# 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_e18mkw14
_database_code_depnum_ccdc_archive 'CCDC 1937663'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;
_audit_creation_date             2019-07-01
_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         'C55 H45 P3 Ru Zn'
_chemical_formula_sum            'C56 H59 P3 Ru Zn'
_chemical_formula_weight         991.38
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   11.0520(2)
_cell_length_b                   12.8732(2)
_cell_length_c                   36.3933(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.665(2)
_cell_angle_gamma                90
_cell_volume                     5118.74(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18873
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.7800
_cell_measurement_theta_min      3.3616
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91007
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.383
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            43780
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_min         3.362
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9736
_reflns_number_total             10443
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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         0.438
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         10443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0185P)²+6.1980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0671
_refine_special_details          
;
The asymmetric unit contains a portion of solvent in addition to one 
molecule of the complex. While the former was identifiable as a hexane 
moiety, the disorder was so extensive that modelling would have 
resulted in excessive parameterization. Hence, the solvent was 
treated using the solvent mask in Olex-2, while the formula 
accounts for the presence of a 1:1 ratio of the title compound to hexane. 
;
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C51(H51),
 C52(H52), C53(H53), C54(H54), C55(H55)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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 0.28969(2) 0.75623(2) 0.62677(2) 0.01532(5) Uani 1 1 d . . . . .
Zn1 Zn 0.21846(2) 0.75277(2) 0.68504(2) 0.02155(6) Uani 1 1 d . . . . .
P1 P 0.30872(4) 0.93063(4) 0.63860(2) 0.01597(10) Uani 1 1 d . . . . .
P2 P 0.47768(4) 0.69355(4) 0.64922(2) 0.01603(10) Uani 1 1 d . . . . .
P3 P 0.23426(5) 0.58580(4) 0.62418(2) 0.01629(10) Uani 1 1 d . . . . .
C1 C 0.1572(2) 0.76141(19) 0.73280(6) 0.0341(5) Uani 1 1 d . . . . .
H1A H 0.1083 0.7013 0.7359 0.051 Uiso 1 1 calc GR . . . .
H1B H 0.1082 0.8228 0.7333 0.051 Uiso 1 1 calc GR . . . .
H1C H 0.2250 0.7644 0.7526 0.051 Uiso 1 1 calc GR . . . .
C2 C 0.13131(18) 0.81034(15) 0.59234(6) 0.0200(4) Uani 1 1 d . . . . .
C3 C 0.1208(2) 0.77617(17) 0.55526(6) 0.0258(5) Uani 1 1 d . . . . .
H3 H 0.1678 0.7199 0.5498 0.031 Uiso 1 1 calc R . . . .
C4 C 0.0426(2) 0.82327(18) 0.52631(6) 0.0295(5) Uani 1 1 d . . . . .
H4 H 0.0407 0.7998 0.5021 0.035 Uiso 1 1 calc R . . . .
C5 C -0.0317(2) 0.90429(18) 0.53352(6) 0.0306(5) Uani 1 1 d . . . . .
H5 H -0.0838 0.9361 0.5143 0.037 Uiso 1 1 calc R . . . .
C6 C -0.02740(19) 0.93746(17) 0.56985(6) 0.0266(5) Uani 1 1 d . . . . .
H6 H -0.0786 0.9910 0.5751 0.032 Uiso 1 1 calc R . . . .
C7 C 0.05231(18) 0.89212(16) 0.59883(6) 0.0212(4) Uani 1 1 d . . . . .
C8 C 0.05736(18) 0.93961(16) 0.63649(6) 0.0212(4) Uani 1 1 d . . . . .
C9 C -0.0496(2) 0.95891(18) 0.65128(6) 0.0283(5) Uani 1 1 d . . . . .
H9 H -0.1244 0.9371 0.6383 0.034 Uiso 1 1 calc R . . . .
C10 C -0.0466(2) 1.00994(19) 0.68491(7) 0.0318(5) Uani 1 1 d . . . . .
H10 H -0.1187 1.0201 0.6947 0.038 Uiso 1 1 calc R . . . .
C11 C 0.0630(2) 1.04577(18) 0.70387(7) 0.0300(5) Uani 1 1 d . . . . .
H11 H 0.0646 1.0827 0.7259 0.036 Uiso 1 1 calc R . . . .
C12 C 0.17101(19) 1.02622(16) 0.68983(6) 0.0234(4) Uani 1 1 d . . . . .
H12 H 0.2449 1.0501 0.7026 0.028 Uiso 1 1 calc R . . . .
C13 C 0.16985(18) 0.97138(15) 0.65686(6) 0.0189(4) Uani 1 1 d . . . . .
C14 C 0.30797(18) 1.01857(16) 0.59887(6) 0.0203(4) Uani 1 1 d . . . . .
C15 C 0.2701(2) 1.12115(17) 0.60018(6) 0.0278(5) Uani 1 1 d . . . . .
H15 H 0.2439 1.1466 0.6216 0.033 Uiso 1 1 calc R . . . .
C16 C 0.2710(3) 1.18591(19) 0.56984(7) 0.0384(6) Uani 1 1 d . . . . .
H16 H 0.2454 1.2545 0.5709 0.046 Uiso 1 1 calc R . . . .
C17 C 0.3096(3) 1.1491(2) 0.53818(7) 0.0420(6) Uani 1 1 d . . . . .
H17 H 0.3105 1.1928 0.5179 0.050 Uiso 1 1 calc R . . . .
C18 C 0.3471(3) 1.0472(2) 0.53643(7) 0.0404(6) Uani 1 1 d . . . . .
H18 H 0.3734 1.0223 0.5150 0.048 Uiso 1 1 calc R . . . .
C19 C 0.3457(2) 0.98180(18) 0.56663(6) 0.0291(5) Uani 1 1 d . . . . .
H19 H 0.3703 0.9130 0.5653 0.035 Uiso 1 1 calc R . . . .
C20 C 0.43577(17) 0.98227(15) 0.67186(6) 0.0185(4) Uani 1 1 d . . . . .
C21 C 0.45222(19) 0.94793(16) 0.70869(6) 0.0210(4) Uani 1 1 d . . . . .
H21 H 0.3953 0.9030 0.7165 0.025 Uiso 1 1 calc R . . . .
C22 C 0.55198(19) 0.97981(16) 0.73376(6) 0.0246(4) Uani 1 1 d . . . . .
H22 H 0.5611 0.9570 0.7583 0.029 Uiso 1 1 calc R . . . .
C23 C 0.63823(19) 1.04568(17) 0.72242(6) 0.0268(5) Uani 1 1 d . . . . .
H23 H 0.7055 1.0669 0.7392 0.032 Uiso 1 1 calc R . . . .
C24 C 0.62416(19) 1.07958(17) 0.68621(6) 0.0267(5) Uani 1 1 d . . . . .
H24 H 0.6824 1.1236 0.6786 0.032 Uiso 1 1 calc R . . . .
C25 C 0.52359(18) 1.04865(16) 0.66085(6) 0.0218(4) Uani 1 1 d . . . . .
H25 H 0.5148 1.0723 0.6364 0.026 Uiso 1 1 calc R . . . .
C26 C 0.47324(18) 0.55160(15) 0.65632(5) 0.0183(4) Uani 1 1 d . . . . .
C27 C 0.57402(19) 0.49261(16) 0.67191(6) 0.0231(4) Uani 1 1 d . . . . .
H27 H 0.6467 0.5256 0.6817 0.028 Uiso 1 1 calc R . . . .
C28 C 0.5664(2) 0.38543(17) 0.67293(6) 0.0263(5) Uani 1 1 d . . . . .
H28 H 0.6337 0.3466 0.6835 0.032 Uiso 1 1 calc R . . . .
C29 C 0.4585(2) 0.33590(16) 0.65814(6) 0.0273(5) Uani 1 1 d . . . . .
H29 H 0.4544 0.2637 0.6579 0.033 Uiso 1 1 calc R . . . .
C30 C 0.3573(2) 0.39365(16) 0.64372(6) 0.0237(4) Uani 1 1 d . . . . .
H30 H 0.2845 0.3603 0.6343 0.028 Uiso 1 1 calc R . . . .
C31 C 0.36369(18) 0.50230(15) 0.64318(5) 0.0185(4) Uani 1 1 d . . . . .
C32 C 0.57983(18) 0.70513(16) 0.61407(5) 0.0191(4) Uani 1 1 d . . . . .
C33 C 0.60549(19) 0.80565(17) 0.60277(6) 0.0240(4) Uani 1 1 d . . . . .
H33 H 0.5680 0.8623 0.6122 0.029 Uiso 1 1 calc R . . . .
C34 C 0.6862(2) 0.82149(19) 0.57768(6) 0.0313(5) Uani 1 1 d . . . . .
H34 H 0.7031 0.8887 0.5705 0.038 Uiso 1 1 calc R . . . .
C35 C 0.7416(2) 0.7381(2) 0.56320(6) 0.0340(5) Uani 1 1 d . . . . .
H35 H 0.7977 0.7490 0.5469 0.041 Uiso 1 1 calc R . . . .
C36 C 0.7135(2) 0.63858(19) 0.57295(6) 0.0314(5) Uani 1 1 d . . . . .
H36 H 0.7490 0.5822 0.5626 0.038 Uiso 1 1 calc R . . . .
C37 C 0.63260(19) 0.62170(17) 0.59808(6) 0.0234(4) Uani 1 1 d . . . . .
H37 H 0.6136 0.5542 0.6043 0.028 Uiso 1 1 calc R . . . .
C38 C 0.58237(18) 0.72748(15) 0.69173(5) 0.0185(4) Uani 1 1 d . . . . .
C39 C 0.69883(19) 0.76910(16) 0.69256(6) 0.0235(4) Uani 1 1 d . . . . .
H39 H 0.7263 0.7868 0.6705 0.028 Uiso 1 1 calc R . . . .
C40 C 0.7745(2) 0.78437(18) 0.72631(6) 0.0297(5) Uani 1 1 d . . . . .
H40 H 0.8523 0.8121 0.7266 0.036 Uiso 1 1 calc R . . . .
C41 C 0.7351(2) 0.75872(17) 0.75930(6) 0.0310(5) Uani 1 1 d . . . . .
H41 H 0.7863 0.7684 0.7818 0.037 Uiso 1 1 calc R . . . .
C42 C 0.6186(2) 0.71833(17) 0.75884(6) 0.0294(5) Uani 1 1 d . . . . .
H42 H 0.5914 0.7009 0.7810 0.035 Uiso 1 1 calc R . . . .
C43 C 0.5429(2) 0.70391(16) 0.72542(6) 0.0235(4) Uani 1 1 d . . . . .
H43 H 0.4643 0.6781 0.7254 0.028 Uiso 1 1 calc R . . . .
C44 C 0.18644(19) 0.51573(15) 0.58028(5) 0.0200(4) Uani 1 1 d . . . . .
C45 C 0.2710(2) 0.51126(18) 0.55562(6) 0.0308(5) Uani 1 1 d . . . . .
H45 H 0.3462 0.5444 0.5615 0.037 Uiso 1 1 calc R . . . .
C46 C 0.2444(2) 0.4580(2) 0.52239(7) 0.0359(6) Uani 1 1 d . . . . .
H46 H 0.3024 0.4544 0.5064 0.043 Uiso 1 1 calc R . . . .
C47 C 0.1325(2) 0.41028(18) 0.51295(6) 0.0339(5) Uani 1 1 d . . . . .
H47 H 0.1143 0.3753 0.4904 0.041 Uiso 1 1 calc R . . . .
C48 C 0.0482(2) 0.41470(18) 0.53693(7) 0.0321(5) Uani 1 1 d . . . . .
