2) 0.63642(9) 0.68926(18) 0.0279(5) Uani 1 1 d . . . . .
C2 C 0.49844(19) 0.68978(8) 0.87284(15) 0.0205(4) Uani 1 1 d . . . . .
C3 C 0.2716(2) 0.64391(8) 0.88035(16) 0.0214(4) Uani 1 1 d D . . . .
H3A H 0.2051(18) 0.6177(7) 0.883(2) 0.026(6) Uiso 1 1 d D . . . .
H3B H 0.320(2) 0.6547(9) 0.9478(8) 0.021(6) Uiso 1 1 d D . . . .
C4 C 0.21852(19) 0.68646(8) 0.81128(15) 0.0201(4) Uani 1 1 d . . . . .
C5 C 0.09325(19) 0.68487(8) 0.74505(16) 0.0220(4) Uani 1 1 d . . . . .
H5 H 0.0372 0.6578 0.7510 0.026 Uiso 1 1 calc R . . . .
C6 C 0.0521(2) 0.72242(9) 0.67192(17) 0.0255(4) Uani 1 1 d . . . . .
C7 C 0.1354(2) 0.76321(9) 0.66137(18) 0.0281(5) Uani 1 1 d . . . . .
H7 H 0.1079 0.7879 0.6108 0.034 Uiso 1 1 calc R . . . .
C8 C 0.2587(2) 0.76762(9) 0.72495(18) 0.0265(4) Uani 1 1 d . . . . .
C9 C 0.29637(19) 0.72973(8) 0.79924(16) 0.0216(4) Uani 1 1 d . . . . .
C10 C -0.0812(2) 0.71891(11) 0.6019(2) 0.0376(6) Uani 1 1 d . . . . .
H10A H -0.1261 0.7514 0.6026 0.056 Uiso 1 1 calc GR . . . .
H10B H -0.1294 0.6914 0.6239 0.056 Uiso 1 1 calc GR . . . .
H10C H -0.0730 0.7117 0.5347 0.056 Uiso 1 1 calc GR . . . .
C11 C 0.3496(2) 0.81113(10) 0.7125(2) 0.0409(6) Uani 1 1 d . . . . .
H11A H 0.3244 0.8245 0.6450 0.061 Uiso 1 1 calc GR . . . .
H11B H 0.4369 0.7980 0.7252 0.061 Uiso 1 1 calc GR . . . .
H11C H 0.3453 0.8386 0.7595 0.061 Uiso 1 1 calc GR . . . .
C12 C 0.4684(2) 0.76700(9) 0.94711(19) 0.0316(5) Uani 1 1 d . . . . .
H12 H 0.4279 0.7971 0.9623 0.038 Uiso 1 1 calc R . . . .
C13 C 0.5867(2) 0.74764(9) 0.99704(19) 0.0306(5) Uani 1 1 d . . . . .
H13 H 0.6458 0.7632 1.0505 0.037 Uiso 1 1 calc R . . . .
C14 C 0.71811(19) 0.66899(9) 0.97826(16) 0.0236(4) Uani 1 1 d . . . . .
C15 C 0.8145(2) 0.67818(9) 0.92566(16) 0.0250(4) Uani 1 1 d . . . . .
C16 C 0.9320(2) 0.65194(9) 0.95826(16) 0.0254(4) Uani 1 1 d . . . . .
H16 H 0.9972 0.6572 0.9241 0.030 Uiso 1 1 calc R . . . .
C17 C 0.9552(2) 0.61824(9) 1.03998(16) 0.0243(4) Uani 1 1 d . . . . .
C18 C 0.8564(2) 0.60976(9) 1.08919(17) 0.0276(5) Uani 1 1 d . . . . .
H18 H 0.8706 0.5867 1.1434 0.033 Uiso 1 1 calc R . . . .
C19 C 0.7363(2) 0.63481(9) 1.05958(18) 0.0277(5) Uani 1 1 d . . . . .
C20 C 0.7938(2) 0.71628(11) 0.83950(19) 0.0361(5) Uani 1 1 d . . . . .
H20A H 0.7335 0.7018 0.7821 0.054 Uiso 1 1 calc GR . . . .
H20B H 0.8753 0.7230 0.8226 0.054 Uiso 1 1 calc GR . . . .
H20C H 0.7595 0.7483 0.8589 0.054 Uiso 1 1 calc GR . . . .
C21 C 1.0864(2) 0.59264(9) 1.07521(18) 0.0291(5) Uani 1 1 d . . . . .
H21A H 1.1077 0.5898 1.1474 0.044 Uiso 1 1 calc GR . . . .
H21B H 1.1511 0.6134 1.0546 0.044 Uiso 1 1 calc GR . . . .
H21C H 1.0840 0.5585 1.0460 0.044 Uiso 1 1 calc GR . . . .
C22 C 0.6305(3) 0.62548(12) 1.1143(2) 0.0419(6) Uani 1 1 d . . . . .
H22A H 0.6240 0.6552 1.1558 0.063 Uiso 1 1 calc GR . . . .
H22B H 0.6509 0.5950 1.1559 0.063 Uiso 1 1 calc GR . . . .
H22C H 0.5492 0.6204 1.0661 0.063 Uiso 1 1 calc GR . . . .
C23 C 0.6403(3) 0.50643(12) 0.9308(2) 0.0476(7) Uani 1 1 d . . . . .
H23A H 0.6318 0.4768 0.8866 0.071 Uiso 1 1 calc GR . . . .
H23B H 0.6134 0.4970 0.9907 0.071 Uiso 1 1 calc GR . . . .
H23C H 0.7294 0.5176 0.9485 0.071 Uiso 1 1 calc GR . . . .
C24 C 0.3263(2) 0.50825(9) 0.64578(16) 0.0310(5) Uani 1 1 d . . . . .
C25 C 0.4530(3) 0.50314(12) 0.6360(2) 0.0453(7) Uani 1 1 d . . . . .
H25 H 0.5077 0.5320 0.6446 0.054 Uiso 1 1 calc R . . . .
C26 C 0.4986(4) 0.45425(15) 0.6130(3) 0.0639(10) Uani 1 1 d . . . . .
H26 H 0.5836 0.4507 0.6064 0.077 Uiso 1 1 calc R . . . .
C27 C 0.4172(4) 0.41141(12) 0.6002(2) 0.0654(11) Uani 1 1 d . . . . .
H27 H 0.4476 0.3791 0.5847 0.078 Uiso 1 1 calc R . . . .
C28 C 0.2923(4) 0.41609(11) 0.6103(2) 0.0568(9) Uani 1 1 d . . . . .
H28 H 0.2382 0.3870 0.6020 0.068 Uiso 1 1 calc R . . . .
C29 C 0.2462(3) 0.46445(10) 0.6331(2) 0.0426(6) Uani 1 1 d . . . . .
H29 H 0.1612 0.4675 0.6399 0.051 Uiso 1 1 calc R . . . .
C30 C 0.1109(2) 0.55757(8) 0.69903(17) 0.0247(4) Uani 1 1 d . . . . .
C31 C 0.1138(3) 0.53628(9) 0.79380(18) 0.0348(5) Uani 1 1 d . . . . .
H31 H 0.1929 0.5267 0.8362 0.042 Uiso 1 1 calc R . . . .
C32 C -0.0005(3) 0.52935(12) 0.8250(2) 0.0506(8) Uani 1 1 d . . . . .
H32 H 0.0023 0.5153 0.8883 0.061 Uiso 1 1 calc R . . . .
C33 C -0.1189(3) 0.54327(13) 0.7622(2) 0.0535(9) Uani 1 1 d . . . . .
H33 H -0.1952 0.5391 0.7839 0.064 Uiso 1 1 calc R . . . .
C34 C -0.1235(3) 0.56315(11) 0.6681(2) 0.0417(6) Uani 1 1 d . . . . .
H34 H -0.2031 0.5719 0.6256 0.050 Uiso 1 1 calc R . . . .
C35 C -0.0095(2) 0.57025(9) 0.63604(18) 0.0292(5) Uani 1 1 d . . . . .
H35 H -0.0135 0.5836 0.5720 0.035 Uiso 1 1 calc R . . . .
C36 C 0.20976(19) 0.59819(8) 0.53999(15) 0.0212(4) Uani 1 1 d . . . . .
C37 C 0.1600(2) 0.56554(9) 0.45817(17) 0.0293(5) Uani 1 1 d . . . . .
H37 H 0.1647 0.5295 0.4667 0.035 Uiso 1 1 calc R . . . .
C38 C 0.1036(3) 0.58627(10) 0.36435(18) 0.0359(5) Uani 1 1 d . . . . .
H38 H 0.0708 0.5641 0.3103 0.043 Uiso 1 1 calc R . . . .
C39 C 0.0956(3) 0.63972(10) 0.35037(18) 0.0356(5) Uani 1 1 d . . . . .
H39 H 0.0562 0.6535 0.2875 0.043 Uiso 1 1 calc R . . . .
C40 C 0.1468(2) 0.67250(9) 0.43056(18) 0.0307(5) Uani 1 1 d . . . . .
H40 H 0.1424 0.7085 0.4214 0.037 Uiso 1 1 calc R . . . .
C41 C 0.2047(2) 0.65188(9) 0.52479(16) 0.0243(4) Uani 1 1 d . . . . .
H41 H 0.2402 0.6742 0.5780 0.029 Uiso 1 1 calc R . . . .


_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 Zn1 2.3677(3) . ?
Ru1 P1 2.3360(5) . ?
Ru1 C1 1.857(2) . ?
Ru1 C2 2.071(2) . ?
Ru1 C3 2.224(2) . ?
Ru1 C4 2.5171(19) . ?
Zn1 C23 1.965(3) . ?
P1 C24 1.844(2) . ?
P1 C30 1.839(2) . ?
P1 C36 1.839(2) . ?
O1 C1 1.154(3) . ?
N1 C2 1.351(3) . ?
N1 C9 1.439(3) . ?
N1 C12 1.388(3) . ?
N2 C2 1.352(3) . ?
N2 C13 1.409(3) . ?
N2 C14 1.438(3) . ?
C3 H3A 0.979(5) . ?
C3 H3B 0.980(5) . ?
C3 C4 1.463(3) . ?
C4 C5 1.417(3) . ?
C4 C9 1.414(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(3) . ?
C6 C7 1.397(3) . ?
C6 C10 1.507(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(3) . ?
C8 C9 1.392(3) . ?
C8 C11 1.509(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.368(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.401(3) . ?
C14 C19 1.391(3) . ?
C15 C16 1.391(3) . ?
C15 C20 1.504(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(3) . ?
C17 C18 1.388(3) . ?
C17 C21 1.508(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.395(3) . ?
C19 C22 1.507(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.385(4) . ?
C24 C29 1.392(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.405(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.367(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.394(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.398(3) . ?
C30 C35 1.396(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.395(3) . ?
C36 C41 1.390(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.384(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.384(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.391(3) . ?
C41 H41 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
Zn1 Ru1 C4 133.87(5) . . ?
P1 Ru1 Zn1 91.020(16) . . ?
P1 Ru1 C4 95.14(5) . . ?
C1 Ru1 Zn1 88.78(7) . . ?
C1 Ru1 P1 91.16(7) . . ?
C1 Ru1 C2 94.58(9) . . ?
C1 Ru1 C3 169.63(9) . . ?
C1 Ru1 C4 136.56(8) . . ?
C2 Ru1 Zn1 94.19(6) . . ?
C2 Ru1 P1 172.32(6) . . ?
C2 Ru1 C3 77.75(8) . . ?
C2 Ru1 C4 77.18(7) . . ?
C3 Ru1 Zn1 98.65(6) . . ?
C3 Ru1 P1 95.90(6) . . ?
C3 Ru1 C4 35.27(7) . . ?
C23 Zn1 Ru1 178.41(9) . . ?
C24 P1 Ru1 121.02(8) . . ?
C30 P1 Ru1 117.12(7) . . ?
C30 P1 C24 101.37(11) . . ?
C36 P1 Ru1 112.91(7) . . ?
C36 P1 C24 100.97(10) . . ?
C36 P1 C30 100.35(10) . . ?
C2 N1 C9 116.21(17) . . ?
C2 N1 C12 112.72(18) . . ?
C12 N1 C9 129.83(18) . . ?
C2 N2 C13 111.20(17) . . ?
C2 N2 C14 125.81(18) . . ?
C13 N2 C14 122.54(18) . . ?
O1 C1 Ru1 177.4(2) . . ?
N1 C2 Ru1 110.02(13) . . ?
N1 C2 N2 104.19(17) . . ?
N2 C2 Ru1 144.63(16) . . ?
Ru1 C3 H3A 119.5(15) . . ?
Ru1 C3 H3B 112.0(14) . . ?
H3A C3 H3B 112(2) . . ?
C4 C3 Ru1 83.39(12) . . ?
C4 C3 H3A 111.3(15) . . ?
C4 C3 H3B 115.4(14) . . ?
C3 C4 Ru1 61.34(11) . . ?
C5 C4 Ru1 120.62(14) . . ?
C5 C4 C3 123.18(19) . . ?
C9 C4 Ru1 84.82(12) . . ?
C9 C4 C3 120.94(18) . . ?
C9 C4 C5 115.55(19) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.9(2) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 119.85(19) . . ?
C5 C6 C10 120.2(2) . . ?
C7 C6 C10 119.9(2) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(2) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 117.5(2) . . ?
