# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2156957'
loop_
_audit_author_name
_audit_author_address
'Jun Takaya'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2022-03-07 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 P2 Zn'
_chemical_formula_weight         587.89

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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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

_cell_length_a                   14.8373(2)
_cell_length_b                   9.6322(2)
_cell_length_c                   20.4511(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.515(2)
_cell_angle_gamma                90
_cell_volume                     2919.97(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5810
_cell_measurement_theta_min      4.3170
_cell_measurement_theta_max      75.6940

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.371
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75852
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19673
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.606
_diffrn_reflns_theta_max         76.362
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5808
_reflns_number_gt                4294
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+3.9481P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5808
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1481
_refine_ls_wR_factor_gt          0.1355
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Zn1 Zn 0.39284(3) 0.44478(5) 0.50422(2) 0.02888(15) Uani 1 1 d . . . . .
P1 P 0.21283(6) 0.31763(10) 0.50663(5) 0.0299(2) Uani 1 1 d . . . . .
P2 P 0.52983(6) 0.66263(9) 0.58809(5) 0.0257(2) Uani 1 1 d . . . . .
C1 C 0.2916(2) 0.5445(4) 0.45639(19) 0.0304(8) Uani 1 1 d . . . . .
C2 C 0.2078(2) 0.4764(4) 0.45810(19) 0.0284(8) Uani 1 1 d . . . . .
C3 C 0.1314(2) 0.5254(4) 0.4228(2) 0.0350(9) Uani 1 1 d . . . . .
H1 H 0.0757 0.4774 0.4246 0.042 Uiso 1 1 calc R U . . .
C4 C 0.1375(3) 0.6437(4) 0.3852(2) 0.0391(9) Uani 1 1 d . . . . .
H2 H 0.0861 0.6774 0.3609 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2197(3) 0.7135(4) 0.3833(2) 0.0347(9) Uani 1 1 d . . . . .
H3 H 0.2241 0.7951 0.3576 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2950(3) 0.6646(4) 0.41861(19) 0.0308(8) Uani 1 1 d . . . . .
H4 H 0.3502 0.7142 0.4170 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4475(2) 0.4116(4) 0.59418(18) 0.0287(8) Uani 1 1 d . . . . .
C8 C 0.4966(2) 0.5090(4) 0.63271(19) 0.0285(8) Uani 1 1 d . . . . .
C9 C 0.5213(3) 0.4845(4) 0.69796(19) 0.0330(8) Uani 1 1 d . . . . .
H5 H 0.5531 0.5532 0.7230 0.040 Uiso 1 1 calc R U . . .
C10 C 0.4991(3) 0.3583(4) 0.7265(2) 0.0412(10) Uani 1 1 d . . . . .
H6 H 0.5158 0.3405 0.7711 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4528(3) 0.2594(4) 0.6895(2) 0.0426(10) Uani 1 1 d . . . . .
H7 H 0.4387 0.1724 0.7084 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4268(3) 0.2866(4) 0.6249(2) 0.0360(9) Uani 1 1 d . . . . .
H8 H 0.3938 0.2180 0.6006 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1739(3) 0.3680(4) 0.5869(2) 0.0345(9) Uani 1 1 d . . . . .
C14 C 0.1387(3) 0.4972(5) 0.6008(2) 0.0463(11) Uani 1 1 d . . . . .
H9 H 0.1341 0.5662 0.5676 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1099(4) 0.5267(6) 0.6635(3) 0.0689(17) Uani 1 1 d . . . . .
H10 H 0.0851 0.6151 0.6727 0.083 Uiso 1 1 calc R U . . .
C16 C 0.1175(5) 0.4270(6) 0.7119(3) 0.0755(19) Uani 1 1 d . . . . .
H11 H 0.0983 0.4467 0.7546 0.091 Uiso 1 1 calc R U . . .
C17 C 0.1529(5) 0.2991(5) 0.6980(3) 0.0692(17) Uani 1 1 d . . . . .
H12 H 0.1579 0.2303 0.7312 0.083 Uiso 1 1 calc R U . . .
C18 C 0.1810(4) 0.2701(5) 0.6367(2) 0.0518(12) Uani 1 1 d . . . . .
H13 H 0.2059 0.1814 0.6281 0.062 Uiso 1 1 calc R U . . .
C19 C 0.1179(2) 0.2145(4) 0.47377(19) 0.0297(8) Uani 1 1 d . . . . .
C20 C 0.0285(2) 0.2380(4) 0.4904(2) 0.0343(9) Uani 1 1 d . . . . .
H14 H 0.0160 0.3062 0.5224 0.041 Uiso 1 1 calc R U . . .
C21 C -0.0415(3) 0.1636(4) 0.4610(2) 0.0411(10) Uani 1 1 d . . . . .
H15 H -0.1017 0.1807 0.4729 0.049 Uiso 1 1 calc R U . . .
C22 C -0.0248(3) 0.0647(4) 0.4146(2) 0.0408(10) Uani 1 1 d . . . . .
H16 H -0.0733 0.0146 0.3940 0.049 Uiso 1 1 calc R U . . .
C23 C 0.0637(3) 0.0382(4) 0.3979(2) 0.0403(9) Uani 1 1 d . . . . .
H17 H 0.0756 -0.0312 0.3664 0.048 Uiso 1 1 calc R U . . .
C24 C 0.1340(3) 0.1129(4) 0.42718(19) 0.0313(8) Uani 1 1 d . . . . .
H18 H 0.1941 0.0947 0.4154 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6017(2) 0.7685(4) 0.64257(19) 0.0288(8) Uani 1 1 d . . . . .
C26 C 0.5808(3) 0.9050(4) 0.6587(2) 0.0363(9) Uani 1 1 d . . . . .
H19 H 0.5250 0.9440 0.6432 0.044 Uiso 1 1 calc R U . . .
C27 C 0.6403(3) 0.9849(5) 0.6970(2) 0.0434(10) Uani 1 1 d . . . . .
H20 H 0.6256 1.0782 0.7071 0.052 Uiso 1 1 calc R U . . .
C28 C 0.7205(3) 0.9287(4) 0.7204(2) 0.0408(10) Uani 1 1 d . . . . .
H21 H 0.7608 0.9830 0.7472 0.049 Uiso 1 1 calc R U . . .
C29 C 0.7431(3) 0.7927(4) 0.70492(19) 0.0346(9) Uani 1 1 d . . . . .
H22 H 0.7985 0.7541 0.7212 0.042 Uiso 1 1 calc R U . . .
C30 C 0.6846(2) 0.7140(4) 0.66578(19) 0.0313(8) Uani 1 1 d . . . . .
H23 H 0.7007 0.6220 0.6545 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4279(2) 0.7657(4) 0.57540(18) 0.0255(7) Uani 1 1 d . . . . .
C32 C 0.3538(2) 0.7521(4) 0.6142(2) 0.0325(8) Uani 1 1 d . . . . .
H24 H 0.3541 0.6842 0.6479 0.039 Uiso 1 1 calc R U . . .
C33 C 0.2794(3) 0.8378(4) 0.6038(2) 0.0378(9) Uani 1 1 d . . . . .
H25 H 0.2288 0.8284 0.6303 0.045 Uiso 1 1 calc R U . . .
C34 C 0.2787(3) 0.9369(4) 0.5550(2) 0.0363(9) Uani 1 1 d . . . . .
H26 H 0.2278 0.9959 0.5483 0.044 Uiso 1 1 calc R U . . .
C35 C 0.3519(3) 0.9506(4) 0.5157(2) 0.0344(9) Uani 1 1 d . . . . .
H27 H 0.3513 1.0190 0.4822 0.041 Uiso 1 1 calc R U . . .
C36 C 0.4263(2) 0.8639(4) 0.5253(2) 0.0315(8) Uani 1 1 d . . . . .
H28 H 0.4760 0.8717 0.4978 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C1 2.002(4) . ?
Zn1 C7 2.004(4) . ?
Zn1 P2 2.4781(10) 3_666 ?
P1 C2 1.823(4) . ?
P1 C19 1.827(4) . ?
P1 C13 1.829(4) . ?
P2 C8 1.818(4) . ?
P2 C31 1.819(3) . ?
P2 C25 1.820(4) . ?
P2 Zn1 2.4781(10) 3_666 ?
C1 C6 1.393(5) . ?
C1 C2 1.408(5) . ?
C2 C3 1.399(5) . ?
C3 C4 1.379(6) . ?
C3 H1 0.9500 . ?
C4 C5 1.394(6) . ?
C4 H2 0.9500 . ?
C5 C6 1.385(5) . ?
C5 H3 0.9500 . ?
C6 H4 0.9500 . ?
C7 C12 1.398(5) . ?
C7 C8 1.408(5) . ?
C8 C9 1.388(5) . ?
C9 C10 1.394(6) . ?
C9 H5 0.9500 . ?
C10 C11 1.381(6) . ?
C10 H6 0.9500 . ?
C11 C12 1.385(6) . ?
C11 H7 0.9500 . ?
C12 H8 0.9500 . ?
C13 C14 1.384(6) . ?
C13 C18 1.390(6) . ?
C14 C15 1.398(7) . ?
C14 H9 0.9500 . ?
C15 C16 1.380(8) . ?
C15 H10 0.9500 . ?
C16 C17 1.374(7) . ?
C16 H11 0.9500 . ?
C17 C18 1.367(7) . ?
C17 H12 0.9500 . ?
C18 H13 0.9500 . ?
C19 C24 1.394(5) . ?
C19 C20 1.403(5) . ?
C20 C21 1.378(6) . ?
C20 H14 0.9500 . ?
C21 C22 1.375(6) . ?
C21 H15 0.9500 . ?
C22 C23 1.394(6) . ?
C22 H16 0.9500 . ?
C23 C24 1.383(6) . ?
C23 H17 0.9500 . ?
C24 H18 0.9500 . ?
C25 C26 1.394(5) . ?
C25 C30 1.401(5) . ?
C26 C27 1.388(6) . ?
C26 H19 0.9500 . ?
C27 C28 1.374(6) . ?
C27 H20 0.9500 . ?
C28 C29 1.392(6) . ?
C28 H21 0.9500 . ?
C29 C30 1.382(5) . ?
C29 H22 0.9500 . ?
C30 H23 0.9500 . ?
C31 C32 1.390(5) . ?
C31 C36 1.393(5) . ?
C32 C33 1.387(5) . ?
C32 H24 0.9500 . ?
C33 C34 1.380(6) . ?
C33 H25 0.9500 . ?
C34 C35 1.386(6) . ?
C34 H26 0.9500 . ?
C35 C36 1.391(5) . ?
C35 H27 0.9500 . ?
C36 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Zn1 C7 142.22(15) . . ?
C1 Zn1 P2 100.99(11) . 3_666 ?
C7 Zn1 P2 116.77(10) . 3_666 ?
C2 P1 C19 104.08(17) . . ?
C2 P1 C13 105.00(17) . . ?
C19 P1 C13 101.84(18) . . ?
C8 P2 C31 105.91(16) . . ?
C8 P2 C25 108.24(17) . . ?
C31 P2 C25 104.04(16) . . ?
C8 P2 Zn1 100.79(12) . 3_666 ?
C31 P2 Zn1 121.96(12) . 3_666 ?
C25 P2 Zn1 114.96(12) . 3_666 ?
C6 C1 C2 117.0(3) . . ?
C6 C1 Zn1 128.7(3) . . ?
C2 C1 Zn1 114.1(3) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 P1 125.3(3) . . ?
C1 C2 P1 112.9(3) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H1 120.2 . . ?
C2 C3 H1 120.2 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H2 120.3 . . ?
C5 C4 H2 120.3 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H3 119.7 . . ?
C4 C5 H3 119.7 . . ?
C5 C6 C1 121.5(3) . . ?
C5 C6 H4 119.2 . . ?
C1 C6 H4 119.2 . . ?
C12 C7 C8 116.2(4) . . ?
C12 C7 Zn1 117.5(3) . . ?
C8 C7 Zn1 125.9(3) . . ?
C9 C8 C7 122.2(3) . . ?
C9 C8 P2 123.7(3) . . ?
C7 C8 P2 114.0(3) . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 H5 120.2 . . ?
C10 C9 H5 120.2 . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H6 120.2 . . ?
C9 C10 H6 120.2 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H7 119.9 . . ?
C12 C11 H7 119.9 . . ?
C11 C12 C7 122.3(4) . . ?
C11 C12 H8 118.8 . . ?
C7 C12 H8 118.8 . . ?
C14 C13 C18 118.5(4) . . ?
C14 C13 P1 124.1(3) . . ?
C18 C13 P1 117.5(3) . . ?
C13 C14 C15 120.3(4) . . ?
C13 C14 H9 119.8 . . ?
C15 C14 H9 119.8 . . ?
C16 C15 C14 119.8(5) . . ?
C16 C15 H10 120.1 . . ?
C14 C15 H10 120.1 . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H11 120.1 . . ?
C15 C16 H11 120.1 . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H12 119.8 . . ?
C16 C17 H12 119.8 . . ?
C17 C18 C13 121.2(4) . . ?
C17 C18 H13 119.4 . . ?
C13 C18 H13 119.4 . . ?
C24 C19 C20 118.2(4) . . ?
C24 C19 P1 118.7(3) . . ?
C20 C19 P1 123.0(3) . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H14 119.6 . . ?
C19 C20 H14 119.6 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H15 119.8 . . ?
C20 C21 H15 119.8 . . ?
C21 C22 C23 119.8(4) . . ?
C21 C22 H16 120.1 . . ?
C23 C22 H16 120.1 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H17 120.0 . . ?
C22 C23 H17 120.0 . . ?
C23 C24 C19 120.8(4) . . ?
C23 C24 H18 119.6 . . ?
C19 C24 H18 119.6 . . ?
C26 C25 C30 118.3(4) . . ?
C26 C25 P2 122.9(3) . . ?
C30 C25 P2 118.6(3) . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H19 119.5 . . ?
C25 C26 H19 119.5 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H20 120.1 . . ?
C26 C27 H20 120.1 . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H21 119.8 . . ?
C29 C28 H21 119.8 . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H22 120.1 . . ?
C28 C29 H22 120.1 . . ?
C29 C30 C25 120.7(4) . . ?
C29 C30 H23 119.6 . . ?
C25 C30 H23 119.6 . . ?
C32 C31 C36 119.7(3) . . ?
C32 C31 P2 122.7(3) . . ?
C36 C31 P2 117.6(3) . . ?
C33 C32 C31 119.9(4) . . ?
C33 C32 H24 120.0 . . ?
C31 C32 H24 120.0 . . ?
C34 C33 C32 120.3(4) . . ?
C34 C33 H25 119.9 . . ?
C32 C33 H25 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
C33 C34 H26 119.9 . . ?
C35 C34 H26 119.9 . . ?
C34 C35 C36 119.8(4) . . ?
C34 C35 H27 120.1 . . ?
C36 C35 H27 120.1 . . ?
C35 C36 C31 120.0(4) . . ?
C35 C36 H28 120.0 . . ?
C31 C36 H28 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.0(6) . . . . ?
Zn1 C1 C2 C3 -174.6(3) . . . . ?
C6 C1 C2 P1 177.9(3) . . . . ?
Zn1 C1 C2 P1 2.4(4) . . . . ?
C19 P1 C2 C3 20.7(4) . . . . ?
C13 P1 C2 C3 -85.9(4) . . . . ?
C19 P1 C2 C1 -156.1(3) . . . . ?
C13 P1 C2 C1 97.3(3) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
P1 C2 C3 C4 -176.8(3) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C2 C1 C6 C5 -1.2(6) . . . . ?
Zn1 C1 C6 C5 173.7(3) . . . . ?
C12 C7 C8 C9 -1.6(5) . . . . ?
Zn1 C7 C8 C9 170.6(3) . . . . ?
C12 C7 C8 P2 174.9(3) . . . . ?
Zn1 C7 C8 P2 -12.8(4) . . . . ?
C31 P2 C8 C9 -109.0(3) . . . . ?
C25 P2 C8 C9 2.1(4) . . . . ?
Zn1 P2 C8 C9 123.1(3) 3_666 . . . ?
C31 P2 C8 C7 74.5(3) . . . . ?
C25 P2 C8 C7 -174.4(3) . . . . ?
Zn1 P2 C8 C7 -53.4(3) 3_666 . . . ?
C7 C8 C9 C10 1.6(6) . . . . ?
P2 C8 C9 C10 -174.6(3) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 -1.4(7) . . . . ?
C10 C11 C12 C7 1.4(7) . . . . ?
C8 C7 C12 C11 0.0(6) . . . . ?
Zn1 C7 C12 C11 -172.8(3) . . . . ?
C2 P1 C13 C14 7.0(4) . . . . ?
C19 P1 C13 C14 -101.3(4) . . . . ?
C2 P1 C13 C18 -172.4(4) . . . . ?
C19 P1 C13 C18 79.3(4) . . . . ?
C18 C13 C14 C15 -1.1(7) . . . . ?
P1 C13 C14 C15 179.6(4) . . . . ?
C13 C14 C15 C16 0.7(9) . . . . ?
C14 C15 C16 C17 -0.4(11) . . . . ?
C15 C16 C17 C18 0.3(11) . . . . ?
C16 C17 C18 C13 -0.6(10) . . . . ?
C14 C13 C18 C17 1.0(8) . . . . ?
P1 C13 C18 C17 -179.6(5) . . . . ?
C2 P1 C19 C24 97.0(3) . . . . ?
C13 P1 C19 C24 -154.0(3) . . . . ?
C2 P1 C19 C20 -79.2(4) . . . . ?
C13 P1 C19 C20 29.8(4) . . . . ?
C24 C19 C20 C21 -0.6(6) . . . . ?
P1 C19 C20 C21 175.6(3) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C20 C21 C22 C23 1.0(6) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C22 C23 C24 C19 0.4(6) . . . . ?
C20 C19 C24 C23 0.4(6) . . . . ?
P1 C19 C24 C23 -175.9(3) . . . . ?
C8 P2 C25 C26 -121.1(3) . . . . ?
C31 P2 C25 C26 -8.7(4) . . . . ?
Zn1 P2 C25 C26 127.2(3) 3_666 . . . ?
C8 P2 C25 C30 63.5(3) . . . . ?
C31 P2 C25 C30 175.8(3) . . . . ?
Zn1 P2 C25 C30 -48.3(3) 3_666 . . . ?
C30 C25 C26 C27 -0.3(6) . . . . ?
P2 C25 C26 C27 -175.8(3) . . . . ?
C25 C26 C27 C28 -0.9(7) . . . . ?
C26 C27 C28 C29 1.0(7) . . . . ?
C27 C28 C29 C30 0.2(6) . . . . ?
C28 C29 C30 C25 -1.4(6) . . . . ?
C26 C25 C30 C29 1.5(6) . . . . ?
P2 C25 C30 C29 177.2(3) . . . . ?
C8 P2 C31 C32 22.0(4) . . . . ?
C25 P2 C31 C32 -92.0(3) . . . . ?
Zn1 P2 C31 C32 136.1(3) 3_666 . . . ?
C8 P2 C31 C36 -159.5(3) . . . . ?
C25 P2 C31 C36 86.5(3) . . . . ?
Zn1 P2 C31 C36 -45.4(3) 3_666 . . . ?
C36 C31 C32 C33 -1.1(6) . . . . ?
P2 C31 C32 C33 177.3(3) . . . . ?
C31 C32 C33 C34 -0.1(6) . . . . ?
C32 C33 C34 C35 0.6(6) . . . . ?
C33 C34 C35 C36 0.2(6) . . . . ?
C34 C35 C36 C31 -1.4(6) . . . . ?
C32 C31 C36 C35 1.9(6) . . . . ?
P2 C31 C36 C35 -176.6(3) . . . . ?