H48 H -0.0273 0.3823 0.5306 0.038 Uiso 1 1 calc R . . . .
C49 C 0.0746(2) 0.46731(17) 0.57068(6) 0.0252(4) Uani 1 1 d . . . . .
H49 H 0.0167 0.4698 0.5868 0.030 Uiso 1 1 calc R . . . .
C50 C 0.11413(18) 0.55256(15) 0.65192(5) 0.0187(4) Uani 1 1 d . . . . .
C51 C 0.00028(19) 0.60033(17) 0.64246(6) 0.0253(4) Uani 1 1 d . . . . .
H51 H -0.0135 0.6444 0.6220 0.030 Uiso 1 1 calc R . . . .
C52 C -0.0922(2) 0.5823(2) 0.66346(6) 0.0317(5) Uani 1 1 d . . . . .
H52 H -0.1683 0.6132 0.6567 0.038 Uiso 1 1 calc R . . . .
C53 C -0.0724(2) 0.5189(2) 0.69438(7) 0.0369(6) Uani 1 1 d . . . . .
H53 H -0.1348 0.5072 0.7084 0.044 Uiso 1 1 calc R . . . .
C54 C 0.0399(2) 0.4733(2) 0.70428(7) 0.0370(6) Uani 1 1 d . . . . .
H54 H 0.0539 0.4314 0.7253 0.044 Uiso 1 1 calc R . . . .
C55 C 0.1327(2) 0.48908(18) 0.68314(6) 0.0265(5) Uani 1 1 d . . . . .
H55 H 0.2081 0.4569 0.6899 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 Zn1 2.3713(3) . ?
Ru1 P1 2.2897(5) . ?
Ru1 P2 2.2636(5) . ?
Ru1 P3 2.2760(5) . ?
Ru1 C2 2.111(2) . ?
Zn1 C1 1.961(2) . ?
P1 C13 1.838(2) . ?
P1 C14 1.835(2) . ?
P1 C20 1.835(2) . ?
P2 C26 1.847(2) . ?
P2 C32 1.835(2) . ?
P2 C38 1.840(2) . ?
P3 C31 1.839(2) . ?
P3 C44 1.841(2) . ?
P3 C50 1.836(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.408(3) . ?
C2 C7 1.410(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.396(3) . ?
C7 C8 1.494(3) . ?
C8 C9 1.393(3) . ?
C8 C13 1.409(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(3) . ?
C14 C15 1.388(3) . ?
C14 C19 1.387(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(3) . ?
C20 C25 1.397(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.396(3) . ?
C26 C31 1.387(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.401(3) . ?
C32 C33 1.400(3) . ?
C32 C37 1.391(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.390(3) . ?
C38 C43 1.395(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.392(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.378(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.386(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.391(3) . ?
C44 C49 1.382(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.383(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.378(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.371(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.394(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.396(3) . ?
C50 C55 1.389(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.385(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.381(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.371(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.387(3) . ?
C55 H55 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
P1 Ru1 Zn1 83.320(14) . . ?
P2 Ru1 Zn1 94.628(15) . . ?
P2 Ru1 P1 103.199(19) . . ?
P2 Ru1 P3 84.145(18) . . ?
P3 Ru1 Zn1 83.990(15) . . ?
P3 Ru1 P1 165.803(19) . . ?
C2 Ru1 Zn1 100.35(6) . . ?
C2 Ru1 P1 80.36(6) . . ?
C2 Ru1 P2 164.93(6) . . ?
C2 Ru1 P3 95.72(6) . . ?
C1 Zn1 Ru1 175.59(7) . . ?
C13 P1 Ru1 106.84(7) . . ?
C14 P1 Ru1 117.86(7) . . ?
C14 P1 C13 101.76(9) . . ?
C14 P1 C20 102.04(9) . . ?
C20 P1 Ru1 121.25(6) . . ?
C20 P1 C13 104.81(9) . . ?
C26 P2 Ru1 111.15(7) . . ?
C32 P2 Ru1 110.30(7) . . ?
C32 P2 C26 102.12(9) . . ?
C32 P2 C38 101.07(9) . . ?
C38 P2 Ru1 130.23(6) . . ?
C38 P2 C26 98.27(9) . . ?
C31 P3 Ru1 111.02(7) . . ?
C31 P3 C44 98.35(9) . . ?
C44 P3 Ru1 123.25(7) . . ?
C50 P3 Ru1 114.49(7) . . ?
C50 P3 C31 104.06(9) . . ?
C50 P3 C44 103.07(9) . . ?
Zn1 C1 H1A 109.5 . . ?
Zn1 C1 H1B 109.5 . . ?
Zn1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 Ru1 114.03(15) . . ?
C3 C2 C7 115.46(18) . . ?
C7 C2 Ru1 128.75(15) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.7(2) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.7(2) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.3(2) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C8 121.36(18) . . ?
C6 C7 C2 121.5(2) . . ?
C6 C7 C8 117.00(19) . . ?
C9 C8 C7 120.71(19) . . ?
C9 C8 C13 118.6(2) . . ?
C13 C8 C7 120.63(18) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 P1 116.46(15) . . ?
C12 C13 P1 123.86(15) . . ?
C12 C13 C8 119.61(18) . . ?
C15 C14 P1 121.69(17) . . ?
C19 C14 P1 119.34(16) . . ?
C19 C14 C15 119.0(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.3(2) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 P1 119.64(15) . . ?
C21 C20 C25 118.26(18) . . ?
C25 C20 P1 121.87(16) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C27 C26 P2 123.96(16) . . ?
C31 C26 P2 116.40(15) . . ?
C31 C26 C27 119.54(19) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 P3 116.84(15) . . ?
C26 C31 C30 119.71(19) . . ?
C30 C31 P3 123.42(16) . . ?
C33 C32 P2 116.93(15) . . ?
C37 C32 P2 124.72(16) . . ?
C37 C32 C33 118.35(18) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.7(2) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.5(2) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.4(2) . . ?
C36 C37 H37 119.8 . . ?
C39 C38 P2 124.94(16) . . ?
C39 C38 C43 118.40(19) . . ?
C43 C38 P2 116.57(15) . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(2) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(2) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(2) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.4 . . ?
C42 C43 C38 121.1(2) . . ?
C42 C43 H43 119.4 . . ?
C45 C44 P3 116.56(16) . . ?
C49 C44 P3 124.71(16) . . ?
C49 C44 C45 118.73(19) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.7(2) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(2) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(2) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.6(2) . . ?
C49 C48 H48 119.7 . . ?
C44 C49 C48 120.2(2) . . ?
C44 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 P3 117.48(16) . . ?
C55 C50 P3 123.83(15) . . ?
C55 C50 C51 118.52(19) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(2) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(2) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(2) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.5(2) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 H55 119.7 . . ?
C54 C55 C50 120.6(2) . . ?
C54 C55 H55 119.7 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s19mkw19
_database_code_depnum_ccdc_archive 'CCDC 1937665'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;
_audit_creation_date             2019-04-17
_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         'C71 H57 P3 Ru Zn, 3(C6 H6)'
_chemical_formula_sum            'C89 H75 P3 Ru Zn'
_chemical_formula_weight         1403.84
_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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   17.33241(12)
_cell_length_b                   23.86672(17)
_cell_length_c                   33.9755(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14054.58(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    36819
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.9180
_cell_measurement_theta_min      3.4050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            102521
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.106
_diffrn_reflns_theta_min         3.409
_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 0.995
_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                12413
_reflns_number_total             14001
_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 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_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         0.586
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         14001
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.014
_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)+(0.0359P)²+4.7720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0749
_refine_special_details          
;
H1 was located and refined freely in this structure 
- which was also seen to contain 3 guest molecules of 
benzene in the asymmetric unit.
;
_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.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), 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), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52),
 C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C61(H61), C62(H62), C63(H63),
  C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71),
 C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85),
  C86(H86), C87(H87), C88(H88), C89(H89), C72(H72), C73(H73), C74(H74),
 C75(H75), C76(H76), C77(H77)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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 0.24276(2) 0.63974(2) 0.41297(2) 0.01529(4) Uani 1 1 d . . . . .
Zn1 Zn 0.16539(2) 0.54642(2) 0.42643(2) 0.02402(6) Uani 1 1 d . . . . .
P1 P 0.23268(2) 0.62020(2) 0.34370(2) 0.01781(8) Uani 1 1 d . . . . .
P2 P 0.25085(2) 0.73733(2) 0.41305(2) 0.01712(9) Uani 1 1 d . . . . .
P3 P 0.25844(2) 0.64984(2) 0.47960(2) 0.01683(8) Uani 1 1 d . . . . .
C1 C 0.14078(14) 0.47153(9) 0.44538(7) 0.0398(5) Uani 1 1 d . . . . .
H1A H 0.1877 0.4516 0.4509 0.060 Uiso 1 1 calc GR . . . .
H1B H 0.1121 0.4518 0.4256 0.060 Uiso 1 1 calc GR . . . .
H1C H 0.1105 0.4743 0.4690 0.060 Uiso 1 1 calc GR . . . .
C2 C 0.12411(10) 0.62828(7) 0.41570(5) 0.0193(3) Uani 1 1 d . . . . .
C3 C 0.05750(11) 0.61090(7) 0.41732(5) 0.0225(4) Uani 1 1 d . . . . .
C4 C -0.02194(10) 0.59394(7) 0.41418(6) 0.0230(4) Uani 1 1 d . . . . .
C5 C -0.05553(11) 0.55912(8) 0.44249(6) 0.0285(4) Uani 1 1 d . . . . .
H5 H -0.0265 0.5473 0.4640 0.034 Uiso 1 1 calc R . . . .
C6 C -0.13166(12) 0.54205(9) 0.43884(7) 0.0332(4) Uani 1 1 d . . . . .
H6 H -0.1534 0.5191 0.4580 0.040 Uiso 1 1 calc R . . . .
C7 C -0.17541(12) 0.55879(9) 0.40699(7) 0.0339(5) Uani 1 1 d . . . . .
H7 H -0.2265 0.5473 0.4046 0.041 Uiso 1 1 calc R . . . .
C8 C -0.14259(12) 0.59295(10) 0.37854(7) 0.0383(5) Uani 1 1 d . . . . .
H8 H -0.1717 0.6041 0.3569 0.046 Uiso 1 1 calc R . . . .
C9 C -0.06680(12) 0.61067(9) 0.38204(7) 0.0322(4) Uani 1 1 d . . . . .
H9 H -0.0456 0.6339 0.3629 0.039 Uiso 1 1 calc R . . . .
C10 C 0.36075(10) 0.64393(7) 0.41241(5) 0.0195(3) Uani 1 1 d . . . . .
C11 C 0.43055(11) 0.64576(7) 0.41509(6) 0.0237(4) Uani 1 1 d . . . . .
C12 C 0.51307(11) 0.64996(8) 0.41897(6) 0.0271(4) Uani 1 1 d . . . . .
C13 C 0.54901(13) 0.63825(9) 0.45488(8) 0.0382(5) Uani 1 1 d . . . . .
H13 H 0.5195 0.6266 0.4762 0.046 Uiso 1 1 calc R . . . .
C14 C 0.62818(15) 0.64388(10) 0.45891(10) 0.0508(7) Uani 1 1 d . . . . .
H14 H 0.6513 0.6358 0.4830 0.061 Uiso 1 1 calc R . . . .
C15 C 0.67305(13) 0.66122(11) 0.42776(10) 0.0555(8) Uani 1 1 d . . . . .
H15 H 0.7262 0.6648 0.4306 0.067 Uiso 1 1 calc R . . . .