C7 C8 C11 121.3(2) . . ?
C9 C8 C11 121.2(2) . . ?
C4 C9 N1 115.41(18) . . ?
C8 C9 N1 120.70(19) . . ?
C8 C9 C4 123.88(19) . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12 127.3 . . ?
C13 C12 N1 105.44(19) . . ?
C13 C12 H12 127.3 . . ?
N2 C13 H13 126.9 . . ?
C12 C13 N2 106.14(19) . . ?
C12 C13 H13 126.9 . . ?
C15 C14 N2 117.8(2) . . ?
C19 C14 N2 119.6(2) . . ?
C19 C14 C15 122.4(2) . . ?
C14 C15 C20 121.47(19) . . ?
C16 C15 C14 117.4(2) . . ?
C16 C15 C20 121.1(2) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.1(2) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 118.6(2) . . ?
C16 C17 C21 120.0(2) . . ?
C18 C17 C21 121.4(2) . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.8(2) . . ?
C19 C18 H18 119.1 . . ?
C14 C19 C18 117.7(2) . . ?
C14 C19 C22 121.2(2) . . ?
C18 C19 C22 121.1(2) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Zn1 C23 H23A 109.5 . . ?
Zn1 C23 H23B 109.5 . . ?
Zn1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P1 118.7(2) . . ?
C25 C24 C29 119.1(2) . . ?
C29 C24 P1 122.1(2) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 120.6(3) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 P1 117.84(18) . . ?
C35 C30 P1 123.35(17) . . ?
C35 C30 C31 118.5(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.6(2) . . ?
C34 C35 H35 119.7 . . ?
C37 C36 P1 122.67(17) . . ?
C41 C36 P1 118.35(16) . . ?
C41 C36 C37 118.7(2) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(2) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.5(2) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(2) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 120.5(2) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?

_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_s18mkw40
_database_code_depnum_ccdc_archive 'CCDC 1882159'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2018-11-30 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;
_audit_creation_date             2018-11-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H43 N2 O P Ru Zn'
_chemical_formula_sum            'C41 H43 N2 O P Ru Zn'
_chemical_formula_weight         777.18
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'yellow block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8428(2)
_cell_length_b                   11.4984(3)
_cell_length_c                   17.9210(3)
_cell_angle_alpha                87.163(2)
_cell_angle_beta                 81.171(2)
_cell_angle_gamma                65.917(2)
_cell_volume                     1829.55(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11590
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.9070
_cell_measurement_theta_min      4.2100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21138
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.047
_diffrn_reflns_theta_min         2.495
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6654
_reflns_number_total             7307
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7307
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.020
_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)+(0.0322P)²+0.4393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0672
_refine_special_details          
;
The bridging hydride ligands were located and refined 
without restraints. The hydrogens attached to C3 were also readily 
located, and each refined subject to laying at distance of 
0.95 Å from the parent atom.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-H3A = C3-H3B
 0.95 with sigma of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C13(H13), C14(H14), C17(H17), C19(H19), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
  C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.30279(2) 0.19972(2) 0.25683(2) 0.01832(5) Uani 1 1 d . . . . .
H1 H 0.340(3) 0.141(3) 0.1700(17) 0.041(8) Uiso 1 1 d . . . . .
H2 H 0.434(3) 0.269(3) 0.2356(17) 0.039(8) Uiso 1 1 d . . . . .
Zn1 Zn 0.42616(3) 0.25384(3) 0.13691(2) 0.02847(8) Uani 1 1 d . . . . .
P1 P 0.09463(5) 0.38650(4) 0.23932(3) 0.01929(10) Uani 1 1 d . . . . .
O1 O 0.1156(2) 0.04552(17) 0.28498(12) 0.0429(4) Uani 1 1 d . . . . .
N1 N 0.48508(19) 0.00259(15) 0.36507(9) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.62399(19) -0.01920(16) 0.25757(10) 0.0233(3) Uani 1 1 d . . . . .
C1 C 0.1819(2) 0.10801(19) 0.27688(12) 0.0266(4) Uani 1 1 d . . . . .
C2 C 0.4717(3) 0.3330(3) 0.04342(15) 0.0433(6) Uani 1 1 d . . . . .
H2A H 0.4087 0.3312 0.0080 0.065 Uiso 1 1 calc GR . . . .
H2B H 0.5753 0.2871 0.0226 0.065 Uiso 1 1 calc GR . . . .
H2C H 0.4535 0.4197 0.0536 0.065 Uiso 1 1 calc GR . . . .
C3 C 0.2892(2) 0.26226(18) 0.37265(11) 0.0230(4) Uani 1 1 d D . . . .
H3A H 0.3890(12) 0.255(2) 0.3711(15) 0.025(6) Uiso 1 1 d D . . . .
H3B H 0.222(3) 0.3479(11) 0.3858(16) 0.038(8) Uiso 1 1 d D . . . .
C4 C 0.2568(2) 0.17136(19) 0.42585(11) 0.0222(4) Uani 1 1 d . . . . .
C5 C 0.1260(2) 0.20847(19) 0.47884(11) 0.0247(4) Uani 1 1 d . . . . .
H5 H 0.0597 0.2939 0.4823 0.030 Uiso 1 1 calc R . . . .
C6 C 0.0920(2) 0.1219(2) 0.52656(12) 0.0276(4) Uani 1 1 d . . . . .
C7 C 0.1889(3) -0.0057(2) 0.51986(12) 0.0287(4) Uani 1 1 d . . . . .
H7 H 0.1661 -0.0640 0.5513 0.034 Uiso 1 1 calc R . . . .
C8 C 0.3207(2) -0.04937(19) 0.46684(11) 0.0250(4) Uani 1 1 d . . . . .
C9 C 0.3545(2) 0.04112(19) 0.42207(11) 0.0226(4) Uani 1 1 d . . . . .
C10 C -0.0443(3) 0.1676(2) 0.58593(13) 0.0350(5) Uani 1 1 d . . . . .
H10A H -0.0158 0.1790 0.6330 0.052 Uiso 1 1 calc GR . . . .
H10B H -0.0874 0.1057 0.5918 0.052 Uiso 1 1 calc GR . . . .
H10C H -0.1169 0.2472 0.5710 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.4157(3) -0.1909(2) 0.45968(14) 0.0347(5) Uani 1 1 d . . . . .
H11A H 0.4590 -0.2128 0.4079 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.3539 -0.2364 0.4764 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.4945 -0.2134 0.4903 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.4820(2) 0.04766(18) 0.29286(11) 0.0214(4) Uani 1 1 d . . . . .
C13 C 0.6270(2) -0.0875(2) 0.37381(12) 0.0268(4) Uani 1 1 d . . . . .
H13 H 0.6564 -0.1299 0.4180 0.032 Uiso 1 1 calc R . . . .
C14 C 0.7140(2) -0.1020(2) 0.30671(12) 0.0286(4) Uani 1 1 d . . . . .
H14 H 0.8149 -0.1567 0.2952 0.034 Uiso 1 1 calc R . . . .
C15 C 0.6724(2) -0.01376(19) 0.17836(11) 0.0229(4) Uani 1 1 d . . . . .
C16 C 0.7507(2) 0.06023(19) 0.15308(12) 0.0258(4) Uani 1 1 d . . . . .
C17 C 0.7912(2) 0.0658(2) 0.07530(13) 0.0290(4) Uani 1 1 d . . . . .
H17 H 0.8439 0.1150 0.0571 0.035 Uiso 1 1 calc R . . . .
C18 C 0.7548(3) -0.0004(2) 0.02423(12) 0.0296(4) Uani 1 1 d . . . . .
C19 C 0.6790(2) -0.0757(2) 0.05212(12) 0.0284(4) Uani 1 1 d . . . . .
H19 H 0.6551 -0.1208 0.0184 0.034 Uiso 1 1 calc R . . . .
C20 C 0.6379(2) -0.08528(19) 0.12911(12) 0.0249(4) Uani 1 1 d . . . . .
C21 C 0.7910(3) 0.1342(2) 0.20716(14) 0.0364(5) Uani 1 1 d . . . . .
H21A H 0.7018 0.1872 0.2396 0.055 Uiso 1 1 calc GR . . . .
H21B H 0.8352 0.1865 0.1790 0.055 Uiso 1 1 calc GR . . . .
H21C H 0.8616 0.0758 0.2372 0.055 Uiso 1 1 calc GR . . . .
C22 C 0.7927(3) 0.0136(3) -0.05971(14) 0.0420(6) Uani 1 1 d . . . . .
H22A H 0.8988 -0.0327 -0.0750 0.063 Uiso 1 1 calc GR . . . .
H22B H 0.7651 0.1021 -0.0712 0.063 Uiso 1 1 calc GR . . . .
H22C H 0.7383 -0.0195 -0.0863 0.063 Uiso 1 1 calc GR . . . .
C23 C 0.5558(3) -0.1671(2) 0.15906(13) 0.0326(5) Uani 1 1 d . . . . .
H23A H 0.6082 -0.2237 0.1962 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.5511 -0.2159 0.1183 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.4556 -0.1138 0.1818 0.049 Uiso 1 1 calc GR . . . .
C24 C -0.0146(2) 0.39429(18) 0.16261(12) 0.0237(4) Uani 1 1 d . . . . .
C25 C 0.0599(3) 0.3300(2) 0.09542(13) 0.0336(5) Uani 1 1 d . . . . .
H25 H 0.1630 0.2814 0.0903 0.040 Uiso 1 1 calc R . . . .
C26 C -0.0173(3) 0.3368(3) 0.03508(14) 0.0414(6) Uani 1 1 d . . . . .
H26 H 0.0349 0.2943 -0.0101 0.050 Uiso 1 1 calc R . . . .
C27 C -0.1700(3) 0.4059(2) 0.04220(14) 0.0390(6) Uani 1 1 d . . . . .
H27 H -0.2215 0.4097 0.0022 0.047 Uiso 1 1 calc R . . . .
C28 C -0.2466(3) 0.4700(2) 0.10926(15) 0.0379(5) Uani 1 1 d . . . . .
H28 H -0.3502 0.5167 0.1143 0.045 Uiso 1 1 calc R . . . .
C29 C -0.1699(3) 0.4649(2) 0.16917(13) 0.0316(5) Uani 1 1 d . . . . .
H29 H -0.2223 0.5089 0.2139 0.038 Uiso 1 1 calc R . . . .
C30 C 0.1281(2) 0.53288(18) 0.22444(11) 0.0240(4) Uani 1 1 d . . . . .
C31 C 0.2411(3) 0.5440(2) 0.25808(13) 0.0310(4) Uani 1 1 d . . . . .
H31 H 0.2979 0.4778 0.2871 0.037 Uiso 1 1 calc R . . . .
C32 C 0.2695(3) 0.6526(2) 0.24862(14) 0.0380(5) Uani 1 1 d . . . . .
H32 H 0.3445 0.6592 0.2717 0.046 Uiso 1 1 calc R . . . .
C33 C 0.1869(3) 0.7519(2) 0.20487(14) 0.0382(5) Uani 1 1 d . . . . .
H33 H 0.2062 0.8248 0.1985 0.046 Uiso 1 1 calc R . . . .
C34 C 0.0754(3) 0.7412(2) 0.17090(14) 0.0369(5) Uani 1 1 d . . . . .
H34 H 0.0201 0.8072 0.1413 0.044 Uiso 1 1 calc R . . . .
C35 C 0.0447(3) 0.6329(2) 0.18033(13) 0.0296(4) Uani 1 1 d . . . . .
H35 H -0.0309 0.6271 0.1574 0.036 Uiso 1 1 calc R . . . .
C36 C -0.0543(2) 0.42776(18) 0.32116(11) 0.0222(4) Uani 1 1 d . . . . .
C37 C -0.1357(3) 0.3524(2) 0.33530(13) 0.0290(4) Uani 1 1 d . . . . .
H37 H -0.1142 0.2846 0.3028 0.035 Uiso 1 1 calc R . . . .
C38 C -0.2479(3) 0.3766(2) 0.39668(14) 0.0358(5) Uani 1 1 d . . . . .
H38 H -0.3032 0.3269 0.4044 0.043 Uiso 1 1 calc R . . . .
C39 C -0.2775(3) 0.4758(2) 0.44703(13) 0.0355(5) Uani 1 1 d . . . . .
H39 H -0.3517 0.4917 0.4888 0.043 Uiso 1 1 calc R . . . .
C40 C -0.1969(3) 0.5495(2) 0.43453(13) 0.0336(5) Uani 1 1 d . . . . .
H40 H -0.2161 0.6151 0.4684 0.040 Uiso 1 1 calc R . . . .
C41 C -0.0863(2) 0.5276(2) 0.37173(12) 0.0270(4) Uani 1 1 d . . . . .
H41 H -0.0336 0.5794 0.3634 0.032 Uiso 1 1 calc R . . . .


_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 H1 1.65(3) . ?
Ru1 H2 1.77(3) . ?
Ru1 Zn1 2.4828(3) . ?
Ru1 P1 2.3342(5) . ?
Ru1 C1 1.874(2) . ?
Ru1 C3 2.1971(19) . ?
Ru1 C12 2.0753(19) . ?
Zn1 H1 1.85(3) . ?
Zn1 H2 1.80(3) . ?
Zn1 C2 1.946(2) . ?
P1 C24 1.848(2) . ?
P1 C30 1.842(2) . ?
