# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1836103'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H34 N2 O2 P2, C H2 Cl2'
_chemical_formula_sum            'C41 H36 Cl2 N2 O2 P2'
_chemical_formula_weight         721.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   8.4060(6)
_cell_length_b                   8.7518(6)
_cell_length_c                   12.1247(6)
_cell_angle_alpha                90.525(5)
_cell_angle_beta                 94.994(5)
_cell_angle_gamma                99.311(6)
_cell_volume                     876.65(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3221
_cell_measurement_theta_min      3.67
_cell_measurement_theta_max      62.6

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.841
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.1399
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            5587
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.660
_diffrn_reflns_theta_max         62.578
_diffrn_reflns_theta_full        62.600
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2781
_reflns_number_gt                2593
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR-2011 (Burla et al., 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_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)+(0.0617P)²+0.3499P] 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     SHELXL
_refine_ls_extinction_coef       0.0044(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2781
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
C1 C 0.0580(2) 0.4605(2) 0.53494(14) 0.0181(4) Uani 1 1 d . . . . .
C2 C 0.1371(2) 0.3448(2) 0.47772(16) 0.0276(4) Uani 1 1 d . . . . .
H2A H 0.2275 0.3188 0.5266 0.041 Uiso 1 1 calc R U . . .
H2B H 0.1777 0.3887 0.4095 0.041 Uiso 1 1 calc R U . . .
H2C H 0.0580 0.2509 0.4595 0.041 Uiso 1 1 calc R U . . .
C3 C 0.1903(2) 0.4381(2) 0.71160(14) 0.0188(4) Uani 1 1 d . . . . .
C4 C 0.1628(2) 0.2807(2) 0.73522(15) 0.0241(4) Uani 1 1 d . . . . .
H4 H 0.0734 0.2146 0.6976 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2647(3) 0.2200(2) 0.81291(16) 0.0274(4) Uani 1 1 d . . . . .
H5 H 0.2452 0.1126 0.8281 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3951(2) 0.3158(2) 0.86850(15) 0.0263(4) Uani 1 1 d . . . . .
H6 H 0.4657 0.2740 0.9211 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4219(2) 0.4722(2) 0.84714(14) 0.0221(4) Uani 1 1 d . . . . .
H7 H 0.5106 0.5374 0.8862 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3213(2) 0.5363(2) 0.76935(13) 0.0175(4) Uani 1 1 d . . . . .
C9 C 0.5545(2) 0.8185(2) 0.80369(13) 0.0187(4) Uani 1 1 d . . . . .
C10 C 0.5793(2) 0.9428(2) 0.87865(14) 0.0226(4) Uani 1 1 d . . . . .
H10 H 0.4892 0.9806 0.9046 0.027 Uiso 1 1 calc R U . . .
C11 C 0.7360(3) 1.0121(2) 0.91587(16) 0.0320(5) Uani 1 1 d . . . . .
H11 H 0.7531 1.0959 0.9682 0.038 Uiso 1 1 calc R U . . .
C12 C 0.8659(3) 0.9586(3) 0.87661(16) 0.0381(6) Uani 1 1 d . . . . .
H12 H 0.9727 1.0076 0.9006 0.046 Uiso 1 1 calc R U . . .
C13 C 0.8426(3) 0.8340(3) 0.80255(17) 0.0380(6) Uani 1 1 d . . . . .
H13 H 0.9329 0.7970 0.7763 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6865(2) 0.7635(3) 0.76698(16) 0.0287(5) Uani 1 1 d . . . . .
H14 H 0.6701 0.6769 0.7171 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3432(2) 0.7786(2) 0.60403(14) 0.0189(4) Uani 1 1 d . . . . .
C16 C 0.2708(2) 0.9009(2) 0.56403(16) 0.0275(4) Uani 1 1 d . . . . .
H16 H 0.2245 0.9627 0.6132 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2662(3) 0.9333(3) 0.45171(18) 0.0369(5) Uani 1 1 d . . . . .
H17 H 0.2162 1.0169 0.4242 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3340(3) 0.8441(3) 0.38028(16) 0.0356(5) Uani 1 1 d . . . . .
H18 H 0.3300 0.8662 0.3036 0.043 Uiso 1 1 calc R U . . .
C19 C 0.4080(3) 0.7226(3) 0.41988(16) 0.0307(5) Uani 1 1 d . . . . .
H19 H 0.4554 0.6619 0.3706 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4126(2) 0.6898(2) 0.53178(15) 0.0228(4) Uani 1 1 d . . . . .
H20 H 0.4633 0.6066 0.5591 0.027 Uiso 1 1 calc R U . . .
N1 N 0.08368(17) 0.50396(17) 0.63716(12) 0.0183(3) Uani 1 1 d . . . . .
O1 O 0.23079(15) 0.82267(15) 0.80620(10) 0.0231(3) Uani 1 1 d . . . . .
P1 P 0.34752(5) 0.74394(5) 0.75142(3) 0.01546(18) Uani 1 1 d . . . . .
C21 C 0.9948(8) 0.5924(7) 0.9768(6) 0.0637(16) Uani 0.5 1 d . . P A -1
H21A H 0.9240 0.6558 1.0111 0.076 Uiso 0.5 1 calc R U P A -1
H21B H 1.0519 0.6561 0.9208 0.076 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.8753(6) 0.4311(4) 0.9110(4) 0.0994(16) Uani 0.5 1 d . . P A -1
Cl2 Cl 1.1399(5) 0.5447(5) 1.0805(4) 0.0916(15) Uani 0.5 1 d . . P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.283(2) . ?
C1 C1 1.494(4) 2_566 ?
C1 C2 1.495(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.396(3) . ?
C3 N1 1.409(2) . ?
C3 C8 1.410(3) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(3) . ?
C7 H7 0.9500 . ?
C8 P1 1.8126(18) . ?
C9 C14 1.385(3) . ?
C9 C10 1.388(3) . ?
C9 P1 1.8130(17) . ?
C10 C11 1.393(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 C20 1.391(3) . ?
C15 P1 1.8136(17) . ?
C16 C17 1.392(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
O1 P1 1.4841(13) . ?
C21 Cl1 1.738(8) . ?
C21 Cl2 1.775(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 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
N1 C1 C1 116.2(2) . 2_566 ?
N1 C1 C2 126.92(17) . . ?
C1 C1 C2 116.85(18) 2_566 . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 121.66(16) . . ?
C4 C3 C8 119.39(16) . . ?
N1 C3 C8 118.80(16) . . ?
C5 C4 C3 120.68(17) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.03(18) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 119.80(17) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 121.30(17) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C3 118.78(16) . . ?
C7 C8 P1 120.57(13) . . ?
C3 C8 P1 120.44(14) . . ?
C14 C9 C10 119.51(17) . . ?
C14 C9 P1 122.92(14) . . ?
C10 C9 P1 117.45(14) . . ?
C9 C10 C11 120.11(19) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.70(19) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.69(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 119.5(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 120.42(19) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C20 119.73(17) . . ?
C16 C15 P1 117.81(14) . . ?
C20 C15 P1 122.45(14) . . ?
C15 C16 C17 119.95(19) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.28(18) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 120.16(19) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C1 N1 C3 121.61(15) . . ?
O1 P1 C8 114.47(8) . . ?
O1 P1 C9 111.38(8) . . ?
C8 P1 C9 106.07(8) . . ?
O1 P1 C15 112.52(8) . . ?
C8 P1 C15 107.63(8) . . ?
C9 P1 C15 104.04(8) . . ?
Cl1 C21 Cl2 113.3(4) . . ?
Cl1 C21 H21A 108.9 . . ?
Cl2 C21 H21A 108.9 . . ?
Cl1 C21 H21B 108.9 . . ?
Cl2 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?

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
N1 C3 C4 C5 -176.68(17) . . . . ?
C8 C3 C4 C5 -1.3(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C6 C7 C8 -0.8(3) . . . . ?
C6 C7 C8 C3 -0.2(3) . . . . ?
C6 C7 C8 P1 174.45(14) . . . . ?
C4 C3 C8 C7 1.3(3) . . . . ?
N1 C3 C8 C7 176.77(15) . . . . ?
C4 C3 C8 P1 -173.41(13) . . . . ?
N1 C3 C8 P1 2.1(2) . . . . ?
C14 C9 C10 C11 0.5(3) . . . . ?
P1 C9 C10 C11 -175.56(14) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C10 C11 C12 C13 -1.6(3) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C10 C9 C14 C13 -1.6(3) . . . . ?
P1 C9 C14 C13 174.25(17) . . . . ?
C12 C13 C14 C9 1.0(3) . . . . ?
C20 C15 C16 C17 0.8(3) . . . . ?
P1 C15 C16 C17 179.26(16) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C19 C20 C15 0.0(3) . . . . ?
C16 C15 C20 C19 -0.7(3) . . . . ?
P1 C15 C20 C19 -179.08(14) . . . . ?
C1 C1 N1 C3 179.89(18) 2_566 . . . ?
C2 C1 N1 C3 -3.0(3) . . . . ?
C4 C3 N1 C1 -61.7(2) . . . . ?
C8 C3 N1 C1 122.90(18) . . . . ?
C7 C8 P1 O1 -100.96(15) . . . . ?
C3 C8 P1 O1 73.64(15) . . . . ?
C7 C8 P1 C9 22.26(17) . . . . ?
C3 C8 P1 C9 -163.13(14) . . . . ?
C7 C8 P1 C15 133.15(14) . . . . ?
C3 C8 P1 C15 -52.25(16) . . . . ?
C14 C9 P1 O1 179.34(15) . . . . ?
C10 C9 P1 O1 -4.77(16) . . . . ?
C14 C9 P1 C8 54.19(17) . . . . ?
C10 C9 P1 C8 -129.92(14) . . . . ?
C14 C9 P1 C15 -59.19(18) . . . . ?
C10 C9 P1 C15 116.69(14) . . . . ?
C16 C15 P1 O1 16.87(17) . . . . ?
C20 C15 P1 O1 -164.71(14) . . . . ?
C16 C15 P1 C8 143.91(15) . . . . ?
C20 C15 P1 C8 -37.67(17) . . . . ?
C16 C15 P1 C9 -103.83(16) . . . . ?
C20 C15 P1 C9 74.60(16) . . . . ?

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.054

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1836106'
_audit_update_record             
;
2018-06-20 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H34 Cl2 N2 O2 P2 Pd'
_chemical_formula_weight         910.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.6313(1)
_cell_length_b                   22.6428(3)
_cell_length_c                   22.7667(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.453(1)
_cell_angle_gamma                90
_cell_volume                     4429.32(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9671
_cell_measurement_theta_min      3.8980
_cell_measurement_theta_max      62.6330

_exptl_crystal_description       'transparent block'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    5.485
_shelx_estimated_absorpt_T_min   0.349
_shelx_estimated_absorpt_T_max   0.607
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_reflns_number            22429
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.901
_diffrn_reflns_theta_max         62.742
_diffrn_reflns_theta_full        62.742
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7073
_reflns_number_gt                6389
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR92 (Giacovazzo et al., 1994)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0244P)²+2.2346P] 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_number_reflns         7073
_refine_ls_number_parameters     517
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
C1 C 0.9097(3) 0.19582(10) 0.31200(10) 0.0197(5) Uani 1 1 d . . . . .
C2 C 0.9181(3) 0.25220(11) 0.34329(10) 0.0221(5) Uani 1 1 d . . . . .
C3 C 0.8714(3) 0.27267(11) 0.39571(11) 0.0281(5) Uani 1 1 d . . . . .
H3 H 0.822628 0.247039 0.421402 0.034 Uiso 1 1 calc R U . . .
C4 C 0.8975(3) 0.33257(12) 0.41039(12) 0.0347(6) Uani 1 1 d . . . . .
H4 H 0.863830 0.347174 0.446173 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9704(3) 0.37077(12) 0.37447(12) 0.0333(6) Uani 1 1 d . . . . .
H5 H 0.988055 0.410595 0.386428 0.040 Uiso 1 1 calc R U . . .
C6 C 1.0929(3) 0.38476(11) 0.27838(12) 0.0304(6) Uani 1 1 d . . . . .
H6 H 1.117075 0.425111 0.286177 0.036 Uiso 1 1 calc R U . . .
C7 C 1.1302(3) 0.35949(11) 0.22663(11) 0.0284(5) Uani 1 1 d . . . . .
H7 H 1.181403 0.383005 0.199833 0.034 Uiso 1 1 calc R U . . .
C8 C 1.0958(3) 0.30039(11) 0.21164(11) 0.0253(5) Uani 1 1 d . . . . .
H8 H 1.121274 0.284346 0.175228 0.030 Uiso 1 1 calc R U . . .
C9 C 1.0239(3) 0.26638(10) 0.25141(10) 0.0213(5) Uani 1 1 d . . . . .
C10 C 0.9687(3) 0.20547(10) 0.25326(9) 0.0185(5) Uani 1 1 d . . . . .
C11 C 0.9892(3) 0.29174(10) 0.30554(10) 0.0215(5) Uani 1 1 d . . . . .
C12 C 1.0191(3) 0.35128(11) 0.32009(11) 0.0264(5) Uani 1 1 d . . . . .
C13 C 0.8180(3) 0.13057(10) 0.38077(10) 0.0186(5) Uani 1 1 d . . . . .
C14 C 0.6608(3) 0.12838(11) 0.38746(11) 0.0260(5) Uani 1 1 d . . . . .
H14 H 0.586892 0.133567 0.354190 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6110(3) 0.11864(12) 0.44255(11) 0.0281(5) Uani 1 1 d . . . . .
H15 H 0.502693 0.117453 0.446997 0.034 Uiso 1 1 calc R U . . .
C16 C 0.7170(3) 0.11063(11) 0.49110(10) 0.0256(5) Uani 1 1 d . . . . .
H16 H 0.682389 0.104740 0.529059 0.031 Uiso 1 1 calc R U . . .
C17 C 0.8748(3) 0.11128(11) 0.48388(10) 0.0234(5) Uani 1 1 d . . . . .
H17 H 0.947733 0.105037 0.517237 0.028 Uiso 1 1 calc R U . . .
C18 C 0.9287(3) 0.12083(10) 0.42904(10) 0.0187(5) Uani 1 1 d . . . . .
C19 C 1.2297(3) 0.10827(11) 0.49358(10) 0.0212(5) Uani 1 1 d . . . . .
C20 C 1.2495(3) 0.15885(12) 0.52822(11) 0.0286(5) Uani 1 1 d . . . . .
H20 H 1.209936 0.195626 0.513363 0.034 Uiso 1 1 calc R U . . .
C21 C 1.3268(3) 0.15565(13) 0.58447(11) 0.0343(6) Uani 1 1 d . . . . .
H21 H 1.340075 0.190240 0.608031 0.041 Uiso 1 1 calc R U . . .
C22 C 1.3843(3) 0.10252(14) 0.60610(11) 0.0350(6) Uani 1 1 d . . . . .
H22 H 1.438002 0.100640 0.644455 0.042 Uiso 1 1 calc R U . . .
C23 C 1.3645(3) 0.05203(13) 0.57258(12) 0.0339(6) Uani 1 1 d . . . . .
H23 H 1.403374 0.015353 0.587960 0.041 Uiso 1 1 calc R U . . .
C24 C 1.2873(3) 0.05484(12) 0.51593(11) 0.0277(5) Uani 1 1 d . . . . .
H24 H 1.274130 0.020068 0.492642 0.033 Uiso 1 1 calc R U . . .
C25 C 1.1610(3) 0.04947(11) 0.38103(10) 0.0223(5) Uani 1 1 d . . . . .
C26 C 1.2658(3) 0.04860(13) 0.33849(13) 0.0356(6) Uani 1 1 d . . . . .
H26 H 1.317702 0.083880 0.329108 0.043 Uiso 1 1 calc R U . . .
C27 C 1.2952(4) -0.00350(16) 0.30961(16) 0.0505(8) Uani 1 1 d . . . . .
H27 H 1.366852 -0.003944 0.280425 0.061 Uiso 1 1 calc R U . . .
C28 C 1.2200(3) -0.05476(14) 0.32338(14) 0.0422(7) Uani 1 1 d . . . . .
H28 H 1.240500 -0.090519 0.303708 0.051 Uiso 1 1 calc R U . . .
C29 C 1.1160(3) -0.05438(12) 0.36525(12) 0.0338(6) Uani 1 1 d . . . . .
H29 H 1.065434 -0.089882 0.374809 0.041 Uiso 1 1 calc R U . . .
C30 C 1.0847(3) -0.00226(12) 0.39364(11) 0.0304(6) Uani 1 1 d . . . . .
H30 H 1.010538 -0.001918 0.421914 0.036 Uiso 1 1 calc R U . . .
C31 C 1.0126(3) 0.16773(10) 0.15963(10) 0.0197(5) Uani 1 1 d . . . . .
C32 C 1.1512(3) 0.14001(11) 0.15000(11) 0.0269(5) Uani 1 1 d . . . . .
H32 H 1.202822 0.115886 0.179902 0.032 Uiso 1 1 calc R U . . .
C33 C 1.2142(3) 0.14746(13) 0.09701(12) 0.0314(6) Uani 1 1 d . . . . .
H33 H 1.310558 0.129264 0.090881 0.038 Uiso 1 1 calc R U . . .
C34 C 1.1375(3) 0.18134(12) 0.05281(11) 0.0316(6) Uani 1 1 d . . . . .
H34 H 1.181755 0.187109 0.016595 0.038 Uiso 1 1 calc R U . . .
C35 C 0.9963(3) 0.20670(11) 0.06173(11) 0.0274(5) Uani 1 1 d . . . . .
H35 H 0.943042 0.229173 0.030874 0.033 Uiso 1 1 calc R U . . .
C36 C 0.9292(3) 0.20016(10) 0.11526(10) 0.0224(5) Uani 1 1 d . . . . .
C37 C 0.6343(3) 0.20515(11) 0.04998(10) 0.0253(5) Uani 1 1 d . . . . .
C38 C 0.6314(3) 0.14460(12) 0.03897(11) 0.0316(6) Uani 1 1 d . . . . .
H38 H 0.690070 0.118298 0.064882 0.038 Uiso 1 1 calc R U . . .
C39 C 0.5416(4) 0.12308(14) -0.01040(13) 0.0406(7) Uani 1 1 d . . . . .
H39 H 0.538179 0.081846 -0.018124 0.049 Uiso 1 1 calc R U . . .
C40 C 0.4569(3) 0.16166(16) -0.04835(12) 0.0418(7) Uani 1 1 d . . . . .
H40 H 0.395249 0.146583 -0.081785 0.050 Uiso 1 1 calc R U . . .
C41 C 0.4614(3) 0.22134(14) -0.03810(12) 0.0374(7) Uani 1 1 d . . . . .
H41 H 0.404201 0.247526 -0.064591 0.045 Uiso 1 1 calc R U . . .
C42 C 0.5500(3) 0.24331(12) 0.01117(11) 0.0302(6) Uani 1 1 d . . . . .
H42 H 0.553053 0.284632 0.018423 0.036 Uiso 1 1 calc R U . . .
C43 C 0.6348(3) 0.21801(11) 0.17592(10) 0.0244(5) Uani 1 1 d . . . . .
C44 C 0.5909(3) 0.26441(12) 0.21112(12) 0.0339(6) Uani 1 1 d . . . . .
H44 H 0.626563 0.303378 0.204768 0.041 Uiso 1 1 calc R U . . .
C45 C 0.4947(3) 0.25336(14) 0.25554(12) 0.0395(7) Uani 1 1 d . . . . .
H45 H 0.463547 0.285033 0.279142 0.047 Uiso 1 1 calc R U . . .
C46 C 0.4440(3) 0.19678(14) 0.26560(12) 0.0359(6) Uani 1 1 d . . . . .
H46 H 0.376932 0.189672 0.295600 0.043 Uiso 1 1 calc R U . . .
C47 C 0.4912(3) 0.15029(13) 0.23180(11) 0.0310(6) Uani 1 1 d . . . . .
H47 H 0.459681 0.111073 0.239534 0.037 Uiso 1 1 calc R U . . .
C48 C 0.5847(3) 0.16130(12) 0.18663(11) 0.0269(5) Uani 1 1 d . . . . .
H48 H 0.614527 0.129578 0.162828 0.032 Uiso 1 1 calc R U . . .
N1 N 0.8667(2) 0.14292(8) 0.32374(8) 0.0194(4) Uani 1 1 d . . . . .
N2 N 0.9610(2) 0.16138(8) 0.21734(8) 0.0192(4) Uani 1 1 d . . . . .
O1 O 1.19702(19) 0.16970(8) 0.38931(7) 0.0259(4) Uani 1 1 d . . . . .
O2 O 0.7601(2) 0.30293(8) 0.10920(8) 0.0319(4) Uani 1 1 d . . . . .
P1 P 1.13565(6) 0.11762(3) 0.41947(2) 0.01908(12) Uani 1 1 d . . . . .
P2 P 0.74258(7) 0.23795(3) 0.11418(3) 0.02300(13) Uani 1 1 d . . . . .
Cl1 Cl 0.74085(7) 0.01374(2) 0.29548(2) 0.02763(13) Uani 1 1 d . . . . .
Cl2 Cl 0.86765(8) 0.03704(3) 0.16564(2) 0.03120(14) Uani 1 1 d . . . . .
Pd1 Pd 0.86498(2) 0.08811(2) 0.25184(2) 0.01886(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.290(3) . ?
C1 C2 1.460(3) . ?
C1 C10 1.492(3) . ?
C2 C3 1.376(4) . ?
C2 C11 1.420(3) . ?
C3 C4 1.410(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 C12 1.415(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(4) . ?
C6 C12 1.413(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(3) . ?
C8 H8 0.9500 . ?
C9 C11 1.417(3) . ?
C9 C10 1.461(3) . ?
C10 N2 1.288(3) . ?
C11 C12 1.406(4) . ?
C13 C14 1.380(4) . ?
C13 C18 1.404(3) . ?
C13 N1 1.430(3) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 P1 1.821(2) . ?
C19 C24 1.386(4) . ?
C19 C20 1.392(4) . ?
C19 P1 1.814(2) . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.387(4) . ?
C25 C30 1.387(4) . ?
C25 P1 1.798(2) . ?
C26 C27 1.386(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.370(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.387(4) . ?
C31 C36 1.393(3) . ?
C31 N2 1.434(3) . ?
C32 C33 1.380(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.406(4) . ?
C35 H35 0.9500 . ?
C36 P2 1.822(2) . ?
C37 C42 1.391(4) . ?
C37 C38 1.394(4) . ?
C37 P2 1.817(2) . ?
C38 C39 1.391(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.371(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.384(4) . ?
C43 C44 1.396(4) . ?
C43 P2 1.815(3) . ?
C44 C45 1.391(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.388(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
N1 Pd1 2.0531(19) . ?
N2 Pd1 2.0442(19) . ?
O1 P1 1.4873(17) . ?
O2 P2 1.4846(19) . ?
Cl1 Pd1 2.2744(6) . ?
Cl2 Pd1 2.2798(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 135.5(2) . . ?
N1 C1 C10 116.8(2) . . ?
C2 C1 C10 107.69(19) . . ?
C3 C2 C11 119.5(2) . . ?
C3 C2 C1 135.4(2) . . ?
C11 C2 C1 105.1(2) . . ?
C2 C3 C4 118.4(2) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 122.2(2) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C12 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C12 C5 H5 119.6 . . ?
C7 C6 C12 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C12 C6 H6 119.7 . . ?
C6 C7 C8 122.9(2) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C9 C8 C7 118.0(2) . . ?
C9 C8 H8 121.0 . . ?
C7 C8 H8 121.0 . . ?
C8 C9 C11 119.3(2) . . ?
C8 C9 C10 135.5(2) . . ?
C11 C9 C10 105.1(2) . . ?
N2 C10 C9 135.3(2) . . ?
N2 C10 C1 117.0(2) . . ?
C9 C10 C1 107.70(19) . . ?
C12 C11 C9 122.9(2) . . ?
C12 C11 C2 122.8(2) . . ?
C9 C11 C2 114.2(2) . . ?
C11 C12 C6 116.1(2) . . ?
C11 C12 C5 116.2(2) . . ?
C6 C12 C5 127.6(2) . . ?
C14 C13 C18 120.8(2) . . ?
C14 C13 N1 118.9(2) . . ?
C18 C13 N1 120.3(2) . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.2(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 121.6(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 117.8(2) . . ?
C17 C18 P1 121.16(17) . . ?
C13 C18 P1 121.03(17) . . ?
C24 C19 C20 119.3(2) . . ?
C24 C19 P1 123.80(19) . . ?
C20 C19 P1 116.81(19) . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 120.1(2) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C30 119.1(2) . . ?
C26 C25 P1 118.0(2) . . ?
C30 C25 P1 122.81(19) . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C32 C31 C36 121.2(2) . . ?
C32 C31 N2 116.6(2) . . ?
C36 C31 N2 122.2(2) . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.5(2) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 121.8(2) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C31 C36 C35 117.2(2) . . ?
C31 C36 P2 130.75(19) . . ?
C35 C36 P2 112.07(18) . . ?
C42 C37 C38 119.8(2) . . ?
C42 C37 P2 117.1(2) . . ?
C38 C37 P2 123.09(19) . . ?
C39 C38 C37 119.3(3) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 119.7(3) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C37 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
C48 C43 C44 119.4(2) . . ?
C48 C43 P2 124.0(2) . . ?
C44 C43 P2 116.4(2) . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 119.9(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C48 119.8(3) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C43 C48 C47 120.7(2) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C1 N1 C13 119.03(19) . . ?
C1 N1 Pd1 112.12(15) . . ?
C13 N1 Pd1 128.71(15) . . ?
C10 N2 C31 120.12(19) . . ?
C10 N2 Pd1 112.56(15) . . ?
C31 N2 Pd1 127.29(15) . . ?
O1 P1 C25 113.00(11) . . ?
O1 P1 C19 111.98(10) . . ?
C25 P1 C19 106.76(11) . . ?
O1 P1 C18 114.83(10) . . ?
C25 P1 C18 104.99(11) . . ?
C19 P1 C18 104.52(10) . . ?
O2 P2 C43 111.67(11) . . ?
O2 P2 C37 113.07(11) . . ?
C43 P2 C37 105.03(11) . . ?
O2 P2 C36 111.73(11) . . ?
C43 P2 C36 112.96(11) . . ?
C37 P2 C36 101.84(11) . . ?
N2 Pd1 N1 80.99(7) . . ?
N2 Pd1 Cl1 173.51(6) . . ?
N1 Pd1 Cl1 93.86(6) . . ?
N2 Pd1 Cl2 92.48(6) . . ?
N1 Pd1 Cl2 173.22(5) . . ?
Cl1 Pd1 Cl2 92.53(2) . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1836110'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-06-21 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            'C40 H34 Cl2 N2 O2 P2 Pd'
_chemical_formula_weight         813.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_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                   8.7816(1)
_cell_length_b                   14.4121(2)
_cell_length_c                   28.8598(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.217(1)
_cell_angle_gamma                90
_cell_volume                     3649.80(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6603
_cell_measurement_theta_min      4.3310
_cell_measurement_theta_max      62.5450