C16 C 0.63832(14) 0.67324(12) 0.39226(10) 0.0546(7) Uani 1 1 d . . . . .
H16 H 0.6683 0.6852 0.3712 0.065 Uiso 1 1 calc R . . . .
C17 C 0.55899(13) 0.66765(10) 0.38753(7) 0.0395(5) Uani 1 1 d . . . . .
H17 H 0.5364 0.6757 0.3634 0.047 Uiso 1 1 calc R . . . .
C18 C 0.18687(11) 0.55053(7) 0.33811(5) 0.0221(3) Uani 1 1 d . . . . .
C19 C 0.10629(11) 0.55161(8) 0.33621(6) 0.0267(4) Uani 1 1 d . . . . .
H19 H 0.0816 0.5860 0.3338 0.032 Uiso 1 1 calc R . . . .
C20 C 0.06172(12) 0.50346(9) 0.33775(6) 0.0332(4) Uani 1 1 d . . . . .
H20 H 0.0082 0.5058 0.3365 0.040 Uiso 1 1 calc R . . . .
C21 C 0.09754(13) 0.45205(9) 0.34117(7) 0.0358(5) Uani 1 1 d . . . . .
H21 H 0.0684 0.4194 0.3428 0.043 Uiso 1 1 calc R . . . .
C22 C 0.17750(13) 0.44963(8) 0.34207(6) 0.0327(4) Uani 1 1 d . . . . .
H22 H 0.2011 0.4147 0.3438 0.039 Uiso 1 1 calc R . . . .
C23 C 0.22443(12) 0.49751(8) 0.34050(5) 0.0253(4) Uani 1 1 d . . . . .
C24 C 0.30968(12) 0.48790(8) 0.33951(6) 0.0277(4) Uani 1 1 d . . . . .
C25 C 0.33866(14) 0.44455(9) 0.31589(7) 0.0384(5) Uani 1 1 d . . . . .
H25 H 0.3046 0.4225 0.3015 0.046 Uiso 1 1 calc R . . . .
C26 C 0.41710(16) 0.43408(10) 0.31371(8) 0.0474(6) Uani 1 1 d . . . . .
H26 H 0.4351 0.4050 0.2979 0.057 Uiso 1 1 calc R . . . .
C27 C 0.46891(14) 0.46643(10) 0.33474(8) 0.0429(5) Uani 1 1 d . . . . .
H27 H 0.5216 0.4596 0.3330 0.051 Uiso 1 1 calc R . . . .
C28 C 0.44100(12) 0.50930(9) 0.35854(7) 0.0334(4) Uani 1 1 d . . . . .
H28 H 0.4753 0.5312 0.3729 0.040 Uiso 1 1 calc R . . . .
C29 C 0.36264(11) 0.51962(8) 0.36093(6) 0.0265(4) Uani 1 1 d . . . . .
H29 H 0.3449 0.5483 0.3771 0.032 Uiso 1 1 calc R . . . .
C30 C 0.31390(10) 0.61857(7) 0.30913(5) 0.0218(3) Uani 1 1 d . . . . .
C31 C 0.31381(12) 0.58325(8) 0.27621(6) 0.0275(4) Uani 1 1 d . . . . .
H31 H 0.2744 0.5573 0.2729 0.033 Uiso 1 1 calc R . . . .
C32 C 0.37251(13) 0.58695(9) 0.24851(6) 0.0340(4) Uani 1 1 d . . . . .
H32 H 0.3722 0.5634 0.2267 0.041 Uiso 1 1 calc R . . . .
C33 C 0.43149(13) 0.62545(9) 0.25324(6) 0.0350(5) Uani 1 1 d . . . . .
H33 H 0.4705 0.6280 0.2345 0.042 Uiso 1 1 calc R . . . .
C34 C 0.43224(12) 0.66019(9) 0.28603(6) 0.0310(4) Uani 1 1 d . . . . .
H34 H 0.4719 0.6860 0.2893 0.037 Uiso 1 1 calc R . . . .
C35 C 0.37382(11) 0.65657(8) 0.31405(6) 0.0240(4) Uani 1 1 d . . . . .
H35 H 0.3749 0.6796 0.3361 0.029 Uiso 1 1 calc R . . . .
C36 C 0.16655(10) 0.66641(7) 0.31568(5) 0.0221(3) Uani 1 1 d . . . . .
C37 C 0.11474(11) 0.70063(8) 0.33579(6) 0.0257(4) Uani 1 1 d . . . . .
H37 H 0.1128 0.6991 0.3631 0.031 Uiso 1 1 calc R . . . .
C38 C 0.06596(12) 0.73691(8) 0.31581(7) 0.0319(4) Uani 1 1 d . . . . .
H38 H 0.0319 0.7596 0.3297 0.038 Uiso 1 1 calc R . . . .
C39 C 0.06825(12) 0.73925(9) 0.27504(7) 0.0365(5) Uani 1 1 d . . . . .
H39 H 0.0359 0.7636 0.2615 0.044 Uiso 1 1 calc R . . . .
C40 C 0.11861(14) 0.70537(11) 0.25479(7) 0.0420(5) Uani 1 1 d . . . . .
H40 H 0.1198 0.7068 0.2274 0.050 Uiso 1 1 calc R . . . .
C41 C 0.16770(12) 0.66909(10) 0.27468(6) 0.0334(4) Uani 1 1 d . . . . .
H41 H 0.2015 0.6465 0.2606 0.040 Uiso 1 1 calc R . . . .
C42 C 0.16769(10) 0.78496(7) 0.41633(5) 0.0213(3) Uani 1 1 d . . . . .
C43 C 0.10098(11) 0.76518(8) 0.43457(6) 0.0259(4) Uani 1 1 d . . . . .
H43 H 0.0969 0.7275 0.4412 0.031 Uiso 1 1 calc R . . . .
C44 C 0.04051(12) 0.80161(9) 0.44284(7) 0.0368(5) Uani 1 1 d . . . . .
H44 H -0.0034 0.7883 0.4555 0.044 Uiso 1 1 calc R . . . .
C45 C 0.04516(13) 0.85757(9) 0.43239(7) 0.0399(5) Uani 1 1 d . . . . .
H45 H 0.0043 0.8817 0.4378 0.048 Uiso 1 1 calc R . . . .
C46 C 0.11069(14) 0.87750(9) 0.41391(7) 0.0363(5) Uani 1 1 d . . . . .
H46 H 0.1138 0.9150 0.4067 0.044 Uiso 1 1 calc R . . . .
C47 C 0.17189(12) 0.84156(8) 0.40615(6) 0.0298(4) Uani 1 1 d . . . . .
H47 H 0.2161 0.8554 0.3941 0.036 Uiso 1 1 calc R . . . .
C48 C 0.31167(10) 0.77010(7) 0.37552(5) 0.0207(3) Uani 1 1 d . . . . .
C49 C 0.27973(11) 0.78637(7) 0.33954(6) 0.0248(4) Uani 1 1 d . . . . .
H49 H 0.2268 0.7836 0.3356 0.030 Uiso 1 1 calc R . . . .
C50 C 0.32663(13) 0.80660(8) 0.30964(6) 0.0297(4) Uani 1 1 d . . . . .
H50 H 0.3049 0.8176 0.2858 0.036 Uiso 1 1 calc R . . . .
C51 C 0.40571(13) 0.81056(8) 0.31504(6) 0.0330(4) Uani 1 1 d . . . . .
H51 H 0.4369 0.8240 0.2949 0.040 Uiso 1 1 calc R . . . .
C52 C 0.43819(12) 0.79446(8) 0.35067(6) 0.0306(4) Uani 1 1 d . . . . .
H52 H 0.4912 0.7972 0.3544 0.037 Uiso 1 1 calc R . . . .
C53 C 0.39146(11) 0.77422(7) 0.38078(6) 0.0250(4) Uani 1 1 d . . . . .
H53 H 0.4135 0.7634 0.4046 0.030 Uiso 1 1 calc R . . . .
C54 C 0.29859(10) 0.75754(7) 0.45927(5) 0.0202(3) Uani 1 1 d . . . . .
C55 C 0.32550(11) 0.81190(8) 0.46570(6) 0.0263(4) Uani 1 1 d . . . . .
H55 H 0.3199 0.8389 0.4462 0.032 Uiso 1 1 calc R . . . .
C56 C 0.36049(12) 0.82598(8) 0.50104(6) 0.0302(4) Uani 1 1 d . . . . .
H56 H 0.3791 0.8621 0.5050 0.036 Uiso 1 1 calc R . . . .
C57 C 0.36765(11) 0.78599(9) 0.53038(6) 0.0297(4) Uani 1 1 d . . . . .
H57 H 0.3918 0.7952 0.5540 0.036 Uiso 1 1 calc R . . . .
C58 C 0.33898(11) 0.73236(8) 0.52477(6) 0.0268(4) Uani 1 1 d . . . . .
H58 H 0.3430 0.7060 0.5448 0.032 Uiso 1 1 calc R . . . .
C59 C 0.30411(10) 0.71766(7) 0.48920(5) 0.0203(3) Uani 1 1 d . . . . .
C60 C 0.17032(10) 0.65280(7) 0.50937(5) 0.0210(3) Uani 1 1 d . . . . .
C61 C 0.13876(11) 0.70262(8) 0.52323(6) 0.0264(4) Uani 1 1 d . . . . .
H61 H 0.1645 0.7363 0.5190 0.032 Uiso 1 1 calc R . . . .
C62 C 0.06905(12) 0.70225(9) 0.54331(7) 0.0347(5) Uani 1 1 d . . . . .
H62 H 0.0483 0.7358 0.5524 0.042 Uiso 1 1 calc R . . . .
C63 C 0.03024(12) 0.65254(9) 0.54991(6) 0.0329(4) Uani 1 1 d . . . . .
H63 H -0.0164 0.6525 0.5634 0.039 Uiso 1 1 calc R . . . .
C64 C 0.06131(12) 0.60269(9) 0.53624(6) 0.0303(4) Uani 1 1 d . . . . .
H64 H 0.0355 0.5691 0.5406 0.036 Uiso 1 1 calc R . . . .
C65 C 0.13057(11) 0.60285(8) 0.51607(6) 0.0253(4) Uani 1 1 d . . . . .
H65 H 0.1509 0.5693 0.5069 0.030 Uiso 1 1 calc R . . . .
C66 C 0.31389(10) 0.59726(7) 0.50753(5) 0.0223(3) Uani 1 1 d . . . . .
C67 C 0.30888(12) 0.59578(8) 0.54863(6) 0.0282(4) Uani 1 1 d . . . . .
H67 H 0.2794 0.6224 0.5618 0.034 Uiso 1 1 calc R . . . .
C68 C 0.34792(14) 0.55463(9) 0.56995(7) 0.0368(5) Uani 1 1 d . . . . .
H68 H 0.3453 0.5543 0.5973 0.044 Uiso 1 1 calc R . . . .
C69 C 0.39054(13) 0.51424(9) 0.55034(7) 0.0404(5) Uani 1 1 d . . . . .
H69 H 0.4161 0.4865 0.5645 0.048 Uiso 1 1 calc R . . . .
C70 C 0.39497(13) 0.51534(9) 0.50976(7) 0.0382(5) Uani 1 1 d . . . . .
H70 H 0.4236 0.4882 0.4966 0.046 Uiso 1 1 calc R . . . .
C71 C 0.35720(11) 0.55658(8) 0.48834(6) 0.0284(4) Uani 1 1 d . . . . .
H71 H 0.3609 0.5570 0.4610 0.034 Uiso 1 1 calc R . . . .