P1 C36 1.835(2) . ?
O1 C1 1.143(3) . ?
N1 C9 1.438(3) . ?
N1 C12 1.370(2) . ?
N1 C13 1.385(3) . ?
N2 C12 1.358(3) . ?
N2 C14 1.391(3) . ?
N2 C15 1.433(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.948(5) . ?
C3 H3B 0.951(5) . ?
C3 C4 1.478(3) . ?
C4 C5 1.399(3) . ?
C4 C9 1.409(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(3) . ?
C6 C7 1.384(3) . ?
C6 C10 1.500(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.406(3) . ?
C8 C9 1.398(3) . ?
C8 C11 1.510(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.339(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(3) . ?
C15 C20 1.401(3) . ?
C16 C17 1.395(3) . ?
C16 C21 1.515(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(3) . ?
C18 C19 1.388(3) . ?
C18 C22 1.510(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(3) . ?
C20 C23 1.504(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.382(3) . ?
C24 C29 1.397(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.396(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.391(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.395(3) . ?
C30 C35 1.400(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.392(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.392(3) . ?
C36 C41 1.399(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.396(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.370(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.394(3) . ?
C41 H41 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
H1 Ru1 H2 91.8(15) . . ?
Zn1 Ru1 H1 48.2(11) . . ?
Zn1 Ru1 H2 46.5(10) . . ?
P1 Ru1 H1 97.7(10) . . ?
P1 Ru1 H2 94.8(9) . . ?
P1 Ru1 Zn1 85.582(14) . . ?
C1 Ru1 H1 85.2(11) . . ?
C1 Ru1 H2 173.5(10) . . ?
C1 Ru1 Zn1 132.03(7) . . ?
C1 Ru1 P1 91.33(6) . . ?
C1 Ru1 C3 98.77(8) . . ?
C1 Ru1 C12 90.29(8) . . ?
C3 Ru1 H1 171.4(11) . . ?
C3 Ru1 H2 83.5(10) . . ?
C3 Ru1 Zn1 129.02(6) . . ?
C3 Ru1 P1 89.87(5) . . ?
C12 Ru1 H1 93.2(10) . . ?
C12 Ru1 H2 84.1(9) . . ?
C12 Ru1 Zn1 101.27(6) . . ?
C12 Ru1 P1 169.10(6) . . ?
C12 Ru1 C3 79.23(7) . . ?
Ru1 Zn1 H1 41.8(9) . . ?
Ru1 Zn1 H2 45.4(10) . . ?
H1 Zn1 H2 84.6(13) . . ?
C2 Zn1 Ru1 165.01(8) . . ?
C2 Zn1 H1 138.9(9) . . ?
C2 Zn1 H2 136.3(10) . . ?
C24 P1 Ru1 119.83(7) . . ?
C30 P1 Ru1 116.49(7) . . ?
C30 P1 C24 101.94(9) . . ?
C36 P1 Ru1 112.50(6) . . ?
C36 P1 C24 100.50(9) . . ?
C36 P1 C30 103.15(9) . . ?
C12 N1 C9 123.33(16) . . ?
C12 N1 C13 111.03(17) . . ?
C13 N1 C9 125.58(17) . . ?
C12 N2 C14 111.47(17) . . ?
C12 N2 C15 124.52(16) . . ?
C14 N2 C15 123.81(18) . . ?
O1 C1 Ru1 174.8(2) . . ?
Zn1 C2 H2A 109.5 . . ?
Zn1 C2 H2B 109.5 . . ?
Zn1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Ru1 C3 H3A 99.6(16) . . ?
Ru1 C3 H3B 116.5(18) . . ?
H3A C3 H3B 108(2) . . ?
C4 C3 Ru1 108.65(13) . . ?
C4 C3 H3A 111.9(16) . . ?
C4 C3 H3B 111.6(18) . . ?
C5 C4 C3 122.14(18) . . ?
C5 C4 C9 117.32(19) . . ?
C9 C4 C3 120.45(19) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.19(19) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C10 120.2(2) . . ?
C7 C6 C5 118.8(2) . . ?
C7 C6 C10 121.0(2) . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.8(2) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C11 118.63(19) . . ?
C9 C8 C7 117.79(19) . . ?
C9 C8 C11 123.6(2) . . ?
C4 C9 N1 117.06(18) . . ?
C8 C9 N1 120.68(18) . . ?
C8 C9 C4 122.03(19) . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 Ru1 124.85(14) . . ?
N2 C12 Ru1 130.98(14) . . ?
N2 C12 N1 103.73(16) . . ?
N1 C13 H13 126.4 . . ?
C14 C13 N1 107.13(17) . . ?
C14 C13 H13 126.4 . . ?
N2 C14 H14 126.7 . . ?
C13 C14 N2 106.62(19) . . ?
C13 C14 H14 126.7 . . ?
C16 C15 N2 119.83(19) . . ?
C16 C15 C20 122.37(19) . . ?
C20 C15 N2 117.80(19) . . ?
C15 C16 C17 117.74(19) . . ?
C15 C16 C21 121.8(2) . . ?
C17 C16 C21 120.4(2) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.7(2) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C22 120.3(2) . . ?
C19 C18 C17 118.6(2) . . ?
C19 C18 C22 121.1(2) . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.7(2) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C23 120.70(19) . . ?
C19 C20 C15 117.8(2) . . ?
C19 C20 C23 121.5(2) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P1 119.10(16) . . ?
C25 C24 C29 118.30(19) . . ?
C29 C24 P1 122.59(17) . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(2) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.5(2) . . ?
C28 C29 H29 119.8 . . ?
C31 C30 P1 118.74(15) . . ?
C31 C30 C35 118.9(2) . . ?
C35 C30 P1 122.34(17) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(2) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.0(2) . . ?
C35 C34 H34 119.5 . . ?
C30 C35 H35 120.1 . . ?
C34 C35 C30 119.8(2) . . ?
C34 C35 H35 120.1 . . ?
C37 C36 P1 118.11(16) . . ?
C37 C36 C41 118.3(2) . . ?
C41 C36 P1 123.50(16) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.3(2) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.7(2) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(2) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(2) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 H41 119.9 . . ?
C40 C41 C36 120.1(2) . . ?
C40 C41 H41 119.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#===end
####################################################################### 
# 
# 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_e17mkw39
_database_code_depnum_ccdc_archive 'CCDC 1882155'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2018-11-30 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;
_audit_creation_date             2017-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H59 N4 O6 Ru Zn, C32 H12 B F24'
_chemical_formula_sum            'C72 H71 B F24 N4 O6 Ru Zn'
_chemical_formula_weight         1721.57
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'yellow-orange block'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9608(4)
_cell_length_b                   13.1449(4)
_cell_length_c                   21.6148(7)
_cell_angle_alpha                94.981(3)
_cell_angle_beta                 91.296(3)
_cell_angle_gamma                97.163(3)
_cell_volume                     3637.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13920
_cell_measurement_temperature    150.00(11)
_cell_measurement_theta_max      30.0410
_cell_measurement_theta_min      3.5840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.561
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33375
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.339
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13744
_reflns_number_total             16641
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         16641
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.117
_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)+(0.0405P)²+5.5931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1096
_refine_special_details          
;
The asymmetric unit in e17mkw39 comprises one cation and one anion. 
Some disorder modelling was necessary in both. In the cation, this 
pertained to 55:45 disorder of C37 and C38 in the THF ligand. Chemically 
equivalent distances involving the partial occupancy atoms were restrained 
to being similar in the final least-squares and some ADP restraints were 
also included for same.
Four of the CF3 groups in the anion were seen to exhibit disorder. 
In particular, the fluorine atoms attached to C47, C56, C63 and C72 
were each modelled over 2 sites, in ratios of 55:45, 60:40, 55:45 and 
75:25, respectively. ADP restraints were applied to all fractional 
occupancy halogens and, within each disordered functionality, the 
C-F and F...F distances were refined subject to similarity restraints.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F18-F16 \\sim F18-F17 \\sim F16-F17 \\sim F17A-F16A \\sim F17A-F18A \\sim
F16A-F18A
 with sigma of 0.02
 C72-F18 \\sim C72-F16 \\sim C72-F17 \\sim C72-F17A \\sim C72-F16A \\sim
C72-F18A
 with sigma of 0.01
 F12-F11 \\sim F12-F10 \\sim F11-F10 \\sim F11A-F12A \\sim F11A-F10A \\sim
F12A-F10A
 with sigma of 0.02
 C56-F12 \\sim C56-F11 \\sim C56-F10 \\sim C56-F11A \\sim C56-F12A \\sim
C56-F10A
 with sigma of 0.01
 F4-F6 \\sim F4-F5 \\sim F6-F5 \\sim F5A-F6A \\sim F5A-F4A \\sim F6A-F4A
 with sigma of 0.02
 C63-F4 \\sim C63-F6 \\sim C63-F5 \\sim C63-F5A \\sim C63-F6A \\sim C63-F4A
 with sigma of 0.01
 F22-F23 \\sim F22-F24 \\sim F23-F24 \\sim F22A-F23A \\sim F22A-F24A \\sim
F23A-F24A
 with sigma of 0.04
 C47-F22 \\sim C47-C43 \\sim C47-F23 \\sim C47-F24 \\sim C47-F22A \\sim
C47-F23A \\sim C47-F24A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F16A \\sim F16 \\sim F17 \\sim F18 \\sim F17A \\sim F18A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.01
F10 \\sim F11 \\sim F12 \\sim F12A \\sim F10A \\sim F11A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.01
F4 \\sim F5 \\sim F6 \\sim F4A \\sim F5A \\sim F6A: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.01
F24A \\sim F22 \\sim F23 \\sim F24 \\sim F22A \\sim F23A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01
Uanis(C37) = Uanis(C37A)
Uanis(C38A) = Uanis(C38)
4. Others
 Fixed Sof: H39A(0.55) H39B(0.55) H39C(0.45) H39D(0.45) C37(0.55) H37A(0.55)
 H37B(0.55) C38(0.55) H38A(0.55) H38B(0.55) F16A(0.25) F24A(0.45) F4(0.7)
 F5(0.7) F6(0.7) F10(0.6) F11(0.6) F12(0.6) F16(0.75) F17(0.75) F18(0.75)
 F22(0.55) F23(0.55) F24(0.55) F22A(0.45) F4A(0.3) F12A(0.4) F5A(0.3)
 F17A(0.25) F6A(0.3) F23A(0.45) F10A(0.4) F11A(0.4) F18A(0.25) C37A(0.45)
 H37C(0.45) H37D(0.45) C38A(0.45) H38C(0.45) H38D(0.45)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C21(H21A,H21B), C22(H22A,H22B), C24(H24A,H24B),
  C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C30(H30A,
 H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
 C36(H36A,H36B), C39(H39A,H39B), C39(H39C,H39D), C37(H37A,H37B), C38(H38A,H38B),
  C37A(H37C,H37D), C38A(H38C,H38D)
5.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C44(H44), C46(H46), C50(H50), C52(H52), C54(H54), C58(H58),
 C60(H60), C62(H62), C66(H66), C68(H68), C70(H70)
5.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.12935(2) 0.64418(2) 0.30179(2) 0.01605(6) Uani 1 1 d . . . . .
Zn1 Zn 0.03246(2) 0.50664(2) 0.23792(2) 0.02143(8) Uani 1 1 d . . . . .
O1 O -0.14939(17) 0.92267(15) 0.33202(10) 0.0295(5) Uani 1 1 d . . . . .
O2 O -0.10362(16) 0.88496(15) 0.17839(9) 0.0278(4) Uani 1 1 d . . . . .
O3 O 0.47409(17) 0.54157(19) 0.41561(11) 0.0407(6) Uani 1 1 d . . . . .
O4 O 0.47052(17) 0.43740(19) 0.26643(11) 0.0381(5) Uani 1 1 d . . . . .
O5 O 0.00413(17) 0.51600(17) 0.38507(10) 0.0346(5) Uani 1 1 d . . . . .
O6 O 0.24073(16) 0.77891(15) 0.28301(10) 0.0308(5) Uani 1 1 d . . . . .
N1 N -0.04090(17) 0.79696(17) 0.32263(10) 0.0196(4) Uani 1 1 d . . . . .
N2 N -0.01178(17) 0.77402(16) 0.22694(10) 0.0178(4) Uani 1 1 d . . . . .
N3 N 0.32414(18) 0.57967(19) 0.36950(11) 0.0254(5) Uani 1 1 d . . . . .
N4 N 0.32078(18) 0.51376(19) 0.27628(11) 0.0242(5) Uani 1 1 d . . . . .
C1 C 0.01346(19) 0.73862(19) 0.28258(11) 0.0164(5) Uani 1 1 d . . . . .
C2 C -0.0955(2) 0.8645(2) 0.29308(13) 0.0238(6) Uani 1 1 d . . . . .
C3 C -0.0774(2) 0.8503(2) 0.23296(13) 0.0221(5) Uani 1 1 d . . . . .
C4 C -0.1050(2) 0.9116(2) 0.39282(13) 0.0280(6) Uani 1 1 d . . . . .
H4A H -0.1566 0.9177 0.4243 0.034 Uiso 1 1 calc R . . . .
H4B H -0.0464 0.9643 0.4031 0.034 Uiso 1 1 calc R . . . .
C5 C -0.0248(3) 0.8536(2) 0.13702(14) 0.0283(6) Uani 1 1 d . . . . .