_refine_diff_density_max         1.220
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.089


####################################################################### 
# 
# 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_20191004_Fukuda_PZnPCy2P_RuCO3
_database_code_depnum_ccdc_archive 'CCDC 2156961'
loop_
_audit_author_name
_audit_author_address
'Jun Takaya'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2022-04-15 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C39 H52 O3 P2 Ru Zn'
_chemical_formula_sum            'C39 H52 O3 P2 Ru Zn'
_chemical_formula_weight         797.18

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

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

_cell_length_a                   17.5815(2)
_cell_length_b                   11.45430(10)
_cell_length_c                   18.0955(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3644.14(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    15509
_cell_measurement_theta_min      4.5530
_cell_measurement_theta_max      73.7370

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.269
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            19129
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.569
_diffrn_reflns_theta_max         67.995
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.733
_diffrn_reflns_point_group_measured_fraction_full 0.734
_reflns_number_total             4864
_reflns_number_gt                4670
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.417
_reflns_Friedel_fraction_max     0.447
_reflns_Friedel_fraction_full    0.449

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_structure_solution    SHELXS-2013/1
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Yadokari-XG
_computing_publication_material  Yadokari-XG
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+0.2049P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1.007(9)
_refine_ls_number_reflns         4864
_refine_ls_number_parameters     416
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.62718(2) 0.61582(2) 0.24984(2) 0.01516(8) Uani 1 1 d . . . . .
Zn1 Zn 0.64047(3) 0.38169(4) 0.26004(3) 0.02014(13) Uani 1 1 d . . . . .
P1 P 0.53560(5) 0.54571(7) 0.16245(5) 0.01592(17) Uani 1 1 d . . . . .
P2 P 0.72261(5) 0.58944(8) 0.34203(5) 0.01621(18) Uani 1 1 d . . . . .
C1 C 0.5532(2) 0.5921(4) 0.3263(2) 0.0261(9) Uani 1 1 d . . . . .
O1 O 0.5084(2) 0.5803(3) 0.37214(18) 0.0424(9) Uani 1 1 d . . . . .
C2 C 0.6251(2) 0.7845(3) 0.2381(2) 0.0246(9) Uani 1 1 d . . . . .
O2 O 0.62842(19) 0.8823(2) 0.2284(2) 0.0398(10) Uani 1 1 d . . . . .
C3 C 0.7024(3) 0.5940(4) 0.1741(2) 0.0284(9) Uani 1 1 d . . . . .
O3 O 0.7468(2) 0.5851(4) 0.12922(19) 0.0495(10) Uani 1 1 d . . . . .
C4 C 0.5617(2) 0.4054(3) 0.1196(2) 0.0200(7) Uani 1 1 d . . . . .
C5 C 0.5338(2) 0.3745(3) 0.0499(2) 0.0214(8) Uani 1 1 d . . . . .
H1 H 0.505315 0.429231 0.021867 0.026 Uiso 1 1 calc R U . . .
C6 C 0.5477(2) 0.2644(4) 0.0219(2) 0.0256(8) Uani 1 1 d . . . . .
H2 H 0.529501 0.243945 -0.025841 0.031 Uiso 1 1 calc R U . . .
C7 C 0.5884(2) 0.1834(3) 0.0635(2) 0.0267(8) Uani 1 1 d . . . . .
H3 H 0.597936 0.107535 0.044365 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6152(2) 0.2144(4) 0.1335(2) 0.0254(8) Uani 1 1 d . . . . .
H4 H 0.642125 0.158157 0.161820 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6036(2) 0.3263(3) 0.1631(2) 0.0214(7) Uani 1 1 d . . . . .
C10 C 0.7134(2) 0.4547(3) 0.3966(2) 0.0187(7) Uani 1 1 d . . . . .
C11 C 0.7429(2) 0.4465(3) 0.4680(2) 0.0197(7) Uani 1 1 d . . . . .
H5 H 0.762736 0.514114 0.491408 0.024 Uiso 1 1 calc R U . . .
C12 C 0.7436(2) 0.3407(3) 0.5049(2) 0.0229(7) Uani 1 1 d . . . . .
H6 H 0.762141 0.336029 0.554122 0.027 Uiso 1 1 calc R U . . .
C13 C 0.7167(2) 0.2410(3) 0.4691(2) 0.0246(8) Uani 1 1 d . . . . .
H7 H 0.719053 0.167256 0.492948 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6864(2) 0.2500(3) 0.3984(2) 0.0241(8) Uani 1 1 d . . . . .
H8 H 0.667211 0.181601 0.375226 0.029 Uiso 1 1 calc R U . . .
C15 C 0.6831(2) 0.3564(3) 0.3599(2) 0.0210(7) Uani 1 1 d . . . . .
C16 C 0.4395(2) 0.5132(3) 0.2016(2) 0.0178(7) Uani 1 1 d . . . . .
H9 H 0.425680 0.579690 0.234834 0.021 Uiso 1 1 calc R U . . .
C17 C 0.3757(2) 0.5020(4) 0.1440(2) 0.0256(9) Uani 1 1 d . . . . .
H10 H 0.386152 0.434342 0.111507 0.031 Uiso 1 1 calc R U . . .
H11 H 0.374538 0.573088 0.112871 0.031 Uiso 1 1 calc R U . . .
C18 C 0.2982(3) 0.4858(4) 0.1818(3) 0.0345(10) Uani 1 1 d . . . . .
H12 H 0.285792 0.556735 0.210605 0.041 Uiso 1 1 calc R U . . .
H13 H 0.258426 0.475505 0.143637 0.041 Uiso 1 1 calc R U . . .
C19 C 0.2985(3) 0.3806(4) 0.2328(2) 0.0356(11) Uani 1 1 d . . . . .
H14 H 0.303886 0.308592 0.202991 0.043 Uiso 1 1 calc R U . . .
H15 H 0.249416 0.376515 0.259407 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3634(2) 0.3871(4) 0.2888(3) 0.0296(10) Uani 1 1 d . . . . .
H16 H 0.364464 0.314621 0.318654 0.036 Uiso 1 1 calc R U . . .
H17 H 0.354898 0.453647 0.322706 0.036 Uiso 1 1 calc R U . . .
C21 C 0.4398(2) 0.4023(3) 0.2492(3) 0.0224(7) Uani 1 1 d . . . . .
H18 H 0.449624 0.333568 0.217418 0.027 Uiso 1 1 calc R U . . .
H19 H 0.481174 0.407345 0.286141 0.027 Uiso 1 1 calc R U . . .
C22 C 0.5144(2) 0.6455(3) 0.0847(2) 0.0198(7) Uani 1 1 d . . . . .
H20 H 0.476072 0.606103 0.052456 0.024 Uiso 1 1 calc R U . . .
C23 C 0.5847(2) 0.6708(3) 0.0372(2) 0.0229(7) Uani 1 1 d . . . . .
H21 H 0.624105 0.709147 0.067785 0.027 Uiso 1 1 calc R U . . .
H22 H 0.605873 0.596475 0.018357 0.027 Uiso 1 1 calc R U . . .
C24 C 0.5640(2) 0.7501(4) -0.0280(2) 0.0281(8) Uani 1 1 d . . . . .
H23 H 0.610142 0.766886 -0.057560 0.034 Uiso 1 1 calc R U . . .
H24 H 0.526812 0.710077 -0.060328 0.034 Uiso 1 1 calc R U . . .
C25 C 0.5300(3) 0.8642(4) 0.0007(3) 0.0328(9) Uani 1 1 d . . . . .
H25 H 0.568651 0.906272 0.030202 0.039 Uiso 1 1 calc R U . . .
H26 H 0.515828 0.914264 -0.041741 0.039 Uiso 1 1 calc R U . . .
C26 C 0.4604(2) 0.8419(4) 0.0479(2) 0.0279(8) Uani 1 1 d . . . . .
H27 H 0.419897 0.806562 0.017153 0.033 Uiso 1 1 calc R U . . .
H28 H 0.441062 0.916986 0.067436 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4788(2) 0.7604(3) 0.1123(2) 0.0248(8) Uani 1 1 d . . . . .
H29 H 0.431626 0.742930 0.140016 0.030 Uiso 1 1 calc R U . . .
H30 H 0.514626 0.799747 0.146380 0.030 Uiso 1 1 calc R U . . .
C28 C 0.7295(2) 0.7054(3) 0.4132(2) 0.0200(7) Uani 1 1 d . . . . .
H31 H 0.769842 0.680736 0.448992 0.024 Uiso 1 1 calc R U . . .
C29 C 0.7533(2) 0.8253(3) 0.3824(2) 0.0253(8) Uani 1 1 d . . . . .
H32 H 0.802805 0.818235 0.356753 0.030 Uiso 1 1 calc R U . . .
H33 H 0.715045 0.852339 0.346094 0.030 Uiso 1 1 calc R U . . .
C30 C 0.7599(3) 0.9144(3) 0.4453(2) 0.0292(9) Uani 1 1 d . . . . .
H34 H 0.801901 0.891502 0.478764 0.035 Uiso 1 1 calc R U . . .
H35 H 0.772046 0.992188 0.424561 0.035 Uiso 1 1 calc R U . . .
C31 C 0.6856(3) 0.9216(4) 0.4893(3) 0.0329(9) Uani 1 1 d . . . . .
H36 H 0.691904 0.977389 0.530628 0.039 Uiso 1 1 calc R U . . .
H37 H 0.644596 0.951260 0.456826 0.039 Uiso 1 1 calc R U . . .
C32 C 0.6627(2) 0.8030(4) 0.5199(2) 0.0277(8) Uani 1 1 d . . . . .
H38 H 0.613666 0.809715 0.546427 0.033 Uiso 1 1 calc R U . . .
H39 H 0.701655 0.775627 0.555481 0.033 Uiso 1 1 calc R U . . .
C33 C 0.6552(2) 0.7151(3) 0.4567(2) 0.0219(7) Uani 1 1 d . . . . .
H40 H 0.641523 0.637653 0.476988 0.026 Uiso 1 1 calc R U . . .
H41 H 0.613857 0.740140 0.423054 0.026 Uiso 1 1 calc R U . . .
C34 C 0.8216(2) 0.5744(3) 0.3041(2) 0.0191(7) Uani 1 1 d . . . . .
H42 H 0.828520 0.636518 0.265896 0.023 Uiso 1 1 calc R U . . .
C35 C 0.8843(2) 0.5898(4) 0.3615(2) 0.0241(8) Uani 1 1 d . . . . .
H43 H 0.879161 0.529151 0.400124 0.029 Uiso 1 1 calc R U . . .
H44 H 0.878937 0.667091 0.385469 0.029 Uiso 1 1 calc R U . . .
C36 C 0.9633(2) 0.5807(4) 0.3258(2) 0.0293(9) Uani 1 1 d . . . . .
H45 H 0.970453 0.646648 0.291103 0.035 Uiso 1 1 calc R U . . .
H46 H 1.002747 0.586824 0.364639 0.035 Uiso 1 1 calc R U . . .
C37 C 0.9737(2) 0.4661(4) 0.2841(3) 0.0312(9) Uani 1 1 d . . . . .
H47 H 0.973386 0.400168 0.319499 0.037 Uiso 1 1 calc R U . . .
H48 H 1.023424 0.466293 0.258389 0.037 Uiso 1 1 calc R U . . .
C38 C 0.9099(3) 0.4500(4) 0.2278(2) 0.0275(9) Uani 1 1 d . . . . .
H49 H 0.913131 0.512025 0.189796 0.033 Uiso 1 1 calc R U . . .
H50 H 0.915755 0.373675 0.202777 0.033 Uiso 1 1 calc R U . . .
C39 C 0.8324(2) 0.4554(3) 0.2655(2) 0.0222(8) Uani 1 1 d . . . . .
H51 H 0.828505 0.391889 0.302438 0.027 Uiso 1 1 calc R U . . .
H52 H 0.791781 0.443983 0.228366 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.918(4) . ?
Ru1 C3 1.920(5) . ?
Ru1 C2 1.945(4) . ?
Ru1 P2 2.3852(10) . ?
Ru1 P1 2.3954(9) . ?
Ru1 Zn1 2.6982(5) . ?
Zn1 C9 1.975(4) . ?
Zn1 C15 1.978(4) . ?
P1 C4 1.843(4) . ?
P1 C22 1.850(4) . ?
P1 C16 1.871(4) . ?
P2 C10 1.840(4) . ?
P2 C28 1.854(4) . ?
P2 C34 1.878(4) . ?
C1 O1 1.152(5) . ?
C2 O2 1.135(5) . ?
C3 O3 1.131(6) . ?
C4 C5 1.398(6) . ?
C4 C9 1.409(5) . ?
C5 C6 1.381(6) . ?
C5 H1 0.9500 . ?
C6 C7 1.393(6) . ?
C6 H2 0.9500 . ?
C7 C8 1.397(6) . ?
C7 H3 0.9500 . ?
C8 C9 1.404(5) . ?
C8 H4 0.9500 . ?
C10 C11 1.394(5) . ?
C10 C15 1.412(5) . ?
C11 C12 1.383(5) . ?
C11 H5 0.9500 . ?
C12 C13 1.396(6) . ?
C12 H6 0.9500 . ?
C13 C14 1.389(6) . ?
C13 H7 0.9500 . ?
C14 C15 1.405(5) . ?
C14 H8 0.9500 . ?
C16 C21 1.534(5) . ?
C16 C17 1.536(5) . ?
C16 H9 1.0000 . ?
C17 C18 1.536(6) . ?
C17 H10 0.9900 . ?
C17 H11 0.9900 . ?
C18 C19 1.518(6) . ?
C18 H12 0.9900 . ?
C18 H13 0.9900 . ?
C19 C20 1.528(6) . ?
C19 H14 0.9900 . ?
C19 H15 0.9900 . ?
C20 C21 1.532(5) . ?
C20 H16 0.9900 . ?