_exptl_crystal_description       'transparent plate'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    6.577
_shelx_estimated_absorpt_T_min   0.202
_shelx_estimated_absorpt_T_max   0.710
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_reflns_number            14089
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.428
_diffrn_reflns_theta_max         62.658
_diffrn_reflns_theta_full        62.658
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5819
_reflns_number_gt                5281
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR92 (Giacovazzo et al., 1994)'
_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)+(0.0277P)²+0.8099P] 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_number_reflns         5819
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_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
C1 C 0.1943(2) 0.90831(15) 0.84086(8) 0.0197(4) Uani 1 1 d . . . . .
C2 C 0.0624(3) 0.90405(19) 0.80665(8) 0.0278(5) Uani 1 1 d . . . . .
H2A H 0.0898 0.9346 0.7778 0.042 Uiso 1 1 calc R U . . .
H2B H -0.0254 0.9357 0.8194 0.042 Uiso 1 1 calc R U . . .
H2C H 0.0362 0.8391 0.8003 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3661(2) 0.96176(16) 0.78535(7) 0.0193(4) Uani 1 1 d . . . . .
C4 C 0.4225(2) 0.89128(17) 0.75793(8) 0.0230(5) Uani 1 1 d . . . . .
H4 H 0.4376 0.8308 0.7704 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4569(3) 0.90971(18) 0.71223(8) 0.0267(5) Uani 1 1 d . . . . .
H5 H 0.4936 0.8614 0.6932 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4377(3) 0.99792(19) 0.69438(8) 0.0281(5) Uani 1 1 d . . . . .
H6 H 0.4621 1.0106 0.6632 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3828(3) 1.06798(18) 0.72198(8) 0.0262(5) Uani 1 1 d . . . . .
H7 H 0.3693 1.1284 0.7093 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3466(2) 1.05169(16) 0.76816(8) 0.0212(4) Uani 1 1 d . . . . .
C9 C 0.4281(3) 1.23442(17) 0.80120(8) 0.0253(5) Uani 1 1 d . . . . .
C10 C 0.5755(3) 1.2152(2) 0.78781(10) 0.0382(6) Uani 1 1 d . . . . .
H10 H 0.5997 1.1555 0.7763 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6866(3) 1.2832(2) 0.79137(12) 0.0505(8) Uani 1 1 d . . . . .
H11 H 0.7872 1.2699 0.7823 0.061 Uiso 1 1 calc R U . . .
C12 C 0.6525(4) 1.3704(2) 0.80795(12) 0.0469(7) Uani 1 1 d . . . . .
H12 H 0.7288 1.4172 0.8095 0.056 Uiso 1 1 calc R U . . .
C13 C 0.5085(3) 1.3895(2) 0.82216(10) 0.0374(6) Uani 1 1 d . . . . .
H13 H 0.4858 1.4490 0.8342 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3957(3) 1.32200(18) 0.81902(8) 0.0300(5) Uani 1 1 d . . . . .
H14 H 0.2963 1.3354 0.8290 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2224(3) 1.13038(16) 0.85508(8) 0.0221(5) Uani 1 1 d . . . . .
C16 C 0.0699(3) 1.11436(18) 0.86432(8) 0.0270(5) Uani 1 1 d . . . . .
H16 H -0.0056 1.1162 0.8398 0.032 Uiso 1 1 calc R U . . .
C17 C 0.0286(3) 1.09580(19) 0.90929(9) 0.0319(6) Uani 1 1 d . . . . .
H17 H -0.0750 1.0837 0.9156 0.038 Uiso 1 1 calc R U . . .
C18 C 0.1386(3) 1.09498(18) 0.94512(9) 0.0304(5) Uani 1 1 d . . . . .
H18 H 0.1102 1.0826 0.9759 0.037 Uiso 1 1 calc R U . . .
C19 C 0.2898(3) 1.11216(18) 0.93609(8) 0.0283(5) Uani 1 1 d . . . . .
H19 H 0.3646 1.1121 0.9608 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3321(3) 1.12931(17) 0.89133(8) 0.0245(5) Uani 1 1 d . . . . .
H20 H 0.4361 1.1404 0.8852 0.029 Uiso 1 1 calc R U . . .
C21 C 0.1757(2) 0.87420(15) 0.88918(8) 0.0197(4) Uani 1 1 d . . . . .
C22 C 0.0214(3) 0.85472(18) 0.90591(8) 0.0263(5) Uani 1 1 d . . . . .
H22A H 0.0292 0.8372 0.9387 0.039 Uiso 1 1 calc R U . . .
H22B H -0.0248 0.8038 0.8878 0.039 Uiso 1 1 calc R U . . .
H22C H -0.0421 0.9104 0.9022 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3027(2) 0.82073(17) 0.95781(7) 0.0198(5) Uani 1 1 d . . . . .
C24 C 0.3156(2) 0.87674(18) 0.99679(8) 0.0249(5) Uani 1 1 d . . . . .
H24 H 0.3240 0.9421 0.9936 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3162(2) 0.8368(2) 1.04062(8) 0.0276(5) Uani 1 1 d . . . . .
H25 H 0.3236 0.8749 1.0675 0.033 Uiso 1 1 calc R U . . .
C26 C 0.3059(3) 0.7415(2) 1.04505(8) 0.0300(6) Uani 1 1 d . . . . .
H26 H 0.3051 0.7141 1.0750 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2966(3) 0.68543(19) 1.00576(8) 0.0263(5) Uani 1 1 d . . . . .
H27 H 0.2914 0.6200 1.0092 0.032 Uiso 1 1 calc R U . . .
C28 C 0.2948(2) 0.72411(17) 0.96139(7) 0.0213(5) Uani 1 1 d . . . . .
C29 C 0.2522(3) 0.53443(17) 0.92991(8) 0.0244(5) Uani 1 1 d . . . . .
C30 C 0.1015(3) 0.5110(2) 0.93711(14) 0.0527(9) Uani 1 1 d . . . . .
H30 H 0.0241 0.5568 0.9335 0.063 Uiso 1 1 calc R U . . .
C31 C 0.0635(4) 0.4219(2) 0.94948(16) 0.0630(10) Uani 1 1 d . . . . .
H31 H -0.0400 0.4067 0.9542 0.076 Uiso 1 1 calc R U . . .
C32 C 0.1730(4) 0.3549(2) 0.95501(11) 0.0468(7) Uani 1 1 d . . . . .
H32 H 0.1463 0.2938 0.9640 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3219(4) 0.3770(2) 0.94747(12) 0.0464(7) Uani 1 1 d . . . . .
H33 H 0.3986 0.3308 0.9509 0.056 Uiso 1 1 calc R U . . .
C34 C 0.3612(3) 0.4665(2) 0.93490(10) 0.0370(6) Uani 1 1 d . . . . .
H34 H 0.4647 0.4809 0.9297 0.044 Uiso 1 1 calc R U . . .
C35 C 0.4740(3) 0.65501(17) 0.88727(8) 0.0228(5) Uani 1 1 d . . . . .
C36 C 0.6036(3) 0.65713(19) 0.91656(9) 0.0317(6) Uani 1 1 d . . . . .
H36 H 0.5941 0.6569 0.9492 0.038 Uiso 1 1 calc R U . . .
C37 C 0.7463(3) 0.6596(2) 0.89789(11) 0.0402(6) Uani 1 1 d . . . . .
H37 H 0.8348 0.6610 0.9178 0.048 Uiso 1 1 calc R U . . .
C38 C 0.7607(3) 0.6600(2) 0.85021(12) 0.0445(7) Uani 1 1 d . . . . .
H38 H 0.8590 0.6614 0.8376 0.053 Uiso 1 1 calc R U . . .
C39 C 0.6329(4) 0.6583(2) 0.82126(10) 0.0426(7) Uani 1 1 d . . . . .
H39 H 0.6431 0.6586 0.7886 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4882(3) 0.65629(19) 0.83943(9) 0.0305(5) Uani 1 1 d . . . . .
H40 H 0.4000 0.6558 0.8193 0.037 Uiso 1 1 calc R U . . .
N1 N 0.3298(2) 0.93480(13) 0.83174(6) 0.0193(4) Uani 1 1 d . . . . .
N2 N 0.3029(2) 0.86389(13) 0.91268(6) 0.0191(4) Uani 1 1 d . . . . .
O1 O 0.13639(19) 1.18957(12) 0.76868(6) 0.0286(4) Uani 1 1 d . . . . .
O2 O 0.16496(18) 0.67920(12) 0.87478(5) 0.0252(3) Uani 1 1 d . . . . .
P1 P 0.27050(6) 1.15347(4) 0.79612(2) 0.02154(12) Uani 1 1 d . . . . .
P2 P 0.28543(6) 0.65127(4) 0.90955(2) 0.01995(12) Uani 1 1 d . . . . .
Cl1 Cl 0.67784(6) 0.99483(4) 0.84588(2) 0.03013(13) Uani 1 1 d . . . . .
Cl2 Cl 0.65242(6) 0.89595(4) 0.94566(2) 0.02646(13) Uani 1 1 d . . . . .
Pd1 Pd 0.48956(2) 0.91967(2) 0.88354(2) 0.01721(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.286(3) . ?
C1 C21 1.493(3) . ?
C1 C2 1.494(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.391(3) . ?
C3 C8 1.396(3) . ?
C3 N1 1.441(3) . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(3) . ?
C7 H7 0.9500 . ?
C8 P1 1.814(2) . ?
C9 C10 1.393(4) . ?
C9 C14 1.396(4) . ?
C9 P1 1.812(2) . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 C20 1.395(3) . ?
C15 P1 1.800(2) . ?
C16 C17 1.387(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N2 1.293(3) . ?
C21 C22 1.483(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.386(3) . ?
C23 C28 1.398(4) . ?
C23 N2 1.443(3) . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(3) . ?
C27 H27 0.9500 . ?
C28 P2 1.827(2) . ?
C29 C34 1.374(4) . ?
C29 C30 1.389(4) . ?
C29 P2 1.811(2) . ?
C30 C31 1.378(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.367(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.371(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.391(4) . ?
C35 C40 1.391(3) . ?
C35 P2 1.800(2) . ?
C36 C37 1.383(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.374(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
N1 Pd1 2.0219(18) . ?
N2 Pd1 2.0365(18) . ?
O1 P1 1.4876(17) . ?
O2 P2 1.4851(17) . ?
Cl1 Pd1 2.2863(5) . ?
Cl2 Pd1 2.2755(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C21 115.10(19) . . ?
N1 C1 C2 125.2(2) . . ?
C21 C1 C2 119.6(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 121.2(2) . . ?
C4 C3 N1 115.3(2) . . ?
C8 C3 N1 123.5(2) . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 121.5(2) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 117.7(2) . . ?
C3 C8 P1 129.41(17) . . ?
C7 C8 P1 112.86(18) . . ?
C10 C9 C14 119.1(2) . . ?
C10 C9 P1 124.4(2) . . ?
C14 C9 P1 116.49(19) . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C16 C15 C20 119.7(2) . . ?
C16 C15 P1 118.27(17) . . ?
C20 C15 P1 122.02(18) . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
N2 C21 C22 126.1(2) . . ?
N2 C21 C1 113.85(19) . . ?
C22 C21 C1 120.05(19) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 121.5(2) . . ?
C24 C23 N2 118.6(2) . . ?
C28 C23 N2 119.83(19) . . ?
C23 C24 C25 119.7(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 120.9(2) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C23 117.8(2) . . ?
C27 C28 P2 121.35(19) . . ?
C23 C28 P2 120.84(17) . . ?
C34 C29 C30 118.4(2) . . ?
C34 C29 P2 125.23(19) . . ?
C30 C29 P2 116.2(2) . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 119.2(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 120.7(3) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C40 120.0(2) . . ?
C36 C35 P2 121.71(18) . . ?
C40 C35 P2 118.27(18) . . ?
C37 C36 C35 119.7(2) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.5(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 119.5(2) . . ?
C35 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C1 N1 C3 120.62(18) . . ?
C1 N1 Pd1 115.94(15) . . ?
C3 N1 Pd1 122.95(13) . . ?
C21 N2 C23 119.47(18) . . ?
C21 N2 Pd1 115.51(15) . . ?
C23 N2 Pd1 124.88(13) . . ?
O1 P1 C15 110.97(10) . . ?
O1 P1 C9 113.85(11) . . ?
C15 P1 C9 104.43(11) . . ?
O1 P1 C8 110.10(10) . . ?
C15 P1 C8 112.02(11) . . ?
C9 P1 C8 105.26(11) . . ?
O2 P2 C35 113.06(10) . . ?
O2 P2 C29 110.59(11) . . ?
C35 P2 C29 107.80(11) . . ?
O2 P2 C28 113.94(10) . . ?
C35 P2 C28 105.22(10) . . ?
C29 P2 C28 105.74(11) . . ?
N1 Pd1 N2 78.55(7) . . ?
N1 Pd1 Cl2 174.67(5) . . ?
N2 Pd1 Cl2 96.13(5) . . ?
N1 Pd1 Cl1 95.23(6) . . ?
N2 Pd1 Cl1 172.65(5) . . ?
Cl2 Pd1 Cl1 90.10(2) . . ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1836111'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H34 Cl2 N2 O2 P2 Zn, C3 H6 O'
_chemical_formula_sum            'C43 H40 Cl2 N2 O3 P2 Zn'
_chemical_formula_weight         830.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.2285(3)
_cell_length_b                   10.3016(3)
_cell_length_c                   21.7482(8)
_cell_angle_alpha                93.121(3)
_cell_angle_beta                 93.755(3)
_cell_angle_gamma                101.008(3)
_cell_volume                     2020.43(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7571
_cell_measurement_theta_min      4.09
_cell_measurement_theta_max      62.75