H5A H 0.0353 0.9058 0.1392 0.034 Uiso 1 1 calc R . . . .
H5B H -0.0520 0.8425 0.0945 0.034 Uiso 1 1 calc R . . . .
C6 C -0.0692(2) 0.8035(2) 0.38911(12) 0.0217(5) Uani 1 1 d . . . . .
C7 C -0.1590(2) 0.7197(2) 0.39804(12) 0.0227(5) Uani 1 1 d . . . . .
H7A H -0.1370 0.6527 0.3871 0.027 Uiso 1 1 calc R . . . .
H7B H -0.2169 0.7273 0.3703 0.027 Uiso 1 1 calc R . . . .
C8 C -0.1949(2) 0.7251(2) 0.46500(14) 0.0308(7) Uani 1 1 d . . . . .
H8A H -0.2269 0.7874 0.4739 0.037 Uiso 1 1 calc R . . . .
H8B H -0.2468 0.6667 0.4699 0.037 Uiso 1 1 calc R . . . .
C9 C -0.1039(3) 0.7245(3) 0.51102(14) 0.0370(7) Uani 1 1 d . . . . .
H9A H -0.0771 0.6587 0.5055 0.044 Uiso 1 1 calc R . . . .
H9B H -0.1278 0.7332 0.5531 0.044 Uiso 1 1 calc R . . . .
C10 C -0.0171(3) 0.8109(3) 0.50125(14) 0.0340(7) Uani 1 1 d . . . . .
H10A H 0.0405 0.8084 0.5302 0.041 Uiso 1 1 calc R . . . .
H10B H -0.0426 0.8769 0.5094 0.041 Uiso 1 1 calc R . . . .
C11 C 0.0207(2) 0.8005(2) 0.43456(13) 0.0269(6) Uani 1 1 d . . . . .
H11A H 0.0751 0.8563 0.4290 0.032 Uiso 1 1 calc R . . . .
H11B H 0.0493 0.7360 0.4269 0.032 Uiso 1 1 calc R . . . .
C12 C 0.0052(2) 0.7518(2) 0.15940(12) 0.0211(5) Uani 1 1 d . . . . .
C13 C -0.0718(2) 0.6600(2) 0.13269(13) 0.0248(6) Uani 1 1 d . . . . .
H13A H -0.0629 0.6008 0.1552 0.030 Uiso 1 1 calc R . . . .
H13B H -0.1422 0.6760 0.1386 0.030 Uiso 1 1 calc R . . . .
C14 C -0.0570(3) 0.6331(3) 0.06382(14) 0.0343(7) Uani 1 1 d . . . . .
H14A H -0.1021 0.5705 0.0498 0.041 Uiso 1 1 calc R . . . .
H14B H -0.0766 0.6880 0.0405 0.041 Uiso 1 1 calc R . . . .
C15 C 0.0553(3) 0.6180(3) 0.05115(15) 0.0385(8) Uani 1 1 d . . . . .
H15A H 0.0722 0.5577 0.0702 0.046 Uiso 1 1 calc R . . . .
H15B H 0.0633 0.6059 0.0067 0.046 Uiso 1 1 calc R . . . .
C16 C 0.1301(3) 0.7112(3) 0.07654(14) 0.0356(7) Uani 1 1 d . . . . .
H16A H 0.1180 0.7698 0.0543 0.043 Uiso 1 1 calc R . . . .
H16B H 0.2010 0.6976 0.0696 0.043 Uiso 1 1 calc R . . . .
C17 C 0.1170(2) 0.7374(2) 0.14574(13) 0.0257(6) Uani 1 1 d . . . . .
H17A H 0.1376 0.6825 0.1686 0.031 Uiso 1 1 calc R . . . .
H17B H 0.1622 0.8002 0.1596 0.031 Uiso 1 1 calc R . . . .
C18 C 0.2624(2) 0.5684(2) 0.31623(12) 0.0205(5) Uani 1 1 d . . . . .
C19 C 0.4146(2) 0.5348(2) 0.36273(15) 0.0314(7) Uani 1 1 d . . . . .
C20 C 0.4125(2) 0.4931(3) 0.30452(15) 0.0318(7) Uani 1 1 d . . . . .
C21 C 0.4329(3) 0.6204(3) 0.45579(17) 0.0403(8) Uani 1 1 d . . . . .
H21A H 0.4701 0.6877 0.4507 0.048 Uiso 1 1 calc R . . . .
H21B H 0.4399 0.6068 0.4990 0.048 Uiso 1 1 calc R . . . .
C22 C 0.4322(2) 0.4526(3) 0.20496(16) 0.0348(7) Uani 1 1 d . . . . .
H22A H 0.4414 0.3944 0.1758 0.042 Uiso 1 1 calc R . . . .
H22B H 0.4688 0.5145 0.1904 0.042 Uiso 1 1 calc R . . . .
C23 C 0.3151(2) 0.4630(2) 0.21163(13) 0.0255(6) Uani 1 1 d . . . . .
C24 C 0.2495(2) 0.3578(2) 0.20841(14) 0.0299(6) Uani 1 1 d . . . . .
H24A H 0.1789 0.3666 0.2196 0.036 Uiso 1 1 calc R . . . .
H24B H 0.2775 0.3164 0.2382 0.036 Uiso 1 1 calc R . . . .
C25 C 0.2480(3) 0.3017(3) 0.14345(16) 0.0411(8) Uani 1 1 d . . . . .
H25A H 0.3166 0.2827 0.1351 0.049 Uiso 1 1 calc R . . . .
H25B H 0.1996 0.2389 0.1419 0.049 Uiso 1 1 calc R . . . .
C26 C 0.2163(3) 0.3675(3) 0.09345(16) 0.0485(9) Uani 1 1 d . . . . .
H26A H 0.2241 0.3321 0.0529 0.058 Uiso 1 1 calc R . . . .
H26B H 0.1436 0.3765 0.0975 0.058 Uiso 1 1 calc R . . . .
C27 C 0.2807(3) 0.4716(3) 0.09782(15) 0.0442(9) Uani 1 1 d . . . . .
H27A H 0.2545 0.5127 0.0673 0.053 Uiso 1 1 calc R . . . .
H27B H 0.3521 0.4632 0.0883 0.053 Uiso 1 1 calc R . . . .
C28 C 0.2780(3) 0.5281(3) 0.16284(14) 0.0341(7) Uani 1 1 d . . . . .
H28A H 0.3224 0.5935 0.1647 0.041 Uiso 1 1 calc R . . . .
H28B H 0.2076 0.5419 0.1712 0.041 Uiso 1 1 calc R . . . .
C29 C 0.3164(2) 0.6161(2) 0.43606(14) 0.0283(6) Uani 1 1 d . . . . .
C30 C 0.2486(3) 0.5340(2) 0.46828(14) 0.0333(7) Uani 1 1 d . . . . .
H30A H 0.1800 0.5219 0.4482 0.040 Uiso 1 1 calc R . . . .
H30B H 0.2789 0.4700 0.4637 0.040 Uiso 1 1 calc R . . . .
C31 C 0.2386(3) 0.5661(3) 0.53717(15) 0.0449(9) Uani 1 1 d . . . . .
H31A H 0.1908 0.5149 0.5552 0.054 Uiso 1 1 calc R . . . .
H31B H 0.3059 0.5696 0.5584 0.054 Uiso 1 1 calc R . . . .
C32 C 0.1991(3) 0.6705(3) 0.54620(17) 0.0511(10) Uani 1 1 d . . . . .
H32A H 0.1287 0.6648 0.5289 0.061 Uiso 1 1 calc R . . . .
H32B H 0.1972 0.6913 0.5903 0.061 Uiso 1 1 calc R . . . .
C33 C 0.2678(3) 0.7518(3) 0.51517(18) 0.0499(10) Uani 1 1 d . . . . .
H33A H 0.3361 0.7628 0.5356 0.060 Uiso 1 1 calc R . . . .
H33B H 0.2383 0.8163 0.5200 0.060 Uiso 1 1 calc R . . . .
C34 C 0.2790(3) 0.7210(2) 0.44554(15) 0.0339(7) Uani 1 1 d . . . . .
H34A H 0.2123 0.7192 0.4238 0.041 Uiso 1 1 calc R . . . .
H34B H 0.3282 0.7719 0.4283 0.041 Uiso 1 1 calc R . . . .
C35 C 0.0508(2) 0.5624(2) 0.35113(12) 0.0194(5) Uani 1 1 d . . . . .
C36 C 0.2222(3) 0.8855(2) 0.29580(17) 0.0386(8) Uani 1 1 d . . . . .
H36A H 0.2271 0.9056 0.3401 0.046 Uiso 1 1 calc R . . . .
H36B H 0.1538 0.8952 0.2801 0.046 Uiso 1 1 calc R . . . .
C39 C 0.3057(4) 0.9474(3) 0.2628(2) 0.0625(12) Uani 1 1 d . . . . .
H39A H 0.2759 0.9765 0.2279 0.075 Uiso 0.55 1 calc R . P A 1
H39B H 0.3411 1.0030 0.2909 0.075 Uiso 0.55 1 calc R . P A 1
H39C H 0.3214 1.0171 0.2823 0.075 Uiso 0.45 1 calc R . P B 2
H39D H 0.2873 0.9493 0.2192 0.075 Uiso 0.45 1 calc R . P B 2
C40 C -0.0440(2) 0.3949(2) 0.18349(15) 0.0317(7) Uani 1 1 d . . . . .
H40A H -0.0573 0.4189 0.1437 0.048 Uiso 1 1 calc GR . . . .
H40B H -0.1089 0.3723 0.2016 0.048 Uiso 1 1 calc GR . . . .
H40C H -0.0036 0.3385 0.1784 0.048 Uiso 1 1 calc GR . . . .
C37 C 0.3536(9) 0.7845(10) 0.2790(3) 0.0345(17) Uani 0.55 1 d . . P C 1
H37A H 0.3735 0.7220 0.2580 0.041 Uiso 0.55 1 calc R . P C 1
H37B H 0.3878 0.7968 0.3198 0.041 Uiso 0.55 1 calc R . P C 1
C38 C 0.3791(7) 0.8756(8) 0.2411(4) 0.0495(16) Uani 0.55 1 d . . P C 1
H38A H 0.4506 0.9066 0.2490 0.059 Uiso 0.55 1 calc R . P C 1
H38B H 0.3683 0.8550 0.1970 0.059 Uiso 0.55 1 calc R . P C 1
F16A F 0.7529(11) 0.6174(6) 0.2536(4) 0.069(2) Uani 0.25 1 d D U P D 2
F24A F 0.4431(6) 0.3214(5) 0.3986(3) 0.0618(18) Uani 0.45 1 d D U P E 2
F1 F 0.3384(2) 0.09227(19) 0.05029(15) 0.0841(10) Uani 1 1 d . . . . .
F2 F 0.2596(2) -0.0211(4) 0.09894(19) 0.1300(17) Uani 1 1 d . . . . .
F3 F 0.3176(3) -0.0609(3) 0.01290(17) 0.1140(14) Uani 1 1 d . . . . .
F7 F 0.90946(17) 0.0375(2) 0.04171(9) 0.0578(7) Uani 1 1 d . . . . .
F8 F 0.9715(2) 0.19600(18) 0.05301(10) 0.0657(7) Uani 1 1 d . . . . .
F9 F 1.06325(15) 0.08143(18) 0.07750(9) 0.0443(5) Uani 1 1 d . . . . .
F13 F 0.6583(2) 0.33892(18) 0.01090(9) 0.0579(6) Uani 1 1 d . . . . .
F14 F 0.6540(3) 0.49581(18) 0.04116(10) 0.1027(13) Uani 1 1 d . . . . .
F15 F 0.5219(2) 0.3910(4) 0.04020(12) 0.1150(15) Uani 1 1 d . . . . .
F19 F 0.67110(18) -0.03138(19) 0.45443(11) 0.0574(6) Uani 1 1 d . . . . .
F20 F 0.51471(17) -0.10407(18) 0.43857(12) 0.0600(7) Uani 1 1 d . . . . .
F21 F 0.63215(18) -0.14041(16) 0.37545(11) 0.0543(6) Uani 1 1 d . . . . .
F4 F 0.5240(3) -0.3097(2) 0.1103(2) 0.0699(12) Uani 0.7 1 d D U P F 1
F5 F 0.6476(6) -0.2500(4) 0.0575(3) 0.114(2) Uani 0.7 1 d D U P F 1
F6 F 0.6680(4) -0.2493(4) 0.1550(2) 0.0796(15) Uani 0.7 1 d D U P F 1
F10 F 1.0826(4) 0.0749(3) 0.3122(3) 0.0659(15) Uani 0.6 1 d D U P G 1
F11 F 1.0993(5) 0.2368(4) 0.3083(4) 0.0643(19) Uani 0.6 1 d D U P G 1
F12 F 0.9807(6) 0.1620(6) 0.3600(3) 0.061(2) Uani 0.6 1 d D U P G 1
F16 F 0.8176(2) 0.5716(3) 0.26601(17) 0.0583(10) Uani 0.75 1 d D U P D 1
F17 F 0.6642(3) 0.6053(2) 0.26575(14) 0.0539(8) Uani 0.75 1 d D U P D 1
F18 F 0.7074(3) 0.5029(2) 0.32799(13) 0.0517(10) Uani 0.75 1 d D U P D 1
F22 F 0.3448(8) 0.2655(7) 0.3375(4) 0.054(2) Uani 0.55 1 d D U P E 1
F23 F 0.3072(4) 0.1588(4) 0.4028(3) 0.0584(14) Uani 0.55 1 d D U P E 1
F24 F 0.4164(5) 0.2911(6) 0.4268(3) 0.079(2) Uani 0.55 1 d D U P E 1
C41 C 0.6037(2) 0.1222(2) 0.28239(13) 0.0206(5) Uani 1 1 d . . . . .