H1 H 0.2606(15) 0.5692(12) 0.4185(8) 0.044(8) Uiso 1 1 d . . . . .
C78 C -0.16092(19) 0.72718(11) 0.32034(8) 0.0560(7) Uani 1 1 d . . . . .
H78 H -0.1785 0.6910 0.3158 0.067 Uiso 1 1 calc R . . . .
C79 C -0.15035(19) 0.74566(13) 0.35837(8) 0.0577(7) Uani 1 1 d . . . . .
H79 H -0.1613 0.7221 0.3795 0.069 Uiso 1 1 calc R . . . .
C80 C -0.12356(18) 0.79916(13) 0.36502(8) 0.0550(7) Uani 1 1 d . . . . .
H80 H -0.1153 0.8115 0.3906 0.066 Uiso 1 1 calc R . . . .
C81 C -0.10898(17) 0.83441(13) 0.33370(8) 0.0535(6) Uani 1 1 d . . . . .
H81 H -0.0914 0.8707 0.3381 0.064 Uiso 1 1 calc R . . . .
C82 C -0.12066(17) 0.81563(12) 0.29578(8) 0.0502(6) Uani 1 1 d . . . . .
H82 H -0.1116 0.8395 0.2746 0.060 Uiso 1 1 calc R . . . .
C83 C -0.14554(17) 0.76206(11) 0.28913(7) 0.0507(6) Uani 1 1 d . . . . .
H83 H -0.1520 0.7492 0.2635 0.061 Uiso 1 1 calc R . . . .
C84 C 0.19730(17) 0.46803(12) 0.20932(9) 0.0554(7) Uani 1 1 d . . . . .
H84 H 0.2270 0.4362 0.2135 0.067 Uiso 1 1 calc R . . . .
C85 C 0.20735(18) 0.49945(13) 0.17586(10) 0.0589(7) Uani 1 1 d . . . . .
H85 H 0.2440 0.4887 0.1574 0.071 Uiso 1 1 calc R . . . .
C86 C 0.16372(18) 0.54656(13) 0.16947(10) 0.0597(7) Uani 1 1 d . . . . .
H86 H 0.1709 0.5678 0.1468 0.072 Uiso 1 1 calc R . . . .
C87 C 0.10928(18) 0.56215(13) 0.19683(9) 0.0574(7) Uani 1 1 d . . . . .
H87 H 0.0792 0.5938 0.1925 0.069 Uiso 1 1 calc R . . . .
C88 C 0.09928(18) 0.53134(15) 0.23027(9) 0.0616(8) Uani 1 1 d . . . . .
H88 H 0.0629 0.5423 0.2488 0.074 Uiso 1 1 calc R . . . .
C89 C 0.14297(18) 0.48397(14) 0.23662(8) 0.0582(7) Uani 1 1 d . . . . .
H89 H 0.1357 0.4628 0.2593 0.070 Uiso 1 1 calc R . . . .
C72 C 0.64825(17) 0.8828(2) 0.36781(11) 0.0778(11) Uani 1 1 d . . . . .
H72 H 0.6551 0.8904 0.3944 0.093 Uiso 1 1 calc R . . . .
C73 C 0.6714(2) 0.83407(18) 0.35338(15) 0.0894(13) Uani 1 1 d . . . . .
H73 H 0.6942 0.8077 0.3698 0.107 Uiso 1 1 calc R . . . .
C74 C 0.6617(2) 0.82271(15) 0.31442(15) 0.0852(13) Uani 1 1 d . . . . .
H74 H 0.6782 0.7885 0.3043 0.102 Uiso 1 1 calc R . . . .
C75 C 0.62805(19) 0.86104(14) 0.28996(10) 0.0647(8) Uani 1 1 d . . . . .
H75 H 0.6214 0.8530 0.2634 0.078 Uiso 1 1 calc R . . . .
C76 C 0.6044(2) 0.91103(14) 0.30482(11) 0.0686(9) Uani 1 1 d . . . . .
H76 H 0.5815 0.9376 0.2886 0.082 Uiso 1 1 calc R . . . .
C77 C 0.61480(17) 0.92171(16) 0.34430(11) 0.0753(11) Uani 1 1 d . . . . .
H77 H 0.5988 0.9557 0.3549 0.090 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 2.6396(3) . ?
Ru1 P1 2.4057(4) . ?
Ru1 P2 2.3334(4) . ?
Ru1 P3 2.2927(4) . ?
Ru1 C2 2.0766(18) . ?
Ru1 C10 2.0476(18) . ?
Ru1 H1 1.72(3) . ?
Zn1 C1 1.947(2) . ?
Zn1 C2 2.1123(17) . ?
Zn1 C3 2.4415(18) . ?
Zn1 H1 1.76(3) . ?
P1 C18 1.8526(18) . ?
P1 C30 1.8337(18) . ?
P1 C36 1.8536(18) . ?
P2 C42 1.8390(18) . ?
P2 C48 1.8299(18) . ?
P2 C54 1.8394(18) . ?
P3 C59 1.8311(18) . ?
P3 C60 1.8331(18) . ?
P3 C66 1.8435(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.228(3) . ?
C3 C4 1.439(3) . ?
C4 C5 1.398(3) . ?
C4 C9 1.399(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.214(3) . ?
C11 C12 1.440(3) . ?
C12 C13 1.398(3) . ?
C12 C17 1.397(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.398(3) . ?
C18 C23 1.425(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.404(3) . ?
C23 C24 1.496(3) . ?
C24 C25 1.402(3) . ?
C24 C29 1.395(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.401(3) . ?
C30 C35 1.389(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.392(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.393(3) . ?
C36 C41 1.395(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.374(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.394(3) . ?
C42 C47 1.396(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.391(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.382(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.397(3) . ?
C48 C53 1.398(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.388(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.386(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.389(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.391(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.396(2) . ?
C54 C59 1.396(2) . ?
C55 H55 0.9300 . ?
C55 C56 1.386(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.386(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.386(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.396(3) . ?
C60 C61 1.391(3) . ?
C60 C65 1.396(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.388(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.382(3) . ?
C63 H63 0.9300 . ?
C63 C64 1.386(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.382(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.399(3) . ?
C66 C71 1.390(3) . ?
C67 H67 0.9300 . ?
C67 C68 1.396(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.385(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.381(3) . ?
C70 H70 0.9300 . ?
C70 C71 1.388(3) . ?
C71 H71 0.9300 . ?
C78 H78 0.9300 . ?
C78 C79 1.378(4) . ?
C78 C83 1.374(4) . ?
C79 H79 0.9300 . ?
C79 C80 1.377(4) . ?
C80 H80 0.9300 . ?
C80 C81 1.380(4) . ?
C81 H81 0.9300 . ?
C81 C82 1.379(4) . ?
C82 H82 0.9300 . ?
C82 C83 1.368(4) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C84 C85 1.373(4) . ?
C84 C89 1.375(4) . ?
C85 H85 0.9300 . ?
C85 C86 1.372(4) . ?
C86 H86 0.9300 . ?
C86 C87 1.376(4) . ?
C87 H87 0.9300 . ?
C87 C88 1.364(4) . ?
C88 H88 0.9300 . ?
C88 C89 1.378(4) . ?
C89 H89 0.9300 . ?
C72 H72 0.9300 . ?
C72 C73 1.324(6) . ?
C72 C77 1.355(5) . ?
C73 H73 0.9300 . ?
C73 C74 1.362(6) . ?
C74 H74 0.9300 . ?
C74 C75 1.367(5) . ?
C75 H75 0.9300 . ?
C75 C76 1.359(5) . ?
C76 H76 0.9300 . ?
C76 C77 1.377(5) . ?
C77 H77 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 H1 41.2(9) . . ?
P1 Ru1 Zn1 88.227(12) . . ?
P1 Ru1 H1 86.0(9) . . ?
P2 Ru1 Zn1 150.754(13) . . ?
P2 Ru1 P1 101.469(15) . . ?
P2 Ru1 H1 164.8(9) . . ?
P3 Ru1 Zn1 88.734(13) . . ?
P3 Ru1 P1 174.253(15) . . ?
P3 Ru1 P2 83.506(15) . . ?
P3 Ru1 H1 88.5(9) . . ?
C2 Ru1 Zn1 51.54(5) . . ?
C2 Ru1 P1 86.92(5) . . ?
C2 Ru1 P2 101.00(5) . . ?
C2 Ru1 P3 95.00(5) . . ?
C2 Ru1 H1 92.5(9) . . ?
C10 Ru1 Zn1 123.38(5) . . ?
C10 Ru1 P1 94.17(5) . . ?
C10 Ru1 P2 83.76(5) . . ?
C10 Ru1 P3 83.44(5) . . ?
C10 Ru1 C2 174.82(7) . . ?
C10 Ru1 H1 82.5(9) . . ?
Ru1 Zn1 H1 40.2(9) . . ?
C1 Zn1 Ru1 160.57(8) . . ?
C1 Zn1 C2 146.30(9) . . ?
C1 Zn1 C3 116.92(9) . . ?
C1 Zn1 H1 122.7(9) . . ?
C2 Zn1 Ru1 50.34(5) . . ?
C2 Zn1 C3 30.20(7) . . ?
C2 Zn1 H1 90.3(9) . . ?
C3 Zn1 Ru1 80.52(4) . . ?
C3 Zn1 H1 120.3(9) . . ?
C18 P1 Ru1 107.78(6) . . ?
C18 P1 C36 102.50(8) . . ?
C30 P1 Ru1 125.10(6) . . ?
C30 P1 C18 104.14(8) . . ?
C30 P1 C36 99.11(8) . . ?
C36 P1 Ru1 115.60(6) . . ?
C42 P2 Ru1 124.75(6) . . ?
C42 P2 C54 97.98(8) . . ?
C48 P2 Ru1 117.42(6) . . ?
C48 P2 C42 103.27(8) . . ?
C48 P2 C54 102.91(8) . . ?
C54 P2 Ru1 106.84(6) . . ?
C59 P3 Ru1 108.66(6) . . ?
C59 P3 C60 103.17(8) . . ?
C59 P3 C66 106.54(8) . . ?
C60 P3 Ru1 116.75(6) . . ?
C60 P3 C66 100.17(8) . . ?
C66 P3 Ru1 119.90(6) . . ?
Zn1 C1 H1A 109.5 . . ?
Zn1 C1 H1B 109.5 . . ?
Zn1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Ru1 C2 Zn1 78.12(6) . . ?
C3 C2 Ru1 167.82(15) . . ?
C3 C2 Zn1 89.90(12) . . ?
C2 C3 Zn1 59.90(11) . . ?
C2 C3 C4 172.4(2) . . ?
C4 C3 Zn1 124.39(12) . . ?
C5 C4 C3 120.98(18) . . ?
C5 C4 C9 118.37(18) . . ?
C9 C4 C3 120.62(17) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.63(19) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.42(19) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 H9 119.8 . . ?
C8 C9 C4 120.48(19) . . ?
C8 C9 H9 119.8 . . ?
C11 C10 Ru1 175.10(16) . . ?
C10 C11 C12 177.9(2) . . ?
C13 C12 C11 120.6(2) . . ?
C17 C12 C11 121.1(2) . . ?
C17 C12 C13 118.3(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.9(3) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.3(3) . . ?
C16 C17 H17 119.9 . . ?
C19 C18 P1 114.60(14) . . ?
C19 C18 C23 118.37(17) . . ?
C23 C18 P1 126.54(15) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 C18 122.67(19) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.22(19) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 118.5 . . ?
C21 C22 C23 122.96(19) . . ?
C23 C22 H22 118.5 . . ?
C18 C23 C24 125.89(17) . . ?