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    3.136
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            18395
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.084
_diffrn_reflns_theta_max         62.720
_diffrn_reflns_theta_full        62.800
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.924
_reflns_number_total             6001
_reflns_number_gt                5239
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SIR-2011 (Burla et al., 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_special_details          
;
 The used specimen was found to be a twin. Best refinement results
 were obtained by using only non-overlapped reflexes of the major
 domain, hence a small portion of reflexes is missing from the
 reported data set.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0935P)²+1.0757P] 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_number_reflns         6001
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
C1 C 0.1816(3) 0.6184(3) 0.80502(13) 0.0210(6) Uani 1 1 d . . . . .
C2 C 0.2601(3) 0.5619(3) 0.75467(14) 0.0214(6) Uani 1 1 d . . . . .
C3 C 0.0309(4) 0.6450(3) 0.78868(15) 0.0276(7) Uani 1 1 d . . . . .
H3A H -0.0293 0.6300 0.8241 0.041 Uiso 1 1 calc R U . . .
H3B H -0.0162 0.5852 0.7534 0.041 Uiso 1 1 calc R U . . .
H3C H 0.0391 0.7371 0.7779 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4243(4) 0.5821(4) 0.76334(17) 0.0410(9) Uani 1 1 d . . . . .
H4A H 0.4592 0.5180 0.7359 0.062 Uiso 1 1 calc R U . . .
H4B H 0.4540 0.5695 0.8063 0.062 Uiso 1 1 calc R U . . .
H4C H 0.4678 0.6723 0.7535 0.062 Uiso 1 1 calc R U . . .
C5 C 0.2027(3) 0.7188(3) 0.90490(13) 0.0204(6) Uani 1 1 d . . . . .
C6 C 0.1151(4) 0.6519(3) 0.94724(14) 0.0255(7) Uani 1 1 d . . . . .
H6 H 0.0821 0.5586 0.9415 0.031 Uiso 1 1 calc R U . . .
C7 C 0.0760(4) 0.7218(3) 0.99795(15) 0.0304(7) Uani 1 1 d . . . . .
H7 H 0.0176 0.6754 1.0272 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1209(4) 0.8577(3) 1.00644(14) 0.0272(7) Uani 1 1 d . . . . .
H8 H 0.0926 0.9046 1.0410 0.033 Uiso 1 1 calc R U . . .
C9 C 0.2075(3) 0.9254(3) 0.96425(14) 0.0238(6) Uani 1 1 d . . . . .
H9 H 0.2379 1.0190 0.9699 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2501(3) 0.8570(3) 0.91355(13) 0.0192(6) Uani 1 1 d . . . . .
C11 C 0.3868(3) 1.1170(3) 0.88062(13) 0.0223(6) Uani 1 1 d . . . . .
C12 C 0.2715(4) 1.1796(3) 0.86162(16) 0.0326(7) Uani 1 1 d . . . . .
H12 H 0.1883 1.1316 0.8365 0.039 Uiso 1 1 calc R U . . .
C13 C 0.2790(4) 1.3123(3) 0.87964(17) 0.0376(8) Uani 1 1 d . . . . .
H13 H 0.2005 1.3551 0.8672 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4016(5) 1.3823(3) 0.91594(17) 0.0378(8) Uani 1 1 d . . . . .
H14 H 0.4064 1.4730 0.9283 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5166(4) 1.3210(3) 0.93410(16) 0.0361(8) Uani 1 1 d . . . . .
H15 H 0.6004 1.3697 0.9586 0.043 Uiso 1 1 calc R U . . .
C16 C 0.5095(4) 1.1879(3) 0.91649(15) 0.0272(7) Uani 1 1 d . . . . .
H16 H 0.5884 1.1455 0.9290 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5463(3) 0.8998(3) 0.86891(14) 0.0226(6) Uani 1 1 d . . . . .
C18 C 0.6479(4) 0.9402(4) 0.82615(16) 0.0321(7) Uani 1 1 d . . . . .
H18 H 0.6217 0.9888 0.7926 0.039 Uiso 1 1 calc R U . . .
C19 C 0.7878(4) 0.9095(4) 0.83246(17) 0.0369(8) Uani 1 1 d . . . . .
H19 H 0.8574 0.9369 0.8032 0.044 Uiso 1 1 calc R U . . .
C20 C 0.8261(4) 0.8390(4) 0.88140(17) 0.0368(8) Uani 1 1 d . . . . .
H20 H 0.9221 0.8183 0.8858 0.044 Uiso 1 1 calc R U . . .
C21 C 0.7236(4) 0.7987(3) 0.92400(16) 0.0328(7) Uani 1 1 d . . . . .
H21 H 0.7497 0.7504 0.9576 0.039 Uiso 1 1 calc R U . . .
C22 C 0.5845(4) 0.8283(3) 0.91772(15) 0.0270(7) Uani 1 1 d . . . . .
H22 H 0.5145 0.8000 0.9468 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2397(3) 0.4697(3) 0.65249(14) 0.0209(6) Uani 1 1 d . . . . .
C24 C 0.2953(3) 0.3542(3) 0.64745(14) 0.0233(6) Uani 1 1 d . . . . .
H24 H 0.3003 0.3027 0.6822 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3435(4) 0.3136(3) 0.59207(15) 0.0281(7) Uani 1 1 d . . . . .
H25 H 0.3795 0.2332 0.5887 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3397(4) 0.3892(3) 0.54138(15) 0.0276(7) Uani 1 1 d . . . . .
H26 H 0.3752 0.3618 0.5037 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2839(3) 0.5048(3) 0.54573(14) 0.0242(6) Uani 1 1 d . . . . .
H27 H 0.2806 0.5563 0.5109 0.029 Uiso 1 1 calc R U . . .
C28 C 0.2327(3) 0.5460(3) 0.60101(14) 0.0202(6) Uani 1 1 d . . . . .
C29 C 0.1748(3) 0.7742(3) 0.53734(14) 0.0228(6) Uani 1 1 d . . . . .
C30 C 0.3141(4) 0.8336(4) 0.52227(17) 0.0379(8) Uani 1 1 d . . . . .
H30 H 0.3983 0.8352 0.5501 0.046 Uiso 1 1 calc R U . . .
C31 C 0.3301(4) 0.8908(4) 0.46615(18) 0.0426(9) Uani 1 1 d . . . . .
H31 H 0.4258 0.9301 0.4552 0.051 Uiso 1 1 calc R U . . .
C32 C 0.2072(4) 0.8909(4) 0.42608(16) 0.0388(9) Uani 1 1 d . . . . .
H32 H 0.2186 0.9320 0.3882 0.047 Uiso 1 1 calc R U . . .
C33 C 0.0693(4) 0.8318(4) 0.44095(16) 0.0360(8) Uani 1 1 d . . . . .
H33 H -0.0150 0.8322 0.4135 0.043 Uiso 1 1 calc R U . . .
C34 C 0.0530(4) 0.7711(3) 0.49623(16) 0.0298(7) Uani 1 1 d . . . . .
H34 H -0.0422 0.7273 0.5059 0.036 Uiso 1 1 calc R U . . .
C35 C -0.0366(3) 0.6482(3) 0.61917(13) 0.0223(6) Uani 1 1 d . . . . .
C36 C -0.1095(4) 0.5164(3) 0.61309(14) 0.0259(7) Uani 1 1 d . . . . .
H36 H -0.0564 0.4478 0.6046 0.031 Uiso 1 1 calc R U . . .
C37 C -0.2606(4) 0.4861(3) 0.61952(15) 0.0312(7) Uani 1 1 d . . . . .
H37 H -0.3114 0.3964 0.6152 0.037 Uiso 1 1 calc R U . . .
C38 C -0.3373(4) 0.5858(4) 0.63214(15) 0.0344(8) Uani 1 1 d . . . . .
H38 H -0.4410 0.5643 0.6360 0.041 Uiso 1 1 calc R U . . .
C39 C -0.2648(4) 0.7161(4) 0.63924(17) 0.0356(8) Uani 1 1 d . . . . .
H39 H -0.3179 0.7840 0.6490 0.043 Uiso 1 1 calc R U . . .
C40 C -0.1139(4) 0.7482(3) 0.63220(16) 0.0311(7) Uani 1 1 d . . . . .
H40 H -0.0639 0.8382 0.6363 0.037 Uiso 1 1 calc R U . . .
C41 C 0.1679(4) 0.6550(4) 0.18670(18) 0.0373(8) Uani 1 1 d . . . . .
C42 C 0.3045(5) 0.6039(5) 0.2035(2) 0.0514(10) Uani 1 1 d . . . . .
H42A H 0.3219 0.5425 0.1700 0.077 Uiso 1 1 calc R U . . .
H42B H 0.2925 0.5574 0.2415 0.077 Uiso 1 1 calc R U . . .
H42C H 0.3891 0.6781 0.2100 0.077 Uiso 1 1 calc R U . . .
C43 C 0.1173(5) 0.7366(5) 0.2361(3) 0.0604(12) Uani 1 1 d . . . . .
H43A H 0.0427 0.7827 0.2182 0.091 Uiso 1 1 calc R U . . .
H43B H 0.2017 0.8018 0.2553 0.091 Uiso 1 1 calc R U . . .
H43C H 0.0739 0.6792 0.2673 0.091 Uiso 1 1 calc R U . . .
N1 N 0.2571(3) 0.6501(2) 0.85652(11) 0.0217(5) Uani 1 1 d . . . . .
N2 N 0.1791(3) 0.5119(2) 0.70612(11) 0.0219(5) Uani 1 1 d . . . . .
O1 O 0.2993(2) 0.9097(2) 0.79386(9) 0.0238(5) Uani 1 1 d . . . . .
O2 O 0.2431(2) 0.7852(2) 0.66194(10) 0.0235(4) Uani 1 1 d . . . . .
O3 O 0.1003(4) 0.6274(3) 0.13676(14) 0.0604(9) Uani 1 1 d . . . . .
P1 P 0.36641(8) 0.94288(7) 0.85869(3) 0.01817(19) Uani 1 1 d . . . . .
P2 P 0.15898(8) 0.69557(7) 0.60938(3) 0.01888(19) Uani 1 1 d . . . . .
Zn1 Zn 0.28510(4) 0.96118(3) 0.70706(2) 0.01957(15) Uani 1 1 d . . . . .
Cl1 Cl 0.08819(9) 1.05507(7) 0.70174(4) 0.0304(2) Uani 1 1 d . . . . .
Cl2 Cl 0.50241(9) 1.07058(8) 0.68299(4) 0.0360(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.272(4) . ?
C1 C3 1.492(4) . ?
C1 C2 1.503(4) . ?
C2 N2 1.277(4) . ?
C2 C4 1.488(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.388(4) . ?
C5 C10 1.406(4) . ?
C5 N1 1.408(4) . ?
C6 C7 1.389(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(4) . ?
C9 H9 0.9500 . ?
C10 P1 1.810(3) . ?
C11 C16 1.390(5) . ?
C11 C12 1.397(5) . ?
C11 P1 1.802(3) . ?
C12 C13 1.389(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.387(5) . ?
C17 C22 1.388(4) . ?
C17 P1 1.802(3) . ?
C18 C19 1.387(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 C28 1.408(4) . ?
C23 N2 1.409(4) . ?
C24 C25 1.382(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(4) . ?
C27 H27 0.9500 . ?
C28 P2 1.804(3) . ?
C29 C30 1.382(5) . ?
C29 C34 1.384(5) . ?
C29 P2 1.804(3) . ?
C30 C31 1.389(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.369(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.387(5) . ?
C35 C36 1.391(4) . ?
C35 P2 1.808(3) . ?
C36 C37 1.388(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 O3 1.208(5) . ?
C41 C43 1.481(6) . ?
C41 C42 1.488(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O1 P1 1.497(2) . ?
O1 Zn1 1.991(2) . ?
O2 P2 1.502(2) . ?
O2 Zn1 1.972(2) . ?
Zn1 Cl2 2.2146(8) . ?
Zn1 Cl1 2.2152(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C3 126.2(3) . . ?
N1 C1 C2 115.7(3) . . ?
C3 C1 C2 117.9(3) . . ?
N2 C2 C4 126.4(3) . . ?
N2 C2 C1 115.8(3) . . ?
C4 C2 C1 117.4(3) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 119.6(3) . . ?
C6 C5 N1 121.5(3) . . ?
C10 C5 N1 118.7(3) . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C5 119.5(3) . . ?
C9 C10 P1 121.2(2) . . ?
C5 C10 P1 119.3(2) . . ?
C16 C11 C12 120.1(3) . . ?
C16 C11 P1 122.4(2) . . ?
C12 C11 P1 117.5(2) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 119.9(3) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C22 120.1(3) . . ?
C18 C17 P1 118.0(2) . . ?
C22 C17 P1 122.0(2) . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C17 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C23 C28 119.8(3) . . ?
C24 C23 N2 123.1(3) . . ?
C28 C23 N2 116.9(3) . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 119.3(3) . . ?
C27 C28 P2 122.2(2) . . ?
C23 C28 P2 118.5(2) . . ?
C30 C29 C34 119.8(3) . . ?
C30 C29 P2 118.3(2) . . ?
C34 C29 P2 121.8(2) . . ?
C29 C30 C31 119.5(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.8(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C29 C34 C33 120.3(3) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C40 C35 C36 120.4(3) . . ?
C40 C35 P2 117.9(2) . . ?
C36 C35 P2 121.7(2) . . ?
C37 C36 C35 119.2(3) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 119.6(3) . . ?
C35 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
O3 C41 C43 122.5(4) . . ?
O3 C41 C42 121.8(4) . . ?
C43 C41 C42 115.6(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C1 N1 C5 121.0(3) . . ?
C2 N2 C23 122.1(3) . . ?
P1 O1 Zn1 148.17(13) . . ?
P2 O2 Zn1 148.24(13) . . ?
O1 P1 C11 111.63(13) . . ?
O1 P1 C17 111.80(13) . . ?
C11 P1 C17 107.88(14) . . ?
O1 P1 C10 111.34(13) . . ?
C11 P1 C10 105.92(14) . . ?
C17 P1 C10 108.01(14) . . ?
O2 P2 C28 110.09(13) . . ?
O2 P2 C29 111.13(13) . . ?
C28 P2 C29 107.48(14) . . ?
O2 P2 C35 113.30(13) . . ?
C28 P2 C35 107.88(14) . . ?
C29 P2 C35 106.71(14) . . ?
O2 Zn1 O1 100.59(9) . . ?
O2 Zn1 Cl2 108.76(7) . . ?
O1 Zn1 Cl2 110.20(7) . . ?
O2 Zn1 Cl1 111.11(7) . . ?
O1 Zn1 Cl1 103.83(7) . . ?
Cl2 Zn1 Cl1 120.44(3) . . ?