C20 H17 0.9900 . ?
C21 H18 0.9900 . ?
C21 H19 0.9900 . ?
C22 C23 1.533(5) . ?
C22 C27 1.540(5) . ?
C22 H20 1.0000 . ?
C23 C24 1.532(5) . ?
C23 H21 0.9900 . ?
C23 H22 0.9900 . ?
C24 C25 1.528(6) . ?
C24 H23 0.9900 . ?
C24 H24 0.9900 . ?
C25 C26 1.515(6) . ?
C25 H25 0.9900 . ?
C25 H26 0.9900 . ?
C26 C27 1.527(5) . ?
C26 H27 0.9900 . ?
C26 H28 0.9900 . ?
C27 H29 0.9900 . ?
C27 H30 0.9900 . ?
C28 C33 1.529(5) . ?
C28 C29 1.540(5) . ?
C28 H31 1.0000 . ?
C29 C30 1.534(5) . ?
C29 H32 0.9900 . ?
C29 H33 0.9900 . ?
C30 C31 1.532(6) . ?
C30 H34 0.9900 . ?
C30 H35 0.9900 . ?
C31 C32 1.521(6) . ?
C31 H36 0.9900 . ?
C31 H37 0.9900 . ?
C32 C33 1.531(5) . ?
C32 H38 0.9900 . ?
C32 H39 0.9900 . ?
C33 H40 0.9900 . ?
C33 H41 0.9900 . ?
C34 C35 1.525(5) . ?
C34 C39 1.543(5) . ?
C34 H42 1.0000 . ?
C35 C36 1.536(5) . ?
C35 H43 0.9900 . ?
C35 H44 0.9900 . ?
C36 C37 1.525(6) . ?
C36 H45 0.9900 . ?
C36 H46 0.9900 . ?
C37 C38 1.527(6) . ?
C37 H47 0.9900 . ?
C37 H48 0.9900 . ?
C38 C39 1.524(5) . ?
C38 H49 0.9900 . ?
C38 H50 0.9900 . ?
C39 H51 0.9900 . ?
C39 H52 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C3 164.37(18) . . ?
C1 Ru1 C2 101.95(18) . . ?
C3 Ru1 C2 93.66(18) . . ?
C1 Ru1 P2 87.40(13) . . ?
C3 Ru1 P2 89.90(12) . . ?
C2 Ru1 P2 102.46(12) . . ?
C1 Ru1 P1 88.45(12) . . ?
C3 Ru1 P1 87.03(14) . . ?
C2 Ru1 P1 104.37(12) . . ?
P2 Ru1 P1 153.13(3) . . ?
C1 Ru1 Zn1 82.45(13) . . ?
C3 Ru1 Zn1 81.95(14) . . ?
C2 Ru1 Zn1 175.45(12) . . ?
P2 Ru1 Zn1 76.43(3) . . ?
P1 Ru1 Zn1 76.71(2) . . ?
C9 Zn1 C15 152.74(15) . . ?
C9 Zn1 Ru1 103.31(11) . . ?
C15 Zn1 Ru1 103.95(11) . . ?
C4 P1 C22 105.60(17) . . ?
C4 P1 C16 102.17(17) . . ?
C22 P1 C16 103.26(17) . . ?
C4 P1 Ru1 113.77(13) . . ?
C22 P1 Ru1 115.45(12) . . ?
C16 P1 Ru1 115.09(12) . . ?
C10 P2 C28 103.49(16) . . ?
C10 P2 C34 101.60(16) . . ?
C28 P2 C34 104.98(17) . . ?
C10 P2 Ru1 114.82(12) . . ?
C28 P2 Ru1 116.20(12) . . ?
C34 P2 Ru1 114.07(12) . . ?
O1 C1 Ru1 178.6(4) . . ?
O2 C2 Ru1 175.2(4) . . ?
O3 C3 Ru1 177.7(4) . . ?
C5 C4 C9 121.7(3) . . ?
C5 C4 P1 120.9(3) . . ?
C9 C4 P1 117.1(3) . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H1 120.0 . . ?
C4 C5 H1 120.0 . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H2 120.0 . . ?
C7 C6 H2 120.0 . . ?
C6 C7 C8 119.6(3) . . ?
C6 C7 H3 120.2 . . ?
C8 C7 H3 120.2 . . ?
C7 C8 C9 122.0(4) . . ?
C7 C8 H4 119.0 . . ?
C9 C8 H4 119.0 . . ?
C8 C9 C4 116.7(3) . . ?
C8 C9 Zn1 125.8(3) . . ?
C4 C9 Zn1 117.5(3) . . ?
C11 C10 C15 121.5(3) . . ?
C11 C10 P2 121.4(3) . . ?
C15 C10 P2 116.7(3) . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H5 119.7 . . ?
C10 C11 H5 119.7 . . ?
C11 C12 C13 119.2(4) . . ?
C11 C12 H6 120.4 . . ?
C13 C12 H6 120.4 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H7 120.1 . . ?
C12 C13 H7 120.1 . . ?
C13 C14 C15 122.4(3) . . ?
C13 C14 H8 118.8 . . ?
C15 C14 H8 118.8 . . ?
C14 C15 C10 116.3(3) . . ?
C14 C15 Zn1 126.6(3) . . ?
C10 C15 Zn1 117.1(3) . . ?
C21 C16 C17 108.4(3) . . ?
C21 C16 P1 112.0(2) . . ?
C17 C16 P1 114.7(3) . . ?
C21 C16 H9 107.1 . . ?
C17 C16 H9 107.1 . . ?
P1 C16 H9 107.1 . . ?
C16 C17 C18 110.8(3) . . ?
C16 C17 H10 109.5 . . ?
C18 C17 H10 109.5 . . ?
C16 C17 H11 109.5 . . ?
C18 C17 H11 109.5 . . ?
H10 C17 H11 108.1 . . ?
C19 C18 C17 111.3(4) . . ?
C19 C18 H12 109.4 . . ?
C17 C18 H12 109.4 . . ?
C19 C18 H13 109.4 . . ?
C17 C18 H13 109.4 . . ?
H12 C18 H13 108.0 . . ?
C18 C19 C20 111.6(4) . . ?
C18 C19 H14 109.3 . . ?
C20 C19 H14 109.3 . . ?
C18 C19 H15 109.3 . . ?
C20 C19 H15 109.3 . . ?
H14 C19 H15 108.0 . . ?
C19 C20 C21 110.4(4) . . ?
C19 C20 H16 109.6 . . ?
C21 C20 H16 109.6 . . ?
C19 C20 H17 109.6 . . ?
C21 C20 H17 109.6 . . ?
H16 C20 H17 108.1 . . ?
C20 C21 C16 110.7(3) . . ?
C20 C21 H18 109.5 . . ?
C16 C21 H18 109.5 . . ?
C20 C21 H19 109.5 . . ?
C16 C21 H19 109.5 . . ?
H18 C21 H19 108.1 . . ?
C23 C22 C27 110.4(3) . . ?
C23 C22 P1 112.4(3) . . ?
C27 C22 P1 111.3(2) . . ?
C23 C22 H20 107.5 . . ?
C27 C22 H20 107.5 . . ?
P1 C22 H20 107.5 . . ?
C24 C23 C22 110.7(3) . . ?
C24 C23 H21 109.5 . . ?
C22 C23 H21 109.5 . . ?
C24 C23 H22 109.5 . . ?
C22 C23 H22 109.5 . . ?
H21 C23 H22 108.1 . . ?
C25 C24 C23 109.8(3) . . ?
C25 C24 H23 109.7 . . ?
C23 C24 H23 109.7 . . ?
C25 C24 H24 109.7 . . ?
C23 C24 H24 109.7 . . ?
H23 C24 H24 108.2 . . ?
C26 C25 C24 111.3(3) . . ?
C26 C25 H25 109.4 . . ?
C24 C25 H25 109.4 . . ?
C26 C25 H26 109.4 . . ?
C24 C25 H26 109.4 . . ?
H25 C25 H26 108.0 . . ?
C25 C26 C27 111.2(3) . . ?
C25 C26 H27 109.4 . . ?
C27 C26 H27 109.4 . . ?
C25 C26 H28 109.4 . . ?
C27 C26 H28 109.4 . . ?
H27 C26 H28 108.0 . . ?
C26 C27 C22 111.2(3) . . ?
C26 C27 H29 109.4 . . ?
C22 C27 H29 109.4 . . ?
C26 C27 H30 109.4 . . ?
C22 C27 H30 109.4 . . ?
H29 C27 H30 108.0 . . ?
C33 C28 C29 110.7(3) . . ?
C33 C28 P2 110.7(2) . . ?
C29 C28 P2 113.9(3) . . ?
C33 C28 H31 107.1 . . ?
C29 C28 H31 107.1 . . ?
P2 C28 H31 107.1 . . ?
C30 C29 C28 110.2(3) . . ?
C30 C29 H32 109.6 . . ?
C28 C29 H32 109.6 . . ?
C30 C29 H33 109.6 . . ?
C28 C29 H33 109.6 . . ?
H32 C29 H33 108.1 . . ?
C31 C30 C29 110.9(3) . . ?
C31 C30 H34 109.5 . . ?
C29 C30 H34 109.5 . . ?
C31 C30 H35 109.5 . . ?
C29 C30 H35 109.5 . . ?
H34 C30 H35 108.1 . . ?
C32 C31 C30 111.5(3) . . ?
C32 C31 H36 109.3 . . ?
C30 C31 H36 109.3 . . ?
C32 C31 H37 109.3 . . ?
C30 C31 H37 109.3 . . ?
H36 C31 H37 108.0 . . ?
C31 C32 C33 109.7(3) . . ?
C31 C32 H38 109.7 . . ?
C33 C32 H38 109.7 . . ?
C31 C32 H39 109.7 . . ?
C33 C32 H39 109.7 . . ?
H38 C32 H39 108.2 . . ?
C28 C33 C32 111.0(3) . . ?
C28 C33 H40 109.4 . . ?
C32 C33 H40 109.4 . . ?
C28 C33 H41 109.4 . . ?
C32 C33 H41 109.4 . . ?
H40 C33 H41 108.0 . . ?
C35 C34 C39 108.7(3) . . ?
C35 C34 P2 114.3(3) . . ?
C39 C34 P2 111.1(2) . . ?
C35 C34 H42 107.5 . . ?
C39 C34 H42 107.5 . . ?
P2 C34 H42 107.5 . . ?
C34 C35 C36 111.1(3) . . ?
C34 C35 H43 109.4 . . ?
C36 C35 H43 109.4 . . ?
C34 C35 H44 109.4 . . ?
C36 C35 H44 109.4 . . ?
H43 C35 H44 108.0 . . ?
C37 C36 C35 112.1(3) . . ?
C37 C36 H45 109.2 . . ?
C35 C36 H45 109.2 . . ?
C37 C36 H46 109.2 . . ?
C35 C36 H46 109.2 . . ?
H45 C36 H46 107.9 . . ?
C36 C37 C38 110.2(3) . . ?
C36 C37 H47 109.6 . . ?
C38 C37 H47 109.6 . . ?
C36 C37 H48 109.6 . . ?
C38 C37 H48 109.6 . . ?
H47 C37 H48 108.1 . . ?
C39 C38 C37 110.6(3) . . ?
C39 C38 H49 109.5 . . ?
C37 C38 H49 109.5 . . ?
C39 C38 H50 109.5 . . ?
C37 C38 H50 109.5 . . ?
H49 C38 H50 108.1 . . ?
C38 C39 C34 110.4(3) . . ?
C38 C39 H51 109.6 . . ?
C34 C39 H51 109.6 . . ?
C38 C39 H52 109.6 . . ?
C34 C39 H52 109.6 . . ?
H51 C39 H52 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 P1 C4 C5 -26.9(4) . . . . ?
C16 P1 C4 C5 80.8(3) . . . . ?
Ru1 P1 C4 C5 -154.5(3) . . . . ?
C22 P1 C4 C9 159.9(3) . . . . ?
C16 P1 C4 C9 -92.4(3) . . . . ?
Ru1 P1 C4 C9 32.3(3) . . . . ?
C9 C4 C5 C6 -0.6(6) . . . . ?
P1 C4 C5 C6 -173.5(3) . . . . ?
C4 C5 C6 C7 1.1(6) . . . . ?
C5 C6 C7 C8 -0.2(6) . . . . ?
C6 C7 C8 C9 -1.2(6) . . . . ?
C7 C8 C9 C4 1.6(6) . . . . ?
C7 C8 C9 Zn1 -178.5(3) . . . . ?
C5 C4 C9 C8 -0.7(6) . . . . ?
P1 C4 C9 C8 172.5(3) . . . . ?
C5 C4 C9 Zn1 179.4(3) . . . . ?
P1 C4 C9 Zn1 -7.4(4) . . . . ?
C28 P2 C10 C11 -26.8(3) . . . . ?
C34 P2 C10 C11 81.9(3) . . . . ?
Ru1 P2 C10 C11 -154.5(3) . . . . ?
C28 P2 C10 C15 160.4(3) . . . . ?
C34 P2 C10 C15 -90.9(3) . . . . ?
Ru1 P2 C10 C15 32.7(3) . . . . ?
C15 C10 C11 C12 0.2(6) . . . . ?
P2 C10 C11 C12 -172.2(3) . . . . ?
C10 C11 C12 C13 2.2(6) . . . . ?
C11 C12 C13 C14 -3.0(6) . . . . ?
C12 C13 C14 C15 1.5(6) . . . . ?
C13 C14 C15 C10 0.8(6) . . . . ?
C13 C14 C15 Zn1 -179.1(3) . . . . ?
C11 C10 C15 C14 -1.7(5) . . . . ?
P2 C10 C15 C14 171.1(3) . . . . ?
C11 C10 C15 Zn1 178.3(3) . . . . ?
P2 C10 C15 Zn1 -8.9(4) . . . . ?
C4 P1 C16 C21 51.4(3) . . . . ?
C22 P1 C16 C21 160.9(3) . . . . ?
Ru1 P1 C16 C21 -72.4(3) . . . . ?
C4 P1 C16 C17 -72.6(3) . . . . ?
C22 P1 C16 C17 36.9(3) . . . . ?
Ru1 P1 C16 C17 163.6(2) . . . . ?
C21 C16 C17 C18 58.9(4) . . . . ?
P1 C16 C17 C18 -175.2(3) . . . . ?
C16 C17 C18 C19 -56.7(5) . . . . ?
C17 C18 C19 C20 54.2(5) . . . . ?
C18 C19 C20 C21 -54.9(5) . . . . ?
C19 C20 C21 C16 58.5(5) . . . . ?
C17 C16 C21 C20 -60.2(4) . . . . ?
P1 C16 C21 C20 172.3(3) . . . . ?
C4 P1 C22 C23 -65.1(3) . . . . ?
C16 P1 C22 C23 -172.0(3) . . . . ?
Ru1 P1 C22 C23 61.5(3) . . . . ?
C4 P1 C22 C27 170.5(3) . . . . ?
C16 P1 C22 C27 63.6(3) . . . . ?
Ru1 P1 C22 C27 -62.9(3) . . . . ?
C27 C22 C23 C24 -57.1(4) . . . . ?
P1 C22 C23 C24 177.9(3) . . . . ?
C22 C23 C24 C25 58.2(4) . . . . ?
C23 C24 C25 C26 -57.9(5) . . . . ?
C24 C25 C26 C27 56.6(5) . . . . ?
C25 C26 C27 C22 -55.0(5) . . . . ?
C23 C22 C27 C26 55.2(4) . . . . ?
P1 C22 C27 C26 -179.2(3) . . . . ?
C10 P2 C28 C33 -65.8(3) . . . . ?
C34 P2 C28 C33 -172.0(3) . . . . ?
Ru1 P2 C28 C33 61.0(3) . . . . ?
C10 P2 C28 C29 168.8(3) . . . . ?
C34 P2 C28 C29 62.6(3) . . . . ?
Ru1 P2 C28 C29 -64.4(3) . . . . ?
C33 C28 C29 C30 56.3(4) . . . . ?
P2 C28 C29 C30 -178.3(3) . . . . ?
C28 C29 C30 C31 -55.6(5) . . . . ?
C29 C30 C31 C32 56.9(5) . . . . ?
C30 C31 C32 C33 -57.3(5) . . . . ?
C29 C28 C33 C32 -57.8(4) . . . . ?
P2 C28 C33 C32 175.0(3) . . . . ?
C31 C32 C33 C28 57.8(4) . . . . ?
C10 P2 C34 C35 -71.3(3) . . . . ?
C28 P2 C34 C35 36.3(3) . . . . ?
Ru1 P2 C34 C35 164.6(2) . . . . ?
C10 P2 C34 C39 52.2(3) . . . . ?
C28 P2 C34 C39 159.8(3) . . . . ?
Ru1 P2 C34 C39 -71.9(3) . . . . ?
C39 C34 C35 C36 57.2(4) . . . . ?
P2 C34 C35 C36 -178.0(3) . . . . ?
C34 C35 C36 C37 -55.9(5) . . . . ?
C35 C36 C37 C38 54.5(5) . . . . ?
C36 C37 C38 C39 -56.5(4) . . . . ?
C37 C38 C39 C34 59.9(4) . . . . ?
C35 C34 C39 C38 -59.7(4) . . . . ?
P2 C34 C39 C38 173.7(3) . . . . ?