C42 C 0.5262(2) 0.1795(2) 0.30492(12) 0.0214(5) Uani 1 1 d . . . . .
H42 H 0.5084 0.2327 0.2827 0.026 Uiso 1 1 calc R . . . .
C43 C 0.4746(2) 0.1600(2) 0.35927(13) 0.0244(6) Uani 1 1 d D . . . .
C44 C 0.4983(2) 0.0808(2) 0.39350(14) 0.0277(6) Uani 1 1 d . . . . .
H44 H 0.4639 0.0672 0.4297 0.033 Uiso 1 1 calc R . . . .
C45 C 0.5741(2) 0.0229(2) 0.37228(14) 0.0289(6) Uani 1 1 d . . . . .
C46 C 0.6261(2) 0.0425(2) 0.31811(14) 0.0259(6) Uani 1 1 d . . . . .
H46 H 0.6769 0.0020 0.3052 0.031 Uiso 1 1 calc R . . . .
C47 C 0.3922(3) 0.2220(3) 0.38129(14) 0.0352(7) Uani 1 1 d D . . . .
C48 C 0.5985(3) -0.0628(3) 0.40928(17) 0.0401(8) Uani 1 1 d . . . . .
C49 C 0.7789(2) 0.12701(18) 0.21030(12) 0.0173(5) Uani 1 1 d . . . . .
C50 C 0.8494(2) 0.13939(19) 0.26086(12) 0.0197(5) Uani 1 1 d . . . . .
H50 H 0.8248 0.1477 0.3008 0.024 Uiso 1 1 calc R . . . .
C51 C 0.9557(2) 0.1397(2) 0.25299(12) 0.0201(5) Uani 1 1 d . . . . .
C52 C 0.9960(2) 0.1276(2) 0.19468(12) 0.0197(5) Uani 1 1 d . . . . .
H52 H 1.0670 0.1271 0.1897 0.024 Uiso 1 1 calc R . . . .
C53 C 0.9272(2) 0.11624(19) 0.14366(12) 0.0190(5) Uani 1 1 d . . . . .
C54 C 0.8218(2) 0.11643(19) 0.15145(12) 0.0186(5) Uani 1 1 d . . . . .
H54 H 0.7776 0.1093 0.1164 0.022 Uiso 1 1 calc R . . . .
C55 C 0.9676(2) 0.1078(2) 0.07937(13) 0.0275(6) Uani 1 1 d . . . . .
C56 C 1.0304(2) 0.1567(2) 0.30748(13) 0.0316(7) Uani 1 1 d D . . . .
C57 C 0.5883(2) 0.0478(2) 0.16627(13) 0.0220(5) Uani 1 1 d . . . . .
C58 C 0.6209(2) -0.0496(2) 0.15579(14) 0.0275(6) Uani 1 1 d . . . . .
H58 H 0.6828 -0.0614 0.1749 0.033 Uiso 1 1 calc R . . . .
C59 C 0.5650(3) -0.1290(2) 0.11822(17) 0.0367(7) Uani 1 1 d . . . . .
C60 C 0.4736(3) -0.1143(2) 0.08745(17) 0.0398(8) Uani 1 1 d . . . . .
H60 H 0.4368 -0.1669 0.0612 0.048 Uiso 1 1 calc R . . . .
C61 C 0.4390(2) -0.0193(2) 0.09689(16) 0.0327(7) Uani 1 1 d . . . . .
C62 C 0.4939(2) 0.0599(2) 0.13640(14) 0.0263(6) Uani 1 1 d . . . . .
H62 H 0.4672 0.1223 0.1431 0.032 Uiso 1 1 calc R . . . .
C63 C 0.6026(3) -0.2323(3) 0.11014(19) 0.0571(12) Uani 1 1 d D . . . .
C64 C 0.3395(3) -0.0013(3) 0.0655(2) 0.0475(10) Uani 1 1 d . . . . .
C65 C 0.65102(19) 0.25519(19) 0.19451(12) 0.0178(5) Uani 1 1 d . . . . .
C66 C 0.6346(2) 0.2796(2) 0.13392(12) 0.0192(5) Uani 1 1 d . . . . .
H66 H 0.6151 0.2266 0.1029 0.023 Uiso 1 1 calc R . . . .
C67 C 0.6464(2) 0.3810(2) 0.11837(12) 0.0198(5) Uani 1 1 d . . . . .
C68 C 0.6749(2) 0.4625(2) 0.16257(12) 0.0199(5) Uani 1 1 d . . . . .
H68 H 0.6829 0.5300 0.1519 0.024 Uiso 1 1 calc R . . . .
C69 C 0.6912(2) 0.4405(2) 0.22324(12) 0.0192(5) Uani 1 1 d . . . . .
C70 C 0.68028(19) 0.3394(2) 0.23858(12) 0.0183(5) Uani 1 1 d . . . . .
H70 H 0.6929 0.3269 0.2796 0.022 Uiso 1 1 calc R . . . .
C71 C 0.6240(3) 0.4020(2) 0.05297(14) 0.0343(7) Uani 1 1 d . . . . .
C72 C 0.7233(2) 0.5275(2) 0.27186(13) 0.0272(6) Uani 1 1 d D . . . .
B02S B 0.6543(2) 0.1375(2) 0.21441(14) 0.0187(6) Uani 1 1 d . . . . .
F22A F 0.3271(10) 0.2346(9) 0.3381(6) 0.056(3) Uani 0.45 1 d D U P E 2
F4A F 0.5505(9) -0.2968(8) 0.0691(6) 0.102(3) Uani 0.3 1 d D U P F 2
F12A F 1.0626(8) 0.2563(5) 0.3182(6) 0.077(4) Uani 0.4 1 d D U P G 2
F5A F 0.6982(6) -0.2204(8) 0.0853(6) 0.092(3) Uani 0.3 1 d D U P F 2
F17A F 0.6650(8) 0.5383(9) 0.3190(5) 0.067(3) Uani 0.25 1 d D U P D 2
F6A F 0.6174(10) -0.2685(10) 0.1634(4) 0.096(3) Uani 0.3 1 d D U P F 2
F23A F 0.3535(6) 0.1962(6) 0.4321(3) 0.075(2) Uani 0.45 1 d D U P E 2
F10A F 0.9977(9) 0.1273(8) 0.3598(4) 0.063(3) Uani 0.4 1 d D U P G 2
F11A F 1.1199(5) 0.1184(7) 0.2975(4) 0.072(2) Uani 0.4 1 d D U P G 2
F18A F 0.8126(7) 0.5083(8) 0.3026(5) 0.066(2) Uani 0.25 1 d D U P D 2
C37A C 0.3426(12) 0.7776(13) 0.2542(5) 0.0345(17) Uani 0.45 1 d . . P C 2
H37C H 0.3345 0.7640 0.2095 0.041 Uiso 0.45 1 calc R . P C 2
H37D H 0.3803 0.7258 0.2704 0.041 Uiso 0.45 1 calc R . P C 2
C38A C 0.3971(8) 0.8831(9) 0.2719(5) 0.0495(16) Uani 0.45 1 d . . P C 2
H38C H 0.4536 0.9010 0.2446 0.059 Uiso 0.45 1 calc R . P C 2
H38D H 0.4235 0.8910 0.3147 0.059 Uiso 0.45 1 calc R . P C 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 Zn1 2.3819(4) . ?
Ru1 O6 2.2134(19) . ?
Ru1 C1 2.120(3) . ?
Ru1 C18 2.127(3) . ?
Ru1 C35 1.818(3) . ?
Zn1 C35 2.490(3) . ?
Zn1 C40 1.952(3) . ?
O1 C2 1.352(3) . ?
O1 C4 1.449(3) . ?
O2 C3 1.352(3) . ?
O2 C5 1.448(4) . ?
O3 C19 1.354(4) . ?
O3 C21 1.454(4) . ?
O4 C20 1.356(4) . ?
O4 C22 1.447(4) . ?
O5 C35 1.132(3) . ?
O6 C36 1.454(4) . ?
O6 C37 1.461(12) . ?
O6 C37A 1.473(16) . ?
N1 C1 1.371(3) . ?
N1 C2 1.390(3) . ?
N1 C6 1.489(3) . ?
N2 C1 1.374(3) . ?
N2 C3 1.393(3) . ?
N2 C12 1.490(3) . ?
N3 C18 1.374(3) . ?
N3 C19 1.382(4) . ?
N3 C29 1.486(4) . ?
N4 C18 1.375(3) . ?
N4 C20 1.392(4) . ?
N4 C23 1.492(4) . ?
C2 C3 1.327(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C6 1.546(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C12 1.552(4) . ?
C6 C7 1.527(4) . ?
C6 C11 1.513(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.529(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.527(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.528(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.533(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.529(4) . ?
C12 C17 1.517(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.522(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.521(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.519(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.524(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 C20 1.327(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C29 1.553(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.548(4) . ?
C23 C24 1.525(4) . ?
C23 C28 1.521(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.527(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.522(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.505(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.535(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.531(4) . ?
C29 C34 1.517(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.525(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.522(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.517(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.539(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C39 1.502(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C39 H39D 0.9700 . ?
C39 C38 1.477(11) . ?
C39 C38A 1.556(13) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.515(14) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
F16A C72 1.295(6) . ?
F24A C47 1.403(7) . ?
F1 C64 1.302(4) . ?
F2 C64 1.290(5) . ?
F3 C64 1.327(5) . ?
F7 C55 1.324(4) . ?
F8 C55 1.332(4) . ?
F9 C55 1.329(3) . ?
F13 C71 1.301(4) . ?
F14 C71 1.295(4) . ?
F15 C71 1.333(4) . ?
F19 C48 1.342(4) . ?
F20 C48 1.348(4) . ?
F21 C48 1.327(4) . ?
F4 C63 1.347(4) . ?
F5 C63 1.306(5) . ?
F6 C63 1.326(5) . ?
F10 C56 1.350(5) . ?
F11 C56 1.291(5) . ?
F12 C56 1.319(5) . ?
F16 C72 1.300(3) . ?
F17 C72 1.364(4) . ?
F18 C72 1.297(4) . ?
F22 C47 1.325(8) . ?
F23 C47 1.407(5) . ?
F24 C47 1.284(6) . ?
C41 C42 1.401(4) . ?
C41 C46 1.408(4) . ?
C41 B02S 1.640(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.392(4) . ?
C43 C44 1.389(4) . ?
C43 C47 1.485(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.379(4) . ?
C45 C46 1.391(4) . ?
C45 C48 1.498(4) . ?
C46 H46 0.9300 . ?
C47 F22A 1.278(9) . ?
C47 F23A 1.272(6) . ?
C49 C50 1.394(4) . ?
C49 C54 1.402(4) . ?
C49 B02S 1.642(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.391(4) . ?
C51 C52 1.379(4) . ?
C51 C56 1.491(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.388(4) . ?
C53 C54 1.380(4) . ?
C53 C55 1.496(4) . ?
C54 H54 0.9300 . ?
C56 F12A 1.323(6) . ?
C56 F10A 1.290(6) . ?
C56 F11A 1.336(6) . ?
C57 C58 1.399(4) . ?
C57 C62 1.403(4) . ?
C57 B02S 1.643(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.383(4) . ?
C59 C60 1.388(5) . ?
C59 C63 1.497(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.380(5) . ?
C61 C62 1.397(4) . ?
C61 C64 1.498(4) . ?
C62 H62 0.9300 . ?
C63 F4A 1.288(6) . ?
C63 F5A 1.358(7) . ?
C63 F6A 1.303(7) . ?
C65 C66 1.393(4) . ?
C65 C70 1.404(4) . ?
C65 B02S 1.647(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.393(4) . ?
C67 C68 1.380(4) . ?
C67 C71 1.493(4) . ?
C68 H68 0.9300 . ?
C68 C69 1.384(4) . ?
C69 C70 1.389(4) . ?
C69 C72 1.496(4) . ?
C70 H70 0.9300 . ?
C72 F17A 1.290(6) . ?
C72 F18A 1.383(6) . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C37A C38A 1.490(19) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?

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
O6 Ru1 Zn1 134.11(6) . . ?
C1 Ru1 Zn1 88.92(7) . . ?
C1 Ru1 O6 84.94(9) . . ?
C1 Ru1 C18 170.97(10) . . ?
C18 Ru1 Zn1 96.45(7) . . ?
C18 Ru1 O6 86.12(9) . . ?
C35 Ru1 Zn1 71.28(8) . . ?
C35 Ru1 O6 154.59(10) . . ?
C35 Ru1 C1 96.25(10) . . ?
C35 Ru1 C18 92.35(11) . . ?
Ru1 Zn1 C35 43.75(6) . . ?
C40 Zn1 Ru1 178.22(10) . . ?
C40 Zn1 C35 137.95(12) . . ?
C2 O1 C4 103.6(2) . . ?
C3 O2 C5 103.5(2) . . ?
C19 O3 C21 103.8(2) . . ?