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
N1 C1 C2 N2 169.9(2) . . . . ?
C3 C1 C2 N2 -16.2(4) . . . . ?
N1 C1 C2 C4 -16.3(4) . . . . ?
C3 C1 C2 C4 157.6(3) . . . . ?
C10 C5 C6 C7 -0.4(5) . . . . ?
N1 C5 C6 C7 173.4(3) . . . . ?
C5 C6 C7 C8 1.1(5) . . . . ?
C6 C7 C8 C9 -0.7(5) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C8 C9 C10 C5 1.0(4) . . . . ?
C8 C9 C10 P1 -178.7(2) . . . . ?
C6 C5 C10 C9 -0.6(4) . . . . ?
N1 C5 C10 C9 -174.7(3) . . . . ?
C6 C5 C10 P1 179.1(2) . . . . ?
N1 C5 C10 P1 5.1(4) . . . . ?
C16 C11 C12 C13 -1.1(5) . . . . ?
P1 C11 C12 C13 177.2(3) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C12 C11 C16 C15 0.8(5) . . . . ?
P1 C11 C16 C15 -177.4(3) . . . . ?
C14 C15 C16 C11 0.1(5) . . . . ?
C22 C17 C18 C19 -0.3(5) . . . . ?
P1 C17 C18 C19 179.7(3) . . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
C18 C19 C20 C21 0.3(6) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C20 C21 C22 C17 -0.5(5) . . . . ?
C18 C17 C22 C21 0.6(5) . . . . ?
P1 C17 C22 C21 -179.4(3) . . . . ?
C28 C23 C24 C25 -0.1(5) . . . . ?
N2 C23 C24 C25 175.3(3) . . . . ?
C23 C24 C25 C26 1.4(5) . . . . ?
C24 C25 C26 C27 -1.5(5) . . . . ?
C25 C26 C27 C28 0.5(5) . . . . ?
C26 C27 C28 C23 0.7(4) . . . . ?
C26 C27 C28 P2 180.0(2) . . . . ?
C24 C23 C28 C27 -0.9(4) . . . . ?
N2 C23 C28 C27 -176.7(3) . . . . ?
C24 C23 C28 P2 179.8(2) . . . . ?
N2 C23 C28 P2 4.0(4) . . . . ?
C34 C29 C30 C31 0.7(6) . . . . ?
P2 C29 C30 C31 177.8(3) . . . . ?
C29 C30 C31 C32 1.3(6) . . . . ?
C30 C31 C32 C33 -1.5(6) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C30 C29 C34 C33 -2.5(5) . . . . ?
P2 C29 C34 C33 -179.5(3) . . . . ?
C32 C33 C34 C29 2.3(6) . . . . ?
C40 C35 C36 C37 0.7(4) . . . . ?
P2 C35 C36 C37 -178.3(2) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C36 C37 C38 C39 -0.8(5) . . . . ?
C37 C38 C39 C40 1.6(5) . . . . ?
C36 C35 C40 C39 0.1(5) . . . . ?
P2 C35 C40 C39 179.2(3) . . . . ?
C38 C39 C40 C35 -1.2(5) . . . . ?
C3 C1 N1 C5 -1.2(4) . . . . ?
C2 C1 N1 C5 172.2(2) . . . . ?
C6 C5 N1 C1 88.0(3) . . . . ?
C10 C5 N1 C1 -98.1(3) . . . . ?
C4 C2 N2 C23 -0.9(5) . . . . ?
C1 C2 N2 C23 172.3(2) . . . . ?
C24 C23 N2 C2 74.9(4) . . . . ?
C28 C23 N2 C2 -109.5(3) . . . . ?
Zn1 O1 P1 C11 38.7(3) . . . . ?
Zn1 O1 P1 C17 -82.3(3) . . . . ?
Zn1 O1 P1 C10 156.8(2) . . . . ?
C16 C11 P1 O1 -141.2(2) . . . . ?
C12 C11 P1 O1 40.5(3) . . . . ?
C16 C11 P1 C17 -18.0(3) . . . . ?
C12 C11 P1 C17 163.7(2) . . . . ?
C16 C11 P1 C10 97.4(3) . . . . ?
C12 C11 P1 C10 -80.8(3) . . . . ?
C18 C17 P1 O1 48.7(3) . . . . ?
C22 C17 P1 O1 -131.3(3) . . . . ?
C18 C17 P1 C11 -74.4(3) . . . . ?
C22 C17 P1 C11 105.6(3) . . . . ?
C18 C17 P1 C10 171.5(3) . . . . ?
C22 C17 P1 C10 -8.5(3) . . . . ?
C9 C10 P1 O1 -127.7(2) . . . . ?
C5 C10 P1 O1 52.6(3) . . . . ?
C9 C10 P1 C11 -6.2(3) . . . . ?
C5 C10 P1 C11 174.1(2) . . . . ?
C9 C10 P1 C17 109.2(2) . . . . ?
C5 C10 P1 C17 -70.5(3) . . . . ?
Zn1 O2 P2 C28 169.5(2) . . . . ?
Zn1 O2 P2 C29 50.6(3) . . . . ?
Zn1 O2 P2 C35 -69.6(3) . . . . ?
C27 C28 P2 O2 -123.7(2) . . . . ?
C23 C28 P2 O2 55.6(3) . . . . ?
C27 C28 P2 C29 -2.5(3) . . . . ?
C23 C28 P2 C29 176.8(2) . . . . ?
C27 C28 P2 C35 112.2(3) . . . . ?
C23 C28 P2 C35 -68.5(3) . . . . ?
C30 C29 P2 O2 48.7(3) . . . . ?
C34 C29 P2 O2 -134.2(3) . . . . ?
C30 C29 P2 C28 -71.8(3) . . . . ?
C34 C29 P2 C28 105.3(3) . . . . ?
C30 C29 P2 C35 172.7(3) . . . . ?
C34 C29 P2 C35 -10.2(3) . . . . ?
C40 C35 P2 O2 52.0(3) . . . . ?
C36 C35 P2 O2 -128.9(2) . . . . ?
C40 C35 P2 C28 174.2(2) . . . . ?
C36 C35 P2 C28 -6.8(3) . . . . ?
C40 C35 P2 C29 -70.6(3) . . . . ?
C36 C35 P2 C29 108.5(3) . . . . ?

_refine_diff_density_max         0.574
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.090

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1836108'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-06-21 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            'C41.50 H37 Cl4 N2 O2.50 P2 Pd Zn'
_chemical_formula_weight         979.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_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                   13.1989(10)
_cell_length_b                   12.2250(7)
_cell_length_c                   26.3451(26)
_cell_angle_alpha                90
_cell_angle_beta                 101.196(8)
_cell_angle_gamma                90
_cell_volume                     4170.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6082
_cell_measurement_theta_min      4.0030
_cell_measurement_theta_max      62.6590

_exptl_crystal_description       'transparent block'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.502
_exptl_crystal_size_mid          0.449
_exptl_crystal_size_min          0.434
_exptl_absorpt_coefficient_mu    7.585
_shelx_estimated_absorpt_T_min   0.115
_shelx_estimated_absorpt_T_max   0.137
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_T_max  0.189
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_reflns_number            15793
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.420
_diffrn_reflns_theta_max         62.985
_diffrn_reflns_theta_full        62.985
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             6598
_reflns_number_gt                5629
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR92 (Giacovazzo et al., 1994)'
_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)+(0.1226P)²+44.7766P] 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_number_reflns         6598
_refine_ls_number_parameters     509
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0967
_refine_ls_wR_factor_ref         0.2693
_refine_ls_wR_factor_gt          0.2604
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.098
_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
C1 C 0.6186(8) 0.7843(9) 0.2511(5) 0.047(3) Uani 1 1 d . . . . .
C2 C 0.6905(8) 0.8420(8) 0.2935(5) 0.048(3) Uani 1 1 d . . . . .
C3 C 0.6576(9) 0.7264(9) 0.2086(5) 0.052(3) Uani 1 1 d . . . . .
H3A H 0.5994 0.6934 0.1848 0.078 Uiso 1 1 calc R U . . .
H3B H 0.7064 0.6691 0.2235 0.078 Uiso 1 1 calc R U . . .
H3C H 0.6925 0.7790 0.1898 0.078 Uiso 1 1 calc R U . . .
C4 C 0.8019(8) 0.8412(11) 0.2924(6) 0.058(3) Uani 1 1 d . . . . .
H4A H 0.8395 0.8833 0.3217 0.087 Uiso 1 1 calc R U . . .
H4B H 0.8130 0.8740 0.2599 0.087 Uiso 1 1 calc R U . . .
H4C H 0.8271 0.7656 0.2947 0.087 Uiso 1 1 calc R U . . .
C5 C 0.4418(7) 0.7343(9) 0.2176(5) 0.046(2) Uani 1 1 d . . . . .
C6 C 0.3924(9) 0.8005(9) 0.1771(5) 0.053(3) Uani 1 1 d . . . . .
H6 H 0.4175 0.8719 0.1724 0.063 Uiso 1 1 calc R U . . .
C7 C 0.3065(9) 0.7604(10) 0.1439(5) 0.056(3) Uani 1 1 d . . . . .
H7 H 0.2732 0.8040 0.1157 0.067 Uiso 1 1 calc R U . . .
C8 C 0.2688(10) 0.6586(12) 0.1512(6) 0.067(3) Uani 1 1 d . . . . .
H8 H 0.2081 0.6323 0.1291 0.080 Uiso 1 1 calc R U . . .
C9 C 0.3199(9) 0.5950(10) 0.1911(6) 0.061(3) Uani 1 1 d . . . . .
H9 H 0.2949 0.5235 0.1956 0.073 Uiso 1 1 calc R U . . .
C10 C 0.4070(8) 0.6319(8) 0.2249(5) 0.045(2) Uani 1 1 d . . . . .
C11 C 0.4474(7) 0.4044(10) 0.2629(5) 0.052(3) Uani 1 1 d . . . . .
C12 C 0.4487(8) 0.3663(10) 0.2132(5) 0.054(3) Uani 1 1 d . . . . .
H12 H 0.4485 0.4164 0.1856 0.065 Uiso 1 1 calc R U . . .
C13 C 0.4504(9) 0.2535(11) 0.2044(6) 0.067(4) Uani 1 1 d . . . . .
H13 H 0.4540 0.2269 0.1709 0.080 Uiso 1 1 calc R U . . .
C14 C 0.4467(9) 0.1810(11) 0.2437(7) 0.073(4) Uani 1 1 d . . . . .
H14 H 0.4434 0.1048 0.2366 0.088 Uiso 1 1 calc R U . . .
C15 C 0.4477(10) 0.2168(12) 0.2934(7) 0.071(4) Uani 1 1 d . . . . .
H15 H 0.4490 0.1662 0.3209 0.086 Uiso 1 1 calc R U . . .
C16 C 0.4467(9) 0.3300(9) 0.3022(6) 0.059(3) Uani 1 1 d . . . . .
H16 H 0.4456 0.3560 0.3361 0.070 Uiso 1 1 calc R U . . .
C17 C 0.3996(8) 0.5732(9) 0.3310(5) 0.047(3) Uani 1 1 d . . . . .
C18 C 0.2981(9) 0.5401(10) 0.3276(5) 0.053(3) Uani 1 1 d . . . . .
H18 H 0.2651 0.4971 0.2991 0.064 Uiso 1 1 calc R U . . .
C19 C 0.2453(9) 0.5697(11) 0.3655(6) 0.062(3) Uani 1 1 d . . . . .
H19 H 0.1762 0.5454 0.3636 0.074 Uiso 1 1 calc R U . . .
C20 C 0.2926(10) 0.6356(11) 0.4072(6) 0.061(3) Uani 1 1 d . . . . .
H20 H 0.2552 0.6581 0.4328 0.074 Uiso 1 1 calc R U . . .
C21 C 0.3941(10) 0.6671(11) 0.4104(5) 0.059(3) Uani 1 1 d . . . . .
H21 H 0.4273 0.7102 0.4388 0.071 Uiso 1 1 calc R U . . .
C22 C 0.4479(8) 0.6365(9) 0.3726(5) 0.051(3) Uani 1 1 d . . . . .
H22 H 0.5177 0.6586 0.3750 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7086(7) 0.9409(9) 0.3707(5) 0.046(2) Uani 1 1 d . . . . .
C24 C 0.7114(8) 1.0537(9) 0.3661(5) 0.054(3) Uani 1 1 d . . . . .
H24 H 0.6736 1.0876 0.3358 0.064 Uiso 1 1 calc R U . . .
C25 C 0.7681(10) 1.1181(11) 0.4047(6) 0.070(4) Uani 1 1 d . . . . .
H25 H 0.7685 1.1955 0.4014 0.084 Uiso 1 1 calc R U . . .
C26 C 0.8245(12) 1.0669(12) 0.4483(7) 0.085(5) Uani 1 1 d . . . . .
H26 H 0.8664 1.1095 0.4745 0.102 Uiso 1 1 calc R U . . .
C27 C 0.8203(10) 0.9550(11) 0.4542(6) 0.070(4) Uani 1 1 d . . . . .
H27 H 0.8572 0.9213 0.4847 0.084 Uiso 1 1 calc R U . . .
C28 C 0.7613(8) 0.8904(10) 0.4148(6) 0.056(3) Uani 1 1 d . . . . .
C29 C 0.8758(8) 0.6998(9) 0.4631(5) 0.051(3) Uani 1 1 d . . . . .
C30 C 0.9416(9) 0.6516(11) 0.4354(6) 0.063(3) Uani 1 1 d . . . . .
H30 H 0.9204 0.6436 0.3991 0.075 Uiso 1 1 calc R U . . .
C31 C 1.0383(10) 0.6141(14) 0.4592(7) 0.080(4) Uani 1 1 d . . . . .
H31 H 1.0816 0.5787 0.4394 0.095 Uiso 1 1 calc R U . . .
C32 C 1.0715(10) 0.6285(12) 0.5122(7) 0.075(4) Uani 1 1 d . . . . .
H32 H 1.1387 0.6061 0.5288 0.090 Uiso 1 1 calc R U . . .
C33 C 1.0064(12) 0.6750(11) 0.5396(7) 0.078(4) Uani 1 1 d . . . . .
H33 H 1.0282 0.6836 0.5760 0.094 Uiso 1 1 calc R U . . .
C34 C 0.9089(9) 0.7105(10) 0.5163(6) 0.060(3) Uani 1 1 d . . . . .
H34 H 0.8645 0.7421 0.5367 0.072 Uiso 1 1 calc R U . . .
C35 C 0.6665(9) 0.7348(10) 0.4754(5) 0.051(3) Uani 1 1 d . . . . .
C36 C 0.6158(8) 0.8261(10) 0.4906(5) 0.055(3) Uani 1 1 d . . . . .
H36 H 0.6264 0.8962 0.4770 0.066 Uiso 1 1 calc R U . . .
C37 C 0.5512(10) 0.8147(13) 0.5248(6) 0.068(4) Uani 1 1 d . . . . .
H37 H 0.5162 0.8767 0.5347 0.081 Uiso 1 1 calc R U . . .
C38 C 0.5367(9) 0.7121(14) 0.5452(5) 0.067(4) Uani 1 1 d . . . . .
H38 H 0.4927 0.7047 0.5696 0.081 Uiso 1 1 calc R U . . .
C39 C 0.5861(10) 0.6199(12) 0.5302(6) 0.064(3) Uani 1 1 d . . . . .
H39 H 0.5764 0.5499 0.5442 0.077 Uiso 1 1 calc R U . . .
C40 C 0.6500(9) 0.6327(10) 0.4942(5) 0.057(3) Uani 1 1 d . . . . .
H40 H 0.6823 0.5706 0.4827 0.069 Uiso 1 1 calc R U . . .
N1 N 0.5219(6) 0.7856(7) 0.2539(3) 0.0398(19) Uani 1 1 d . . . . .
N2 N 0.6479(6) 0.8822(7) 0.3282(4) 0.042(2) Uani 1 1 d . . . . .
O1 O 0.5800(5) 0.5735(6) 0.2935(3) 0.0495(18) Uani 1 1 d . . . . .
O2 O 0.7161(5) 0.6808(6) 0.3805(3) 0.0490(18) Uani 1 1 d . . . . .
P1 P 0.46679(19) 0.5455(2) 0.27950(12) 0.0451(6) Uani 1 1 d . . . . .
P2 P 0.75218(19) 0.7455(2) 0.42975(12) 0.0469(7) Uani 1 1 d . . . . .
Cl1 Cl 0.31766(18) 0.8515(2) 0.29209(12) 0.0527(7) Uani 1 1 d . . . . .
Cl2 Cl 0.4722(2) 0.9743(2) 0.38528(12) 0.0530(7) Uani 1 1 d . . . . .
Cl3 Cl 0.6829(2) 0.4034(3) 0.39683(14) 0.0654(8) Uani 1 1 d . . . . .
Cl4 Cl 0.8378(2) 0.5273(2) 0.30226(14) 0.0615(8) Uani 1 1 d . . . . .
Zn1 Zn 0.70625(10) 0.53832(11) 0.34455(6) 0.0470(4) Uani 1 1 d . . . . .
Pd1 Pd 0.49113(5) 0.87254(6) 0.31551(3) 0.0423(3) Uani 1 1 d . . . . .
C41 C 0.270(2) 0.430(3) 0.0717(13) 0.088(8) Uani 0.5 1 d D U P . .
H41A H 0.2448 0.3786 0.0433 0.132 Uiso 0.5 1 calc R U P . .
H41B H 0.2422 0.5027 0.0624 0.132 Uiso 0.5 1 calc R U P . .
H41C H 0.2475 0.4048 0.1031 0.132 Uiso 0.5 1 calc R U P . .
C42 C 0.387(2) 0.433(2) 0.0814(12) 0.093(8) Uani 0.5 1 d D U P . .
C43 C 0.446(3) 0.539(3) 0.0917(18) 0.125(14) Uani 0.5 1 d D U P . .
H43A H 0.4461 0.5625 0.1272 0.187 Uiso 0.5 1 calc R U P . .
H43B H 0.4133 0.5948 0.0674 0.187 Uiso 0.5 1 calc R U P . .
H43C H 0.5171 0.5270 0.0872 0.187 Uiso 0.5 1 calc R U P . .
O3 O 0.438(2) 0.351(2) 0.0830(11) 0.108(8) Uani 0.5 1 d D U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.292(13) . ?
C1 C2 1.496(17) . ?
C1 C3 1.499(16) . ?
C2 N2 1.261(15) . ?
C2 C4 1.476(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.359(15) . ?
C5 C6 1.397(17) . ?
C5 N1 1.424(15) . ?
C6 C7 1.380(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.369(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(18) . ?
C9 H9 0.9500 . ?
C10 P1 1.835(11) . ?
C11 C16 1.380(18) . ?
C11 C12 1.393(19) . ?
C11 P1 1.785(13) . ?
C12 C13 1.400(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.37(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.38(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.386(16) . ?
C17 C22 1.390(17) . ?
C17 P1 1.791(11) . ?
C18 C19 1.374(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.41(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(18) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.379(18) . ?
C23 C24 1.385(15) . ?
C23 N2 1.436(15) . ?
C24 C25 1.39(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.38(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.412(19) . ?
C27 H27 0.9500 . ?
C28 P2 1.824(12) . ?
C29 C30 1.371(18) . ?
C29 C34 1.391(19) . ?
C29 P2 1.786(11) . ?
C30 C31 1.385(19) . ?
C30 H30 0.9500 . ?
C31 C32 1.39(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.35(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(19) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.377(17) . ?
C35 C36 1.399(17) . ?
C35 P2 1.808(12) . ?
C36 C37 1.362(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.39(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.40(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(19) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
N1 Pd1 2.047(9) . ?
N2 Pd1 2.034(7) . ?
O1 P1 1.508(7) . ?
O1 Zn1 1.974(7) . ?
O2 P2 1.516(9) . ?
O2 Zn1 1.974(8) . ?
Cl1 Pd1 2.267(3) . ?
Cl2 Pd1 2.273(3) . ?
Cl3 Zn1 2.208(3) . ?
Cl4 Zn1 2.242(3) . ?
C41 C42 1.510(19) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 O3 1.213(19) . ?
C42 C43 1.502(19) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
N1 C1 C2 116.3(10) . . ?
N1 C1 C3 122.3(11) . . ?
C2 C1 C3 121.4(9) . . ?
N2 C2 C4 127.2(12) . . ?
N2 C2 C1 114.6(9) . . ?
C4 C2 C1 118.1(11) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 121.4(11) . . ?
C10 C5 N1 122.5(10) . . ?
C6 C5 N1 115.6(10) . . ?
C7 C6 C5 118.9(11) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 C6 120.7(12) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 119.0(12) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C10 122.0(12) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C5 C10 C9 118.0(11) . . ?
C5 C10 P1 122.4(9) . . ?
C9 C10 P1 119.5(9) . . ?
C16 C11 C12 119.2(12) . . ?
C16 C11 P1 118.3(10) . . ?
C12 C11 P1 121.7(10) . . ?
C11 C12 C13 119.3(13) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.4(14) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 121.2(13) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 118.2(14) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C11 C16 C15 121.6(14) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C22 120.2(11) . . ?
C18 C17 P1 120.7(9) . . ?
C22 C17 P1 118.9(8) . . ?
C19 C18 C17 119.8(12) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.5(11) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 119.1(12) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 120.6(12) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 119.8(10) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
C28 C23 C24 120.2(11) . . ?
C28 C23 N2 123.2(10) . . ?
C24 C23 N2 116.7(11) . . ?
C25 C24 C23 121.4(12) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 118.5(13) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C27 C26 C25 120.8(14) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.1(14) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 119.0(11) . . ?
C23 C28 P2 125.0(9) . . ?
C27 C28 P2 115.8(10) . . ?
C30 C29 C34 118.0(11) . . ?
C30 C29 P2 119.0(11) . . ?
C34 C29 P2 123.0(9) . . ?
C29 C30 C31 121.6(15) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C32 119.7(15) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 118.8(13) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 121.8(16) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C29 120.1(14) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C40 C35 C36 120.1(11) . . ?
C40 C35 P2 117.9(9) . . ?
C36 C35 P2 121.9(9) . . ?
C37 C36 C35 120.3(12) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.8(13) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C39 120.7(12) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 118.6(12) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C35 C40 C39 120.4(12) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C1 N1 C5 124.7(9) . . ?
C1 N1 Pd1 113.6(8) . . ?
C5 N1 Pd1 121.7(6) . . ?
C2 N2 C23 119.9(8) . . ?
C2 N2 Pd1 116.2(8) . . ?
C23 N2 Pd1 123.6(6) . . ?
P1 O1 Zn1 141.5(5) . . ?
P2 O2 Zn1 148.4(5) . . ?
O1 P1 C11 111.6(4) . . ?
O1 P1 C17 112.6(5) . . ?
C11 P1 C17 107.4(5) . . ?
O1 P1 C10 108.5(5) . . ?
C11 P1 C10 110.2(6) . . ?
C17 P1 C10 106.5(5) . . ?
O2 P2 C29 111.3(5) . . ?
O2 P2 C35 113.5(5) . . ?
C29 P2 C35 106.3(6) . . ?
O2 P2 C28 110.2(6) . . ?
C29 P2 C28 108.5(5) . . ?
C35 P2 C28 106.8(6) . . ?
O2 Zn1 O1 95.9(3) . . ?
O2 Zn1 Cl3 111.3(3) . . ?
O1 Zn1 Cl3 112.7(2) . . ?
O2 Zn1 Cl4 107.8(2) . . ?
O1 Zn1 Cl4 107.9(3) . . ?
Cl3 Zn1 Cl4 118.72(13) . . ?
N2 Pd1 N1 79.0(3) . . ?
N2 Pd1 Cl1 173.0(3) . . ?
N1 Pd1 Cl1 94.0(2) . . ?
N2 Pd1 Cl2 95.9(3) . . ?
N1 Pd1 Cl2 174.8(2) . . ?
Cl1 Pd1 Cl2 91.06(10) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C42 C43 116(3) . . ?
O3 C42 C41 121(3) . . ?
C43 C42 C41 122(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_refine_diff_density_max         1.853
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.183