_refine_diff_density_max         0.301
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2156959'
loop_
_audit_author_name
_audit_author_address
'Jun Takaya'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2022-03-07 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H48 O0.50 P3 Pd Zn'
_chemical_formula_weight         993.62

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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

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

_cell_length_a                   9.1351(2)
_cell_length_b                   13.0286(3)
_cell_length_c                   20.1713(6)
_cell_angle_alpha                93.909(2)
_cell_angle_beta                 97.565(2)
_cell_angle_gamma                96.028(2)
_cell_volume                     2358.48(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12028
_cell_measurement_theta_min      3.9050
_cell_measurement_theta_max      73.7180

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1018
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.948
_shelx_estimated_absorpt_T_min   0.637
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93965
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26767
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.423
_diffrn_reflns_theta_max         73.889
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9091
_reflns_number_gt                8133
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+1.3293P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9091
_refine_ls_number_parameters     557
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Pd1 Pd 0.26936(2) 0.67726(2) 0.27479(2) 0.02389(6) Uani 1 1 d . . . . .
Zn1 Zn 0.09046(4) 0.58028(3) 0.34890(2) 0.02902(9) Uani 1 1 d . . . . .
P1 P 0.26455(7) 0.79783(5) 0.36365(3) 0.02493(13) Uani 1 1 d . . . . .
P2 P 0.28411(7) 0.50125(5) 0.25284(3) 0.02475(13) Uani 1 1 d . . . . .
P3 P 0.37789(7) 0.76326(5) 0.18894(3) 0.02509(13) Uani 1 1 d . . . . .
C1 C 0.1808(3) 0.7634(2) 0.43810(14) 0.0291(5) Uani 1 1 d . . . . .
C2 C 0.0908(3) 0.6688(2) 0.43226(14) 0.0289(5) Uani 1 1 d . . . . .
C3 C 0.0165(3) 0.6445(2) 0.48697(15) 0.0331(6) Uani 1 1 d . . . . .
H1 H -0.0476 0.5815 0.4840 0.040 Uiso 1 1 calc R U . . .
C4 C 0.0348(3) 0.7104(2) 0.54533(15) 0.0372(6) Uani 1 1 d . . . . .
H2 H -0.0159 0.6923 0.5818 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1267(4) 0.8023(2) 0.55001(16) 0.0418(7) Uani 1 1 d . . . . .
H3 H 0.1403 0.8470 0.5901 0.050 Uiso 1 1 calc R U . . .
C6 C 0.1989(4) 0.8298(2) 0.49690(15) 0.0372(6) Uani 1 1 d . . . . .
H4 H 0.2610 0.8937 0.5002 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1079(3) 0.41673(19) 0.24723(13) 0.0269(5) Uani 1 1 d . . . . .
C8 C 0.0143(3) 0.4510(2) 0.29161(14) 0.0295(5) Uani 1 1 d . . . . .
C9 C -0.1223(3) 0.3907(2) 0.29201(15) 0.0339(6) Uani 1 1 d . . . . .
H5 H -0.1865 0.4105 0.3228 0.041 Uiso 1 1 calc R U . . .
C10 C -0.1650(3) 0.3024(2) 0.24801(16) 0.0368(6) Uani 1 1 d . . . . .
H6 H -0.2597 0.2643 0.2475 0.044 Uiso 1 1 calc R U . . .
C11 C -0.0696(3) 0.2701(2) 0.20492(16) 0.0363(6) Uani 1 1 d . . . . .
H7 H -0.0986 0.2093 0.1754 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0686(3) 0.3264(2) 0.20470(14) 0.0318(6) Uani 1 1 d . . . . .
H8 H 0.1352 0.3035 0.1760 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4602(3) 0.8384(2) 0.39471(14) 0.0330(6) Uani 1 1 d . . . . .
C14 C 0.5342(4) 0.7818(3) 0.44254(16) 0.0436(7) Uani 1 1 d . . . . .
H9 H 0.4793 0.7311 0.4640 0.052 Uiso 1 1 calc R U . . .
C15 C 0.6881(4) 0.7997(4) 0.4586(2) 0.0667(13) Uani 1 1 d . . . . .
H10 H 0.7375 0.7607 0.4909 0.080 Uiso 1 1 calc R U . . .
C16 C 0.7696(4) 0.8729(4) 0.4284(2) 0.0760(15) Uani 1 1 d . . . . .
H11 H 0.8748 0.8840 0.4393 0.091 Uiso 1 1 calc R U . . .
C17 C 0.6972(4) 0.9303(3) 0.3821(2) 0.0633(12) Uani 1 1 d . . . . .
H12 H 0.7530 0.9819 0.3616 0.076 Uiso 1 1 calc R U . . .
C18 C 0.5427(3) 0.9133(3) 0.36487(17) 0.0431(7) Uani 1 1 d . . . . .
H13 H 0.4942 0.9530 0.3327 0.052 Uiso 1 1 calc R U . . .
C19 C 0.1880(3) 0.9193(2) 0.34654(14) 0.0298(5) Uani 1 1 d . . . . .
C20 C 0.2422(4) 1.0140(2) 0.38219(16) 0.0387(7) Uani 1 1 d . . . . .
H14 H 0.3238 1.0182 0.4171 0.046 Uiso 1 1 calc R U . . .
C21 C 0.1764(4) 1.1023(2) 0.36655(18) 0.0483(8) Uani 1 1 d . . . . .
H15 H 0.2143 1.1669 0.3906 0.058 Uiso 1 1 calc R U . . .
C22 C 0.0580(4) 1.0974(3) 0.31714(18) 0.0506(9) Uani 1 1 d . . . . .
H16 H 0.0144 1.1585 0.3069 0.061 Uiso 1 1 calc R U . . .
C23 C 0.0012(4) 1.0039(3) 0.28181(18) 0.0489(8) Uani 1 1 d . . . . .
H17 H -0.0821 1.0006 0.2478 0.059 Uiso 1 1 calc R U . . .
C24 C 0.0667(3) 0.9144(2) 0.29626(15) 0.0354(6) Uani 1 1 d . . . . .
H18 H 0.0285 0.8501 0.2718 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4024(3) 0.4506(2) 0.32102(14) 0.0289(5) Uani 1 1 d . . . . .
C26 C 0.4105(3) 0.3451(2) 0.32500(16) 0.0385(7) Uani 1 1 d . . . . .
H19 H 0.3498 0.2965 0.2930 0.046 Uiso 1 1 calc R U . . .
C27 C 0.5063(4) 0.3107(3) 0.37530(18) 0.0445(7) Uani 1 1 d . . . . .
H20 H 0.5111 0.2385 0.3777 0.053 Uiso 1 1 calc R U . . .
C28 C 0.5958(3) 0.3809(3) 0.42237(16) 0.0418(7) Uani 1 1 d . . . . .
H21 H 0.6622 0.3568 0.4566 0.050 Uiso 1 1 calc R U . . .
C29 C 0.5880(4) 0.4858(3) 0.41933(16) 0.0437(7) Uani 1 1 d . . . . .
H22 H 0.6485 0.5341 0.4516 0.052 Uiso 1 1 calc R U . . .
C30 C 0.4912(3) 0.5201(2) 0.36879(15) 0.0360(6) Uani 1 1 d . . . . .
H23 H 0.4857 0.5923 0.3669 0.043 Uiso 1 1 calc R U . . .
C31 C 0.3697(3) 0.45723(19) 0.17997(14) 0.0282(5) Uani 1 1 d . . . . .
C32 C 0.5191(3) 0.4425(2) 0.18616(15) 0.0345(6) Uani 1 1 d . . . . .
H24 H 0.5765 0.4492 0.2294 0.041 Uiso 1 1 calc R U . . .
C33 C 0.5857(4) 0.4180(2) 0.12986(16) 0.0411(7) Uani 1 1 d . . . . .
H25 H 0.6879 0.4079 0.1348 0.049 Uiso 1 1 calc R U . . .
C34 C 0.5036(4) 0.4083(2) 0.06689(16) 0.0425(7) Uani 1 1 d . . . . .
H26 H 0.5492 0.3915 0.0285 0.051 Uiso 1 1 calc R U . . .
C35 C 0.3551(4) 0.4232(3) 0.05965(16) 0.0418(7) Uani 1 1 d . . . . .
H27 H 0.2985 0.4169 0.0162 0.050 Uiso 1 1 calc R U . . .
C36 C 0.2886(3) 0.4475(2) 0.11588(15) 0.0349(6) Uani 1 1 d . . . . .
H28 H 0.1864 0.4576 0.1106 0.042 Uiso 1 1 calc R U . . .
C37 C 0.5620(3) 0.71963(19) 0.18949(14) 0.0275(5) Uani 1 1 d . . . . .
C38 C 0.6401(3) 0.7114(2) 0.25257(15) 0.0336(6) Uani 1 1 d . . . . .
H29 H 0.5954 0.7267 0.2915 0.040 Uiso 1 1 calc R U . . .
C39 C 0.7819(3) 0.6815(2) 0.25964(16) 0.0388(7) Uani 1 1 d . . . . .
H30 H 0.8338 0.6767 0.3031 0.047 Uiso 1 1 calc R U . . .
C40 C 0.8477(3) 0.6587(3) 0.20389(17) 0.0452(8) Uani 1 1 d . . . . .
H31 H 0.9446 0.6376 0.2087 0.054 Uiso 1 1 calc R U . . .
C41 C 0.7717(4) 0.6667(3) 0.14056(18) 0.0494(8) Uani 1 1 d . . . . .
H32 H 0.8175 0.6517 0.1019 0.059 Uiso 1 1 calc R U . . .
C42 C 0.6289(3) 0.6965(3) 0.13326(15) 0.0390(7) Uani 1 1 d . . . . .
H33 H 0.5772 0.7009 0.0897 0.047 Uiso 1 1 calc R U . . .
C43 C 0.2821(3) 0.7361(2) 0.10272(14) 0.0297(5) Uani 1 1 d . . . . .
C44 C 0.3279(3) 0.7866(2) 0.04890(15) 0.0378(6) Uani 1 1 d . . . . .
H34 H 0.4129 0.8368 0.0561 0.045 Uiso 1 1 calc R U . . .
C45 C 0.2496(4) 0.7635(3) -0.01512(17) 0.0465(8) Uani 1 1 d . . . . .
H35 H 0.2821 0.7974 -0.0517 0.056 Uiso 1 1 calc R U . . .
C46 C 0.1244(4) 0.6915(3) -0.02586(17) 0.0486(8) Uani 1 1 d . . . . .
H36 H 0.0719 0.6754 -0.0698 0.058 Uiso 1 1 calc R U . . .
C47 C 0.0761(4) 0.6431(3) 0.02725(17) 0.0474(8) Uani 1 1 d . . . . .
H37 H -0.0106 0.5943 0.0199 0.057 Uiso 1 1 calc R U . . .
C48 C 0.1545(3) 0.6657(2) 0.09199(15) 0.0362(6) Uani 1 1 d . . . . .
H38 H 0.1204 0.6327 0.1286 0.043 Uiso 1 1 calc R U . . .
C49 C 0.4212(3) 0.9045(2) 0.18923(14) 0.0306(6) Uani 1 1 d . . . . .
C50 C 0.5635(4) 0.9542(2) 0.1931(2) 0.0482(8) Uani 1 1 d . . . . .
H39 H 0.6459 0.9151 0.1957 0.058 Uiso 1 1 calc R U . . .
C51 C 0.5865(4) 1.0615(3) 0.1933(3) 0.0660(12) Uani 1 1 d . . . . .
H40 H 0.6847 1.0953 0.1959 0.079 Uiso 1 1 calc R U . . .
C52 C 0.4677(4) 1.1194(3) 0.1897(2) 0.0585(10) Uani 1 1 d . . . . .
H41 H 0.4840 1.1926 0.1893 0.070 Uiso 1 1 calc R U . . .
C53 C 0.3263(4) 1.0705(2) 0.1866(2) 0.0500(8) Uani 1 1 d . . . . .
H42 H 0.2445 1.1100 0.1850 0.060 Uiso 1 1 calc R U . . .
C54 C 0.3023(3) 0.9632(2) 0.18592(17) 0.0385(6) Uani 1 1 d . . . . .
H43 H 0.2038 0.9298 0.1832 0.046 Uiso 1 1 calc R U . . .
O0 O 1.0000 0.0000 0.0000 0.267(7) Uani 1 2 d S U P . .
C56 C 0.746(2) -0.0955(13) 0.0083(9) 0.292(9) Uani 1 1 d . U . . .
H44 H 0.6921 -0.1065 0.0468 0.438 Uiso 1 1 calc R U . . .
H45 H 0.7321 -0.1593 -0.0215 0.438 Uiso 1 1 calc R U . . .
H46 H 0.7062 -0.0396 -0.0163 0.438 Uiso 1 1 calc R U . . .
C55 C 0.891(2) -0.0693(17) 0.0301(12) 0.364(14) Uani 1 1 d . U . . .
H47 H 0.9340 -0.1358 0.0330 0.437 Uiso 1 1 calc R U . . .
H48 H 0.8959 -0.0397 0.0770 0.437 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3096(7) . ?
Pd1 P2 2.3270(6) . ?
Pd1 P3 2.3917(7) . ?
Pd1 Zn1 2.6399(4) . ?
Zn1 C2 1.972(3) . ?
Zn1 C8 1.983(3) . ?
P1 C13 1.824(3) . ?
P1 C19 1.831(3) . ?
P1 C1 1.834(3) . ?
P2 C25 1.837(3) . ?
P2 C7 1.838(3) . ?
P2 C31 1.839(3) . ?
P3 C37 1.830(3) . ?
P3 C43 1.835(3) . ?
P3 C49 1.841(3) . ?
C1 C2 1.398(4) . ?
C1 C6 1.400(4) . ?
C2 C3 1.406(4) . ?
C3 C4 1.390(4) . ?
C3 H1 0.9500 . ?
C4 C5 1.378(5) . ?
C4 H2 0.9500 . ?
C5 C6 1.378(4) . ?
C5 H3 0.9500 . ?
C6 H4 0.9500 . ?
C7 C12 1.394(4) . ?
C7 C8 1.400(4) . ?
C8 C9 1.404(4) . ?
C9 C10 1.392(4) . ?
C9 H5 0.9500 . ?
C10 C11 1.385(5) . ?
C10 H6 0.9500 . ?
C11 C12 1.392(4) . ?
C11 H7 0.9500 . ?
C12 H8 0.9500 . ?
C13 C18 1.388(5) . ?
C13 C14 1.401(4) . ?
C14 C15 1.392(5) . ?
C14 H9 0.9500 . ?
C15 C16 1.372(7) . ?
C15 H10 0.9500 . ?
C16 C17 1.381(7) . ?
C16 H11 0.9500 . ?
C17 C18 1.399(5) . ?
C17 H12 0.9500 . ?
C18 H13 0.9500 . ?
C19 C24 1.393(4) . ?
C19 C20 1.394(4) . ?
C20 C21 1.389(4) . ?
C20 H14 0.9500 . ?
C21 C22 1.364(5) . ?
C21 H15 0.9500 . ?
C22 C23 1.382(6) . ?
C22 H16 0.9500 . ?
C23 C24 1.397(4) . ?
C23 H17 0.9500 . ?
C24 H18 0.9500 . ?
C25 C30 1.389(4) . ?
C25 C26 1.391(4) . ?
C26 C27 1.381(4) . ?
C26 H19 0.9500 . ?
C27 C28 1.387(5) . ?
C27 H20 0.9500 . ?
C28 C29 1.381(5) . ?
C28 H21 0.9500 . ?
C29 C30 1.389(4) . ?
C29 H22 0.9500 . ?
C30 H23 0.9500 . ?
C31 C32 1.388(4) . ?
C31 C36 1.394(4) . ?
C32 C33 1.391(4) . ?
C32 H24 0.9500 . ?
C33 C34 1.378(5) . ?
C33 H25 0.9500 . ?
C34 C35 1.381(5) . ?
C34 H26 0.9500 . ?
C35 C36 1.389(4) . ?
C35 H27 0.9500 . ?
C36 H28 0.9500 . ?
C37 C42 1.388(4) . ?
C37 C38 1.391(4) . ?
C38 C39 1.384(4) . ?
C38 H29 0.9500 . ?
C39 C40 1.372(5) . ?
C39 H30 0.9500 . ?
C40 C41 1.387(5) . ?
C40 H31 0.9500 . ?
C41 C42 1.392(4) . ?
C41 H32 0.9500 . ?
C42 H33 0.9500 . ?
C43 C48 1.389(4) . ?
C43 C44 1.395(4) . ?
C44 C45 1.389(4) . ?
C44 H34 0.9500 . ?
C45 C46 1.385(5) . ?
C45 H35 0.9500 . ?
C46 C47 1.378(5) . ?
C46 H36 0.9500 . ?
C47 C48 1.401(4) . ?
C47 H37 0.9500 . ?
C48 H38 0.9500 . ?
C49 C50 1.380(4) . ?
C49 C54 1.390(4) . ?
C50 C51 1.391(5) . ?
C50 H39 0.9500 . ?
C51 C52 1.382(5) . ?
C51 H40 0.9500 . ?
C52 C53 1.371(5) . ?
C52 H41 0.9500 . ?
C53 C54 1.391(4) . ?
C53 H42 0.9500 . ?
C54 H43 0.9500 . ?
O0 C55 1.49(2) . ?
O0 C55 1.49(2) 2_755 ?
C56 C55 1.34(2) . ?
C56 H44 0.9800 . ?
C56 H45 0.9800 . ?
C56 H46 0.9800 . ?
C55 H47 0.9900 . ?
C55 H48 0.9900 . ?