C22 C23 C18 117.41(19) . . ?
C22 C23 C24 116.63(17) . . ?
C25 C24 C23 118.68(19) . . ?
C29 C24 C23 123.72(17) . . ?
C29 C24 C25 117.6(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(2) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.28(19) . . ?
C28 C29 H29 119.4 . . ?
C31 C30 P1 121.56(15) . . ?
C35 C30 P1 118.89(14) . . ?
C35 C30 C31 119.33(17) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.14(19) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.31(19) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.76(19) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.30(19) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.14(18) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 P1 119.71(14) . . ?
C37 C36 C41 118.17(17) . . ?
C41 C36 P1 122.11(15) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.25(19) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(2) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.63(19) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(2) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 H41 119.8 . . ?
C40 C41 C36 120.4(2) . . ?
C40 C41 H41 119.8 . . ?
C43 C42 P2 117.87(14) . . ?
C43 C42 C47 118.75(17) . . ?
C47 C42 P2 122.83(15) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.20(18) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.77(19) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.1(2) . . ?
C47 C46 H46 120.0 . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.70(19) . . ?
C46 C47 H47 119.7 . . ?
C49 C48 P2 120.01(14) . . ?
C49 C48 C53 118.97(17) . . ?
C53 C48 P2 120.73(14) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.34(19) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.40(19) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.81(18) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.06(19) . . ?
C53 C52 H52 120.0 . . ?
C48 C53 H53 119.8 . . ?
C52 C53 C48 120.41(19) . . ?
C52 C53 H53 119.8 . . ?
C55 C54 P2 121.86(14) . . ?
C55 C54 C59 119.78(17) . . ?
C59 C54 P2 118.28(13) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.47(18) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.69(18) . . ?
C57 C56 H56 120.2 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.32(18) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.42(18) . . ?
C59 C58 H58 119.8 . . ?
C54 C59 P3 116.32(13) . . ?
C58 C59 P3 124.29(14) . . ?
C58 C59 C54 119.26(16) . . ?
C61 C60 P3 123.19(14) . . ?
C61 C60 C65 118.73(17) . . ?
C65 C60 P3 117.93(14) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.24(18) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.60(19) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 120.2 . . ?
C62 C63 C64 119.56(18) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.07(18) . . ?
C65 C64 H64 120.0 . . ?
C60 C65 H65 119.6 . . ?
C64 C65 C60 120.81(18) . . ?
C64 C65 H65 119.6 . . ?
C67 C66 P3 119.89(14) . . ?
C71 C66 P3 121.04(15) . . ?
C71 C66 C67 118.95(17) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 C66 120.4(2) . . ?
C68 C67 H67 119.8 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 119.9(2) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.1 . . ?
C70 C69 C68 119.78(19) . . ?
C70 C69 H69 120.1 . . ?
C69 C70 H70 119.7 . . ?
C69 C70 C71 120.7(2) . . ?
C71 C70 H70 119.7 . . ?
C66 C71 H71 119.9 . . ?
C70 C71 C66 120.3(2) . . ?
C70 C71 H71 119.9 . . ?
C79 C78 H78 119.9 . . ?
C83 C78 H78 119.9 . . ?
C83 C78 C79 120.3(3) . . ?
C78 C79 H79 120.2 . . ?
C78 C79 C80 119.7(3) . . ?
C80 C79 H79 120.2 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.0(3) . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 120.2 . . ?
C82 C81 C80 119.7(3) . . ?
C82 C81 H81 120.2 . . ?
C81 C82 H82 119.9 . . ?
C83 C82 C81 120.3(2) . . ?
C83 C82 H82 119.9 . . ?
C78 C83 H83 120.0 . . ?
C82 C83 C78 120.0(3) . . ?
C82 C83 H83 120.0 . . ?
C85 C84 H84 120.2 . . ?
C85 C84 C89 119.6(3) . . ?
C89 C84 H84 120.2 . . ?
C84 C85 H85 119.7 . . ?
C86 C85 C84 120.6(3) . . ?
C86 C85 H85 119.7 . . ?
C85 C86 H86 120.2 . . ?
C85 C86 C87 119.5(3) . . ?
C87 C86 H86 120.2 . . ?
C86 C87 H87 119.9 . . ?
C88 C87 C86 120.3(3) . . ?
C88 C87 H87 119.9 . . ?
C87 C88 H88 119.9 . . ?
C87 C88 C89 120.2(3) . . ?
C89 C88 H88 119.9 . . ?
C84 C89 C88 119.9(3) . . ?
C84 C89 H89 120.1 . . ?
C88 C89 H89 120.1 . . ?
C73 C72 H72 119.6 . . ?
C73 C72 C77 120.9(4) . . ?
C77 C72 H72 119.6 . . ?
C72 C73 H73 120.1 . . ?
C72 C73 C74 119.8(4) . . ?
C74 C73 H73 120.1 . . ?
C73 C74 H74 119.7 . . ?
C73 C74 C75 120.7(4) . . ?
C75 C74 H74 119.7 . . ?
C74 C75 H75 120.3 . . ?
C76 C75 C74 119.4(3) . . ?
C76 C75 H75 120.3 . . ?
C75 C76 H76 120.5 . . ?
C75 C76 C77 119.0(3) . . ?
C77 C76 H76 120.5 . . ?
C72 C77 C76 120.2(3) . . ?
C72 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?

#===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_s19mkw5
_database_code_depnum_ccdc_archive 'CCDC 1937664'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;
_audit_creation_date             2019-03-20
_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         'C63 H49 P3 Ru Zn'
_chemical_formula_sum            'C65 H53 O0.50 P3 Ru Zn'
_chemical_formula_weight         1101.42
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'red block crystals'
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'
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'
O O 0.0492 0.0322 '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                   10.8687(2)
_cell_length_b                   12.1871(3)
_cell_length_c                   20.5157(5)
_cell_angle_alpha                79.451(2)
_cell_angle_beta                 81.396(2)
_cell_angle_gamma                80.252(2)
_cell_volume                     2613.17(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17970
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.9930
_cell_measurement_theta_min      4.1390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71876
_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            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.064
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30751
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.107
_diffrn_reflns_theta_min         4.015
_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 0.993
_diffrn_measured_fraction_theta_max 0.987
_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                9537
_reflns_number_total             10334
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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         0.667
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         10334
_refine_ls_number_restraints     265
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.019
_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)+(0.0326P)²+1.3455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          
;
The asymmetric unit in this structure resolved beautifully, 
once the rampant disorder was addressed. In particular, Zn1, 
P3, the methyl group based on C1 and the phenyl groups based 
on C34, C40, C41, C45 and C58 were all treated for 53:47 
disorder. Some distance and ADP restraints were included 
in the model (on merit), in disordered regions - to assist 
convergence.
There was also a modicum of disordered solvent in the 
asymmetric unit, which did not lend itself to being 
modelled. As such, this was treated with the solvent 
mask algorithm available in Olex-2, and an allowance 
for 1 molecule of THF per unit cell has been made in 
the formula presented herein, to account for the 
pre-squeeze electron density evident in the difference 
Fourier electron density map.

;
_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
 P1-C52A \\sim P1-C51 \\sim P1-C58A \\sim P1-C58
 with sigma of 0.005
 C34-C35 \\sim C34-C35A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C36-C37 \\sim C36A-C37
 with sigma of 0.02
 C36-C37A \\sim C36A-C37A
 with sigma of 0.02
 P2-C34 \\sim P2-C34A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35
 with sigma of 0.02
 C34-C39 \\sim C34A-C39
 with sigma of 0.02
 C34-C39A \\sim C34A-C39A
 with sigma of 0.02
 C34-C35A \\sim C34A-C35A
 with sigma of 0.02
 C36A-C35A \\sim C36-C35 \\sim C37-C36 \\sim C37A-C36A \\sim C38A-C37A \\sim
C38-C37 \\sim C39A-C38A ~
 C39-C38 \\sim C39-C34 \\sim C35-C34 \\sim C35A-C34A
 with sigma of 0.005
3. Restrained planarity
 C34, C35, C36, C37, C38, C39
 with sigma of 0.1
 C34A, C35A, C36A, C37A, C38A, C39A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.01
C0AA \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.01
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.01
C52A \\sim C53A \\sim C54A \\sim C55A \\sim C56A \\sim C57A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.01
C40A \\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim C45A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.01
C36 \\sim C36A: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01
Uanis(C34) = Uanis(C34A)
5. Others
 Fixed Sof: Zn1(0.53) P3(0.53) C0AA(0.53) H0AA(0.53) C1(0.53) H1A(0.53)
 H1B(0.53) H1C(0.53) C34(0.53) C35(0.53) H35(0.53) C36(0.53) H36(0.53)
 C37(0.53) H37(0.53) C38(0.53) H38(0.53) C39(0.53) C40(0.53) C41(0.53)
 H41(0.53) C42(0.53) H42(0.53) C43(0.53) H43(0.53) C44(0.53) H44(0.53)
 C45(0.53) C46(0.53) H46(0.53) C47(0.53) H47(0.53) C48(0.53) H48(0.53)
 C49(0.53) H49(0.53) C50(0.53) H50(0.53) C51(0.53) C52(0.53) H52(0.53)
 C53(0.53) H53(0.53) C54(0.53) H54(0.53) C55(0.53) H55(0.53) C56(0.53)
 H56(0.53) C58(0.53) C59(0.53) H59(0.53) C60(0.53) H60(0.53) C61(0.53)
 H61(0.53) C62(0.53) H62(0.53) C63(0.53) H63(0.53) Zn1A(0.47) P3A(0.47)
 C1A(0.47) H1AA(0.47) H1AB(0.47) H1AC(0.47) C34A(0.47) C35A(0.47) H35A(0.47)
 C36A(0.47) H36A(0.47) C37A(0.47) H37A(0.47) C38A(0.47) H38A(0.47) C39A(0.47)
 C40A(0.47) C41A(0.47) H41A(0.47) C42A(0.47) H42A(0.47) C43A(0.47) H43A(0.47)
 C44A(0.47) H44A(0.47) C45A(0.47) H45A(0.47) C46A(0.47) C47A(0.47) H47A(0.47)
 C48A(0.47) H48A(0.47) C49A(0.47) H49A(0.47) C50A(0.47) H50A(0.47) C51A(0.47)
 H51A(0.47) C52A(0.47) C53A(0.47) H53A(0.47) C54A(0.47) H54A(0.47) C55A(0.47)
 H55A(0.47) C56A(0.47) H56A(0.47) C57A(0.47) H57A(0.47) C58A(0.47) C59A(0.47)
 H59A(0.47) C60A(0.47) H60A(0.47) C61A(0.47) H61A(0.47) C62A(0.47) H62A(0.47)
 C63A(0.47) H63A(0.47)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C0AA(H0AA), C35(H35),
 C36(H36), C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63),
 C35A(H35A), C36A(H36A), C37A(H37A), C38A(H38A), C41A(H41A), C42A(H42A),
 C43A(H43A), C44A(H44A), C45A(H45A), C47A(H47A), C48A(H48A), C49A(H49A),
 C50A(H50A), C51A(H51A), C53A(H53A), C54A(H54A), C55A(H55A), C56A(H56A),
 C57A(H57A), C59A(H59A), C60A(H60A), C61A(H61A), C62A(H62A), C63A(H63A)
6.b Fitted hexagon refined as free rotating group:
 C51(C52,C53,C54,C55,C56), C58(C59,C60,C61,C62,C63), C52A(C53A,C54A,C55A,C56A,
 C57A), C58A(C59A,C60A,C61A,C62A,C63A)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC)
;
_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 0.36354(2) 0.76251(2) 0.25948(2) 0.02339(5) Uani 1 1 d . . . . .