C20 O4 C22 103.3(2) . . ?
C36 O6 Ru1 124.41(18) . . ?
C36 O6 C37 104.3(6) . . ?
C36 O6 C37A 108.5(7) . . ?
C37 O6 Ru1 127.6(5) . . ?
C37A O6 Ru1 127.1(7) . . ?
C1 N1 C2 113.2(2) . . ?
C1 N1 C6 138.9(2) . . ?
C2 N1 C6 107.5(2) . . ?
C1 N2 C3 113.3(2) . . ?
C1 N2 C12 139.1(2) . . ?
C3 N2 C12 107.6(2) . . ?
C18 N3 C19 113.4(2) . . ?
C18 N3 C29 137.8(2) . . ?
C19 N3 C29 108.3(2) . . ?
C18 N4 C20 112.4(2) . . ?
C18 N4 C23 140.0(2) . . ?
C20 N4 C23 107.4(2) . . ?
N1 C1 Ru1 129.78(18) . . ?
N1 C1 N2 100.7(2) . . ?
N2 C1 Ru1 128.38(18) . . ?
O1 C2 N1 113.9(2) . . ?
C3 C2 O1 139.5(3) . . ?
C3 C2 N1 106.6(2) . . ?
O2 C3 N2 113.8(2) . . ?
C2 C3 O2 140.0(3) . . ?
C2 C3 N2 106.2(2) . . ?
O1 C4 H4A 110.5 . . ?
O1 C4 H4B 110.5 . . ?
O1 C4 C6 106.3(2) . . ?
H4A C4 H4B 108.7 . . ?
C6 C4 H4A 110.5 . . ?
C6 C4 H4B 110.5 . . ?
O2 C5 H5A 110.5 . . ?
O2 C5 H5B 110.5 . . ?
O2 C5 C12 105.9(2) . . ?
H5A C5 H5B 108.7 . . ?
C12 C5 H5A 110.5 . . ?
C12 C5 H5B 110.5 . . ?
N1 C6 C4 97.8(2) . . ?
N1 C6 C7 109.2(2) . . ?
N1 C6 C11 114.5(2) . . ?
C7 C6 C4 111.9(2) . . ?
C11 C6 C4 111.0(2) . . ?
C11 C6 C7 111.7(2) . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C6 C7 C8 111.8(2) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.2(3) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 C10 110.7(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 C11 110.7(2) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C6 C11 C10 109.7(2) . . ?
C6 C11 H11A 109.7 . . ?
C6 C11 H11B 109.7 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N2 C12 C5 98.1(2) . . ?
N2 C12 C13 109.9(2) . . ?
N2 C12 C17 112.9(2) . . ?
C13 C12 C5 110.7(2) . . ?
C17 C12 C5 112.1(2) . . ?
C17 C12 C13 112.4(2) . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 C12 112.1(2) . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.4(2) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.4(3) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C15 C16 C17 111.7(3) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C12 C17 C16 111.2(2) . . ?
C12 C17 H17A 109.4 . . ?
C12 C17 H17B 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N3 C18 Ru1 125.7(2) . . ?
N3 C18 N4 101.0(2) . . ?
N4 C18 Ru1 132.41(19) . . ?
O3 C19 N3 114.0(3) . . ?
C20 C19 O3 139.6(3) . . ?
C20 C19 N3 106.4(3) . . ?
O4 C20 N4 113.6(3) . . ?
C19 C20 O4 139.5(3) . . ?
C19 C20 N4 106.9(3) . . ?
O3 C21 H21A 110.5 . . ?
O3 C21 H21B 110.5 . . ?
O3 C21 C29 106.3(2) . . ?
H21A C21 H21B 108.7 . . ?
C29 C21 H21A 110.5 . . ?
C29 C21 H21B 110.5 . . ?
O4 C22 H22A 110.6 . . ?
O4 C22 H22B 110.6 . . ?
O4 C22 C23 105.7(2) . . ?
H22A C22 H22B 108.7 . . ?
C23 C22 H22A 110.6 . . ?
C23 C22 H22B 110.6 . . ?
N4 C23 C22 98.2(2) . . ?
N4 C23 C24 110.6(2) . . ?
N4 C23 C28 114.2(2) . . ?
C24 C23 C22 111.5(2) . . ?
C28 C23 C22 110.7(2) . . ?
C28 C23 C24 111.1(3) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C23 C24 C25 111.5(3) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 C24 112.1(3) . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 C25 112.1(3) . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C28 111.6(3) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C23 C28 C27 110.1(3) . . ?
C23 C28 H28A 109.6 . . ?
C23 C28 H28B 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
N3 C29 C21 98.2(2) . . ?
N3 C29 C30 109.2(2) . . ?
N3 C29 C34 113.1(2) . . ?
C30 C29 C21 111.2(3) . . ?
C34 C29 C21 111.9(3) . . ?
C34 C29 C30 112.4(3) . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 C29 111.9(3) . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 C30 110.6(3) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.5(3) . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C32 C33 C34 112.1(3) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C29 C34 C33 110.5(3) . . ?
C29 C34 H34A 109.6 . . ?
C29 C34 H34B 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
Ru1 C35 Zn1 64.96(8) . . ?
O5 C35 Ru1 175.5(2) . . ?
O5 C35 Zn1 119.6(2) . . ?
O6 C36 H36A 110.7 . . ?
O6 C36 H36B 110.7 . . ?
O6 C36 C39 105.3(3) . . ?
H36A C36 H36B 108.8 . . ?
C39 C36 H36A 110.7 . . ?
C39 C36 H36B 110.7 . . ?
C36 C39 H39A 110.4 . . ?
C36 C39 H39B 110.4 . . ?
C36 C39 H39C 111.8 . . ?
C36 C39 H39D 111.8 . . ?
C36 C39 C38A 99.8(5) . . ?
H39A C39 H39B 108.6 . . ?
H39C C39 H39D 109.5 . . ?
C38 C39 C36 106.5(4) . . ?
C38 C39 H39A 110.4 . . ?
C38 C39 H39B 110.4 . . ?
C38A C39 H39C 111.8 . . ?
C38A C39 H39D 111.8 . . ?
Zn1 C40 H40A 109.5 . . ?
Zn1 C40 H40B 109.5 . . ?
Zn1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 C37 H37A 111.4 . . ?
O6 C37 H37B 111.4 . . ?
O6 C37 C38 102.1(8) . . ?
H37A C37 H37B 109.2 . . ?
C38 C37 H37A 111.4 . . ?
C38 C37 H37B 111.4 . . ?
C39 C38 C37 103.7(7) . . ?
C39 C38 H38A 111.0 . . ?
C39 C38 H38B 111.0 . . ?
C37 C38 H38A 111.0 . . ?
C37 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
C42 C41 C46 115.7(2) . . ?
C42 C41 B02S 121.8(2) . . ?
C46 C41 B02S 122.0(2) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 C41 122.6(2) . . ?
C43 C42 H42 118.7 . . ?
C42 C43 C47 120.9(2) . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 C47 118.6(3) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 C43 118.2(3) . . ?
C45 C44 H44 120.9 . . ?
C44 C45 C46 121.5(3) . . ?
C44 C45 C48 117.8(3) . . ?
C46 C45 C48 120.8(3) . . ?
C41 C46 H46 119.2 . . ?
C45 C46 C41 121.6(3) . . ?
C45 C46 H46 119.2 . . ?
F24A C47 C43 105.7(4) . . ?
F22 C47 F23 100.3(5) . . ?
F22 C47 C43 115.1(6) . . ?
F23 C47 C43 111.0(3) . . ?
F24 C47 F22 107.5(6) . . ?
F24 C47 F23 103.8(4) . . ?
F24 C47 C43 117.3(4) . . ?
F22A C47 F24A 104.4(6) . . ?
F22A C47 C43 113.1(8) . . ?
F23A C47 F24A 102.3(5) . . ?
F23A C47 C43 113.6(4) . . ?
F23A C47 F22A 116.1(8) . . ?
F19 C48 F20 105.2(3) . . ?
F19 C48 C45 112.6(3) . . ?
F20 C48 C45 112.1(3) . . ?
F21 C48 F19 106.6(3) . . ?
F21 C48 F20 106.0(3) . . ?
F21 C48 C45 113.8(3) . . ?
C50 C49 C54 116.0(2) . . ?
C50 C49 B02S 125.1(2) . . ?
C54 C49 B02S 118.5(2) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 C49 121.6(2) . . ?
C51 C50 H50 119.2 . . ?
C50 C51 C56 120.9(2) . . ?
C52 C51 C50 121.4(2) . . ?
C52 C51 C56 117.7(2) . . ?
C51 C52 H52 121.0 . . ?
C51 C52 C53 117.9(2) . . ?
C53 C52 H52 121.0 . . ?
C52 C53 C55 119.9(2) . . ?
C54 C53 C52 120.7(2) . . ?
C54 C53 C55 119.3(2) . . ?
C49 C54 H54 118.8 . . ?
C53 C54 C49 122.4(2) . . ?
C53 C54 H54 118.8 . . ?
F7 C55 F8 106.6(3) . . ?
F7 C55 F9 105.7(2) . . ?
F7 C55 C53 112.4(2) . . ?
F8 C55 C53 112.3(2) . . ?
F9 C55 F8 106.1(3) . . ?
F9 C55 C53 113.1(2) . . ?
F10 C56 C51 111.4(3) . . ?
F11 C56 F10 106.9(4) . . ?
F11 C56 F12 108.2(5) . . ?
F11 C56 C51 115.8(4) . . ?
F12 C56 F10 102.9(4) . . ?
F12 C56 C51 110.9(4) . . ?
F12A C56 C51 109.2(6) . . ?
F12A C56 F11A 101.7(6) . . ?
F10A C56 C51 117.8(6) . . ?
F10A C56 F12A 105.7(7) . . ?
F10A C56 F11A 106.9(6) . . ?
F11A C56 C51 114.1(4) . . ?
C58 C57 C62 115.6(3) . . ?
C58 C57 B02S 120.8(2) . . ?
C62 C57 B02S 123.5(2) . . ?
C57 C58 H58 118.6 . . ?
C59 C58 C57 122.7(3) . . ?
C59 C58 H58 118.6 . . ?
C58 C59 C60 120.7(3) . . ?
C58 C59 C63 120.2(3) . . ?
C60 C59 C63 119.1(3) . . ?
C59 C60 H60 121.0 . . ?
C61 C60 C59 118.0(3) . . ?
C61 C60 H60 121.0 . . ?
C60 C61 C62 121.1(3) . . ?
C60 C61 C64 119.5(3) . . ?
C62 C61 C64 119.4(3) . . ?
C57 C62 H62 119.1 . . ?
C61 C62 C57 121.7(3) . . ?
C61 C62 H62 119.1 . . ?
F4 C63 C59 112.0(3) . . ?
F5 C63 F4 104.6(4) . . ?
F5 C63 F6 107.1(5) . . ?
F5 C63 C59 113.8(4) . . ?
F6 C63 F4 104.4(4) . . ?
F6 C63 C59 114.0(3) . . ?
F4A C63 C59 114.6(6) . . ?
F4A C63 F5A 101.8(7) . . ?
F4A C63 F6A 114.6(8) . . ?
F5A C63 C59 108.2(5) . . ?
F6A C63 C59 111.5(7) . . ?
F6A C63 F5A 104.9(7) . . ?
F1 C64 F3 105.0(4) . . ?
F1 C64 C61 114.2(3) . . ?
F2 C64 F1 106.5(4) . . ?
F2 C64 F3 104.6(4) . . ?
F2 C64 C61 112.7(3) . . ?
F3 C64 C61 112.9(3) . . ?
C66 C65 C70 115.6(2) . . ?
C66 C65 B02S 124.4(2) . . ?
C70 C65 B02S 119.5(2) . . ?
C65 C66 H66 119.0 . . ?
C65 C66 C67 122.0(2) . . ?
C67 C66 H66 119.0 . . ?
C66 C67 C71 119.3(2) . . ?
C68 C67 C66 121.4(2) . . ?
C68 C67 C71 119.3(2) . . ?
C67 C68 H68 121.1 . . ?
C67 C68 C69 117.9(2) . . ?
C69 C68 H68 121.1 . . ?
C68 C69 C70 120.7(2) . . ?
C68 C69 C72 118.9(2) . . ?
C70 C69 C72 120.4(2) . . ?
C65 C70 H70 118.7 . . ?
C69 C70 C65 122.5(2) . . ?
C69 C70 H70 118.7 . . ?
F13 C71 F15 103.4(3) . . ?
F13 C71 C67 114.6(3) . . ?
F14 C71 F13 109.3(3) . . ?
F14 C71 F15 103.2(3) . . ?
F14 C71 C67 114.1(3) . . ?
F15 C71 C67 111.2(3) . . ?
F16A C72 C69 117.9(5) . . ?
F16A C72 F18A 101.2(6) . . ?
F16 C72 F17 103.3(3) . . ?
F16 C72 C69 113.2(2) . . ?
F17 C72 C69 110.2(2) . . ?
F18 C72 F16 111.9(3) . . ?
F18 C72 F17 104.0(3) . . ?
F18 C72 C69 113.4(2) . . ?
F17A C72 F16A 108.7(7) . . ?
F17A C72 C69 118.3(5) . . ?
F17A C72 F18A 99.0(7) . . ?
F18A C72 C69 108.7(4) . . ?