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 Pd1 P2 140.40(2) . . ?
P1 Pd1 P3 108.38(2) . . ?
P2 Pd1 P3 106.65(2) . . ?
P1 Pd1 Zn1 76.541(19) . . ?
P2 Pd1 Zn1 73.801(19) . . ?
P3 Pd1 Zn1 166.204(18) . . ?
C2 Zn1 C8 149.31(12) . . ?
C2 Zn1 Pd1 108.35(8) . . ?
C8 Zn1 Pd1 102.31(8) . . ?
C13 P1 C19 103.90(13) . . ?
C13 P1 C1 104.94(13) . . ?
C19 P1 C1 101.46(12) . . ?
C13 P1 Pd1 104.20(9) . . ?
C19 P1 Pd1 118.63(9) . . ?
C1 P1 Pd1 121.75(9) . . ?
C25 P2 C7 102.80(12) . . ?
C25 P2 C31 100.63(12) . . ?
C7 P2 C31 105.12(12) . . ?
C25 P2 Pd1 111.31(9) . . ?
C7 P2 Pd1 115.54(8) . . ?
C31 P2 Pd1 119.26(8) . . ?
C37 P3 C43 106.61(12) . . ?
C37 P3 C49 101.74(12) . . ?
C43 P3 C49 98.77(12) . . ?
C37 P3 Pd1 105.73(9) . . ?
C43 P3 Pd1 117.20(9) . . ?
C49 P3 Pd1 124.80(9) . . ?
C2 C1 C6 121.0(3) . . ?
C2 C1 P1 116.4(2) . . ?
C6 C1 P1 122.5(2) . . ?
C1 C2 C3 117.3(3) . . ?
C1 C2 Zn1 115.6(2) . . ?
C3 C2 Zn1 127.0(2) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H1 119.2 . . ?
C2 C3 H1 119.2 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H2 120.1 . . ?
C3 C4 H2 120.1 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H3 119.8 . . ?
C6 C5 H3 119.8 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H4 120.0 . . ?
C1 C6 H4 120.0 . . ?
C12 C7 C8 121.9(2) . . ?
C12 C7 P2 125.0(2) . . ?
C8 C7 P2 113.05(19) . . ?
C7 C8 C9 117.5(2) . . ?
C7 C8 Zn1 116.08(19) . . ?
C9 C8 Zn1 126.4(2) . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H5 119.5 . . ?
C8 C9 H5 119.5 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H6 120.0 . . ?
C9 C10 H6 120.0 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H7 119.9 . . ?
C12 C11 H7 119.9 . . ?
C11 C12 C7 119.1(3) . . ?
C11 C12 H8 120.5 . . ?
C7 C12 H8 120.5 . . ?
C18 C13 C14 118.8(3) . . ?
C18 C13 P1 121.4(2) . . ?
C14 C13 P1 119.0(2) . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H9 120.0 . . ?
C13 C14 H9 120.0 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H10 119.5 . . ?
C14 C15 H10 119.5 . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H11 120.3 . . ?
C17 C16 H11 120.3 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H12 119.6 . . ?
C18 C17 H12 119.6 . . ?
C13 C18 C17 120.1(4) . . ?
C13 C18 H13 120.0 . . ?
C17 C18 H13 120.0 . . ?
C24 C19 C20 119.3(3) . . ?
C24 C19 P1 117.2(2) . . ?
C20 C19 P1 123.5(2) . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H14 120.1 . . ?
C19 C20 H14 120.1 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H15 119.6 . . ?
C20 C21 H15 119.6 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H16 119.8 . . ?
C23 C22 H16 119.8 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H17 120.1 . . ?
C24 C23 H17 120.1 . . ?
C19 C24 C23 120.0(3) . . ?
C19 C24 H18 120.0 . . ?
C23 C24 H18 120.0 . . ?
C30 C25 C26 118.8(3) . . ?
C30 C25 P2 118.9(2) . . ?
C26 C25 P2 122.3(2) . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H19 119.8 . . ?
C25 C26 H19 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H20 119.8 . . ?
C28 C27 H20 119.8 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H21 120.1 . . ?
C27 C28 H21 120.1 . . ?
C28 C29 C30 119.6(3) . . ?
C28 C29 H22 120.2 . . ?
C30 C29 H22 120.2 . . ?
C25 C30 C29 121.0(3) . . ?
C25 C30 H23 119.5 . . ?
C29 C30 H23 119.5 . . ?
C32 C31 C36 118.3(3) . . ?
C32 C31 P2 121.4(2) . . ?
C36 C31 P2 120.1(2) . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 H24 119.6 . . ?
C33 C32 H24 119.6 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H25 119.9 . . ?
C32 C33 H25 119.9 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H26 120.0 . . ?
C35 C34 H26 120.0 . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H27 120.0 . . ?
C36 C35 H27 120.0 . . ?
C35 C36 C31 120.9(3) . . ?
C35 C36 H28 119.5 . . ?
C31 C36 H28 119.5 . . ?
C42 C37 C38 118.6(3) . . ?
C42 C37 P3 125.7(2) . . ?
C38 C37 P3 115.7(2) . . ?
C39 C38 C37 121.2(3) . . ?
C39 C38 H29 119.4 . . ?
C37 C38 H29 119.4 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H30 120.0 . . ?
C38 C39 H30 120.0 . . ?
C39 C40 C41 119.6(3) . . ?
C39 C40 H31 120.2 . . ?
C41 C40 H31 120.2 . . ?
C40 C41 C42 120.4(3) . . ?
C40 C41 H32 119.8 . . ?
C42 C41 H32 119.8 . . ?
C37 C42 C41 120.1(3) . . ?
C37 C42 H33 119.9 . . ?
C41 C42 H33 119.9 . . ?
C48 C43 C44 119.3(3) . . ?
C48 C43 P3 117.8(2) . . ?
C44 C43 P3 122.8(2) . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H34 119.9 . . ?
C43 C44 H34 119.9 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H35 119.8 . . ?
C44 C45 H35 119.8 . . ?
C47 C46 C45 120.0(3) . . ?
C47 C46 H36 120.0 . . ?
C45 C46 H36 120.0 . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 H37 120.0 . . ?
C48 C47 H37 120.0 . . ?
C43 C48 C47 120.1(3) . . ?
C43 C48 H38 119.9 . . ?
C47 C48 H38 119.9 . . ?
C50 C49 C54 119.1(3) . . ?
C50 C49 P3 123.8(2) . . ?
C54 C49 P3 117.1(2) . . ?
C49 C50 C51 120.1(3) . . ?
C49 C50 H39 119.9 . . ?
C51 C50 H39 119.9 . . ?
C52 C51 C50 120.6(3) . . ?
C52 C51 H40 119.7 . . ?
C50 C51 H40 119.7 . . ?
C53 C52 C51 119.5(3) . . ?
C53 C52 H41 120.2 . . ?
C51 C52 H41 120.2 . . ?
C52 C53 C54 120.3(3) . . ?
C52 C53 H42 119.9 . . ?
C54 C53 H42 119.9 . . ?
C49 C54 C53 120.5(3) . . ?
C49 C54 H43 119.8 . . ?
C53 C54 H43 119.8 . . ?
C55 O0 C55 180.0(13) . 2_755 ?
C55 C56 H44 109.5 . . ?
C55 C56 H45 109.5 . . ?
H44 C56 H45 109.5 . . ?
C55 C56 H46 109.5 . . ?
H44 C56 H46 109.5 . . ?
H45 C56 H46 109.5 . . ?
C56 C55 O0 128(2) . . ?
C56 C55 H47 105.3 . . ?
O0 C55 H47 105.3 . . ?
C56 C55 H48 105.3 . . ?
O0 C55 H48 105.3 . . ?
H47 C55 H48 106.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 P1 C1 C2 -131.9(2) . . . . ?
C19 P1 C1 C2 120.2(2) . . . . ?
Pd1 P1 C1 C2 -14.3(2) . . . . ?
C13 P1 C1 C6 51.1(3) . . . . ?
C19 P1 C1 C6 -56.8(3) . . . . ?
Pd1 P1 C1 C6 168.8(2) . . . . ?
C6 C1 C2 C3 1.7(4) . . . . ?
P1 C1 C2 C3 -175.32(19) . . . . ?
C6 C1 C2 Zn1 -175.4(2) . . . . ?
P1 C1 C2 Zn1 7.7(3) . . . . ?
C1 C2 C3 C4 -1.7(4) . . . . ?
Zn1 C2 C3 C4 174.9(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C4 C5 C6 C1 -0.9(5) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
P1 C1 C6 C5 176.4(2) . . . . ?
C25 P2 C7 C12 -92.7(2) . . . . ?
C31 P2 C7 C12 12.2(3) . . . . ?
Pd1 P2 C7 C12 145.8(2) . . . . ?
C25 P2 C7 C8 86.2(2) . . . . ?
C31 P2 C7 C8 -168.85(19) . . . . ?
Pd1 P2 C7 C8 -35.2(2) . . . . ?
C12 C7 C8 C9 0.0(4) . . . . ?
P2 C7 C8 C9 -179.0(2) . . . . ?
C12 C7 C8 Zn1 179.27(19) . . . . ?
P2 C7 C8 Zn1 0.3(3) . . . . ?
C7 C8 C9 C10 -2.4(4) . . . . ?
Zn1 C8 C9 C10 178.4(2) . . . . ?
C8 C9 C10 C11 2.9(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C10 C11 C12 C7 -1.5(4) . . . . ?
C8 C7 C12 C11 1.9(4) . . . . ?
P2 C7 C12 C11 -179.2(2) . . . . ?
C19 P1 C13 C18 -42.4(3) . . . . ?
C1 P1 C13 C18 -148.5(2) . . . . ?
Pd1 P1 C13 C18 82.5(2) . . . . ?
C19 P1 C13 C14 147.8(2) . . . . ?
C1 P1 C13 C14 41.6(3) . . . . ?
Pd1 P1 C13 C14 -87.4(2) . . . . ?
C18 C13 C14 C15 -1.1(4) . . . . ?
P1 C13 C14 C15 169.0(2) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
C15 C16 C17 C18 -1.1(6) . . . . ?
C14 C13 C18 C17 0.8(4) . . . . ?
P1 C13 C18 C17 -169.1(2) . . . . ?
C16 C17 C18 C13 0.3(5) . . . . ?
C13 P1 C19 C24 151.5(2) . . . . ?
C1 P1 C19 C24 -99.8(2) . . . . ?
Pd1 P1 C19 C24 36.5(3) . . . . ?
C13 P1 C19 C20 -30.4(3) . . . . ?
C1 P1 C19 C20 78.4(3) . . . . ?
Pd1 P1 C19 C20 -145.4(2) . . . . ?
C24 C19 C20 C21 -1.0(5) . . . . ?
P1 C19 C20 C21 -179.1(3) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C20 C19 C24 C23 0.4(4) . . . . ?
P1 C19 C24 C23 178.6(2) . . . . ?
C22 C23 C24 C19 0.6(5) . . . . ?
C7 P2 C25 C30 -137.1(2) . . . . ?
C31 P2 C25 C30 114.5(2) . . . . ?
Pd1 P2 C25 C30 -12.9(3) . . . . ?
C7 P2 C25 C26 45.5(3) . . . . ?
C31 P2 C25 C26 -62.9(3) . . . . ?
Pd1 P2 C25 C26 169.8(2) . . . . ?
C30 C25 C26 C27 -0.6(5) . . . . ?
P2 C25 C26 C27 176.8(3) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C26 C25 C30 C29 0.7(5) . . . . ?
P2 C25 C30 C29 -176.7(2) . . . . ?
C28 C29 C30 C25 -0.2(5) . . . . ?
C25 P2 C31 C32 -27.9(2) . . . . ?
C7 P2 C31 C32 -134.4(2) . . . . ?
Pd1 P2 C31 C32 94.0(2) . . . . ?
C25 P2 C31 C36 158.3(2) . . . . ?
C7 P2 C31 C36 51.8(2) . . . . ?
Pd1 P2 C31 C36 -79.8(2) . . . . ?
C36 C31 C32 C33 -0.4(4) . . . . ?
P2 C31 C32 C33 -174.3(2) . . . . ?
C31 C32 C33 C34 0.2(5) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C34 C35 C36 -0.3(5) . . . . ?
C34 C35 C36 C31 0.1(5) . . . . ?
C32 C31 C36 C35 0.3(4) . . . . ?
P2 C31 C36 C35 174.3(2) . . . . ?
C43 P3 C37 C42 15.2(3) . . . . ?
C49 P3 C37 C42 -87.8(3) . . . . ?
Pd1 P3 C37 C42 140.6(2) . . . . ?
C43 P3 C37 C38 -166.0(2) . . . . ?
C49 P3 C37 C38 91.0(2) . . . . ?
Pd1 P3 C37 C38 -40.6(2) . . . . ?
C42 C37 C38 C39 0.4(4) . . . . ?
P3 C37 C38 C39 -178.5(2) . . . . ?
C37 C38 C39 C40 -0.4(5) . . . . ?
C38 C39 C40 C41 0.5(5) . . . . ?
C39 C40 C41 C42 -0.7(6) . . . . ?
C38 C37 C42 C41 -0.6(5) . . . . ?
P3 C37 C42 C41 178.2(3) . . . . ?
C40 C41 C42 C37 0.8(6) . . . . ?
C37 P3 C43 C48 116.7(2) . . . . ?
C49 P3 C43 C48 -138.2(2) . . . . ?
Pd1 P3 C43 C48 -1.4(2) . . . . ?
C37 P3 C43 C44 -66.5(3) . . . . ?
C49 P3 C43 C44 38.6(3) . . . . ?
Pd1 P3 C43 C44 175.4(2) . . . . ?
C48 C43 C44 C45 -2.4(4) . . . . ?
P3 C43 C44 C45 -179.2(2) . . . . ?
C43 C44 C45 C46 0.9(5) . . . . ?
C44 C45 C46 C47 0.7(5) . . . . ?
C45 C46 C47 C48 -0.8(5) . . . . ?
C44 C43 C48 C47 2.3(4) . . . . ?
P3 C43 C48 C47 179.2(2) . . . . ?
C46 C47 C48 C43 -0.7(5) . . . . ?
C37 P3 C49 C50 -3.4(3) . . . . ?
C43 P3 C49 C50 -112.5(3) . . . . ?
Pd1 P3 C49 C50 115.4(3) . . . . ?
C37 P3 C49 C54 177.2(2) . . . . ?
C43 P3 C49 C54 68.1(3) . . . . ?
Pd1 P3 C49 C54 -64.0(3) . . . . ?
C54 C49 C50 C51 -0.4(6) . . . . ?
P3 C49 C50 C51 -179.8(3) . . . . ?
C49 C50 C51 C52 0.1(7) . . . . ?
C50 C51 C52 C53 0.7(7) . . . . ?
C51 C52 C53 C54 -1.2(7) . . . . ?
C50 C49 C54 C53 -0.1(5) . . . . ?
P3 C49 C54 C53 179.3(3) . . . . ?
C52 C53 C54 C49 0.9(6) . . . . ?