####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1836105'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-06-21 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            'C48 H34 Cl4 N2 O2 P2 Zn2'
_chemical_formula_weight         1005.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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      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                   13.8759(7)
_cell_length_b                   14.0249(7)
_cell_length_c                   22.7179(11)
_cell_angle_alpha                88.254(4)
_cell_angle_beta                 78.344(4)
_cell_angle_gamma                89.654(4)
_cell_volume                     4327.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6258
_cell_measurement_theta_min      3.4590
_cell_measurement_theta_max      62.4980

_exptl_crystal_description       'transparent prism'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.107
_exptl_absorpt_coefficient_mu    4.676
_shelx_estimated_absorpt_T_min   0.350
_shelx_estimated_absorpt_T_max   0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54010
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_reflns_number            33669
_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.252
_diffrn_reflns_theta_max         62.833
_diffrn_reflns_theta_full        62.833
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             13731
_reflns_number_gt                10104
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR92 (Giacovazzo et al., 1994)'
_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)+(0.0703P)²+34.7948P] 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_number_reflns         13731
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2298
_refine_ls_wR_factor_gt          0.2126
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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
C1 C 0.0852(6) 0.2313(6) 0.0026(4) 0.0254(18) Uani 1 1 d . . . . .
C2 C 0.1164(6) 0.3153(6) -0.0354(4) 0.0286(19) Uani 1 1 d . . . . .
C3 C 0.2052(6) 0.3560(7) -0.0604(4) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.2650 0.3260 -0.0560 0.040 Uiso 1 1 calc R U . . .
C4 C 0.2061(7) 0.4442(7) -0.0929(5) 0.041(2) Uani 1 1 d . . . . .
H4 H 0.2676 0.4728 -0.1101 0.049 Uiso 1 1 calc R U . . .
C5 C 0.1207(7) 0.4901(7) -0.1005(5) 0.040(2) Uani 1 1 d . . . . .
H5 H 0.1241 0.5480 -0.1237 0.048 Uiso 1 1 calc R U . . .
C6 C -0.0657(7) 0.4901(7) -0.0754(5) 0.037(2) Uani 1 1 d . . . . .
H6 H -0.0704 0.5479 -0.0976 0.044 Uiso 1 1 calc R U . . .
C7 C -0.1495(7) 0.4457(7) -0.0455(5) 0.038(2) Uani 1 1 d . . . . .
H7 H -0.2112 0.4747 -0.0466 0.046 Uiso 1 1 calc R U . . .
C8 C -0.1482(7) 0.3578(7) -0.0126(4) 0.036(2) Uani 1 1 d . . . . .
H8 H -0.2077 0.3282 0.0076 0.043 Uiso 1 1 calc R U . . .
C9 C -0.0592(6) 0.3174(6) -0.0110(4) 0.0260(18) Uani 1 1 d . . . . .
C10 C -0.0262(6) 0.2322(6) 0.0199(4) 0.0265(18) Uani 1 1 d . . . . .
C11 C 0.0279(6) 0.3636(6) -0.0414(4) 0.0291(19) Uani 1 1 d . . . . .
C12 C 0.0290(7) 0.4505(6) -0.0739(4) 0.033(2) Uani 1 1 d . . . . .
C13 C 0.2315(6) 0.1446(6) 0.0016(4) 0.0256(18) Uani 1 1 d . . . . .
C14 C 0.2678(6) 0.1431(6) -0.0594(4) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.2242 0.1476 -0.0867 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3691(7) 0.1349(7) -0.0809(5) 0.037(2) Uani 1 1 d . . . . .
H15 H 0.3946 0.1354 -0.1230 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4325(6) 0.1261(8) -0.0413(4) 0.039(2) Uani 1 1 d . . . . .
H16 H 0.5016 0.1238 -0.0560 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3951(7) 0.1206(7) 0.0195(5) 0.037(2) Uani 1 1 d . . . . .
H17 H 0.4387 0.1121 0.0466 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2926(6) 0.1273(6) 0.0425(4) 0.0274(19) Uani 1 1 d . . . . .
C19 C 0.3297(6) 0.0548(7) 0.1567(4) 0.030(2) Uani 1 1 d . . . . .
C20 C 0.3375(6) -0.0431(7) 0.1512(4) 0.035(2) Uani 1 1 d . . . . .
H20 H 0.3012 -0.0750 0.1265 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3994(7) -0.0954(7) 0.1825(5) 0.039(2) Uani 1 1 d . . . . .
H21 H 0.4062 -0.1625 0.1785 0.047 Uiso 1 1 calc R U . . .
C22 C 0.4503(6) -0.0474(8) 0.2191(4) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.4895 -0.0823 0.2421 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4445(6) 0.0493(8) 0.2225(4) 0.039(2) Uani 1 1 d . . . . .
H23 H 0.4823 0.0815 0.2463 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3842(6) 0.1017(7) 0.1917(4) 0.032(2) Uani 1 1 d . . . . .
H24 H 0.3803 0.1691 0.1946 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2181(6) 0.2324(7) 0.1499(4) 0.031(2) Uani 1 1 d . . . . .
C26 C 0.2807(8) 0.3066(7) 0.1270(4) 0.042(2) Uani 1 1 d . . . . .
H26 H 0.3373 0.2948 0.0968 0.050 Uiso 1 1 calc R U . . .
C27 C 0.2614(8) 0.3995(8) 0.1480(5) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.3050 0.4505 0.1328 0.053 Uiso 1 1 calc R U . . .
C28 C 0.1779(8) 0.4148(7) 0.1911(5) 0.045(3) Uani 1 1 d . . . . .
H28 H 0.1625 0.4776 0.2046 0.053 Uiso 1 1 calc R U . . .
C29 C 0.1152(8) 0.3387(8) 0.2155(5) 0.045(3) Uani 1 1 d . . . . .
H29 H 0.0590 0.3494 0.2462 0.054 Uiso 1 1 calc R U . . .
C30 C 0.1363(7) 0.2491(7) 0.1942(4) 0.034(2) Uani 1 1 d . . . . .
H30 H 0.0940 0.1976 0.2101 0.040 Uiso 1 1 calc R U . . .
C31 C -0.1711(6) 0.1479(6) 0.0657(4) 0.0294(19) Uani 1 1 d . . . . .
C32 C -0.2180(6) 0.1389(7) 0.0175(5) 0.034(2) Uani 1 1 d . . . . .
H32 H -0.1827 0.1483 -0.0226 0.041 Uiso 1 1 calc R U . . .
C33 C -0.3166(6) 0.1161(7) 0.0292(4) 0.034(2) Uani 1 1 d . . . . .
H33 H -0.3492 0.1106 -0.0035 0.041 Uiso 1 1 calc R U . . .
C34 C -0.3689(7) 0.1011(8) 0.0867(4) 0.039(2) Uani 1 1 d . . . . .
H34 H -0.4369 0.0859 0.0937 0.047 Uiso 1 1 calc R U . . .
C35 C -0.3218(6) 0.1084(7) 0.1343(4) 0.035(2) Uani 1 1 d . . . . .
H35 H -0.3579 0.0985 0.1742 0.041 Uiso 1 1 calc R U . . .
C36 C -0.2219(6) 0.1302(6) 0.1246(4) 0.0246(18) Uani 1 1 d . . . . .
C37 C -0.2200(6) 0.0413(7) 0.2392(4) 0.0299(19) Uani 1 1 d . . . . .
C38 C -0.1867(8) -0.0503(8) 0.2270(5) 0.049(3) Uani 1 1 d . . . . .
H38 H -0.1346 -0.0619 0.1939 0.059 Uiso 1 1 calc R U . . .
C39 C -0.2317(11) -0.1265(9) 0.2647(6) 0.065(4) Uani 1 1 d . . . . .
H39 H -0.2101 -0.1901 0.2565 0.079 Uiso 1 1 calc R U . . .
C40 C -0.3041(10) -0.1100(9) 0.3116(5) 0.059(3) Uani 1 1 d . . . . .
H40 H -0.3326 -0.1620 0.3368 0.070 Uiso 1 1 calc R U . . .
C41 C -0.3391(8) -0.0177(9) 0.3245(5) 0.050(3) Uani 1 1 d . . . . .
H41 H -0.3912 -0.0070 0.3578 0.060 Uiso 1 1 calc R U . . .
C42 C -0.2960(7) 0.0590(8) 0.2875(4) 0.040(2) Uani 1 1 d . . . . .
H42 H -0.3186 0.1223 0.2954 0.048 Uiso 1 1 calc R U . . .
C43 C -0.1943(6) 0.2486(7) 0.2234(4) 0.032(2) Uani 1 1 d . . . . .
C44 C -0.2573(7) 0.3124(7) 0.2032(5) 0.040(2) Uani 1 1 d . . . . .
H44 H -0.2852 0.2980 0.1697 0.048 Uiso 1 1 calc R U . . .
C45 C -0.2798(8) 0.3984(7) 0.2324(6) 0.050(3) Uani 1 1 d . . . . .
H45 H -0.3232 0.4425 0.2187 0.060 Uiso 1 1 calc R U . . .
C46 C -0.2394(9) 0.4190(8) 0.2806(6) 0.060(3) Uani 1 1 d . . . . .
H46 H -0.2551 0.4775 0.3003 0.072 Uiso 1 1 calc R U . . .
C47 C -0.1752(11) 0.3551(9) 0.3011(6) 0.067(4) Uani 1 1 d . . . . .
H47 H -0.1467 0.3694 0.3345 0.081 Uiso 1 1 calc R U . . .
C48 C -0.1540(9) 0.2703(9) 0.2715(5) 0.055(3) Uani 1 1 d . . . . .
H48 H -0.1104 0.2261 0.2850 0.067 Uiso 1 1 calc R U . . .
C49 C 0.2332(6) 0.5249(6) 0.4813(4) 0.0273(19) Uani 1 1 d . . . . .
C50 C 0.3058(6) 0.5672(6) 0.5121(4) 0.0280(18) Uani 1 1 d . . . . .
C51 C 0.3429(7) 0.6571(6) 0.5149(4) 0.035(2) Uani 1 1 d . . . . .
H51 H 0.3182 0.7102 0.4956 0.042 Uiso 1 1 calc R U . . .
C52 C 0.4188(7) 0.6687(7) 0.5472(5) 0.039(2) Uani 1 1 d . . . . .
H52 H 0.4442 0.7309 0.5497 0.047 Uiso 1 1 calc R U . . .
C53 C 0.4571(7) 0.5941(7) 0.5750(4) 0.036(2) Uani 1 1 d . . . . .
H53 H 0.5080 0.6050 0.5965 0.043 Uiso 1 1 calc R U . . .
C54 C 0.4570(7) 0.4160(7) 0.5959(4) 0.035(2) Uani 1 1 d . . . . .
H54 H 0.5081 0.4195 0.6180 0.043 Uiso 1 1 calc R U . . .
C55 C 0.4181(7) 0.3282(7) 0.5872(5) 0.040(2) Uani 1 1 d . . . . .
H55 H 0.4446 0.2725 0.6027 0.048 Uiso 1 1 calc R U . . .
C56 C 0.3411(6) 0.3187(6) 0.5565(4) 0.033(2) Uani 1 1 d . . . . .
H56 H 0.3155 0.2576 0.5512 0.040 Uiso 1 1 calc R U . . .
C57 C 0.3031(6) 0.3998(6) 0.5342(4) 0.0283(19) Uani 1 1 d . . . . .
C58 C 0.2290(6) 0.4191(6) 0.4968(4) 0.0261(18) Uani 1 1 d . . . . .
C59 C 0.3450(6) 0.4897(6) 0.5412(4) 0.0291(19) Uani 1 1 d . . . . .
C60 C 0.4215(7) 0.5010(6) 0.5720(4) 0.032(2) Uani 1 1 d . . . . .
C61 C 0.1656(6) 0.6551(6) 0.4343(4) 0.0267(18) Uani 1 1 d . . . . .
C62 C 0.1334(7) 0.7150(6) 0.4822(4) 0.0308(19) Uani 1 1 d . . . . .
H62 H 0.1238 0.6905 0.5224 0.037 Uiso 1 1 calc R U . . .
C63 C 0.1154(6) 0.8104(6) 0.4708(4) 0.031(2) Uani 1 1 d . . . . .
H63 H 0.0941 0.8518 0.5032 0.037 Uiso 1 1 calc R U . . .
C64 C 0.1286(7) 0.8447(6) 0.4126(4) 0.035(2) Uani 1 1 d . . . . .
H64 H 0.1177 0.9105 0.4051 0.042 Uiso 1 1 calc R U . . .
C65 C 0.1568(7) 0.7867(7) 0.3653(5) 0.039(2) Uani 1 1 d . . . . .
H65 H 0.1646 0.8122 0.3254 0.047 Uiso 1 1 calc R U . . .
C66 C 0.1745(6) 0.6889(6) 0.3750(4) 0.0289(19) Uani 1 1 d . . . . .
C67 C 0.1363(7) 0.6566(7) 0.2582(4) 0.033(2) Uani 1 1 d . . . . .
C68 C 0.1735(9) 0.7196(9) 0.2096(5) 0.054(3) Uani 1 1 d . . . . .
H68 H 0.2408 0.7378 0.2016 0.065 Uiso 1 1 calc R U . . .
C69 C 0.1112(9) 0.7546(9) 0.1738(6) 0.059(3) Uani 1 1 d . . . . .
H69 H 0.1353 0.7994 0.1421 0.071 Uiso 1 1 calc R U . . .
C70 C 0.0159(8) 0.7256(8) 0.1833(5) 0.044(2) Uani 1 1 d . . . . .
H70 H -0.0259 0.7510 0.1583 0.053 Uiso 1 1 calc R U . . .
C71 C -0.0212(8) 0.6598(9) 0.2288(6) 0.056(3) Uani 1 1 d . . . . .
H71 H -0.0870 0.6376 0.2340 0.067 Uiso 1 1 calc R U . . .
C72 C 0.0391(7) 0.6269(8) 0.2666(5) 0.044(2) Uani 1 1 d . . . . .
H72 H 0.0137 0.5833 0.2987 0.053 Uiso 1 1 calc R U . . .
C73 C 0.3366(7) 0.6344(7) 0.2786(4) 0.034(2) Uani 1 1 d . . . . .
C74 C 0.3788(8) 0.5786(8) 0.2310(5) 0.050(3) Uani 1 1 d . . . . .
H74 H 0.3399 0.5314 0.2178 0.060 Uiso 1 1 calc R U . . .
C75 C 0.4772(9) 0.5898(10) 0.2020(6) 0.064(3) Uani 1 1 d . . . . .
H75 H 0.5051 0.5530 0.1684 0.077 Uiso 1 1 calc R U . . .
C76 C 0.5322(8) 0.6568(8) 0.2242(5) 0.051(3) Uani 1 1 d . . . . .
H76 H 0.6000 0.6644 0.2067 0.062 Uiso 1 1 calc R U . . .
C77 C 0.4894(8) 0.7133(8) 0.2722(5) 0.049(3) Uani 1 1 d . . . . .
H77 H 0.5279 0.7601 0.2862 0.059 Uiso 1 1 calc R U . . .
C78 C 0.3927(7) 0.7019(7) 0.2991(5) 0.039(2) Uani 1 1 d . . . . .
H78 H 0.3642 0.7403 0.3319 0.047 Uiso 1 1 calc R U . . .
C79 C 0.1504(6) 0.2725(6) 0.4972(4) 0.0280(19) Uani 1 1 d . . . . .
C80 C 0.1267(6) 0.2520(6) 0.5579(4) 0.031(2) Uani 1 1 d . . . . .
H80 H 0.1197 0.3022 0.5856 0.037 Uiso 1 1 calc R U . . .
C81 C 0.1130(7) 0.1581(7) 0.5789(4) 0.034(2) Uani 1 1 d . . . . .
H81 H 0.0955 0.1439 0.6208 0.040 Uiso 1 1 calc R U . . .
C82 C 0.1248(7) 0.0854(7) 0.5384(4) 0.034(2) Uani 1 1 d . . . . .
H82 H 0.1207 0.0209 0.5527 0.040 Uiso 1 1 calc R U . . .
C83 C 0.1426(7) 0.1055(6) 0.4772(4) 0.032(2) Uani 1 1 d . . . . .
H83 H 0.1482 0.0550 0.4497 0.038 Uiso 1 1 calc R U . . .
C84 C 0.1526(6) 0.2012(6) 0.4553(4) 0.0265(18) Uani 1 1 d . . . . .
C85 C 0.1212(6) 0.1310(6) 0.3430(4) 0.0296(19) Uani 1 1 d . . . . .
C86 C 0.0192(7) 0.1230(7) 0.3511(4) 0.034(2) Uani 1 1 d . . . . .
H86 H -0.0220 0.1665 0.3758 0.041 Uiso 1 1 calc R U . . .
C87 C -0.0221(7) 0.0525(6) 0.3235(4) 0.035(2) Uani 1 1 d . . . . .
H87 H -0.0916 0.0474 0.3293 0.041 Uiso 1 1 calc R U . . .
C88 C 0.0376(8) -0.0109(7) 0.2874(4) 0.038(2) Uani 1 1 d . . . . .
H88 H 0.0094 -0.0592 0.2678 0.046 Uiso 1 1 calc R U . . .
C89 C 0.1397(8) -0.0036(7) 0.2801(4) 0.037(2) Uani 1 1 d . . . . .
H89 H 0.1809 -0.0471 0.2553 0.044 Uiso 1 1 calc R U . . .
C90 C 0.1810(7) 0.0656(6) 0.3081(4) 0.034(2) Uani 1 1 d . . . . .
H90 H 0.2504 0.0690 0.3038 0.040 Uiso 1 1 calc R U . . .
C91 C 0.3001(7) 0.2420(6) 0.3470(4) 0.033(2) Uani 1 1 d . . . . .
C92 C 0.3667(7) 0.1895(7) 0.3712(5) 0.038(2) Uani 1 1 d . . . . .
H92 H 0.3441 0.1450 0.4034 0.045 Uiso 1 1 calc R U . . .
C93 C 0.4671(7) 0.2006(7) 0.3492(5) 0.040(2) Uani 1 1 d . . . . .
H93 H 0.5133 0.1654 0.3669 0.047 Uiso 1 1 calc R U . . .
C94 C 0.4986(8) 0.2630(8) 0.3016(5) 0.050(3) Uani 1 1 d . . . . .
H94 H 0.5669 0.2688 0.2850 0.060 Uiso 1 1 calc R U . . .
C95 C 0.4314(8) 0.3178(8) 0.2774(5) 0.047(3) Uani 1 1 d . . . . .
H95 H 0.4540 0.3633 0.2459 0.056 Uiso 1 1 calc R U . . .
C96 C 0.3311(7) 0.3058(7) 0.2995(4) 0.038(2) Uani 1 1 d . . . . .
H96 H 0.2845 0.3411 0.2822 0.045 Uiso 1 1 calc R U . . .
N1 N 0.1292(5) 0.1597(5) 0.0237(3) 0.0250(15) Uani 1 1 d . . . . .
N2 N -0.0679(5) 0.1650(5) 0.0542(3) 0.0263(15) Uani 1 1 d . . . . .
N3 N 0.1784(5) 0.5565(5) 0.4461(3) 0.0283(16) Uani 1 1 d . . . . .
N4 N 0.1681(5) 0.3690(5) 0.4761(3) 0.0241(15) Uani 1 1 d . . . . .
O1 O 0.1487(4) 0.0557(4) 0.1315(3) 0.0308(13) Uani 1 1 d . . . . .
O2 O -0.0543(4) 0.1212(4) 0.1722(3) 0.0273(13) Uani 1 1 d . . . . .
O3 O 0.1877(4) 0.5102(4) 0.3269(3) 0.0299(13) Uani 1 1 d . . . . .
O4 O 0.1132(4) 0.3183(4) 0.3659(3) 0.0319(14) Uani 1 1 d . . . . .
P1 P 0.24059(15) 0.11492(16) 0.12129(10) 0.0266(5) Uani 1 1 d . . . . .
P2 P -0.16312(15) 0.13524(16) 0.18845(10) 0.0264(5) Uani 1 1 d . . . . .
P3 P 0.20836(16) 0.61373(16) 0.31135(10) 0.0288(5) Uani 1 1 d . . . . .
P4 P 0.16943(16) 0.22981(15) 0.37647(10) 0.0266(5) Uani 1 1 d . . . . .
Cl1 Cl -0.01687(16) -0.07450(15) 0.08254(10) 0.0330(5) Uani 1 1 d . . . . .
Cl2 Cl -0.04774(15) 0.49029(16) 0.40962(10) 0.0355(5) Uani 1 1 d . . . . .
Cl3 Cl 0.63320(18) 0.3184(2) -0.06782(12) 0.0486(6) Uani 1 1 d . . . . .
Cl4 Cl 0.39739(15) 0.43686(17) -0.00305(12) 0.0421(6) Uani 1 1 d . . . . .
Cl5 Cl 0.5600(2) 0.3505(2) 0.10302(13) 0.0564(7) Uani 1 1 d . . . . .
Cl6 Cl 0.3900(2) 0.9202(2) 0.39239(13) 0.0556(7) Uani 1 1 d . . . . .
Cl7 Cl 0.43624(17) 1.10281(15) 0.50421(12) 0.0404(6) Uani 1 1 d . . . . .