C41 B02S C49 115.8(2) . . ?
C41 B02S C57 105.2(2) . . ?
C41 B02S C65 111.7(2) . . ?
C49 B02S C57 109.2(2) . . ?
C49 B02S C65 101.4(2) . . ?
C57 B02S C65 113.9(2) . . ?
O6 C37A H37C 111.0 . . ?
O6 C37A H37D 111.0 . . ?
O6 C37A C38A 103.6(11) . . ?
H37C C37A H37D 109.0 . . ?
C38A C37A H37C 111.0 . . ?
C38A C37A H37D 111.0 . . ?
C39 C38A H38C 111.8 . . ?
C39 C38A H38D 111.8 . . ?
C37A C38A C39 99.9(9) . . ?
C37A C38A H38C 111.8 . . ?
C37A C38A H38D 111.8 . . ?
H38C C38A H38D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O6 C36 C39 -167.5(2) . . . . ?
Ru1 O6 C37 C38 158.1(5) . . . . ?
Ru1 O6 C37A C38A -161.9(5) . . . . ?
O1 C2 C3 O2 -0.9(7) . . . . ?
O1 C2 C3 N2 -179.7(3) . . . . ?
O1 C4 C6 N1 32.2(3) . . . . ?
O1 C4 C6 C7 -82.2(3) . . . . ?
O1 C4 C6 C11 152.3(2) . . . . ?
O2 C5 C12 N2 -31.8(3) . . . . ?
O2 C5 C12 C13 83.1(3) . . . . ?
O2 C5 C12 C17 -150.6(2) . . . . ?
O3 C19 C20 O4 -2.5(8) . . . . ?
O3 C19 C20 N4 176.3(4) . . . . ?
O3 C21 C29 N3 -29.6(3) . . . . ?
O3 C21 C29 C30 84.7(3) . . . . ?
O3 C21 C29 C34 -148.7(3) . . . . ?
O4 C22 C23 N4 32.6(3) . . . . ?
O4 C22 C23 C24 -83.4(3) . . . . ?
O4 C22 C23 C28 152.4(3) . . . . ?
O6 Ru1 C35 Zn1 178.07(19) . . . . ?
O6 C36 C39 C38 -9.2(5) . . . . ?
O6 C36 C39 C38A -35.3(5) . . . . ?
O6 C37 C38 C39 36.5(7) . . . . ?
O6 C37A C38A C39 -41.0(8) . . . . ?
N1 C2 C3 O2 178.7(3) . . . . ?
N1 C2 C3 N2 -0.1(3) . . . . ?
N1 C6 C7 C8 -177.6(2) . . . . ?
N1 C6 C11 C10 178.3(2) . . . . ?
N2 C12 C13 C14 -179.3(2) . . . . ?
N2 C12 C17 C16 178.0(2) . . . . ?
N3 C19 C20 O4 -178.4(4) . . . . ?
N3 C19 C20 N4 0.4(3) . . . . ?
N3 C29 C30 C31 179.3(3) . . . . ?
N3 C29 C34 C33 177.3(3) . . . . ?
N4 C23 C24 C25 -176.6(2) . . . . ?
N4 C23 C28 C27 176.9(3) . . . . ?
C1 Ru1 C35 Zn1 86.72(7) . . . . ?
C1 N1 C2 O1 -179.9(2) . . . . ?
C1 N1 C2 C3 0.3(3) . . . . ?
C1 N1 C6 C4 165.3(3) . . . . ?
C1 N1 C6 C7 -78.2(4) . . . . ?
C1 N1 C6 C11 47.8(4) . . . . ?
C1 N2 C3 O2 -179.4(2) . . . . ?
C1 N2 C3 C2 -0.2(3) . . . . ?
C1 N2 C12 C5 -163.6(3) . . . . ?
C1 N2 C12 C13 80.9(4) . . . . ?
C1 N2 C12 C17 -45.4(4) . . . . ?
C2 O1 C4 C6 -30.3(3) . . . . ?
C2 N1 C1 Ru1 167.88(19) . . . . ?
C2 N1 C1 N2 -0.4(3) . . . . ?
C2 N1 C6 C4 -22.7(3) . . . . ?
C2 N1 C6 C7 93.8(3) . . . . ?
C2 N1 C6 C11 -140.2(2) . . . . ?
C3 O2 C5 C12 31.8(3) . . . . ?
C3 N2 C1 Ru1 -168.15(19) . . . . ?
C3 N2 C1 N1 0.4(3) . . . . ?
C3 N2 C12 C5 20.6(3) . . . . ?
C3 N2 C12 C13 -94.9(2) . . . . ?
C3 N2 C12 C17 138.7(2) . . . . ?
C4 O1 C2 N1 15.7(3) . . . . ?
C4 O1 C2 C3 -164.6(4) . . . . ?
C4 C6 C7 C8 -70.4(3) . . . . ?
C4 C6 C11 C10 68.7(3) . . . . ?
C5 O2 C3 N2 -18.9(3) . . . . ?
C5 O2 C3 C2 162.4(4) . . . . ?
C5 C12 C13 C14 73.4(3) . . . . ?
C5 C12 C17 C16 -72.3(3) . . . . ?
C6 N1 C1 Ru1 -20.4(5) . . . . ?
C6 N1 C1 N2 171.3(3) . . . . ?
C6 N1 C2 O1 5.8(3) . . . . ?
C6 N1 C2 C3 -174.0(2) . . . . ?
C6 C7 C8 C9 -53.2(3) . . . . ?
C7 C6 C11 C10 -56.9(3) . . . . ?
C7 C8 C9 C10 54.9(3) . . . . ?
C8 C9 C10 C11 -58.0(4) . . . . ?
C9 C10 C11 C6 58.7(3) . . . . ?
C11 C6 C7 C8 54.7(3) . . . . ?
C12 N2 C1 Ru1 16.2(4) . . . . ?
C12 N2 C1 N1 -175.3(3) . . . . ?
C12 N2 C3 O2 -2.3(3) . . . . ?
C12 N2 C3 C2 176.8(2) . . . . ?
C12 C13 C14 C15 53.1(3) . . . . ?
C13 C12 C17 C16 53.0(3) . . . . ?
C13 C14 C15 C16 -54.9(4) . . . . ?
C14 C15 C16 C17 56.0(4) . . . . ?
C15 C16 C17 C12 -54.8(3) . . . . ?
C17 C12 C13 C14 -52.7(3) . . . . ?
C18 Ru1 C35 Zn1 -96.02(8) . . . . ?
C18 N3 C19 O3 -177.3(2) . . . . ?
C18 N3 C19 C20 -0.2(4) . . . . ?
C18 N3 C29 C21 -168.9(3) . . . . ?
C18 N3 C29 C30 75.2(4) . . . . ?
C18 N3 C29 C34 -50.8(4) . . . . ?
C18 N4 C20 O4 178.7(2) . . . . ?
C18 N4 C20 C19 -0.5(4) . . . . ?
C18 N4 C23 C22 163.7(3) . . . . ?
C18 N4 C23 C24 -79.6(4) . . . . ?
C18 N4 C23 C28 46.6(5) . . . . ?
C19 O3 C21 C29 28.6(3) . . . . ?
C19 N3 C18 Ru1 -170.0(2) . . . . ?
C19 N3 C18 N4 -0.1(3) . . . . ?
C19 N3 C29 C21 20.3(3) . . . . ?
C19 N3 C29 C30 -95.5(3) . . . . ?
C19 N3 C29 C34 138.5(3) . . . . ?
C20 O4 C22 C23 -32.9(3) . . . . ?
C20 N4 C18 Ru1 169.2(2) . . . . ?
C20 N4 C18 N3 0.3(3) . . . . ?
C20 N4 C23 C22 -20.8(3) . . . . ?
C20 N4 C23 C24 95.9(3) . . . . ?
C20 N4 C23 C28 -137.9(3) . . . . ?
C21 O3 C19 N3 -15.8(4) . . . . ?
C21 O3 C19 C20 168.5(4) . . . . ?
C21 C29 C30 C31 72.1(3) . . . . ?
C21 C29 C34 C33 -72.9(4) . . . . ?
C22 O4 C20 N4 19.9(3) . . . . ?
C22 O4 C20 C19 -161.3(4) . . . . ?
C22 C23 C24 C25 -68.5(3) . . . . ?
C22 C23 C28 C27 67.2(3) . . . . ?
C23 N4 C18 Ru1 -15.4(5) . . . . ?
C23 N4 C18 N3 175.7(3) . . . . ?
C23 N4 C20 O4 1.8(3) . . . . ?
C23 N4 C20 C19 -177.4(3) . . . . ?
C23 C24 C25 C26 -52.6(4) . . . . ?
C24 C23 C28 C27 -57.2(3) . . . . ?
C24 C25 C26 C27 52.4(4) . . . . ?
C25 C26 C27 C28 -54.6(4) . . . . ?
C26 C27 C28 C23 56.9(4) . . . . ?
C28 C23 C24 C25 55.5(3) . . . . ?
C29 N3 C18 Ru1 19.6(5) . . . . ?
C29 N3 C18 N4 -170.5(3) . . . . ?
C29 N3 C19 O3 -4.1(4) . . . . ?
C29 N3 C19 C20 173.0(3) . . . . ?
C29 C30 C31 C32 54.6(4) . . . . ?
C30 C29 C34 C33 53.1(3) . . . . ?
C30 C31 C32 C33 -55.6(4) . . . . ?
C31 C32 C33 C34 55.9(4) . . . . ?
C32 C33 C34 C29 -54.1(4) . . . . ?
C34 C29 C30 C31 -54.3(3) . . . . ?
C36 O6 C37 C38 -43.0(6) . . . . ?
C36 O6 C37A C38A 20.0(8) . . . . ?
C36 C39 C38 C37 -16.8(7) . . . . ?
C36 C39 C38A C37A 46.8(8) . . . . ?
C37 O6 C36 C39 32.7(4) . . . . ?
C41 C42 C43 C44 -0.5(4) . . . . ?
C41 C42 C43 C47 -179.5(3) . . . . ?
C42 C41 C46 C45 -0.1(4) . . . . ?
C42 C41 B02S C49 143.8(2) . . . . ?
C42 C41 B02S C57 -95.5(3) . . . . ?
C42 C41 B02S C65 28.5(3) . . . . ?
C42 C43 C44 C45 0.3(4) . . . . ?
C42 C43 C47 F24A -67.6(5) . . . . ?
C42 C43 C47 F22 24.7(6) . . . . ?
C42 C43 C47 F23 137.8(4) . . . . ?
C42 C43 C47 F24 -103.3(5) . . . . ?
C42 C43 C47 F22A 46.0(7) . . . . ?
C42 C43 C47 F23A -179.0(6) . . . . ?
C43 C44 C45 C46 0.0(5) . . . . ?
C43 C44 C45 C48 -179.6(3) . . . . ?
C44 C43 C47 F24A 113.4(4) . . . . ?
C44 C43 C47 F22 -154.2(5) . . . . ?
C44 C43 C47 F23 -41.2(5) . . . . ?
C44 C43 C47 F24 77.8(6) . . . . ?
C44 C43 C47 F22A -133.0(6) . . . . ?
C44 C43 C47 F23A 2.1(7) . . . . ?
C44 C45 C46 C41 -0.1(5) . . . . ?
C44 C45 C48 F19 -87.7(4) . . . . ?
C44 C45 C48 F20 30.6(5) . . . . ?
C44 C45 C48 F21 150.9(3) . . . . ?
C46 C41 C42 C43 0.4(4) . . . . ?
C46 C41 B02S C49 -44.2(4) . . . . ?
C46 C41 B02S C57 76.5(3) . . . . ?
C46 C41 B02S C65 -159.5(2) . . . . ?
C46 C45 C48 F19 92.7(4) . . . . ?
C46 C45 C48 F20 -148.9(3) . . . . ?
C46 C45 C48 F21 -28.6(5) . . . . ?
C47 C43 C44 C45 179.2(3) . . . . ?
C48 C45 C46 C41 179.5(3) . . . . ?
C49 C50 C51 C52 0.0(4) . . . . ?
C49 C50 C51 C56 177.8(2) . . . . ?
C50 C49 C54 C53 1.2(4) . . . . ?
C50 C49 B02S C41 -21.6(4) . . . . ?
C50 C49 B02S C57 -140.0(2) . . . . ?
C50 C49 B02S C65 99.5(3) . . . . ?
C50 C51 C52 C53 0.7(4) . . . . ?
C50 C51 C56 F10 119.0(4) . . . . ?
C50 C51 C56 F11 -118.7(5) . . . . ?
C50 C51 C56 F12 5.1(5) . . . . ?
C50 C51 C56 F12A -90.7(6) . . . . ?
C50 C51 C56 F10A 29.7(7) . . . . ?
C50 C51 C56 F11A 156.3(5) . . . . ?
C51 C52 C53 C54 -0.4(4) . . . . ?
C51 C52 C53 C55 177.2(2) . . . . ?
C52 C51 C56 F10 -63.1(4) . . . . ?
C52 C51 C56 F11 59.3(5) . . . . ?
C52 C51 C56 F12 -177.0(4) . . . . ?
C52 C51 C56 F12A 87.2(6) . . . . ?
C52 C51 C56 F10A -152.4(6) . . . . ?
C52 C51 C56 F11A -25.8(6) . . . . ?
C52 C53 C54 C49 -0.6(4) . . . . ?