_refine_diff_density_max         0.575
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.069


####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 2156960'
loop_
_audit_author_name
_audit_author_address
'Jun Takaya'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2022-03-07 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H38 O4 P2 Ru Zn'
_chemical_formula_weight         847.11

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

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

_cell_length_a                   9.8387(2)
_cell_length_b                   13.5839(4)
_cell_length_c                   15.1541(6)
_cell_angle_alpha                100.156(3)
_cell_angle_beta                 91.955(3)
_cell_angle_gamma                108.525(2)
_cell_volume                     1881.45(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9832
_cell_measurement_theta_min      4.1240
_cell_measurement_theta_max      73.7260

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.172
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81918
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20345
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.500
_diffrn_reflns_theta_max         73.855
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7214
_reflns_number_gt                6318
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+0.8556P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7214
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.29151(2) 0.28622(2) 0.32886(2) 0.01970(7) Uani 1 1 d . . . . .
Zn1 Zn 0.31041(5) 0.15365(3) 0.17499(3) 0.02836(11) Uani 1 1 d . . . . .
P1 P 0.34720(7) 0.15951(5) 0.39703(5) 0.01898(14) Uani 1 1 d . . . . .
P2 P 0.24063(8) 0.38175(5) 0.22352(5) 0.02231(15) Uani 1 1 d . . . . .
C1 C 0.1033(3) 0.1852(2) 0.2905(2) 0.0272(6) Uani 1 1 d . . . . .
O1 O -0.0074(2) 0.12319(17) 0.26445(17) 0.0359(5) Uani 1 1 d . . . . .
C2 C 0.2859(3) 0.3794(2) 0.4414(2) 0.0283(6) Uani 1 1 d . . . . .
O2 O 0.2868(3) 0.43182(19) 0.50847(16) 0.0425(6) Uani 1 1 d . . . . .
C3 C 0.4904(3) 0.3348(2) 0.3038(2) 0.0275(6) Uani 1 1 d . . . . .
O3 O 0.6080(2) 0.36471(19) 0.29079(18) 0.0376(5) Uani 1 1 d . . . . .
C4 C 0.3180(3) 0.0318(2) 0.32107(19) 0.0210(5) Uani 1 1 d . . . . .
C5 C 0.3180(3) -0.0559(2) 0.3587(2) 0.0248(6) Uani 1 1 d . . . . .
H1 H 0.3199 -0.0511 0.4220 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3153(3) -0.1494(2) 0.3029(2) 0.0292(6) Uani 1 1 d . . . . .
H2 H 0.3155 -0.2088 0.3278 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3124(4) -0.1553(2) 0.2104(2) 0.0340(7) Uani 1 1 d . . . . .
H3 H 0.3120 -0.2186 0.1718 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3100(4) -0.0686(2) 0.1743(2) 0.0328(7) Uani 1 1 d . . . . .
H4 H 0.3062 -0.0749 0.1107 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3131(3) 0.0283(2) 0.2279(2) 0.0251(6) Uani 1 1 d . . . . .
C10 C 0.1708(3) 0.2983(2) 0.1115(2) 0.0288(6) Uani 1 1 d . . . . .
C11 C 0.0832(4) 0.3283(3) 0.0533(2) 0.0366(7) Uani 1 1 d . . . . .
H5 H 0.0622 0.3920 0.0716 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0277(4) 0.2651(3) -0.0303(2) 0.0438(8) Uani 1 1 d . . . . .
H6 H -0.0324 0.2849 -0.0692 0.053 Uiso 1 1 calc R U . . .
C13 C 0.0599(4) 0.1729(3) -0.0572(2) 0.0414(8) Uani 1 1 d . . . . .
H7 H 0.0218 0.1291 -0.1144 0.050 Uiso 1 1 calc R U . . .
C14 C 0.1484(4) 0.1449(3) 0.0002(2) 0.0370(7) Uani 1 1 d . . . . .
H8 H 0.1712 0.0823 -0.0198 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2055(3) 0.2052(2) 0.0865(2) 0.0294(6) Uani 1 1 d . . . . .
C16 C 0.5379(3) 0.2013(2) 0.43865(18) 0.0202(5) Uani 1 1 d . . . . .
C17 C 0.5955(3) 0.2955(2) 0.5025(2) 0.0246(6) Uani 1 1 d . . . . .
H9 H 0.5342 0.3335 0.5256 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7409(3) 0.3341(2) 0.5323(2) 0.0274(6) Uani 1 1 d . . . . .
H10 H 0.7785 0.3975 0.5763 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8311(3) 0.2796(2) 0.4977(2) 0.0289(6) Uani 1 1 d . . . . .
H11 H 0.9310 0.3060 0.5175 0.035 Uiso 1 1 calc R U . . .
C20 C 0.7754(3) 0.1866(2) 0.4343(2) 0.0302(6) Uani 1 1 d . . . . .
H12 H 0.8375 0.1496 0.4104 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6301(3) 0.1473(2) 0.4055(2) 0.0242(6) Uani 1 1 d . . . . .
H13 H 0.5927 0.0828 0.3627 0.029 Uiso 1 1 calc R U . . .
C22 C 0.2583(3) 0.1318(2) 0.49867(19) 0.0220(5) Uani 1 1 d . . . . .
C23 C 0.1251(3) 0.1470(2) 0.5093(2) 0.0257(6) Uani 1 1 d . . . . .
H14 H 0.0820 0.1703 0.4636 0.031 Uiso 1 1 calc R U . . .
C24 C 0.0554(3) 0.1285(2) 0.5854(2) 0.0310(6) Uani 1 1 d . . . . .
H15 H -0.0347 0.1394 0.5917 0.037 Uiso 1 1 calc R U . . .
C25 C 0.1164(4) 0.0939(2) 0.6530(2) 0.0315(7) Uani 1 1 d . . . . .
H16 H 0.0681 0.0805 0.7050 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2490(4) 0.0794(2) 0.6434(2) 0.0310(6) Uani 1 1 d . . . . .
H17 H 0.2919 0.0563 0.6893 0.037 Uiso 1 1 calc R U . . .
C27 C 0.3192(3) 0.0984(2) 0.5671(2) 0.0264(6) Uani 1 1 d . . . . .
H18 H 0.4101 0.0885 0.5616 0.032 Uiso 1 1 calc R U . . .
C28 C 0.3956(3) 0.4922(2) 0.2060(2) 0.0249(6) Uani 1 1 d . . . . .
C29 C 0.4817(4) 0.5591(2) 0.2823(2) 0.0301(6) Uani 1 1 d . . . . .
H19 H 0.4614 0.5440 0.3402 0.036 Uiso 1 1 calc R U . . .
C30 C 0.5965(4) 0.6472(2) 0.2745(2) 0.0325(7) Uani 1 1 d . . . . .
H20 H 0.6540 0.6924 0.3268 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6270(4) 0.6689(3) 0.1901(3) 0.0396(8) Uani 1 1 d . . . . .
H21 H 0.7072 0.7281 0.1843 0.048 Uiso 1 1 calc R U . . .
C32 C 0.5416(5) 0.6054(3) 0.1147(3) 0.0456(9) Uani 1 1 d . . . . .
H22 H 0.5611 0.6219 0.0571 0.055 Uiso 1 1 calc R U . . .
C33 C 0.4258(4) 0.5162(3) 0.1223(2) 0.0376(7) Uani 1 1 d . . . . .
H23 H 0.3678 0.4719 0.0698 0.045 Uiso 1 1 calc R U . . .
C34 C 0.1123(3) 0.4519(2) 0.2550(2) 0.0247(6) Uani 1 1 d . . . . .
C35 C 0.0131(3) 0.4166(2) 0.3157(2) 0.0265(6) Uani 1 1 d . . . . .
H24 H 0.0102 0.3551 0.3383 0.032 Uiso 1 1 calc R U . . .
C36 C -0.0815(3) 0.4705(2) 0.3435(2) 0.0309(6) Uani 1 1 d . . . . .
H25 H -0.1475 0.4465 0.3856 0.037 Uiso 1 1 calc R U . . .
C37 C -0.0794(3) 0.5595(2) 0.3096(2) 0.0330(7) Uani 1 1 d . . . . .
H26 H -0.1451 0.5957 0.3278 0.040 Uiso 1 1 calc R U . . .
C38 C 0.0179(4) 0.5952(2) 0.2495(2) 0.0338(7) Uani 1 1 d . . . . .
H27 H 0.0193 0.6562 0.2266 0.041 Uiso 1 1 calc R U . . .
C39 C 0.1144(3) 0.5423(2) 0.2220(2) 0.0305(6) Uani 1 1 d . . . . .
H28 H 0.1815 0.5677 0.1809 0.037 Uiso 1 1 calc R U . . .
O4 O 0.5330(3) 0.1884(2) 0.12148(17) 0.0395(5) Uani 1 1 d . . . . .
C40 C 0.5739(5) 0.2420(3) 0.0479(3) 0.0494(9) Uani 1 1 d . . . . .
H29 H 0.4868 0.2484 0.0181 0.059 Uiso 1 1 calc R U . . .
H30 H 0.6127 0.1982 0.0031 0.059 Uiso 1 1 calc R U . . .
C41 C 0.6847(5) 0.3509(4) 0.0753(4) 0.0638(12) Uani 1 1 d . . . . .
H31 H 0.6486 0.3943 0.1211 0.096 Uiso 1 1 calc R U . . .
H32 H 0.7030 0.3841 0.0226 0.096 Uiso 1 1 calc R U . . .
H33 H 0.7743 0.3449 0.1002 0.096 Uiso 1 1 calc R U . . .
C42 C 0.6466(4) 0.1623(3) 0.1649(2) 0.0408(8) Uani 1 1 d . . . . .
H34 H 0.6126 0.1355 0.2197 0.049 Uiso 1 1 calc R U . . .
H35 H 0.7305 0.2276 0.1842 0.049 Uiso 1 1 calc R U . . .
C43 C 0.6938(5) 0.0809(4) 0.1056(3) 0.0615(12) Uani 1 1 d . . . . .
H36 H 0.6090 0.0232 0.0745 0.092 Uiso 1 1 calc R U . . .
H37 H 0.7504 0.0525 0.1424 0.092 Uiso 1 1 calc R U . . .
H38 H 0.7530 0.1137 0.0611 0.092 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.919(3) . ?
Ru1 C3 1.930(3) . ?
Ru1 C2 1.950(3) . ?
Ru1 P1 2.3490(6) . ?
Ru1 P2 2.3604(7) . ?
Ru1 Zn1 2.7342(5) . ?
Zn1 C15 2.013(3) . ?
Zn1 C9 2.013(3) . ?
Zn1 O4 2.297(2) . ?
P1 C16 1.832(3) . ?
P1 C22 1.835(3) . ?
P1 C4 1.837(3) . ?
P2 C28 1.833(3) . ?
P2 C34 1.837(3) . ?
P2 C10 1.840(3) . ?
C1 O1 1.150(4) . ?
C2 O2 1.132(4) . ?
C3 O3 1.136(4) . ?
C4 C9 1.404(4) . ?
C4 C5 1.408(4) . ?
C5 C6 1.387(4) . ?
C5 H1 0.9500 . ?
C6 C7 1.389(5) . ?
C6 H2 0.9500 . ?
C7 C8 1.389(4) . ?
C7 H3 0.9500 . ?
C8 C9 1.410(4) . ?
C8 H4 0.9500 . ?
C10 C15 1.405(4) . ?
C10 C11 1.409(4) . ?
C11 C12 1.383(5) . ?
C11 H5 0.9500 . ?
C12 C13 1.384(5) . ?
C12 H6 0.9500 . ?
C13 C14 1.391(5) . ?
C13 H7 0.9500 . ?
C14 C15 1.405(4) . ?
C14 H8 0.9500 . ?
C16 C21 1.392(4) . ?
C16 C17 1.399(4) . ?
C17 C18 1.386(4) . ?
C17 H9 0.9500 . ?
C18 C19 1.387(4) . ?
C18 H10 0.9500 . ?
C19 C20 1.384(4) . ?
C19 H11 0.9500 . ?
C20 C21 1.383(4) . ?
C20 H12 0.9500 . ?
C21 H13 0.9500 . ?
C22 C27 1.392(4) . ?
C22 C23 1.399(4) . ?
C23 C24 1.382(4) . ?
C23 H14 0.9500 . ?
C24 C25 1.391(5) . ?
C24 H15 0.9500 . ?
C25 C26 1.388(5) . ?
C25 H16 0.9500 . ?
C26 C27 1.387(4) . ?
C26 H17 0.9500 . ?
C27 H18 0.9500 . ?