Cl8 Cl 0.28773(19) 0.88587(18) 0.56047(12) 0.0458(6) Uani 1 1 d . . . . .
Zn1 Zn 0.03045(7) 0.07414(8) 0.09353(5) 0.0249(3) Uani 1 1 d . . . . .
Zn2 Zn 0.10882(8) 0.44631(8) 0.40399(5) 0.0264(3) Uani 1 1 d . . . . .
Zn3 Zn 0.55658(9) 0.39919(9) 0.00987(6) 0.0367(3) Uani 1 1 d . . . . .
Zn4 Zn 0.40223(9) 0.94380(9) 0.48618(6) 0.0353(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.300(11) . ?
C1 C2 1.455(13) . ?
C1 C10 1.517(11) . ?
C2 C3 1.368(13) . ?
C2 C11 1.427(12) . ?
C3 C4 1.420(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(14) . ?
C4 H4 0.9500 . ?
C5 C12 1.404(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.366(14) . ?
C6 C12 1.430(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.423(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.363(12) . ?
C8 H8 0.9500 . ?
C9 C11 1.415(13) . ?
C9 C10 1.484(11) . ?
C10 N2 1.269(12) . ?
C11 C12 1.404(13) . ?
C13 C14 1.376(13) . ?
C13 C18 1.396(12) . ?
C13 N1 1.423(11) . ?
C14 C15 1.398(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.417(13) . ?
C17 H17 0.9500 . ?
C18 P1 1.793(9) . ?
C19 C20 1.384(14) . ?
C19 C24 1.385(13) . ?
C19 P1 1.798(8) . ?
C20 C21 1.410(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(13) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.379(15) . ?
C25 C30 1.379(13) . ?
C25 P1 1.793(9) . ?
C26 C27 1.407(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.408(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.369(14) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.392(13) . ?
C31 C36 1.396(13) . ?
C31 N2 1.422(11) . ?
C32 C33 1.378(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(12) . ?
C35 H35 0.9500 . ?
C36 P2 1.805(8) . ?
C37 C38 1.379(14) . ?
C37 C42 1.387(13) . ?
C37 P2 1.800(9) . ?
C38 C39 1.415(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.334(19) . ?
C39 H39 0.9500 . ?
C40 C41 1.399(18) . ?
C40 H40 0.9500 . ?
C41 C42 1.404(16) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.368(14) . ?
C43 C44 1.378(13) . ?
C43 P2 1.809(9) . ?
C44 C45 1.397(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.366(18) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(18) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(17) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 N3 1.277(11) . ?
C49 C50 1.476(12) . ?
C49 C58 1.514(12) . ?
C50 C51 1.374(13) . ?
C50 C59 1.417(12) . ?
C51 C52 1.412(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.366(13) . ?
C52 H52 0.9500 . ?
C53 C60 1.407(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(14) . ?
C54 C60 1.422(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.398(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.376(12) . ?
C56 H56 0.9500 . ?
C57 C59 1.418(13) . ?
C57 C58 1.479(12) . ?
C58 N4 1.272(11) . ?
C59 C60 1.397(13) . ?
C61 C62 1.393(12) . ?
C61 C66 1.396(13) . ?
C61 N3 1.418(11) . ?
C62 C63 1.386(13) . ?
C62 H62 0.9500 . ?
C63 C64 1.371(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.360(14) . ?
C64 H64 0.9500 . ?
C65 C66 1.411(13) . ?
C65 H65 0.9500 . ?
C66 P3 1.798(9) . ?
C67 C72 1.388(15) . ?
C67 C68 1.408(15) . ?
C67 P3 1.805(9) . ?
C68 C69 1.380(16) . ?
C68 H68 0.9500 . ?
C69 C70 1.359(17) . ?
C69 H69 0.9500 . ?
C70 C71 1.386(16) . ?
C70 H70 0.9500 . ?
C71 C72 1.382(15) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.378(14) . ?
C73 C74 1.384(14) . ?
C73 P3 1.806(10) . ?
C74 C75 1.399(16) . ?
C74 H74 0.9500 . ?
C75 C76 1.383(18) . ?
C75 H75 0.9500 . ?
C76 C77 1.399(17) . ?
C76 H76 0.9500 . ?
C77 C78 1.365(16) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.373(13) . ?
C79 C84 1.398(12) . ?
C79 N4 1.428(11) . ?
C80 C81 1.388(13) . ?
C80 H80 0.9500 . ?
C81 C82 1.381(13) . ?
C81 H81 0.9500 . ?
C82 C83 1.383(13) . ?
C82 H82 0.9500 . ?
C83 C84 1.414(12) . ?
C83 H83 0.9500 . ?
C84 P4 1.792(9) . ?
C85 C90 1.388(13) . ?
C85 C86 1.395(13) . ?
C85 P4 1.796(9) . ?
C86 C87 1.373(14) . ?
C86 H86 0.9500 . ?
C87 C88 1.383(14) . ?
C87 H87 0.9500 . ?
C88 C89 1.397(15) . ?
C88 H88 0.9500 . ?
C89 C90 1.367(14) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.368(13) . ?
C91 C96 1.382(14) . ?
C91 P4 1.808(10) . ?
C92 C93 1.390(14) . ?
C92 H92 0.9500 . ?
C93 C94 1.372(16) . ?
C93 H93 0.9500 . ?
C94 C95 1.390(16) . ?
C94 H94 0.9500 . ?
C95 C96 1.391(15) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
N1 Zn1 2.205(7) . ?
N2 Zn1 2.165(7) . ?
N3 Zn2 2.172(7) . ?
N4 Zn2 2.227(7) . ?
O1 P1 1.500(6) . ?
O1 Zn1 2.014(5) . ?
O2 P2 1.493(6) . ?
O2 Zn1 2.056(6) . ?
O3 P3 1.499(6) . ?
O3 Zn2 2.052(6) . ?
O4 P4 1.501(6) . ?
O4 Zn2 2.011(6) . ?
Cl1 Zn1 2.226(2) . ?
Cl2 Zn2 2.234(2) . ?
Cl3 Zn3 2.209(3) . ?
Cl4 Zn3 2.341(2) . ?
Cl4 Zn3 2.382(3) 2_665 ?
Cl5 Zn3 2.213(3) . ?
Cl6 Zn4 2.206(3) . ?
Cl7 Zn4 2.347(2) . ?
Cl7 Zn4 2.381(2) 2_676 ?
Cl8 Zn4 2.209(3) . ?
Zn3 Cl4 2.382(3) 2_665 ?
Zn4 Cl7 2.381(2) 2_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 135.6(8) . . ?
N1 C1 C10 116.3(8) . . ?
C2 C1 C10 108.1(7) . . ?
C3 C2 C11 119.3(8) . . ?
C3 C2 C1 134.9(8) . . ?
C11 C2 C1 105.5(7) . . ?
C2 C3 C4 118.5(8) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 122.5(9) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C12 119.6(9) . . ?
C4 C5 H5 120.2 . . ?
C12 C5 H5 120.2 . . ?
C7 C6 C12 120.7(9) . . ?
C7 C6 H6 119.6 . . ?
C12 C6 H6 119.6 . . ?
C6 C7 C8 122.7(8) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C8 C7 118.0(9) . . ?
C9 C8 H8 121.0 . . ?
C7 C8 H8 121.0 . . ?
C8 C9 C11 119.6(8) . . ?
C8 C9 C10 134.7(9) . . ?
C11 C9 C10 105.7(7) . . ?
N2 C10 C9 135.9(8) . . ?
N2 C10 C1 117.8(7) . . ?
C9 C10 C1 106.3(7) . . ?
C12 C11 C9 123.7(8) . . ?
C12 C11 C2 121.9(9) . . ?
C9 C11 C2 114.3(8) . . ?
C11 C12 C5 118.0(8) . . ?
C11 C12 C6 115.2(9) . . ?
C5 C12 C6 126.8(9) . . ?
C14 C13 C18 121.0(8) . . ?
C14 C13 N1 119.9(7) . . ?
C18 C13 N1 119.0(8) . . ?
C13 C14 C15 119.6(8) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 120.3(9) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.7(8) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.1(8) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 117.7(8) . . ?
C13 C18 P1 119.9(6) . . ?
C17 C18 P1 122.3(7) . . ?
C20 C19 C24 120.2(8) . . ?
C20 C19 P1 117.2(7) . . ?
C24 C19 P1 122.5(7) . . ?
C19 C20 C21 119.9(9) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 118.9(9) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 C21 120.5(8) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.0(9) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 119.4(9) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C30 119.9(9) . . ?
C26 C25 P1 120.4(7) . . ?
C30 C25 P1 119.7(7) . . ?
C25 C26 C27 120.5(10) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 118.5(10) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C27 C28 C29 120.9(10) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 119.0(10) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C25 121.1(10) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C32 C31 C36 120.7(8) . . ?
C32 C31 N2 119.2(8) . . ?
C36 C31 N2 119.8(8) . . ?
C33 C32 C31 118.7(9) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C34 C33 C32 121.8(9) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 119.4(9) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.9(9) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 118.5(8) . . ?
C35 C36 P2 119.0(7) . . ?
C31 C36 P2 122.5(6) . . ?
C38 C37 C42 121.0(9) . . ?
C38 C37 P2 117.0(7) . . ?
C42 C37 P2 121.9(8) . . ?
C37 C38 C39 118.8(11) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C40 C39 C38 120.6(12) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 121.4(11) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C42 119.0(10) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C37 C42 C41 119.2(10) . . ?
C37 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C48 C43 C44 119.7(9) . . ?
C48 C43 P2 118.1(7) . . ?
C44 C43 P2 122.2(8) . . ?
C43 C44 C45 119.7(10) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.0(10) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.7(11) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 118.3(12) . . ?
C48 C47 H47 120.9 . . ?
C46 C47 H47 120.9 . . ?
C43 C48 C47 121.6(11) . . ?
C43 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
N3 C49 C50 135.3(8) . . ?
N3 C49 C58 117.5(8) . . ?
C50 C49 C58 107.2(7) . . ?
C51 C50 C59 119.2(8) . . ?
C51 C50 C49 135.1(8) . . ?
C59 C50 C49 105.6(7) . . ?
C50 C51 C52 118.4(8) . . ?
C50 C51 H51 120.8 . . ?
C52 C51 H51 120.8 . . ?
C53 C52 C51 122.6(9) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C52 C53 C60 120.1(8) . . ?
C52 C53 H53 119.9 . . ?
C60 C53 H53 119.9 . . ?
C55 C54 C60 120.7(8) . . ?
C55 C54 H54 119.7 . . ?
C60 C54 H54 119.7 . . ?
C54 C55 C56 122.3(8) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C57 C56 C55 118.6(9) . . ?
C57 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
C56 C57 C59 119.3(8) . . ?
C56 C57 C58 134.8(8) . . ?
C59 C57 C58 105.5(7) . . ?
N4 C58 C57 135.3(8) . . ?
N4 C58 C49 117.6(7) . . ?
C57 C58 C49 107.0(7) . . ?
C60 C59 C50 122.3(8) . . ?
C60 C59 C57 123.1(8) . . ?
C50 C59 C57 114.5(8) . . ?
C59 C60 C53 117.4(8) . . ?
C59 C60 C54 116.0(8) . . ?
C53 C60 C54 126.7(8) . . ?
C62 C61 C66 120.7(8) . . ?
C62 C61 N3 119.3(8) . . ?
C66 C61 N3 119.5(8) . . ?
C63 C62 C61 119.7(9) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C64 C63 C62 119.7(9) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C65 C64 C63 121.4(9) . . ?
C65 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C64 C65 C66 120.6(9) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C61 C66 C65 117.7(8) . . ?
C61 C66 P3 123.0(6) . . ?
C65 C66 P3 119.3(7) . . ?
C72 C67 C68 118.9(9) . . ?
C72 C67 P3 118.0(8) . . ?
C68 C67 P3 123.1(8) . . ?
C69 C68 C67 119.3(11) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C70 C69 C68 120.8(11) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C69 C70 C71 121.0(10) . . ?
C69 C70 H70 119.5 . . ?
C71 C70 H70 119.5 . . ?
C72 C71 C70 118.9(11) . . ?
C72 C71 H71 120.5 . . ?
C70 C71 H71 120.5 . . ?
C71 C72 C67 120.9(10) . . ?
C71 C72 H72 119.5 . . ?
C67 C72 H72 119.5 . . ?
C78 C73 C74 119.7(9) . . ?
C78 C73 P3 123.1(8) . . ?
C74 C73 P3 117.2(8) . . ?
C73 C74 C75 121.7(10) . . ?
C73 C74 H74 119.1 . . ?
C75 C74 H74 119.1 . . ?
C76 C75 C74 117.3(12) . . ?
C76 C75 H75 121.4 . . ?
C74 C75 H75 121.4 . . ?
C75 C76 C77 120.9(11) . . ?
C75 C76 H76 119.6 . . ?
C77 C76 H76 119.6 . . ?
C78 C77 C76 120.6(10) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C77 C78 C73 119.8(10) . . ?
C77 C78 H78 120.1 . . ?
C73 C78 H78 120.1 . . ?
C80 C79 C84 121.2(8) . . ?
C80 C79 N4 119.8(8) . . ?
C84 C79 N4 118.9(8) . . ?
C79 C80 C81 120.1(8) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C82 C81 C80 119.6(9) . . ?
C82 C81 H81 120.2 . . ?
C80 C81 H81 120.2 . . ?
C81 C82 C83 120.6(9) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 H82 119.7 . . ?
C82 C83 C84 120.1(8) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C79 C84 C83 117.7(8) . . ?
C79 C84 P4 121.2(7) . . ?
C83 C84 P4 121.1(7) . . ?
C90 C85 C86 119.5(8) . . ?
C90 C85 P4 122.8(7) . . ?
C86 C85 P4 117.7(7) . . ?
C87 C86 C85 120.4(9) . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C86 C87 C88 120.0(9) . . ?
C86 C87 H87 120.0 . . ?
C88 C87 H87 120.0 . . ?
C87 C88 C89 119.5(9) . . ?
C87 C88 H88 120.2 . . ?
C89 C88 H88 120.2 . . ?
C90 C89 C88 120.6(9) . . ?
C90 C89 H89 119.7 . . ?
C88 C89 H89 119.7 . . ?
C89 C90 C85 119.9(9) . . ?
C89 C90 H90 120.0 . . ?
C85 C90 H90 120.0 . . ?
C92 C91 C96 120.8(9) . . ?
C92 C91 P4 120.9(8) . . ?
C96 C91 P4 118.4(7) . . ?
C91 C92 C93 120.6(10) . . ?
C91 C92 H92 119.7 . . ?
C93 C92 H92 119.7 . . ?
C94 C93 C92 119.1(10) . . ?
C94 C93 H93 120.5 . . ?
C92 C93 H93 120.5 . . ?
C93 C94 C95 120.6(10) . . ?
C93 C94 H94 119.7 . . ?
C95 C94 H94 119.7 . . ?
C94 C95 C96 119.8(10) . . ?
C94 C95 H95 120.1 . . ?
C96 C95 H95 120.1 . . ?
C91 C96 C95 119.0(9) . . ?
C91 C96 H96 120.5 . . ?
C95 C96 H96 120.5 . . ?
C1 N1 C13 119.7(7) . . ?
C1 N1 Zn1 113.2(5) . . ?
C13 N1 Zn1 127.1(5) . . ?
C10 N2 C31 123.5(7) . . ?
C10 N2 Zn1 115.0(5) . . ?
C31 N2 Zn1 121.5(5) . . ?
C49 N3 C61 123.1(7) . . ?
C49 N3 Zn2 114.4(6) . . ?
C61 N3 Zn2 122.5(5) . . ?
C58 N4 C79 119.4(7) . . ?
C58 N4 Zn2 112.4(6) . . ?
C79 N4 Zn2 128.1(5) . . ?
P1 O1 Zn1 127.8(4) . . ?
P2 O2 Zn1 129.3(3) . . ?
P3 O3 Zn2 130.0(4) . . ?
P4 O4 Zn2 130.1(4) . . ?
O1 P1 C18 110.6(4) . . ?
O1 P1 C25 112.2(4) . . ?
C18 P1 C25 107.7(4) . . ?
O1 P1 C19 108.7(4) . . ?
C18 P1 C19 107.6(4) . . ?
C25 P1 C19 110.0(4) . . ?
O2 P2 C37 110.7(4) . . ?
O2 P2 C36 113.0(4) . . ?
C37 P2 C36 104.8(4) . . ?
O2 P2 C43 111.5(4) . . ?
C37 P2 C43 108.7(4) . . ?
C36 P2 C43 107.7(4) . . ?
O3 P3 C66 113.0(4) . . ?
O3 P3 C67 110.5(4) . . ?
C66 P3 C67 105.0(4) . . ?
O3 P3 C73 111.8(4) . . ?
C66 P3 C73 108.2(4) . . ?
C67 P3 C73 108.1(4) . . ?
O4 P4 C84 110.5(4) . . ?
O4 P4 C85 109.1(4) . . ?
C84 P4 C85 106.5(4) . . ?
O4 P4 C91 112.5(4) . . ?
C84 P4 C91 107.8(4) . . ?
C85 P4 C91 110.2(4) . . ?
Zn3 Cl4 Zn3 88.25(9) . 2_665 ?
Zn4 Cl7 Zn4 89.29(8) . 2_676 ?
O1 Zn1 O2 92.2(2) . . ?
O1 Zn1 N2 151.1(3) . . ?
O2 Zn1 N2 82.2(2) . . ?
O1 Zn1 N1 85.7(2) . . ?
O2 Zn1 N1 127.4(3) . . ?
N2 Zn1 N1 75.8(2) . . ?
O1 Zn1 Cl1 103.20(19) . . ?
O2 Zn1 Cl1 106.96(18) . . ?
N2 Zn1 Cl1 105.5(2) . . ?
N1 Zn1 Cl1 124.7(2) . . ?
O4 Zn2 O3 92.5(2) . . ?
O4 Zn2 N3 150.5(3) . . ?
O3 Zn2 N3 82.3(3) . . ?
O4 Zn2 N4 85.0(2) . . ?
O3 Zn2 N4 127.3(2) . . ?
N3 Zn2 N4 75.5(3) . . ?
O4 Zn2 Cl2 102.44(19) . . ?
O3 Zn2 Cl2 106.33(18) . . ?
N3 Zn2 Cl2 106.89(19) . . ?
N4 Zn2 Cl2 125.66(19) . . ?
Cl3 Zn3 Cl5 120.95(12) . . ?
Cl3 Zn3 Cl4 109.24(11) . . ?
Cl5 Zn3 Cl4 112.52(11) . . ?
Cl3 Zn3 Cl4 112.59(11) . 2_665 ?
Cl5 Zn3 Cl4 105.92(12) . 2_665 ?
Cl4 Zn3 Cl4 91.76(9) . 2_665 ?
Cl6 Zn4 Cl8 119.36(12) . . ?
Cl6 Zn4 Cl7 113.46(12) . . ?
Cl8 Zn4 Cl7 109.84(10) . . ?
Cl6 Zn4 Cl7 107.33(11) . 2_676 ?
Cl8 Zn4 Cl7 112.47(10) . 2_676 ?
Cl7 Zn4 Cl7 90.71(8) . 2_676 ?