P1 P 0.24870(5) 0.69720(5) 0.35919(2) 0.02868(11) Uani 1 1 d D . . . .
P2 P 0.43511(4) 0.86159(4) 0.16048(2) 0.02274(10) Uani 1 1 d D . . . .
C2 C 0.3555(2) 0.89670(17) 0.31344(10) 0.0279(4) Uani 1 1 d . . . . .
C3 C 0.4713(2) 0.92692(18) 0.32365(10) 0.0298(4) Uani 1 1 d . . . . .
H3 H 0.5442 0.9020 0.2972 0.036 Uiso 1 1 calc R . . . .
C4 C 0.4804(2) 0.99076(18) 0.37041(11) 0.0299(4) Uani 1 1 d . . . . .
H4 H 0.5583 1.0087 0.3748 0.036 Uiso 1 1 calc R . . . .
C5 C 0.3727(2) 1.02987(17) 0.41225(10) 0.0273(4) Uani 1 1 d . . . . .
C6 C 0.3817(2) 1.08787(19) 0.46513(11) 0.0323(4) Uani 1 1 d . . . . .
H6 H 0.4589 1.1065 0.4700 0.039 Uiso 1 1 calc R . . . .
C7 C 0.2790(2) 1.11645(19) 0.50867(11) 0.0343(5) Uani 1 1 d . . . . .
H7 H 0.2864 1.1536 0.5434 0.041 Uiso 1 1 calc R . . . .
C8 C 0.1617(2) 1.08974(18) 0.50109(10) 0.0300(4) Uani 1 1 d . . . . .
H8 H 0.0922 1.1070 0.5318 0.036 Uiso 1 1 calc R . . . .
C9 C 0.1487(2) 1.03846(17) 0.44878(10) 0.0265(4) Uani 1 1 d . . . . .
H9 H 0.0696 1.0243 0.4435 0.032 Uiso 1 1 calc R . . . .
C10 C 0.25368(19) 1.00672(16) 0.40258(9) 0.0250(4) Uani 1 1 d . . . . .
C11 C 0.2476(2) 0.94383(17) 0.35055(10) 0.0261(4) Uani 1 1 d . . . . .
C12 C 0.1229(2) 0.91533(18) 0.34209(9) 0.0283(4) Uani 1 1 d . . . . .
C13 C 0.0221(2) 1.00089(19) 0.32314(9) 0.0289(4) Uani 1 1 d . . . . .
C14 C 0.0349(2) 1.1176(2) 0.30843(10) 0.0323(4) Uani 1 1 d . . . . .
H14 H 0.1111 1.1397 0.3121 0.039 Uiso 1 1 calc R . . . .
C15 C -0.0625(2) 1.1978(2) 0.28902(12) 0.0392(5) Uani 1 1 d . . . . .
H15 H -0.0521 1.2735 0.2797 0.047 Uiso 1 1 calc R . . . .
C16 C -0.1790(2) 1.1661(2) 0.28299(12) 0.0431(6) Uani 1 1 d . . . . .
H16 H -0.2450 1.2210 0.2698 0.052 Uiso 1 1 calc R . . . .
C17 C -0.1947(2) 1.0563(2) 0.29629(11) 0.0406(5) Uani 1 1 d . . . . .
H17 H -0.2720 1.0366 0.2924 0.049 Uiso 1 1 calc R . . . .
C18 C -0.0956(2) 0.9703(2) 0.31604(10) 0.0336(5) Uani 1 1 d . . . . .
C19 C -0.1095(2) 0.8548(2) 0.32848(11) 0.0360(5) Uani 1 1 d . . . . .
H19 H -0.1864 0.8340 0.3250 0.043 Uiso 1 1 calc R . . . .
C20 C -0.0118(2) 0.7732(2) 0.34545(11) 0.0337(5) Uani 1 1 d . . . . .
H20 H -0.0228 0.6977 0.3531 0.040 Uiso 1 1 calc R . . . .
C21 C 0.1063(2) 0.80256(19) 0.35147(10) 0.0288(4) Uani 1 1 d . . . . .
C22 C 0.30234(18) 0.94666(17) 0.11959(10) 0.0253(4) Uani 1 1 d . . . . .
C23 C 0.2135(2) 1.01133(19) 0.15871(11) 0.0315(4) Uani 1 1 d . . . . .
H23 H 0.2262 1.0136 0.2022 0.038 Uiso 1 1 calc R . . . .
C24 C 0.1065(2) 1.0723(2) 0.13357(12) 0.0391(5) Uani 1 1 d . . . . .
H24 H 0.0479 1.1152 0.1601 0.047 Uiso 1 1 calc R . . . .
C25 C 0.0871(2) 1.0691(2) 0.06897(13) 0.0416(5) Uani 1 1 d . . . . .
H25 H 0.0154 1.1101 0.0520 0.050 Uiso 1 1 calc R . . . .
C26 C 0.1737(2) 1.0053(2) 0.02977(12) 0.0426(6) Uani 1 1 d . . . . .
H26 H 0.1601 1.0031 -0.0136 0.051 Uiso 1 1 calc R . . . .
C27 C 0.2816(2) 0.9442(2) 0.05461(11) 0.0351(5) Uani 1 1 d . . . . .
H27 H 0.3400 0.9016 0.0277 0.042 Uiso 1 1 calc R . . . .
C28 C 0.54896(19) 0.96144(18) 0.14867(10) 0.0276(4) Uani 1 1 d . . . . .
C29 C 0.5173(2) 1.0753(2) 0.12630(13) 0.0375(5) Uani 1 1 d . . . . .
H29 H 0.4358 1.1037 0.1168 0.045 Uiso 1 1 calc R . . . .
C30 C 0.6069(3) 1.1481(2) 0.11792(15) 0.0492(6) Uani 1 1 d . . . . .
H30 H 0.5848 1.2247 0.1031 0.059 Uiso 1 1 calc R . . . .
C31 C 0.7272(3) 1.1066(3) 0.13146(13) 0.0467(6) Uani 1 1 d . . . . .
H31 H 0.7868 1.1552 0.1256 0.056 Uiso 1 1 calc R . . . .
C32 C 0.7601(2) 0.9934(3) 0.15363(12) 0.0435(6) Uani 1 1 d . . . . .
H32 H 0.8420 0.9656 0.1626 0.052 Uiso 1 1 calc R . . . .
C33 C 0.6713(2) 0.9202(2) 0.16270(11) 0.0358(5) Uani 1 1 d . . . . .
H33 H 0.6938 0.8438 0.1781 0.043 Uiso 1 1 calc R . . . .
Zn1 Zn 0.55919(5) 0.67278(5) 0.28099(3) 0.03385(12) Uani 0.53 1 d . . P A 1
P3 P 0.35253(9) 0.63857(8) 0.18598(5) 0.02357(18) Uani 0.53 1 d . . P A 1
C0AA C 0.3037(13) 0.3063(10) 0.1955(6) 0.041(2) Uani 0.53 1 d . U P A 1
H0AA H 0.2563 0.2680 0.1756 0.049 Uiso 0.53 1 calc R . P A 1
C1 C 0.7244(5) 0.6052(6) 0.3092(4) 0.0682(19) Uani 0.53 1 d . . P A 1
H1A H 0.7893 0.6389 0.2792 0.102 Uiso 0.53 1 calc GR . P A 1
H1B H 0.7369 0.5255 0.3085 0.102 Uiso 0.53 1 calc GR . P A 1
H1C H 0.7275 0.6181 0.3537 0.102 Uiso 0.53 1 calc GR . P A 1
C34 C 0.5117(11) 0.7671(5) 0.1016(4) 0.0308(4) Uani 0.53 1 d D U P A 1
C35 C 0.5960(8) 0.7983(12) 0.0458(3) 0.0243(19) Uani 0.53 1 d D U P A 1
H35 H 0.6197 0.8699 0.0372 0.029 Uiso 0.53 1 calc R . P A 1
C36 C 0.6442(14) 0.7204(7) 0.0034(7) 0.040(3) Uani 0.53 1 d D U P A 1
H36 H 0.7020 0.7400 -0.0334 0.048 Uiso 0.53 1 calc R . P A 1
C37 C 0.6079(8) 0.6142(7) 0.0148(4) 0.043(2) Uani 0.53 1 d D U P A 1
H37 H 0.6400 0.5632 -0.0143 0.051 Uiso 0.53 1 calc R . P A 1
C38 C 0.5229(5) 0.5851(4) 0.0704(2) 0.0337(9) Uani 0.53 1 d D U P A 1
H38 H 0.5001 0.5132 0.0793 0.040 Uiso 0.53 1 calc R . P A 1
C39 C 0.4714(4) 0.6623(3) 0.1128(2) 0.0272(9) Uani 0.53 1 d D U P A 1
C40 C 0.3672(7) 0.4828(6) 0.2053(4) 0.0275(14) Uani 0.53 1 d . U P A 1
C41 C 0.3003(7) 0.4236(7) 0.1761(3) 0.0349(14) Uani 0.53 1 d . U P A 1
H41 H 0.2520 0.4615 0.1428 0.042 Uiso 0.53 1 calc R . P A 1
C42 C 0.3776(9) 0.2469(6) 0.2444(5) 0.0409(16) Uani 0.53 1 d . U P A 1
H42 H 0.3802 0.1695 0.2579 0.049 Uiso 0.53 1 calc R . P A 1
C43 C 0.4472(6) 0.3092(8) 0.2721(4) 0.0516(16) Uani 0.53 1 d . U P A 1
H43 H 0.4993 0.2720 0.3038 0.062 Uiso 0.53 1 calc R . P A 1
C44 C 0.4407(7) 0.4251(7) 0.2535(4) 0.0452(15) Uani 0.53 1 d . U P A 1
H44 H 0.4865 0.4643 0.2737 0.054 Uiso 0.53 1 calc R . P A 1
C45 C 0.2095(4) 0.6766(3) 0.14268(19) 0.0263(7) Uani 0.53 1 d . . P A 1
C46 C 0.1006(6) 0.7213(5) 0.1789(3) 0.0357(12) Uani 0.53 1 d . . P A 1
H46 H 0.1019 0.7291 0.2231 0.043 Uiso 0.53 1 calc R . P A 1
C47 C -0.0108(6) 0.7549(5) 0.1502(3) 0.0465(14) Uani 0.53 1 d . . P A 1
H47 H -0.0833 0.7843 0.1753 0.056 Uiso 0.53 1 calc R . P A 1
C48 C -0.0137(5) 0.7448(5) 0.0849(3) 0.0473(12) Uani 0.53 1 d . . P A 1
H48 H -0.0886 0.7658 0.0660 0.057 Uiso 0.53 1 calc R . P A 1
C49 C 0.0962(5) 0.7028(4) 0.0469(2) 0.0434(11) Uani 0.53 1 d . . P A 1
H49 H 0.0952 0.6973 0.0024 0.052 Uiso 0.53 1 calc R . P A 1
C50 C 0.2062(4) 0.6695(4) 0.0760(2) 0.0327(8) Uani 0.53 1 d . . P A 1
H50 H 0.2792 0.6420 0.0506 0.039 Uiso 0.53 1 calc R . P A 1
C51 C 0.1878(10) 0.5608(5) 0.3825(6) 0.031(3) Uani 0.53 1 d D U P B 1
C52 C 0.1865(11) 0.4931(7) 0.4449(5) 0.042(2) Uani 0.53 1 d G U P B 1
H52 H 0.2152 0.5169 0.4797 0.051 Uiso 0.53 1 calc R . P B 1
C53 C 0.1422(12) 0.3900(7) 0.4553(6) 0.055(3) Uani 0.53 1 d G U P B 1
H53 H 0.1414 0.3448 0.4971 0.065 Uiso 0.53 1 calc R . P B 1
C54 C 0.0993(12) 0.3545(6) 0.4032(7) 0.058(4) Uani 0.53 1 d G U P B 1
H54 H 0.0697 0.2855 0.4102 0.070 Uiso 0.53 1 calc R . P B 1
C55 C 0.1006(11) 0.4222(8) 0.3408(6) 0.048(3) Uani 0.53 1 d G U P B 1
H55 H 0.0719 0.3984 0.3060 0.058 Uiso 0.53 1 calc R . P B 1
C56 C 0.1449(10) 0.5253(7) 0.3304(5) 0.037(2) Uani 0.53 1 d G U P B 1
H56 H 0.1458 0.5705 0.2887 0.044 Uiso 0.53 1 calc R . P B 1
C58 C 0.2880(8) 0.7193(8) 0.4397(3) 0.0237(16) Uani 0.53 1 d D . P B 1
C59 C 0.1987(5) 0.7557(9) 0.4901(4) 0.0333(16) Uani 0.53 1 d G . P B 1