C28 C33 1.384(5) . ?
C28 C29 1.397(4) . ?
C29 C30 1.386(4) . ?
C29 H19 0.9500 . ?
C30 C31 1.384(5) . ?
C30 H20 0.9500 . ?
C31 C32 1.372(6) . ?
C31 H21 0.9500 . ?
C32 C33 1.400(5) . ?
C32 H22 0.9500 . ?
C33 H23 0.9500 . ?
C34 C35 1.396(4) . ?
C34 C39 1.400(4) . ?
C35 C36 1.389(4) . ?
C35 H24 0.9500 . ?
C36 C37 1.388(4) . ?
C36 H25 0.9500 . ?
C37 C38 1.380(5) . ?
C37 H26 0.9500 . ?
C38 C39 1.394(4) . ?
C38 H27 0.9500 . ?
C39 H28 0.9500 . ?
O4 C40 1.438(4) . ?
O4 C42 1.447(4) . ?
C40 C41 1.508(7) . ?
C40 H29 0.9900 . ?
C40 H30 0.9900 . ?
C41 H31 0.9800 . ?
C41 H32 0.9800 . ?
C41 H33 0.9800 . ?
C42 C43 1.501(5) . ?
C42 H34 0.9900 . ?
C42 H35 0.9900 . ?
C43 H36 0.9800 . ?
C43 H37 0.9800 . ?
C43 H38 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C3 146.17(13) . . ?
C1 Ru1 C2 109.61(13) . . ?
C3 Ru1 C2 104.20(13) . . ?
C1 Ru1 P1 88.44(8) . . ?
C3 Ru1 P1 87.45(8) . . ?
C2 Ru1 P1 95.52(8) . . ?
C1 Ru1 P2 86.76(8) . . ?
C3 Ru1 P2 88.07(9) . . ?
C2 Ru1 P2 100.47(8) . . ?
P1 Ru1 P2 164.01(3) . . ?
C1 Ru1 Zn1 72.11(9) . . ?
C3 Ru1 Zn1 74.06(9) . . ?
C2 Ru1 Zn1 177.20(8) . . ?
P1 Ru1 Zn1 82.257(19) . . ?
P2 Ru1 Zn1 81.750(19) . . ?
C15 Zn1 C9 145.32(13) . . ?
C15 Zn1 O4 101.10(11) . . ?
C9 Zn1 O4 97.25(10) . . ?
C15 Zn1 Ru1 98.69(9) . . ?
C9 Zn1 Ru1 99.11(8) . . ?
O4 Zn1 Ru1 116.36(7) . . ?
C16 P1 C22 101.92(13) . . ?
C16 P1 C4 103.35(12) . . ?
C22 P1 C4 107.44(12) . . ?
C16 P1 Ru1 112.38(8) . . ?
C22 P1 Ru1 115.92(8) . . ?
C4 P1 Ru1 114.41(9) . . ?
C28 P2 C34 100.24(12) . . ?
C28 P2 C10 106.25(14) . . ?
C34 P2 C10 106.33(14) . . ?
C28 P2 Ru1 114.28(9) . . ?
C34 P2 Ru1 115.65(10) . . ?
C10 P2 Ru1 112.88(10) . . ?
O1 C1 Ru1 177.3(3) . . ?
O2 C2 Ru1 176.9(3) . . ?
O3 C3 Ru1 178.6(3) . . ?
C9 C4 C5 122.3(2) . . ?
C9 C4 P1 118.6(2) . . ?
C5 C4 P1 118.7(2) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H1 120.1 . . ?
C4 C5 H1 120.1 . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 H2 120.3 . . ?
C7 C6 H2 120.3 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H3 120.0 . . ?
C6 C7 H3 120.0 . . ?
C7 C8 C9 122.8(3) . . ?
C7 C8 H4 118.6 . . ?
C9 C8 H4 118.6 . . ?
C4 C9 C8 115.6(3) . . ?
C4 C9 Zn1 121.9(2) . . ?
C8 C9 Zn1 122.6(2) . . ?
C15 C10 C11 121.5(3) . . ?
C15 C10 P2 118.8(2) . . ?
C11 C10 P2 119.6(2) . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H5 119.9 . . ?
C10 C11 H5 119.9 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H6 120.1 . . ?
C13 C12 H6 120.1 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H7 120.2 . . ?
C14 C13 H7 120.2 . . ?
C13 C14 C15 122.9(3) . . ?
C13 C14 H8 118.5 . . ?
C15 C14 H8 118.5 . . ?
C10 C15 C14 116.0(3) . . ?
C10 C15 Zn1 121.3(2) . . ?
C14 C15 Zn1 122.3(2) . . ?
C21 C16 C17 118.5(3) . . ?
C21 C16 P1 122.9(2) . . ?
C17 C16 P1 118.5(2) . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H9 119.6 . . ?
C16 C17 H9 119.6 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H10 120.1 . . ?
C19 C18 H10 120.1 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H11 120.1 . . ?
C18 C19 H11 120.1 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H12 119.8 . . ?
C19 C20 H12 119.8 . . ?
C20 C21 C16 120.6(3) . . ?
C20 C21 H13 119.7 . . ?
C16 C21 H13 119.7 . . ?
C27 C22 C23 118.2(3) . . ?
C27 C22 P1 122.7(2) . . ?
C23 C22 P1 119.1(2) . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H14 119.5 . . ?
C22 C23 H14 119.5 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H15 119.8 . . ?
C25 C24 H15 119.8 . . ?
C26 C25 C24 119.1(3) . . ?
C26 C25 H16 120.4 . . ?
C24 C25 H16 120.4 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H17 119.8 . . ?
C27 C26 H17 119.8 . . ?
C26 C27 C22 120.9(3) . . ?
C26 C27 H18 119.6 . . ?
C22 C27 H18 119.6 . . ?
C33 C28 C29 118.7(3) . . ?
C33 C28 P2 123.5(2) . . ?
C29 C28 P2 117.7(2) . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H19 119.5 . . ?
C28 C29 H19 119.5 . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H20 120.2 . . ?
C29 C30 H20 120.2 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H21 119.9 . . ?
C30 C31 H21 119.9 . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H22 119.9 . . ?
C33 C32 H22 119.9 . . ?
C28 C33 C32 120.2(3) . . ?
C28 C33 H23 119.9 . . ?
C32 C33 H23 119.9 . . ?
C35 C34 C39 118.9(3) . . ?
C35 C34 P2 119.4(2) . . ?
C39 C34 P2 121.7(2) . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H24 119.7 . . ?
C34 C35 H24 119.7 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H25 120.0 . . ?
C35 C36 H25 120.0 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H26 120.0 . . ?
C36 C37 H26 120.0 . . ?
C37 C38 C39 120.5(3) . . ?
C37 C38 H27 119.8 . . ?
C39 C38 H27 119.8 . . ?
C38 C39 C34 120.0(3) . . ?
C38 C39 H28 120.0 . . ?
C34 C39 H28 120.0 . . ?
C40 O4 C42 115.0(3) . . ?
C40 O4 Zn1 124.2(2) . . ?
C42 O4 Zn1 120.8(2) . . ?
O4 C40 C41 114.0(4) . . ?
O4 C40 H29 108.8 . . ?
C41 C40 H29 108.8 . . ?
O4 C40 H30 108.8 . . ?
C41 C40 H30 108.8 . . ?
H29 C40 H30 107.6 . . ?
C40 C41 H31 109.5 . . ?
C40 C41 H32 109.5 . . ?
H31 C41 H32 109.5 . . ?
C40 C41 H33 109.5 . . ?
H31 C41 H33 109.5 . . ?
H32 C41 H33 109.5 . . ?
O4 C42 C43 113.3(3) . . ?
O4 C42 H34 108.9 . . ?
C43 C42 H34 108.9 . . ?
O4 C42 H35 108.9 . . ?
C43 C42 H35 108.9 . . ?
H34 C42 H35 107.7 . . ?
C42 C43 H36 109.5 . . ?
C42 C43 H37 109.5 . . ?
H36 C43 H37 109.5 . . ?
C42 C43 H38 109.5 . . ?
H36 C43 H38 109.5 . . ?
H37 C43 H38 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 P1 C4 C9 -101.8(2) . . . . ?
C22 P1 C4 C9 151.0(2) . . . . ?
Ru1 P1 C4 C9 20.8(2) . . . . ?
C16 P1 C4 C5 71.0(2) . . . . ?
C22 P1 C4 C5 -36.3(3) . . . . ?
Ru1 P1 C4 C5 -166.53(19) . . . . ?
C9 C4 C5 C6 0.9(4) . . . . ?
P1 C4 C5 C6 -171.5(2) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C5 C6 C7 C8 -1.0(5) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
C5 C4 C9 C8 -0.7(4) . . . . ?
P1 C4 C9 C8 171.7(2) . . . . ?
C5 C4 C9 Zn1 179.2(2) . . . . ?
P1 C4 C9 Zn1 -8.4(3) . . . . ?
C7 C8 C9 C4 -0.4(5) . . . . ?
C7 C8 C9 Zn1 179.8(3) . . . . ?
C28 P2 C10 C15 101.0(3) . . . . ?
C34 P2 C10 C15 -152.8(2) . . . . ?
Ru1 P2 C10 C15 -25.0(3) . . . . ?
C28 P2 C10 C11 -79.5(3) . . . . ?
C34 P2 C10 C11 26.7(3) . . . . ?
Ru1 P2 C10 C11 154.5(2) . . . . ?
C15 C10 C11 C12 0.7(6) . . . . ?
P2 C10 C11 C12 -178.7(3) . . . . ?
C10 C11 C12 C13 -0.8(6) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C15 1.4(6) . . . . ?
C11 C10 C15 C14 0.4(5) . . . . ?
P2 C10 C15 C14 179.8(3) . . . . ?
C11 C10 C15 Zn1 -172.5(3) . . . . ?
P2 C10 C15 Zn1 6.9(4) . . . . ?
C13 C14 C15 C10 -1.4(5) . . . . ?
C13 C14 C15 Zn1 171.4(3) . . . . ?
C22 P1 C16 C21 118.4(2) . . . . ?
C4 P1 C16 C21 7.0(3) . . . . ?
Ru1 P1 C16 C21 -116.9(2) . . . . ?
C22 P1 C16 C17 -65.8(2) . . . . ?
C4 P1 C16 C17 -177.2(2) . . . . ?
Ru1 P1 C16 C17 58.9(2) . . . . ?
C21 C16 C17 C18 -0.2(4) . . . . ?
P1 C16 C17 C18 -176.2(2) . . . . ?
C16 C17 C18 C19 0.9(5) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C19 C20 C21 C16 1.0(5) . . . . ?
C17 C16 C21 C20 -0.8(4) . . . . ?
P1 C16 C21 C20 175.1(2) . . . . ?
C16 P1 C22 C27 -29.0(3) . . . . ?
C4 P1 C22 C27 79.2(3) . . . . ?
Ru1 P1 C22 C27 -151.4(2) . . . . ?
C16 P1 C22 C23 149.5(2) . . . . ?
C4 P1 C22 C23 -102.2(2) . . . . ?
Ru1 P1 C22 C23 27.1(2) . . . . ?
C27 C22 C23 C24 -0.5(4) . . . . ?
P1 C22 C23 C24 -179.1(2) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C25 C26 C27 C22 -0.3(5) . . . . ?
C23 C22 C27 C26 0.8(4) . . . . ?
P1 C22 C27 C26 179.3(2) . . . . ?
C34 P2 C28 C33 -97.0(3) . . . . ?
C10 P2 C28 C33 13.5(3) . . . . ?
Ru1 P2 C28 C33 138.6(2) . . . . ?
C34 P2 C28 C29 78.9(2) . . . . ?
C10 P2 C28 C29 -170.6(2) . . . . ?
Ru1 P2 C28 C29 -45.5(2) . . . . ?
C33 C28 C29 C30 -0.7(4) . . . . ?
P2 C28 C29 C30 -176.9(2) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C32 1.8(5) . . . . ?
C30 C31 C32 C33 -2.0(6) . . . . ?
C29 C28 C33 C32 0.6(5) . . . . ?
P2 C28 C33 C32 176.4(3) . . . . ?
C31 C32 C33 C28 0.8(5) . . . . ?
C28 P2 C34 C35 -147.6(2) . . . . ?
C10 P2 C34 C35 101.9(3) . . . . ?
Ru1 P2 C34 C35 -24.2(3) . . . . ?
C28 P2 C34 C39 30.2(3) . . . . ?
C10 P2 C34 C39 -80.3(3) . . . . ?
Ru1 P2 C34 C39 153.5(2) . . . . ?
C39 C34 C35 C36 -0.4(5) . . . . ?
P2 C34 C35 C36 177.5(2) . . . . ?
C34 C35 C36 C37 1.0(5) . . . . ?
C35 C36 C37 C38 -1.0(5) . . . . ?
C36 C37 C38 C39 0.2(5) . . . . ?
C37 C38 C39 C34 0.4(5) . . . . ?
C35 C34 C39 C38 -0.4(5) . . . . ?
P2 C34 C39 C38 -178.2(3) . . . . ?
C42 O4 C40 C41 -65.4(4) . . . . ?
Zn1 O4 C40 C41 111.0(3) . . . . ?
C40 O4 C42 C43 -66.8(5) . . . . ?
Zn1 O4 C42 C43 116.7(3) . . . . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.080