C52 C53 C55 F7 138.7(3) . . . . ?
C52 C53 C55 F8 -101.0(3) . . . . ?
C52 C53 C55 F9 19.1(4) . . . . ?
C54 C49 C50 C51 -0.9(4) . . . . ?
C54 C49 B02S C41 166.1(2) . . . . ?
C54 C49 B02S C57 47.7(3) . . . . ?
C54 C49 B02S C65 -72.8(3) . . . . ?
C54 C53 C55 F7 -43.7(4) . . . . ?
C54 C53 C55 F8 76.6(3) . . . . ?
C54 C53 C55 F9 -163.3(2) . . . . ?
C55 C53 C54 C49 -178.2(2) . . . . ?
C56 C51 C52 C53 -177.2(2) . . . . ?
C57 C58 C59 C60 1.7(5) . . . . ?
C57 C58 C59 C63 -178.4(3) . . . . ?
C58 C57 C62 C61 -2.5(4) . . . . ?
C58 C57 B02S C41 -90.0(3) . . . . ?
C58 C57 B02S C49 34.9(3) . . . . ?
C58 C57 B02S C65 147.4(3) . . . . ?
C58 C59 C60 C61 -1.8(6) . . . . ?
C58 C59 C63 F4 139.3(4) . . . . ?
C58 C59 C63 F5 -102.3(5) . . . . ?
C58 C59 C63 F6 21.0(6) . . . . ?
C58 C59 C63 F4A -172.9(8) . . . . ?
C58 C59 C63 F5A -60.1(7) . . . . ?
C58 C59 C63 F6A 54.8(8) . . . . ?
C59 C60 C61 C62 -0.2(5) . . . . ?
C59 C60 C61 C64 -178.7(4) . . . . ?
C60 C59 C63 F4 -40.8(5) . . . . ?
C60 C59 C63 F5 77.6(6) . . . . ?
C60 C59 C63 F6 -159.1(4) . . . . ?
C60 C59 C63 F4A 6.9(9) . . . . ?
C60 C59 C63 F5A 119.8(7) . . . . ?
C60 C59 C63 F6A -125.4(7) . . . . ?
C60 C61 C62 C57 2.4(5) . . . . ?
C60 C61 C64 F1 -146.9(4) . . . . ?
C60 C61 C64 F2 91.3(5) . . . . ?
C60 C61 C64 F3 -27.0(5) . . . . ?
C62 C57 C58 C59 0.4(4) . . . . ?
C62 C57 B02S C41 85.8(3) . . . . ?
C62 C57 B02S C49 -149.3(3) . . . . ?
C62 C57 B02S C65 -36.8(4) . . . . ?
C62 C61 C64 F1 34.5(5) . . . . ?
C62 C61 C64 F2 -87.2(5) . . . . ?
C62 C61 C64 F3 154.5(4) . . . . ?
C63 C59 C60 C61 178.3(3) . . . . ?
C64 C61 C62 C57 -179.0(3) . . . . ?
C65 C66 C67 C68 -0.2(4) . . . . ?
C65 C66 C67 C71 -177.9(3) . . . . ?
C66 C65 C70 C69 0.7(4) . . . . ?
C66 C65 B02S C41 -144.5(2) . . . . ?
C66 C65 B02S C49 91.6(3) . . . . ?
C66 C65 B02S C57 -25.6(4) . . . . ?
C66 C67 C68 C69 -0.2(4) . . . . ?
C66 C67 C71 F13 -41.8(4) . . . . ?
C66 C67 C71 F14 -168.9(3) . . . . ?
C66 C67 C71 F15 75.0(4) . . . . ?
C67 C68 C69 C70 0.8(4) . . . . ?
C67 C68 C69 C72 179.3(2) . . . . ?
C68 C67 C71 F13 140.4(3) . . . . ?
C68 C67 C71 F14 13.4(4) . . . . ?
C68 C67 C71 F15 -102.8(4) . . . . ?
C68 C69 C70 C65 -1.1(4) . . . . ?
C68 C69 C72 F16A -12.4(8) . . . . ?
C68 C69 C72 F16 -70.1(4) . . . . ?
C68 C69 C72 F17 45.1(3) . . . . ?
C68 C69 C72 F18 161.2(3) . . . . ?
C68 C69 C72 F17A 121.7(7) . . . . ?
C68 C69 C72 F18A -126.7(6) . . . . ?
C70 C65 C66 C67 0.0(4) . . . . ?
C70 C65 B02S C41 44.7(3) . . . . ?
C70 C65 B02S C49 -79.2(3) . . . . ?
C70 C65 B02S C57 163.6(2) . . . . ?
C70 C69 C72 F16A 166.1(7) . . . . ?
C70 C69 C72 F16 108.5(4) . . . . ?
C70 C69 C72 F17 -136.4(3) . . . . ?
C70 C69 C72 F18 -20.3(4) . . . . ?
C70 C69 C72 F17A -59.8(8) . . . . ?
C70 C69 C72 F18A 51.8(6) . . . . ?
C71 C67 C68 C69 177.5(3) . . . . ?
C72 C69 C70 C65 -179.6(2) . . . . ?
B02S C41 C42 C43 173.0(3) . . . . ?
B02S C41 C46 C45 -172.6(3) . . . . ?
B02S C49 C50 C51 -173.4(2) . . . . ?
B02S C49 C54 C53 174.2(2) . . . . ?
B02S C57 C58 C59 176.5(3) . . . . ?
B02S C57 C62 C61 -178.5(3) . . . . ?
B02S C65 C66 C67 -171.2(2) . . . . ?
B02S C65 C70 C69 172.3(2) . . . . ?
C37A O6 C36 C39 10.7(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_s18mkw9
_database_code_depnum_ccdc_archive 'CCDC 1882156'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2018-11-30 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;
_audit_creation_date             2018-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H32 Cl N4 O5 Ru'
_chemical_formula_sum            'C23 H32 Cl N4 O5 Ru'
_chemical_formula_weight         581.04
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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        'P 1 21/n 1'
_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                   10.2772(2)
_cell_length_b                   11.4391(2)
_cell_length_c                   10.8292(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.331(2)
_cell_angle_gamma                90
_cell_volume                     1256.26(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6345
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.1150
_cell_measurement_theta_min      5.5090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.375
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.019
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13001
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.294
_diffrn_reflns_theta_min         5.506
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2355
_reflns_number_total             2531
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+2.1537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0736
_refine_special_details          
;
The asymmetric unit comprises half of a molecule, with 
the central ruthenium located at a crystallographic inversion 
centre. This necessarily means that the chloride and carbonyl 
ligands are disordered in a 50:50 ratio.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl1(0.5) O1(0.5) C1(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.5000 0.5000 0.5000 0.01678(9) Uani 1 2 d S T P . .
O2 O 0.5070(2) 0.3522(2) 0.97769(19) 0.0327(5) Uani 1 1 d . . . . .
O3 O 0.8143(2) 0.4538(2) 0.9487(2) 0.0343(6) Uani 1 1 d . . . . .
N1 N 0.4986(2) 0.4058(2) 0.7733(2) 0.0174(5) Uani 1 1 d . . . . .
N2 N 0.6875(2) 0.4673(2) 0.7557(2) 0.0175(5) Uani 1 1 d . . . . .
C2 C 0.5662(3) 0.4534(2) 0.6858(3) 0.0181(5) Uani 1 1 d . . . . .
C3 C 0.5742(3) 0.3954(3) 0.8905(3) 0.0217(6) Uani 1 1 d . . . . .
C4 C 0.6941(3) 0.4341(3) 0.8791(3) 0.0208(6) Uani 1 1 d . . . . .
C5 C 0.3612(3) 0.3696(3) 0.7772(3) 0.0220(6) Uani 1 1 d . . . . .
C6 C 0.3831(3) 0.3119(3) 0.9088(3) 0.0350(8) Uani 1 1 d . . . . .
H6A H 0.3117 0.3328 0.9531 0.042 Uiso 1 1 calc R . . . .
H6B H 0.3846 0.2275 0.9005 0.042 Uiso 1 1 calc R . . . .
C7 C 0.2745(3) 0.4774(3) 0.7748(3) 0.0326(7) Uani 1 1 d . . . . .
H7A H 0.3115 0.5297 0.8405 0.049 Uiso 1 1 calc GR . . . .
H7B H 0.1876 0.4545 0.7869 0.049 Uiso 1 1 calc GR . . . .
H7C H 0.2697 0.5159 0.6955 0.049 Uiso 1 1 calc GR . . . .
C8 C 0.3089(4) 0.2835(3) 0.6757(4) 0.0396(8) Uani 1 1 d . . . . .
H8A H 0.3026 0.3208 0.5955 0.059 Uiso 1 1 calc GR . . . .
H8B H 0.2231 0.2572 0.6876 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.3675 0.2179 0.6793 0.059 Uiso 1 1 calc GR . . . .
C9 C 0.8992(3) 0.4821(4) 0.8599(3) 0.0459(10) Uani 1 1 d . . . . .
H9A H 0.9520 0.4145 0.8459 0.055 Uiso 1 1 calc R . . . .
H9B H 0.9583 0.5451 0.8920 0.055 Uiso 1 1 calc R . . . .
C10 C 0.8138(3) 0.5196(3) 0.7363(3) 0.0275(7) Uani 1 1 d . . . . .
C11 C 0.7987(5) 0.6520(4) 0.7317(5) 0.0635(14) Uani 1 1 d . . . . .
H11A H 0.8813 0.6872 0.7222 0.095 Uiso 1 1 calc GR . . . .
H11B H 0.7725 0.6790 0.8079 0.095 Uiso 1 1 calc GR . . . .
H11C H 0.7328 0.6733 0.6620 0.095 Uiso 1 1 calc GR . . . .
C12 C 0.8653(4) 0.4693(5) 0.6260(4) 0.0671(16) Uani 1 1 d . . . . .
H12A H 0.8064 0.4888 0.5506 0.101 Uiso 1 1 calc GR . . . .
H12B H 0.8714 0.3858 0.6343 0.101 Uiso 1 1 calc GR . . . .
H12C H 0.9510 0.5011 0.6223 0.101 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.5654(3) 0.3112(2) 0.4338(2) 0.0297(7) Uani 0.5 1 d . . . A -1
O1 O 0.4214(11) 0.7350(7) 0.5814(10) 0.058(3) Uani 0.5 1 d . . . A -1
C1 C 0.4528(14) 0.6437(11) 0.5509(13) 0.032(3) Uani 0.5 1 d . . . A -1


_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 C2 2.086(3) 3_666 ?
Ru1 C2 2.086(3) . ?
Ru1 Cl1 2.405(3) . ?
Ru1 C1 1.825(11) . ?
O2 C3 1.351(4) . ?
O2 C6 1.443(4) . ?
O3 C4 1.358(3) . ?
O3 C9 1.436(4) . ?
N1 C2 1.375(4) . ?
N1 C3 1.382(3) . ?
N1 C5 1.478(3) . ?
N2 C2 1.360(4) . ?
N2 C4 1.380(3) . ?
N2 C10 1.474(4) . ?
C3 C4 1.334(4) . ?
C5 C6 1.553(4) . ?
C5 C7 1.518(4) . ?
C5 C8 1.509(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.538(4) . ?
C10 C11 1.523(5) . ?
C10 C12 1.497(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O1 C1 1.157(11) . ?

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 Ru1 C2 180.0 3_666 . ?
C2 Ru1 Cl1 89.68(9) . . ?
C2 Ru1 Cl1 90.32(9) 3_666 . ?
C1 Ru1 C2 90.0(4) . 3_666 ?
C1 Ru1 C2 90.0(4) . . ?
C1 Ru1 Cl1 179.2(5) . . ?
C3 O2 C6 105.3(2) . . ?
C4 O3 C9 105.2(2) . . ?
C2 N1 C3 113.3(2) . . ?
C2 N1 C5 136.2(2) . . ?
C3 N1 C5 110.3(2) . . ?
C2 N2 C4 113.8(2) . . ?
C2 N2 C10 135.8(2) . . ?
C4 N2 C10 110.1(2) . . ?
N1 C2 Ru1 130.1(2) . . ?
N2 C2 Ru1 129.3(2) . . ?
N2 C2 N1 100.5(2) . . ?
O2 C3 N1 113.5(2) . . ?
C4 C3 O2 140.4(3) . . ?
C4 C3 N1 106.1(2) . . ?
O3 C4 N2 112.9(2) . . ?
C3 C4 O3 140.8(3) . . ?
C3 C4 N2 106.3(2) . . ?
N1 C5 C6 98.5(2) . . ?
N1 C5 C7 109.4(2) . . ?
N1 C5 C8 113.1(3) . . ?
C7 C5 C6 111.0(3) . . ?
C8 C5 C6 111.9(3) . . ?
C8 C5 C7 112.2(3) . . ?
O2 C6 C5 108.9(2) . . ?
O2 C6 H6A 109.9 . . ?
O2 C6 H6B 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 H9A 109.9 . . ?
O3 C9 H9B 109.9 . . ?
O3 C9 C10 108.8(3) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
N2 C10 C9 98.9(2) . . ?
N2 C10 C11 108.7(3) . . ?
N2 C10 C12 113.0(3) . . ?
C11 C10 C9 110.3(3) . . ?
C12 C10 C9 111.2(3) . . ?
C12 C10 C11 113.8(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C1 Ru1 178.9(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