H59 H 0.1143 0.7725 0.4836 0.040 Uiso 0.53 1 calc R . P B 1
C60 C 0.2356(5) 0.7670(7) 0.5503(3) 0.0442(16) Uani 0.53 1 d G . P B 1
H60 H 0.1759 0.7914 0.5840 0.053 Uiso 0.53 1 calc R . P B 1
C61 C 0.3619(6) 0.7419(5) 0.5600(2) 0.0493(18) Uani 0.53 1 d G . P B 1
H61 H 0.3866 0.7495 0.6002 0.059 Uiso 0.53 1 calc R . P B 1
C62 C 0.4511(4) 0.7055(4) 0.5095(3) 0.0427(15) Uani 0.53 1 d G . P B 1
H62 H 0.5356 0.6887 0.5160 0.051 Uiso 0.53 1 calc R . P B 1
C63 C 0.4142(7) 0.6942(5) 0.4493(2) 0.0340(16) Uani 0.53 1 d G . P B 1
H63 H 0.4739 0.6698 0.4156 0.041 Uiso 0.53 1 calc R . P B 1
Zn1A Zn 0.19413(6) 0.75973(5) 0.20650(3) 0.02995(13) Uani 0.47 1 d . . P A 2
P3A P 0.46758(11) 0.60899(9) 0.21905(5) 0.0275(2) Uani 0.47 1 d . . P A 2
C1A C 0.0541(8) 0.7474(7) 0.1602(4) 0.0447(16) Uani 0.47 1 d . . P A 2
H1AA H 0.0497 0.8054 0.1217 0.067 Uiso 0.47 1 calc GR . P A 2
H1AB H -0.0229 0.7561 0.1898 0.067 Uiso 0.47 1 calc GR . P A 2
H1AC H 0.0668 0.6748 0.1464 0.067 Uiso 0.47 1 calc GR . P A 2
C34A C 0.5129(13) 0.7659(6) 0.1019(4) 0.0308(4) Uani 0.47 1 d D . P A 2
C35A C 0.5701(10) 0.7991(14) 0.0375(4) 0.029(3) Uani 0.47 1 d D . P A 2
H35A H 0.5643 0.8754 0.0198 0.034 Uiso 0.47 1 calc R . P A 2
C36A C 0.6355(16) 0.7199(6) -0.0007(8) 0.046(4) Uani 0.47 1 d D U P A 2
H36A H 0.6751 0.7428 -0.0433 0.055 Uiso 0.47 1 calc R . P A 2
C37A C 0.6409(10) 0.6061(7) 0.0257(3) 0.050(3) Uani 0.47 1 d D . P A 2
H37A H 0.6806 0.5533 -0.0010 0.060 Uiso 0.47 1 calc R . P A 2
C38A C 0.5895(7) 0.5680(4) 0.0903(3) 0.0477(14) Uani 0.47 1 d D . P A 2
H38A H 0.5955 0.4912 0.1069 0.057 Uiso 0.47 1 calc R . P A 2
C39A C 0.5287(6) 0.6473(4) 0.1297(3) 0.0332(11) Uani 0.47 1 d D . P A 2
C40A C 0.4159(9) 0.4739(8) 0.2168(5) 0.0359(19) Uani 0.47 1 d . U P A 2
C41A C 0.3291(8) 0.4741(8) 0.1754(5) 0.0469(18) Uani 0.47 1 d . U P A 2
H41A H 0.3016 0.5411 0.1484 0.056 Uiso 0.47 1 calc R . P A 2
C42A C 0.2809(10) 0.3784(12) 0.1723(5) 0.055(2) Uani 0.47 1 d . U P A 2
H42A H 0.2231 0.3811 0.1427 0.066 Uiso 0.47 1 calc R . P A 2
C43A C 0.3177(15) 0.2790(15) 0.2126(8) 0.061(4) Uani 0.47 1 d . U P A 2
H43A H 0.2834 0.2145 0.2116 0.073 Uiso 0.47 1 calc R . P A 2
C44A C 0.4044(13) 0.2764(8) 0.2537(6) 0.062(3) Uani 0.47 1 d . U P A 2
H44A H 0.4315 0.2087 0.2801 0.075 Uiso 0.47 1 calc R . P A 2
C45A C 0.4542(8) 0.3725(10) 0.2574(5) 0.0480(19) Uani 0.47 1 d . U P A 2
H45A H 0.5126 0.3693 0.2868 0.058 Uiso 0.47 1 calc R . P A 2
C46A C 0.6094(5) 0.5672(4) 0.2617(3) 0.0346(10) Uani 0.47 1 d . . P A 2
C47A C 0.5912(5) 0.5320(4) 0.3316(3) 0.0414(11) Uani 0.47 1 d . . P A 2
H47A H 0.5109 0.5220 0.3524 0.050 Uiso 0.47 1 calc R . P A 2
C48A C 0.6894(6) 0.5121(5) 0.3697(3) 0.0447(12) Uani 0.47 1 d . . P A 2
H48A H 0.6749 0.4906 0.4158 0.054 Uiso 0.47 1 calc R . P A 2
C49A C 0.8101(6) 0.5243(5) 0.3388(3) 0.0502(14) Uani 0.47 1 d . . P A 2
H49A H 0.8771 0.5113 0.3640 0.060 Uiso 0.47 1 calc R . P A 2
C50A C 0.8296(6) 0.5557(6) 0.2712(4) 0.0589(17) Uani 0.47 1 d . . P A 2
H50A H 0.9108 0.5627 0.2506 0.071 Uiso 0.47 1 calc R . P A 2
C51A C 0.7322(5) 0.5772(5) 0.2323(3) 0.0505(14) Uani 0.47 1 d . . P A 2
H51A H 0.7485 0.5985 0.1863 0.061 Uiso 0.47 1 calc R . P A 2
C52A C 0.1882(11) 0.5605(6) 0.3768(6) 0.036(4) Uani 0.47 1 d D U P B 2
C53A C 0.1624(13) 0.5116(8) 0.4432(6) 0.042(3) Uani 0.47 1 d G U P B 2
H53A H 0.1754 0.5478 0.4772 0.050 Uiso 0.47 1 calc R . P B 2
C54A C 0.1173(13) 0.4087(8) 0.4587(6) 0.052(3) Uani 0.47 1 d G U P B 2
H54A H 0.1000 0.3760 0.5031 0.062 Uiso 0.47 1 calc R . P B 2
C55A C 0.0978(12) 0.3546(6) 0.4078(8) 0.050(4) Uani 0.47 1 d G U P B 2
H55A H 0.0676 0.2857 0.4182 0.060 Uiso 0.47 1 calc R . P B 2
C56A C 0.1236(12) 0.4035(8) 0.3414(7) 0.042(2) Uani 0.47 1 d G U P B 2
H56A H 0.1106 0.3673 0.3074 0.051 Uiso 0.47 1 calc R . P B 2
C57A C 0.1688(12) 0.5065(8) 0.3259(6) 0.031(2) Uani 0.47 1 d G U P B 2
H57A H 0.1860 0.5392 0.2816 0.038 Uiso 0.47 1 calc R . P B 2
C58A C 0.3095(11) 0.6979(10) 0.4385(4) 0.033(2) Uani 0.47 1 d D . P B 2
C59A C 0.2255(8) 0.7428(11) 0.4882(5) 0.049(3) Uani 0.47 1 d G . P B 2
H59A H 0.1429 0.7709 0.4808 0.059 Uiso 0.47 1 calc R . P B 2
C60A C 0.2650(9) 0.7458(10) 0.5492(4) 0.079(4) Uani 0.47 1 d G . P B 2
H60A H 0.2088 0.7758 0.5825 0.095 Uiso 0.47 1 calc R . P B 2
C61A C 0.3885(10) 0.7038(8) 0.5604(3) 0.081(4) Uani 0.47 1 d G . P B 2
H61A H 0.4149 0.7058 0.6012 0.097 Uiso 0.47 1 calc R . P B 2
C62A C 0.4725(7) 0.6589(6) 0.5106(4) 0.066(3) Uani 0.47 1 d G . P B 2
H62A H 0.5551 0.6308 0.5181 0.079 Uiso 0.47 1 calc R . P B 2
C63A C 0.4330(10) 0.6560(7) 0.4497(3) 0.050(3) Uani 0.47 1 d G . P B 2
H63A H 0.4892 0.6259 0.4164 0.060 Uiso 0.47 1 calc R . P B 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 P1 2.3134(5) . ?
Ru1 P2 2.2663(5) . ?
Ru1 C2 2.120(2) . ?
Ru1 Zn1 2.2867(6) . ?
Ru1 P3 2.3493(9) . ?
Ru1 Zn1A 2.2817(6) . ?
Ru1 P3A 2.2447(11) . ?
P1 C21 1.842(2) . ?
P1 C51 1.849(3) . ?
P1 C58 1.842(3) . ?
P1 C52A 1.849(3) . ?
P1 C58A 1.847(3) . ?
P2 C22 1.843(2) . ?
P2 C28 1.839(2) . ?
P2 C34 1.834(6) . ?
P2 C34A 1.843(7) . ?
C2 C3 1.425(3) . ?
C2 C11 1.396(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.412(3) . ?
C5 C6 1.422(3) . ?
C5 C10 1.419(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.360(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.405(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.418(3) . ?
C10 C11 1.438(3) . ?
C11 C12 1.496(3) . ?
C12 C13 1.426(3) . ?
C12 C21 1.391(3) . ?
C13 C14 1.426(3) . ?
C13 C18 1.426(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.366(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.413(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.350(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.420(4) . ?
C18 C19 1.414(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.365(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.418(3) . ?
C22 C23 1.393(3) . ?
C22 C27 1.391(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(3) . ?
C28 C33 1.393(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.396(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.370(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.375(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(3) . ?
C33 H33 0.9300 . ?
Zn1 C1 1.968(5) . ?
P3 C39 1.842(4) . ?
P3 C40 1.851(7) . ?
P3 C45 1.855(4) . ?
C0AA H0AA 0.9300 . ?
C0AA C41 1.407(12) . ?
C0AA C42 1.398(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C34 C35 1.392(3) . ?
C34 C39 1.387(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.390(3) . ?
C40 C41 1.370(9) . ?
C40 C44 1.379(9) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.397(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(7) . ?
C45 C50 1.393(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.392(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.372(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.399(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.382(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C54 1.3900 . ?
C54 H54 0.9300 . ?
C54 C55 1.3900 . ?