####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2156958'
loop_
_audit_author_name
_audit_author_address
'Jun Takaya'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2022-03-07 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H52 P2 Zn'
_chemical_formula_weight         612.08

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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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

_cell_length_a                   9.46080(10)
_cell_length_b                   8.88880(10)
_cell_length_c                   19.8948(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.4176(12)
_cell_angle_gamma                90
_cell_volume                     1627.39(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8482
_cell_measurement_theta_min      4.5470
_cell_measurement_theta_max      76.1990

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.129
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11128
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.570
_diffrn_reflns_theta_max         76.400
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3282
_reflns_number_gt                3017
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+0.6406P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3282
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
P1 P 0.44284(4) -0.06657(4) 0.14079(2) 0.02219(13) Uani 1 1 d . . . . .
Zn1 Zn 0.5000 0.0000 0.0000 0.02539(12) Uani 1 2 d S . P . .
C1 C 0.42894(16) 0.16336(18) 0.04791(8) 0.0226(3) Uani 1 1 d . . . . .
C2 C 0.40105(18) 0.3107(2) 0.02284(8) 0.0271(3) Uani 1 1 d . . . . .
H1 H 0.4126 0.3346 -0.0221 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3572(2) 0.42167(19) 0.06224(9) 0.0309(4) Uani 1 1 d . . . . .
H2 H 0.3391 0.5207 0.0443 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3395(2) 0.38857(19) 0.12793(9) 0.0305(4) Uani 1 1 d . . . . .
H3 H 0.3106 0.4652 0.1552 0.037 Uiso 1 1 calc R U . . .
C5 C 0.36401(18) 0.24342(18) 0.15385(8) 0.0258(3) Uani 1 1 d . . . . .
H4 H 0.3506 0.2207 0.1986 0.031 Uiso 1 1 calc R U . . .
C6 C 0.40817(16) 0.13096(17) 0.11437(8) 0.0206(3) Uani 1 1 d . . . . .
C7 C 0.51452(16) -0.05640(17) 0.23590(8) 0.0207(3) Uani 1 1 d . . . . .
H5 H 0.4503 0.0122 0.2554 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6677(2) 0.0100(2) 0.25231(10) 0.0361(4) Uani 1 1 d . . . . .
H6 H 0.7311 -0.0531 0.2307 0.043 Uiso 1 1 calc R U . . .
H7 H 0.6644 0.1121 0.2321 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7327(2) 0.0195(2) 0.33003(10) 0.0344(4) Uani 1 1 d . . . . .
H8 H 0.8340 0.0564 0.3382 0.041 Uiso 1 1 calc R U . . .
H9 H 0.6764 0.0925 0.3509 0.041 Uiso 1 1 calc R U . . .
C10 C 0.7313(2) -0.1325(2) 0.36468(9) 0.0333(4) Uani 1 1 d . . . . .
H10 H 0.7661 -0.1208 0.4153 0.040 Uiso 1 1 calc R U . . .
H11 H 0.7982 -0.2018 0.3485 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5792(2) -0.1995(2) 0.34847(9) 0.0385(4) Uani 1 1 d . . . . .
H12 H 0.5150 -0.1361 0.3696 0.046 Uiso 1 1 calc R U . . .
H13 H 0.5827 -0.3012 0.3691 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5154(2) -0.21031(19) 0.27029(9) 0.0301(4) Uani 1 1 d . . . . .
H14 H 0.5740 -0.2815 0.2497 0.036 Uiso 1 1 calc R U . . .
H15 H 0.4149 -0.2496 0.2617 0.036 Uiso 1 1 calc R U . . .
C13 C 0.25688(18) -0.14425(17) 0.13222(8) 0.0242(3) Uani 1 1 d . . . . .
H16 H 0.2689 -0.2505 0.1492 0.029 Uiso 1 1 calc R U . . .
C14 C 0.16260(18) -0.06453(19) 0.17410(8) 0.0254(3) Uani 1 1 d . . . . .
H17 H 0.2127 -0.0667 0.2237 0.030 Uiso 1 1 calc R U . . .
H18 H 0.1501 0.0421 0.1595 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0134(2) -0.1380(2) 0.16466(10) 0.0363(4) Uani 1 1 d . . . . .
H19 H 0.0250 -0.2416 0.1835 0.044 Uiso 1 1 calc R U . . .
H20 H -0.0458 -0.0804 0.1908 0.044 Uiso 1 1 calc R U . . .
C16 C -0.0650(2) -0.1433(2) 0.08870(10) 0.0403(5) Uani 1 1 d . . . . .
H21 H -0.1587 -0.1966 0.0837 0.048 Uiso 1 1 calc R U . . .
H22 H -0.0859 -0.0395 0.0712 0.048 Uiso 1 1 calc R U . . .
C17 C 0.0259(2) -0.2230(2) 0.04617(10) 0.0434(5) Uani 1 1 d . . . . .
H23 H -0.0248 -0.2189 -0.0033 0.052 Uiso 1 1 calc R U . . .
H24 H 0.0371 -0.3300 0.0601 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1761(2) -0.1509(2) 0.05579(9) 0.0336(4) Uani 1 1 d . . . . .
H25 H 0.1653 -0.0477 0.0366 0.040 Uiso 1 1 calc R U . . .
H26 H 0.2346 -0.2097 0.0297 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C6 1.8403(16) . ?
P1 C7 1.8583(16) . ?
P1 C13 1.8606(17) . ?
Zn1 C1 1.9407(16) . ?
Zn1 C1 1.9407(16) 3_655 ?
C1 C2 1.405(2) . ?
C1 C6 1.411(2) . ?
C2 C3 1.382(3) . ?
C2 H1 0.9500 . ?
C3 C4 1.387(3) . ?
C3 H2 0.9500 . ?
C4 C5 1.389(2) . ?
C4 H3 0.9500 . ?
C5 C6 1.394(2) . ?
C5 H4 0.9500 . ?
C7 C8 1.528(2) . ?
C7 C12 1.529(2) . ?
C7 H5 1.0000 . ?
C8 C9 1.528(3) . ?
C8 H6 0.9900 . ?
C8 H7 0.9900 . ?
C9 C10 1.518(3) . ?
C9 H8 0.9900 . ?
C9 H9 0.9900 . ?
C10 C11 1.521(3) . ?
C10 H10 0.9900 . ?
C10 H11 0.9900 . ?
C11 C12 1.535(2) . ?
C11 H12 0.9900 . ?
C11 H13 0.9900 . ?
C12 H14 0.9900 . ?
C12 H15 0.9900 . ?
C13 C14 1.529(2) . ?
C13 C18 1.536(2) . ?
C13 H16 1.0000 . ?
C14 C15 1.527(2) . ?
C14 H17 0.9900 . ?
C14 H18 0.9900 . ?
C15 C16 1.522(2) . ?
C15 H19 0.9900 . ?
C15 H20 0.9900 . ?
C16 C17 1.514(3) . ?
C16 H21 0.9900 . ?
C16 H22 0.9900 . ?
C17 C18 1.530(3) . ?
C17 H23 0.9900 . ?
C17 H24 0.9900 . ?
C18 H25 0.9900 . ?
C18 H26 0.9900 . ?

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
C6 P1 C7 104.07(7) . . ?
C6 P1 C13 103.05(7) . . ?
C7 P1 C13 103.02(7) . . ?
C1 Zn1 C1 180.0 . 3_655 ?
C2 C1 C6 117.87(15) . . ?
C2 C1 Zn1 125.55(12) . . ?
C6 C1 Zn1 116.55(11) . . ?
C3 C2 C1 121.36(15) . . ?
C3 C2 H1 119.3 . . ?
C1 C2 H1 119.3 . . ?
C2 C3 C4 120.05(15) . . ?
C2 C3 H2 120.0 . . ?
C4 C3 H2 120.0 . . ?
C3 C4 C5 120.04(16) . . ?
C3 C4 H3 120.0 . . ?
C5 C4 H3 120.0 . . ?
C4 C5 C6 120.21(15) . . ?
C4 C5 H4 119.9 . . ?
C6 C5 H4 119.9 . . ?
C5 C6 C1 120.45(14) . . ?
C5 C6 P1 125.47(12) . . ?
C1 C6 P1 114.08(11) . . ?
C8 C7 C12 110.09(13) . . ?
C8 C7 P1 109.89(11) . . ?
C12 C7 P1 112.03(11) . . ?
C8 C7 H5 108.2 . . ?
C12 C7 H5 108.2 . . ?
P1 C7 H5 108.2 . . ?
C9 C8 C7 112.11(15) . . ?
C9 C8 H6 109.2 . . ?
C7 C8 H6 109.2 . . ?
C9 C8 H7 109.2 . . ?
C7 C8 H7 109.2 . . ?
H6 C8 H7 107.9 . . ?
C10 C9 C8 111.53(16) . . ?
C10 C9 H8 109.3 . . ?
C8 C9 H8 109.3 . . ?
C10 C9 H9 109.3 . . ?
C8 C9 H9 109.3 . . ?
H8 C9 H9 108.0 . . ?
C9 C10 C11 111.08(15) . . ?
C9 C10 H10 109.4 . . ?
C11 C10 H10 109.4 . . ?
C9 C10 H11 109.4 . . ?
C11 C10 H11 109.4 . . ?
H10 C10 H11 108.0 . . ?
C10 C11 C12 111.68(16) . . ?
C10 C11 H12 109.3 . . ?
C12 C11 H12 109.3 . . ?
C10 C11 H13 109.3 . . ?
C12 C11 H13 109.3 . . ?
H12 C11 H13 107.9 . . ?
C7 C12 C11 110.94(14) . . ?
C7 C12 H14 109.5 . . ?
C11 C12 H14 109.5 . . ?
C7 C12 H15 109.5 . . ?
C11 C12 H15 109.5 . . ?
H14 C12 H15 108.0 . . ?
C14 C13 C18 109.78(14) . . ?
C14 C13 P1 115.91(11) . . ?
C18 C13 P1 110.33(12) . . ?
C14 C13 H16 106.8 . . ?
C18 C13 H16 106.8 . . ?
P1 C13 H16 106.8 . . ?
C15 C14 C13 111.99(14) . . ?
C15 C14 H17 109.2 . . ?
C13 C14 H17 109.2 . . ?
C15 C14 H18 109.2 . . ?
C13 C14 H18 109.2 . . ?
H17 C14 H18 107.9 . . ?
C16 C15 C14 111.00(15) . . ?
C16 C15 H19 109.4 . . ?
C14 C15 H19 109.4 . . ?
C16 C15 H20 109.4 . . ?
C14 C15 H20 109.4 . . ?
H19 C15 H20 108.0 . . ?
C17 C16 C15 111.14(17) . . ?
C17 C16 H21 109.4 . . ?
C15 C16 H21 109.4 . . ?
C17 C16 H22 109.4 . . ?
C15 C16 H22 109.4 . . ?
H21 C16 H22 108.0 . . ?
C16 C17 C18 111.45(15) . . ?
C16 C17 H23 109.3 . . ?
C18 C17 H23 109.3 . . ?
C16 C17 H24 109.3 . . ?
C18 C17 H24 109.3 . . ?
H23 C17 H24 108.0 . . ?
C17 C18 C13 111.97(15) . . ?
C17 C18 H25 109.2 . . ?
C13 C18 H25 109.2 . . ?
C17 C18 H26 109.2 . . ?
C13 C18 H26 109.2 . . ?
H25 C18 H26 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.1(2) . . . . ?
Zn1 C1 C2 C3 -176.82(13) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C1 0.2(2) . . . . ?
C4 C5 C6 P1 -179.22(13) . . . . ?
C2 C1 C6 C5 -1.2(2) . . . . ?
Zn1 C1 C6 C5 176.96(12) . . . . ?
C2 C1 C6 P1 178.33(11) . . . . ?
Zn1 C1 C6 P1 -3.53(15) . . . . ?
C7 P1 C6 C5 -32.89(16) . . . . ?
C13 P1 C6 C5 74.36(15) . . . . ?
C7 P1 C6 C1 147.63(11) . . . . ?
C13 P1 C6 C1 -105.13(12) . . . . ?
C6 P1 C7 C8 -71.26(13) . . . . ?
C13 P1 C7 C8 -178.54(12) . . . . ?
C6 P1 C7 C12 166.02(11) . . . . ?
C13 P1 C7 C12 58.75(13) . . . . ?
C12 C7 C8 C9 -55.5(2) . . . . ?
P1 C7 C8 C9 -179.40(13) . . . . ?
C7 C8 C9 C10 55.1(2) . . . . ?
C8 C9 C10 C11 -54.3(2) . . . . ?
C9 C10 C11 C12 55.2(2) . . . . ?
C8 C7 C12 C11 55.8(2) . . . . ?
P1 C7 C12 C11 178.36(13) . . . . ?
C10 C11 C12 C7 -56.4(2) . . . . ?
C6 P1 C13 C14 -57.31(13) . . . . ?
C7 P1 C13 C14 50.73(13) . . . . ?
C6 P1 C13 C18 68.22(12) . . . . ?
C7 P1 C13 C18 176.26(11) . . . . ?
C18 C13 C14 C15 55.20(18) . . . . ?
P1 C13 C14 C15 -178.99(11) . . . . ?
C13 C14 C15 C16 -56.4(2) . . . . ?
C14 C15 C16 C17 55.8(2) . . . . ?
C15 C16 C17 C18 -55.4(2) . . . . ?
C16 C17 C18 C13 55.3(2) . . . . ?
C14 C13 C18 C17 -54.47(19) . . . . ?
P1 C13 C18 C17 176.60(13) . . . . ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.063