_refine_diff_density_max         1.150
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1836109'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-06-21 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            'C48 H34 N2 O2 P2'
_chemical_formula_weight         732.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.3124(2)
_cell_length_b                   10.1962(5)
_cell_length_c                   22.7502(8)
_cell_angle_alpha                83.207(3)
_cell_angle_beta                 81.011(3)
_cell_angle_gamma                80.319(3)
_cell_volume                     1868.99(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7174
_cell_measurement_theta_min      3.9440
_cell_measurement_theta_max      62.7450

_exptl_crystal_description       'transparent prism'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.166
_exptl_absorpt_coefficient_mu    1.397
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_reflns_number            14327
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.952
_diffrn_reflns_theta_max         62.802
_diffrn_reflns_theta_full        62.803
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             5943
_reflns_number_gt                5525
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR92 (Giacovazzo et al., 1994)'
_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)+(0.0412P)²+5.2396P] 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_number_reflns         5943
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1717
_refine_ls_wR_factor_gt          0.1701
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_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
C1 C 0.4357(4) 0.5786(4) 0.25849(15) 0.0240(8) Uani 1 1 d . . . . .
C2 C 0.4092(4) 0.7161(4) 0.27616(16) 0.0253(8) Uani 1 1 d . . . . .
C3 C 0.4454(5) 0.8369(4) 0.24810(18) 0.0329(9) Uani 1 1 d . . . . .
H3 H 0.4948 0.8441 0.2075 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4076(6) 0.9495(4) 0.28090(19) 0.0386(10) Uani 1 1 d . . . . .
H4 H 0.4318 1.0333 0.2617 0.046 Uiso 1 1 calc R U . . .
C5 C 0.3377(6) 0.9427(4) 0.33909(19) 0.0392(10) Uani 1 1 d . . . . .
H5 H 0.3168 1.0208 0.3598 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2240(6) 0.7992(4) 0.42934(19) 0.0413(10) Uani 1 1 d . . . . .
H6 H 0.1964 0.8714 0.4537 0.050 Uiso 1 1 calc R U . . .
C7 C 0.1937(6) 0.6733(4) 0.45288(18) 0.0405(10) Uani 1 1 d . . . . .
H7 H 0.1435 0.6610 0.4932 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2352(5) 0.5622(4) 0.41887(17) 0.0344(9) Uani 1 1 d . . . . .
H8 H 0.2145 0.4762 0.4362 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3055(5) 0.5804(4) 0.36068(16) 0.0251(8) Uani 1 1 d . . . . .
C10 C 0.3743(4) 0.4908(4) 0.31297(16) 0.0240(8) Uani 1 1 d . . . . .
C11 C 0.3343(5) 0.7096(4) 0.33622(16) 0.0260(8) Uani 1 1 d . . . . .
C12 C 0.2955(5) 0.8213(4) 0.36931(18) 0.0330(9) Uani 1 1 d . . . . .
C13 C 0.5669(5) 0.6092(4) 0.16135(16) 0.0303(8) Uani 1 1 d . . . . .
C14 C 0.7239(5) 0.6433(5) 0.15954(19) 0.0379(10) Uani 1 1 d . . . . .
H14 H 0.7828 0.6147 0.1925 0.046 Uiso 1 1 calc R U . . .
C15 C 0.7941(5) 0.7172(5) 0.1112(2) 0.0442(11) Uani 1 1 d . . . . .
H15 H 0.8999 0.7409 0.1111 0.053 Uiso 1 1 calc R U . . .
C16 C 0.7112(6) 0.7578(5) 0.0621(2) 0.0464(11) Uani 1 1 d . . . . .
H16 H 0.7603 0.8084 0.0283 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5563(5) 0.7239(5) 0.06267(19) 0.0402(10) Uani 1 1 d . . . . .
H17 H 0.5000 0.7515 0.0290 0.048 Uiso 1 1 calc R U . . .
C18 C 0.4811(5) 0.6495(4) 0.11200(17) 0.0303(8) Uani 1 1 d . . . . .
C19 C 0.2121(5) 0.6652(4) 0.04422(18) 0.0342(9) Uani 1 1 d . . . . .
C20 C 0.1766(6) 0.8025(5) 0.0267(2) 0.0443(11) Uani 1 1 d . . . . .
H20 H 0.1899 0.8659 0.0523 0.053 Uiso 1 1 calc R U . . .
C21 C 0.1224(6) 0.8451(5) -0.0276(2) 0.0521(12) Uani 1 1 d . . . . .
H21 H 0.1012 0.9381 -0.0398 0.063 Uiso 1 1 calc R U . . .
C22 C 0.0987(6) 0.7535(6) -0.0645(2) 0.0514(13) Uani 1 1 d . . . . .
H22 H 0.0582 0.7835 -0.1014 0.062 Uiso 1 1 calc R U . . .
C23 C 0.1339(6) 0.6194(5) -0.04778(19) 0.0451(11) Uani 1 1 d . . . . .
H23 H 0.1188 0.5564 -0.0732 0.054 Uiso 1 1 calc R U . . .
C24 C 0.1914(5) 0.5755(5) 0.00629(19) 0.0376(10) Uani 1 1 d . . . . .
H24 H 0.2169 0.4823 0.0173 0.045 Uiso 1 1 calc R U . . .
C25 C 0.2828(5) 0.4364(4) 0.13072(17) 0.0314(9) Uani 1 1 d . . . . .
C26 C 0.1642(5) 0.3865(5) 0.1732(2) 0.0422(10) Uani 1 1 d . . . . .
H26 H 0.0820 0.4461 0.1948 0.051 Uiso 1 1 calc R U . . .
C27 C 0.1655(6) 0.2494(5) 0.1843(2) 0.0520(12) Uani 1 1 d . . . . .
H27 H 0.0847 0.2151 0.2137 0.062 Uiso 1 1 calc R U . . .
C28 C 0.2835(6) 0.1636(5) 0.1528(2) 0.0496(12) Uani 1 1 d . . . . .
H28 H 0.2826 0.0700 0.1598 0.059 Uiso 1 1 calc R U . . .
C29 C 0.4045(6) 0.2128(5) 0.1109(2) 0.0477(11) Uani 1 1 d . . . . .
H29 H 0.4872 0.1530 0.0897 0.057 Uiso 1 1 calc R U . . .
C30 C 0.4039(5) 0.3492(5) 0.1000(2) 0.0415(10) Uani 1 1 d . . . . .
H30 H 0.4867 0.3831 0.0714 0.050 Uiso 1 1 calc R U . . .
C31 C 0.3577(4) 0.2857(3) 0.36709(16) 0.0238(8) Uani 1 1 d . . . . .
C32 C 0.1945(5) 0.2673(4) 0.38639(18) 0.0314(9) Uani 1 1 d . . . . .
H32 H 0.1112 0.3070 0.3628 0.038 Uiso 1 1 calc R U . . .
C33 C 0.1529(5) 0.1916(4) 0.43953(19) 0.0331(9) Uani 1 1 d . . . . .
H33 H 0.0416 0.1788 0.4519 0.040 Uiso 1 1 calc R U . . .
C34 C 0.2729(5) 0.1345(4) 0.47479(18) 0.0315(9) Uani 1 1 d . . . . .
H34 H 0.2438 0.0859 0.5122 0.038 Uiso 1 1 calc R U . . .
C35 C 0.4361(5) 0.1490(4) 0.45479(16) 0.0270(8) Uani 1 1 d . . . . .
H35 H 0.5187 0.1095 0.4787 0.032 Uiso 1 1 calc R U . . .
C36 C 0.4812(4) 0.2205(3) 0.40027(16) 0.0222(7) Uani 1 1 d . . . . .
C37 C 0.7727(4) 0.1393(4) 0.31170(17) 0.0270(8) Uani 1 1 d . . . . .
C38 C 0.8965(5) 0.0288(4) 0.3165(2) 0.0369(9) Uani 1 1 d . . . . .
H38 H 0.9405 0.0047 0.3530 0.044 Uiso 1 1 calc R U . . .
C39 C 0.9555(6) -0.0460(4) 0.2684(2) 0.0449(11) Uani 1 1 d . . . . .
H39 H 1.0412 -0.1198 0.2719 0.054 Uiso 1 1 calc R U . . .
C40 C 0.8902(6) -0.0134(5) 0.2157(2) 0.0494(12) Uani 1 1 d . . . . .
H40 H 0.9281 -0.0663 0.1831 0.059 Uiso 1 1 calc R U . . .
C41 C 0.7685(6) 0.0970(6) 0.2103(2) 0.0484(12) Uani 1 1 d . . . . .
H41 H 0.7242 0.1197 0.1737 0.058 Uiso 1 1 calc R U . . .
C42 C 0.7107(5) 0.1747(5) 0.25748(17) 0.0352(9) Uani 1 1 d . . . . .
H42 H 0.6296 0.2515 0.2529 0.042 Uiso 1 1 calc R U . . .
C43 C 0.7325(4) 0.3957(4) 0.36575(16) 0.0261(8) Uani 1 1 d . . . . .
C44 C 0.6674(5) 0.4764(4) 0.4113(2) 0.0384(10) Uani 1 1 d . . . . .
H44 H 0.6000 0.4427 0.4455 0.046 Uiso 1 1 calc R U . . .
C45 C 0.7007(7) 0.6067(5) 0.4071(2) 0.0509(12) Uani 1 1 d . . . . .
H45 H 0.6541 0.6626 0.4379 0.061 Uiso 1 1 calc R U . . .
C46 C 0.8013(7) 0.6546(5) 0.3580(2) 0.0518(13) Uani 1 1 d . . . . .
H46 H 0.8254 0.7431 0.3554 0.062 Uiso 1 1 calc R U . . .
C47 C 0.8670(6) 0.5743(5) 0.3128(2) 0.0454(11) Uani 1 1 d . . . . .
H47 H 0.9366 0.6076 0.2792 0.054 Uiso 1 1 calc R U . . .
C48 C 0.8317(5) 0.4447(4) 0.31628(19) 0.0353(9) Uani 1 1 d . . . . .
H48 H 0.8756 0.3901 0.2847 0.042 Uiso 1 1 calc R U . . .
N1 N 0.5007(4) 0.5279(3) 0.21005(13) 0.0275(7) Uani 1 1 d . . . . .
N2 N 0.4013(4) 0.3638(3) 0.31349(13) 0.0252(7) Uani 1 1 d . . . . .
O1 O 0.1563(3) 0.6879(3) 0.16457(13) 0.0399(7) Uani 1 1 d . . . . .
O2 O 0.7894(3) 0.1513(3) 0.42897(11) 0.0293(6) Uani 1 1 d . . . . .
P1 P 0.27208(12) 0.61645(11) 0.11814(4) 0.0304(3) Uani 1 1 d . . . . .
P2 P 0.70145(11) 0.22193(9) 0.37932(4) 0.0226(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.276(5) . ?
C1 C2 1.475(5) . ?
C1 C10 1.513(5) . ?
C2 C3 1.376(5) . ?
C2 C11 1.409(5) . ?
C3 C4 1.408(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.359(6) . ?
C4 H4 0.9500 . ?
C5 C12 1.414(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(6) . ?
C6 C12 1.410(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.412(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.366(5) . ?
C8 H8 0.9500 . ?
C9 C11 1.412(5) . ?
C9 C10 1.484(5) . ?
C10 N2 1.276(5) . ?
C11 C12 1.404(5) . ?
C13 C14 1.399(6) . ?
C13 N1 1.401(5) . ?
C13 C18 1.408(5) . ?
C14 C15 1.367(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(6) . ?
C17 H17 0.9500 . ?
C18 P1 1.806(4) . ?
C19 C24 1.377(6) . ?
C19 C20 1.404(6) . ?
C19 P1 1.818(4) . ?
C20 C21 1.379(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.386(6) . ?
C25 C26 1.386(6) . ?
C25 P1 1.813(4) . ?
C26 C27 1.390(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.396(5) . ?
C31 C36 1.400(5) . ?
C31 N2 1.407(5) . ?
C32 C33 1.384(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(5) . ?
C35 H35 0.9500 . ?
C36 P2 1.820(3) . ?
C37 C42 1.396(6) . ?
C37 C38 1.398(6) . ?
C37 P2 1.812(4) . ?
C38 C39 1.386(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.382(6) . ?
C43 C44 1.386(6) . ?
C43 P2 1.817(4) . ?
C44 C45 1.391(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
O1 P1 1.484(3) . ?
O2 P2 1.489(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 132.6(3) . . ?
N1 C1 C10 120.6(3) . . ?
C2 C1 C10 106.7(3) . . ?
C3 C2 C11 119.1(3) . . ?
C3 C2 C1 134.5(4) . . ?
C11 C2 C1 106.4(3) . . ?
C2 C3 C4 118.5(4) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 122.3(4) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C12 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C12 C5 H5 119.5 . . ?
C7 C6 C12 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C12 C6 H6 119.8 . . ?
C6 C7 C8 122.0(4) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C9 C8 C7 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C11 119.1(3) . . ?
C8 C9 C10 134.9(3) . . ?
C11 C9 C10 105.8(3) . . ?
N2 C10 C9 132.0(3) . . ?
N2 C10 C1 120.8(3) . . ?
C9 C10 C1 106.8(3) . . ?
C12 C11 C2 122.9(3) . . ?
C12 C11 C9 122.9(3) . . ?
C2 C11 C9 114.2(3) . . ?
C11 C12 C6 116.6(4) . . ?
C11 C12 C5 116.1(4) . . ?
C6 C12 C5 127.2(4) . . ?
C14 C13 N1 120.2(4) . . ?
C14 C13 C18 119.4(4) . . ?
N1 C13 C18 120.2(3) . . ?
C15 C14 C13 121.2(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.3(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 118.4(4) . . ?
C17 C18 P1 123.0(3) . . ?
C13 C18 P1 118.3(3) . . ?
C24 C19 C20 118.8(4) . . ?
C24 C19 P1 123.7(3) . . ?
C20 C19 P1 117.4(3) . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.5(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.9(4) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C30 C25 C26 119.8(4) . . ?
C30 C25 P1 122.6(3) . . ?
C26 C25 P1 117.5(3) . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.4(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 120.1(4) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C32 C31 C36 119.3(3) . . ?
C32 C31 N2 121.2(3) . . ?
C36 C31 N2 119.4(3) . . ?
C33 C32 C31 120.7(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 119.2(4) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 121.3(4) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 118.9(3) . . ?
C35 C36 P2 115.4(3) . . ?
C31 C36 P2 125.7(3) . . ?
C42 C37 C38 119.1(4) . . ?
C42 C37 P2 125.4(3) . . ?
C38 C37 P2 115.5(3) . . ?
C39 C38 C37 120.7(4) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 120.1(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 119.7(4) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 121.0(4) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C37 119.5(4) . . ?
C41 C42 H42 120.3 . . ?
C37 C42 H42 120.3 . . ?
C48 C43 C44 119.8(4) . . ?
C48 C43 P2 123.2(3) . . ?
C44 C43 P2 116.6(3) . . ?
C43 C44 C45 120.1(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 119.9(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 120.1(4) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C48 120.3(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 119.8(4) . . ?
C43 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C1 N1 C13 119.8(3) . . ?
C10 N2 C31 118.9(3) . . ?
O1 P1 C18 113.73(18) . . ?
O1 P1 C25 112.87(18) . . ?
C18 P1 C25 106.29(18) . . ?
O1 P1 C19 111.49(18) . . ?
C18 P1 C19 105.33(18) . . ?
C25 P1 C19 106.56(19) . . ?
O2 P2 C37 110.08(17) . . ?
O2 P2 C43 111.14(16) . . ?
C37 P2 C43 109.67(17) . . ?
O2 P2 C36 108.97(16) . . ?
C37 P2 C36 109.62(16) . . ?
C43 P2 C36 107.32(16) . . ?