C55 H55 0.9300 . ?
C55 C56 1.3900 . ?
C56 H56 0.9300 . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 H59 0.9300 . ?
C59 C60 1.3900 . ?
C60 H60 0.9300 . ?
C60 C61 1.3900 . ?
C61 H61 0.9300 . ?
C61 C62 1.3900 . ?
C62 H62 0.9300 . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?
Zn1A C1A 1.949(8) . ?
P3A C39A 1.856(5) . ?
P3A C40A 1.838(9) . ?
P3A C46A 1.838(5) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C34A C35A 1.392(4) . ?
C34A C39A 1.444(10) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.389(4) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.388(4) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.389(4) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.391(3) . ?
C40A C41A 1.359(12) . ?
C40A C45A 1.395(13) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.372(10) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.371(16) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.348(19) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.389(11) . ?
C45A H45A 0.9300 . ?
C46A C47A 1.413(7) . ?
C46A C51A 1.395(7) . ?
C47A H47A 0.9300 . ?
C47A C48A 1.380(8) . ?
C48A H48A 0.9300 . ?
C48A C49A 1.388(9) . ?
C49A H49A 0.9300 . ?
C49A C50A 1.364(10) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.380(9) . ?
C51A H51A 0.9300 . ?
C52A C53A 1.3900 . ?
C52A C57A 1.3900 . ?
C53A H53A 0.9300 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9300 . ?
C54A C55A 1.3900 . ?
C55A H55A 0.9300 . ?
C55A C56A 1.3900 . ?
C56A H56A 0.9300 . ?
C56A C57A 1.3900 . ?
C57A H57A 0.9300 . ?
C58A C59A 1.3900 . ?
C58A C63A 1.3900 . ?
C59A H59A 0.9300 . ?
C59A C60A 1.3900 . ?
C60A H60A 0.9300 . ?
C60A C61A 1.3900 . ?
C61A H61A 0.9300 . ?
C61A C62A 1.3900 . ?
C62A H62A 0.9300 . ?
C62A C63A 1.3900 . ?
C63A H63A 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
P1 Ru1 P3 106.01(3) . . ?
P2 Ru1 P1 165.74(2) . . ?
P2 Ru1 Zn1 94.01(2) . . ?
P2 Ru1 P3 79.04(3) . . ?
P2 Ru1 Zn1A 83.79(2) . . ?
C2 Ru1 P1 78.76(5) . . ?
C2 Ru1 P2 94.21(5) . . ?
C2 Ru1 Zn1 97.41(6) . . ?
C2 Ru1 P3 169.57(6) . . ?
C2 Ru1 Zn1A 117.45(6) . . ?
C2 Ru1 P3A 151.11(7) . . ?
Zn1 Ru1 P1 99.16(2) . . ?
Zn1 Ru1 P3 91.04(3) . . ?
Zn1A Ru1 P1 88.46(2) . . ?
P3A Ru1 P1 106.27(3) . . ?
P3A Ru1 P2 85.91(3) . . ?
P3A Ru1 Zn1A 91.32(4) . . ?
C21 P1 Ru1 97.85(6) . . ?
C21 P1 C51 104.1(4) . . ?
C21 P1 C52A 103.9(4) . . ?
C21 P1 C58A 109.5(3) . . ?
C51 P1 Ru1 127.2(4) . . ?
C58 P1 Ru1 121.1(3) . . ?
C58 P1 C21 99.6(3) . . ?
C58 P1 C51 101.9(5) . . ?
C52A P1 Ru1 123.8(4) . . ?
C58A P1 Ru1 119.0(5) . . ?
C58A P1 C52A 101.3(6) . . ?
C22 P2 Ru1 110.23(6) . . ?
C22 P2 C34A 105.1(5) . . ?
C28 P2 Ru1 125.61(7) . . ?
C28 P2 C22 102.55(9) . . ?
C28 P2 C34A 100.6(3) . . ?
C34 P2 Ru1 111.11(19) . . ?
C34 P2 C22 104.6(4) . . ?
C34 P2 C28 100.6(2) . . ?
C34A P2 Ru1 110.8(2) . . ?
C3 C2 Ru1 117.83(15) . . ?
C11 C2 Ru1 124.89(15) . . ?
C11 C2 C3 116.13(18) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.1(2) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 C10 118.87(19) . . ?
C10 C5 C6 119.52(19) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(2) . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C11 118.56(18) . . ?
C9 C10 C5 117.73(18) . . ?
C9 C10 C11 123.46(19) . . ?
C2 C11 C10 122.18(19) . . ?
C2 C11 C12 118.71(18) . . ?
C10 C11 C12 118.62(18) . . ?
C13 C12 C11 121.52(19) . . ?
C21 C12 C11 119.1(2) . . ?
C21 C12 C13 119.4(2) . . ?
C12 C13 C14 122.5(2) . . ?
C12 C13 C18 119.8(2) . . ?
C14 C13 C18 117.7(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.3(2) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(2) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 119.2(2) . . ?
C19 C18 C13 118.7(2) . . ?
C19 C18 C17 122.1(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.1(2) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C12 C21 P1 116.67(16) . . ?
C12 C21 C20 120.2(2) . . ?
C20 C21 P1 122.47(17) . . ?
C23 C22 P2 116.72(16) . . ?
C27 C22 P2 124.37(16) . . ?
C27 C22 C23 118.8(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.1(2) . . ?
C26 C27 H27 119.9 . . ?
C29 C28 P2 122.31(17) . . ?
C29 C28 C33 119.1(2) . . ?
C33 C28 P2 118.57(17) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(2) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 120.0(2) . . ?
C32 C33 H33 120.0 . . ?
C1 Zn1 Ru1 172.9(2) . . ?
C39 P3 Ru1 108.94(13) . . ?
C39 P3 C40 102.9(3) . . ?
C39 P3 C45 98.7(2) . . ?
C40 P3 Ru1 127.0(3) . . ?
C40 P3 C45 102.4(3) . . ?
C45 P3 Ru1 112.95(13) . . ?
C41 C0AA H0AA 119.7 . . ?
C42 C0AA H0AA 119.7 . . ?
C42 C0AA C41 120.6(11) . . ?
Zn1 C1 H1A 109.5 . . ?
Zn1 C1 H1B 109.5 . . ?
Zn1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C35 C34 P2 124.1(7) . . ?
C39 C34 P2 115.0(3) . . ?
C39 C34 C35 120.8(8) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.7(13) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(14) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 118.9(9) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(5) . . ?
C39 C38 H38 119.6 . . ?
C34 C39 P3 114.9(3) . . ?
C34 C39 C38 119.3(4) . . ?
C38 C39 P3 125.8(3) . . ?
C41 C40 P3 121.6(7) . . ?
C41 C40 C44 118.8(6) . . ?
C44 C40 P3 119.5(7) . . ?
C0AA C41 H41 119.5 . . ?
C40 C41 C0AA 121.1(7) . . ?
C40 C41 H41 119.5 . . ?
C0AA C42 H42 121.5 . . ?
C43 C42 C0AA 116.9(10) . . ?
C43 C42 H42 121.5 . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.7(8) . . ?
C44 C43 H43 119.1 . . ?
C40 C44 C43 120.8(8) . . ?
C40 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 P3 116.7(4) . . ?
C46 C45 C50 118.4(4) . . ?
C50 C45 P3 124.7(3) . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.9(6) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.1(5) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(4) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(4) . . ?
C50 C49 H49 120.2 . . ?
C45 C50 H50 119.5 . . ?
C49 C50 C45 121.1(4) . . ?
C49 C50 H50 119.5 . . ?
C52 C51 P1 125.7(7) . . ?
C52 C51 C56 120.0 . . ?
C56 C51 P1 114.3(7) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C59 C58 P1 123.5(5) . . ?
C59 C58 C63 120.0 . . ?
C63 C58 P1 116.4(5) . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C58 C63 H63 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63 120.0 . . ?
C1A Zn1A Ru1 176.3(2) . . ?
C39A P3A Ru1 110.22(15) . . ?
C40A P3A Ru1 130.4(3) . . ?
C40A P3A C39A 100.0(3) . . ?
C46A P3A Ru1 105.73(16) . . ?
C46A P3A C39A 104.3(3) . . ?
C46A P3A C40A 103.6(4) . . ?
Zn1A C1A H1AA 109.5 . . ?
Zn1A C1A H1AB 109.5 . . ?
Zn1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C35A C34A P2 125.5(8) . . ?
C35A C34A C39A 118.6(9) . . ?
C39A C34A P2 115.3(4) . . ?
C34A C35A H35A 119.5 . . ?
C36A C35A C34A 121.0(15) . . ?
C36A C35A H35A 119.5 . . ?
C35A C36A H36A 120.5 . . ?
C37A C36A C35A 118.9(15) . . ?
C37A C36A H36A 120.5 . . ?
C36A C37A H37A 118.7 . . ?
C36A C37A C38A 122.6(11) . . ?
C38A C37A H37A 118.7 . . ?
C37A C38A H38A 120.8 . . ?
C37A C38A C39A 118.5(6) . . ?
C39A C38A H38A 120.8 . . ?
C34A C39A P3A 117.0(3) . . ?
C38A C39A P3A 123.0(4) . . ?
C38A C39A C34A 120.0(5) . . ?
C41A C40A P3A 117.7(9) . . ?
C41A C40A C45A 117.8(9) . . ?
C45A C40A P3A 124.4(9) . . ?
C40A C41A H41A 119.0 . . ?
C40A C41A C42A 122.0(13) . . ?
C42A C41A H41A 119.0 . . ?
C41A C42A H42A 119.9 . . ?
C43A C42A C41A 120.2(15) . . ?
C43A C42A H42A 119.9 . . ?
C42A C43A H43A 120.6 . . ?
C44A C43A C42A 118.8(15) . . ?
C44A C43A H43A 120.6 . . ?
C43A C44A H44A 119.2 . . ?
C43A C44A C45A 121.6(12) . . ?
C45A C44A H44A 119.2 . . ?
C40A C45A H45A 120.3 . . ?
C44A C45A C40A 119.5(9) . . ?
C44A C45A H45A 120.3 . . ?
C47A C46A P3A 116.9(4) . . ?
C51A C46A P3A 125.7(4) . . ?
C51A C46A C47A 117.1(5) . . ?
C46A C47A H47A 119.2 . . ?
C48A C47A C46A 121.7(5) . . ?
C48A C47A H47A 119.2 . . ?
C47A C48A H48A 120.2 . . ?
C47A C48A C49A 119.5(6) . . ?
C49A C48A H48A 120.2 . . ?
C48A C49A H49A 120.3 . . ?
C50A C49A C48A 119.4(6) . . ?
C50A C49A H49A 120.3 . . ?
C49A C50A H50A 119.0 . . ?
C49A C50A C51A 121.9(6) . . ?
C51A C50A H50A 119.0 . . ?
C46A C51A H51A 119.8 . . ?
C50A C51A C46A 120.3(6) . . ?
C50A C51A H51A 119.8 . . ?
C53A C52A P1 118.1(7) . . ?
C53A C52A C57A 120.0 . . ?
C57A C52A P1 121.9(7) . . ?
C52A C53A H53A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C52A C57A H57A 120.0 . . ?
C56A C57A C52A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C59A C58A P1 117.0(6) . . ?
C59A C58A C63A 120.0 . . ?
C63A C58A P1 123.0(6) . . ?
C58A C59A H59A 120.0 . . ?
C60A C59A C58A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C59A C60A C61A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C58A C63A H63A 120.0 . . ?
C62A C63A C58A 120.0 . . ?
C62A C63A H63A 120.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 175.7 54.7 ?