_refine_diff_density_max         0.443
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_shelx_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 1836107'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H40 Cl10 N2 O2 P2 Pd Zn'
_chemical_formula_weight         1301.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.9857(3)
_cell_length_b                   13.5115(1)
_cell_length_c                   17.3601(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.692(1)
_cell_angle_gamma                90
_cell_volume                     5329.36(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    22839
_cell_measurement_theta_min      3.2420
_cell_measurement_theta_max      62.6570

_exptl_crystal_description       'transparent block'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.246
_exptl_absorpt_coefficient_mu    8.798
_shelx_estimated_absorpt_T_min   0.124
_shelx_estimated_absorpt_T_max   0.221
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_reflns_number            42926
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.806
_diffrn_reflns_theta_max         62.776
_diffrn_reflns_theta_full        62.776
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8534
_reflns_number_gt                8274
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR92 (Giacovazzo et al., 1994)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0781P)²+58.9210P] 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_number_reflns         8534
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.1962
_refine_ls_wR_factor_gt          0.1954
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_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
C1 C 0.2028(3) 0.3907(5) 0.8890(4) 0.0190(14) Uani 1 1 d . . . . .
C2 C 0.1520(3) 0.4464(5) 0.8961(4) 0.0210(15) Uani 1 1 d . . . . .
C3 C 0.0933(3) 0.4253(6) 0.8820(5) 0.0275(17) Uani 1 1 d . . . . .
H3 H 0.077444 0.362539 0.861743 0.033 Uiso 1 1 calc R U . . .
C4 C 0.0574(3) 0.5005(6) 0.8988(6) 0.0343(19) Uani 1 1 d . . . . .
H4 H 0.016720 0.487522 0.888719 0.041 Uiso 1 1 calc R U . . .
C5 C 0.0793(3) 0.5898(6) 0.9288(6) 0.0353(19) Uani 1 1 d . . . . .
H5 H 0.053612 0.637104 0.940083 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1678(4) 0.7040(7) 0.9758(6) 0.039(2) Uani 1 1 d . . . . .
H6 H 0.146100 0.755913 0.989840 0.047 Uiso 1 1 calc R U . . .
C7 C 0.2267(4) 0.7170(6) 0.9869(6) 0.039(2) Uani 1 1 d . . . . .
H7 H 0.244774 0.778109 1.008155 0.046 Uiso 1 1 calc R U . . .
C8 C 0.2613(3) 0.6418(6) 0.9674(5) 0.0333(18) Uani 1 1 d . . . . .
H8 H 0.302003 0.651807 0.975393 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2344(3) 0.5543(6) 0.9367(4) 0.0230(15) Uani 1 1 d . . . . .
C10 C 0.2541(3) 0.4592(5) 0.9132(4) 0.0196(14) Uani 1 1 d . . . . .
C11 C 0.1742(3) 0.5414(5) 0.9262(4) 0.0227(15) Uani 1 1 d . . . . .
C12 C 0.1391(3) 0.6155(6) 0.9440(5) 0.0288(17) Uani 1 1 d . . . . .
C13 C 0.1618(3) 0.2361(5) 0.8451(5) 0.0202(15) Uani 1 1 d . . . . .
C14 C 0.1518(3) 0.1790(6) 0.9059(5) 0.0279(16) Uani 1 1 d . . . . .
H14 H 0.179385 0.179132 0.959296 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1008(4) 0.1211(6) 0.8880(5) 0.0310(18) Uani 1 1 d . . . . .
H15 H 0.092976 0.083454 0.929597 0.037 Uiso 1 1 calc R U . . .
C16 C 0.0620(4) 0.1189(6) 0.8100(5) 0.0346(19) Uani 1 1 d . . . . .
H16 H 0.026739 0.081615 0.798253 0.042 Uiso 1 1 calc R U . . .
C17 C 0.0743(3) 0.1712(5) 0.7483(5) 0.0251(16) Uani 1 1 d . . . . .
H17 H 0.048344 0.166308 0.694060 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1245(3) 0.2309(5) 0.7650(5) 0.0206(15) Uani 1 1 d . . . . .
C19 C 0.1920(3) 0.2197(6) 0.6548(5) 0.0247(16) Uani 1 1 d . . . . .
C20 C 0.2403(4) 0.2646(7) 0.6398(6) 0.040(2) Uani 1 1 d . . . . .
H20 H 0.246234 0.333995 0.646555 0.048 Uiso 1 1 calc R U . . .
C21 C 0.2786(4) 0.2081(8) 0.6156(7) 0.051(3) Uani 1 1 d . . . . .
H21 H 0.311385 0.238224 0.605663 0.062 Uiso 1 1 calc R U . . .
C22 C 0.2700(4) 0.1082(8) 0.6055(6) 0.046(2) Uani 1 1 d . . . . .
H22 H 0.297131 0.070066 0.588249 0.055 Uiso 1 1 calc R U . . .
C23 C 0.2233(4) 0.0616(7) 0.6197(5) 0.0360(19) Uani 1 1 d . . . . .
H23 H 0.217805 -0.007863 0.612504 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1841(3) 0.1194(6) 0.6451(5) 0.0318(18) Uani 1 1 d . . . . .
H24 H 0.151676 0.088924 0.655852 0.038 Uiso 1 1 calc R U . . .
C25 C 0.0737(3) 0.3015(6) 0.5993(5) 0.0250(16) Uani 1 1 d . . . . .
C26 C 0.0602(3) 0.2377(6) 0.5336(5) 0.0309(18) Uani 1 1 d . . . . .
H26 H 0.086774 0.186138 0.532097 0.037 Uiso 1 1 calc R U . . .
C27 C 0.0087(4) 0.2484(7) 0.4709(5) 0.0347(19) Uani 1 1 d . . . . .
H27 H -0.000099 0.204765 0.425653 0.042 Uiso 1 1 calc R U . . .
C28 C -0.0306(4) 0.3222(7) 0.4728(5) 0.036(2) Uani 1 1 d . . . . .
H28 H -0.066914 0.328473 0.429923 0.043 Uiso 1 1 calc R U . . .
C29 C -0.0166(4) 0.3862(8) 0.5371(7) 0.051(3) Uani 1 1 d . . . . .
H29 H -0.043067 0.438093 0.538180 0.061 Uiso 1 1 calc R U . . .
C30 C 0.0351(4) 0.3765(6) 0.6002(6) 0.044(2) Uani 1 1 d . . . . .
H30 H 0.044175 0.421599 0.644546 0.053 Uiso 1 1 calc R U . . .
C31 C 0.3544(3) 0.4885(6) 0.9323(5) 0.0239(15) Uani 1 1 d . . . . .
C32 C 0.3925(3) 0.4823(6) 1.0106(5) 0.0299(17) Uani 1 1 d . . . . .
H32 H 0.385983 0.434263 1.046823 0.036 Uiso 1 1 calc R U . . .
C33 C 0.4405(3) 0.5461(7) 1.0370(5) 0.0337(19) Uani 1 1 d . . . . .
H33 H 0.466064 0.543314 1.091547 0.040 Uiso 1 1 calc R U . . .
C34 C 0.4505(3) 0.6131(6) 0.9835(5) 0.0303(17) Uani 1 1 d . . . . .
H34 H 0.483267 0.656579 1.001537 0.036 Uiso 1 1 calc R U . . .
C35 C 0.4142(3) 0.6186(6) 0.9046(5) 0.0296(17) Uani 1 1 d . . . . .
H35 H 0.422496 0.664535 0.868311 0.035 Uiso 1 1 calc R U . . .
C36 C 0.3641(3) 0.5554(6) 0.8767(5) 0.0234(15) Uani 1 1 d . . . . .
C37 C 0.3562(3) 0.4882(6) 0.7148(5) 0.0273(16) Uani 1 1 d . . . . .
C38 C 0.4078(4) 0.4361(7) 0.7529(6) 0.038(2) Uani 1 1 d . . . . .
H38 H 0.425404 0.439149 0.810222 0.045 Uiso 1 1 calc R U . . .
C39 C 0.4331(4) 0.3799(8) 0.7063(6) 0.048(2) Uani 1 1 d . . . . .
H39 H 0.468886 0.345728 0.731651 0.058 Uiso 1 1 calc R U . . .
C40 C 0.4064(4) 0.3731(7) 0.6231(6) 0.045(2) Uani 1 1 d . . . . .
H40 H 0.423825 0.333576 0.591714 0.054 Uiso 1 1 calc R U . . .
C41 C 0.3550(4) 0.4231(8) 0.5855(6) 0.044(2) Uani 1 1 d . . . . .
H41 H 0.336784 0.417931 0.528366 0.053 Uiso 1 1 calc R U . . .
C42 C 0.3299(4) 0.4812(7) 0.6317(5) 0.0361(19) Uani 1 1 d . . . . .
H42 H 0.294541 0.516252 0.605918 0.043 Uiso 1 1 calc R U . . .
C43 C 0.3258(3) 0.6900(6) 0.7420(5) 0.0311(17) Uani 1 1 d . . . . .
C44 C 0.2906(4) 0.7593(7) 0.7631(6) 0.045(2) Uani 1 1 d . . . . .
H44 H 0.262475 0.738836 0.787971 0.054 Uiso 1 1 calc R U . . .
C45 C 0.2966(5) 0.8581(8) 0.7478(8) 0.061(3) Uani 1 1 d . . . . .
H45 H 0.272494 0.905716 0.762071 0.073 Uiso 1 1 calc R U . . .
C46 C 0.3371(5) 0.8882(8) 0.7120(8) 0.069(4) Uani 1 1 d . . . . .
H46 H 0.341306 0.956674 0.702836 0.083 Uiso 1 1 calc R U . . .
C47 C 0.3714(5) 0.8207(9) 0.6892(8) 0.061(3) Uani 1 1 d . . . . .
H47 H 0.398826 0.842443 0.663716 0.073 Uiso 1 1 calc R U . . .
C48 C 0.3661(4) 0.7195(8) 0.7035(6) 0.047(2) Uani 1 1 d . . . . .
H48 H 0.389339 0.671995 0.687342 0.057 Uiso 1 1 calc R U . . .
N1 N 0.2112(3) 0.3035(4) 0.8681(4) 0.0195(12) Uani 1 1 d . . . . .
N2 N 0.3036(2) 0.4253(5) 0.9111(4) 0.0226(13) Uani 1 1 d . . . . .
O1 O 0.1649(3) 0.3955(4) 0.7118(3) 0.0325(13) Uani 1 1 d . . . . .
O2 O 0.2581(2) 0.5353(4) 0.7587(3) 0.0311(12) Uani 1 1 d . . . . .
P1 P 0.14082(8) 0.29517(13) 0.68384(11) 0.0210(4) Uani 1 1 d . . . . .
P2 P 0.32060(8) 0.56380(15) 0.77067(12) 0.0249(4) Uani 1 1 d . . . . .
Cl1 Cl 0.28332(9) 0.11283(14) 0.85369(13) 0.0358(5) Uani 1 1 d . . . . .
Cl2 Cl 0.39737(8) 0.25854(17) 0.91960(14) 0.0399(5) Uani 1 1 d . . . . .
Cl3 Cl 0.17350(8) 0.54374(14) 0.55460(11) 0.0315(4) Uani 1 1 d . . . . .
Cl4 Cl 0.11972(11) 0.62411(19) 0.73268(14) 0.0511(6) Uani 1 1 d . . . . .
Zn1 Zn 0.17668(4) 0.53326(7) 0.68338(6) 0.0213(2) Uani 1 1 d . . . . .
Pd1 Pd 0.29825(2) 0.27590(4) 0.88467(3) 0.02155(18) Uani 1 1 d . . . . .
C49 C 0.8738(6) 0.3723(10) 0.7283(10) 0.080(4) Uani 1 1 d . . . . .
H49A H 0.854872 0.430578 0.695774 0.096 Uiso 1 1 calc R U . . .
H49B H 0.848206 0.313971 0.708549 0.096 Uiso 1 1 calc R U . . .
Cl5 Cl 0.88350(17) 0.3930(3) 0.8324(3) 0.0902(11) Uani 1 1 d . . . . .
Cl6 Cl 0.94404(17) 0.3517(3) 0.7180(3) 0.0929(12) Uani 1 1 d . . . . .
C50 C 0.5960(4) 0.4458(8) 0.5489(7) 0.051(3) Uani 1 1 d . . . . .
H50A H 0.620520 0.494126 0.588077 0.062 Uiso 1 1 calc R U . . .
H50B H 0.575437 0.481685 0.497951 0.062 Uiso 1 1 calc R U . . .
Cl7 Cl 0.64186(11) 0.3546(2) 0.52846(18) 0.0578(6) Uani 1 1 d . . . . .
Cl8 Cl 0.54364(11) 0.3956(2) 0.58868(18) 0.0616(7) Uani 1 1 d . . . . .
C51 C 0.4492(6) 0.3765(14) 0.2920(7) 0.091(5) Uani 1 1 d . . . . .
H51A H 0.416628 0.330060 0.289088 0.110 Uiso 1 1 calc R U . . .
H51B H 0.438127 0.442262 0.307764 0.110 Uiso 1 1 calc R U . . .
Cl9 Cl 0.51337(11) 0.3355(3) 0.36675(16) 0.0709(9) Uani 1 1 d . . . . .
Cl10 Cl 0.45798(18) 0.3849(3) 0.19822(19) 0.0928(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.268(9) . ?
C1 C2 1.470(9) . ?
C1 C10 1.489(10) . ?
C2 C3 1.379(10) . ?
C2 C11 1.422(11) . ?
C3 C4 1.422(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.353(12) . ?
C4 H4 0.9500 . ?
C5 C12 1.417(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(13) . ?
C6 C12 1.401(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.421(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.370(11) . ?
C8 H8 0.9500 . ?
C9 C11 1.409(10) . ?
C9 C10 1.471(10) . ?
C10 N2 1.283(9) . ?
C11 C12 1.404(11) . ?
C13 C14 1.389(11) . ?
C13 C18 1.395(11) . ?
C13 N1 1.444(9) . ?
C14 C15 1.401(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(10) . ?
C17 H17 0.9500 . ?
C18 P1 1.801(7) . ?
C19 C24 1.370(12) . ?
C19 C20 1.405(12) . ?
C19 P1 1.788(8) . ?
C20 C21 1.359(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.368(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.378(11) . ?
C25 C26 1.382(12) . ?
C25 P1 1.799(8) . ?
C26 C27 1.369(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.373(13) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.376(11) . ?
C31 C36 1.394(11) . ?
C31 N2 1.437(10) . ?
C32 C33 1.394(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.427(10) . ?
C35 H35 0.9500 . ?
C36 P2 1.805(8) . ?
C37 C42 1.379(12) . ?
C37 C38 1.393(12) . ?
C37 P2 1.801(8) . ?
C38 C39 1.382(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.373(15) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(13) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.388(13) . ?
C43 C48 1.396(13) . ?
C43 P2 1.792(8) . ?
C44 C45 1.377(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.371(19) . ?
C45 H45 0.9500 . ?
C46 C47 1.368(19) . ?
C46 H46 0.9500 . ?
C47 C48 1.403(15) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
N1 Pd1 2.049(6) . ?
N2 Pd1 2.065(6) . ?
O1 P1 1.492(5) . ?
O1 Zn1 1.969(5) . ?
O2 P2 1.496(5) . ?
O2 Zn1 1.972(5) . ?
Cl1 Pd1 2.269(2) . ?
Cl2 Pd1 2.2695(18) . ?
Cl3 Zn1 2.217(2) . ?
Cl4 Zn1 2.203(2) . ?
C49 Cl5 1.769(17) . ?
C49 Cl6 1.773(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 Cl8 1.752(10) . ?
C50 Cl7 1.761(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 Cl10 1.712(14) . ?
C51 Cl9 1.755(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 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
N1 C1 C2 135.4(7) . . ?
N1 C1 C10 117.8(6) . . ?
C2 C1 C10 106.9(6) . . ?
C3 C2 C11 119.4(7) . . ?
C3 C2 C1 134.8(7) . . ?
C11 C2 C1 105.7(6) . . ?
C2 C3 C4 117.9(7) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C5 C4 C3 122.0(7) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C12 122.4(7) . . ?
C4 C5 H5 118.8 . . ?
C12 C5 H5 118.8 . . ?
C7 C6 C12 121.1(8) . . ?
C7 C6 H6 119.5 . . ?
C12 C6 H6 119.5 . . ?
C6 C7 C8 121.9(8) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C9 C8 C7 118.1(7) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C8 C9 C11 119.6(7) . . ?
C8 C9 C10 135.1(7) . . ?
C11 C9 C10 105.2(6) . . ?
N2 C10 C9 134.5(7) . . ?
N2 C10 C1 117.3(6) . . ?
C9 C10 C1 108.1(6) . . ?
C12 C11 C9 123.0(7) . . ?
C12 C11 C2 123.0(7) . . ?
C9 C11 C2 114.0(6) . . ?
C6 C12 C11 116.3(7) . . ?
C6 C12 C5 128.5(7) . . ?
C11 C12 C5 115.2(7) . . ?
C14 C13 C18 121.2(7) . . ?
C14 C13 N1 117.8(7) . . ?
C18 C13 N1 121.0(6) . . ?
C13 C14 C15 119.5(7) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.8(7) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.3(7) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.9(7) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 118.1(7) . . ?
C13 C18 P1 121.6(5) . . ?
C17 C18 P1 120.2(6) . . ?
C24 C19 C20 119.6(8) . . ?
C24 C19 P1 121.2(6) . . ?
C20 C19 P1 119.2(6) . . ?
C21 C20 C19 119.6(9) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.4(9) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 121.7(9) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 118.0(9) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C19 C24 C23 120.8(8) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C30 C25 C26 119.2(8) . . ?
C30 C25 P1 117.0(6) . . ?
C26 C25 P1 123.8(6) . . ?
C27 C26 C25 120.3(8) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.5(8) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.0(8) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 121.0(9) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 120.0(9) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C32 C31 C36 121.3(7) . . ?
C32 C31 N2 117.1(7) . . ?
C36 C31 N2 121.6(6) . . ?
C31 C32 C33 120.2(8) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.4(8) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 121.3(7) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 120.3(8) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 117.5(7) . . ?
C31 C36 P2 125.2(6) . . ?
C35 C36 P2 117.2(6) . . ?
C42 C37 C38 120.0(8) . . ?
C42 C37 P2 117.8(6) . . ?
C38 C37 P2 122.2(6) . . ?
C39 C38 C37 119.3(8) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 120.3(9) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 120.5(9) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 119.5(9) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C37 C42 C41 120.4(8) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C48 120.5(9) . . ?
C44 C43 P2 117.8(7) . . ?
C48 C43 P2 121.7(7) . . ?
C45 C44 C43 119.5(10) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C46 C45 C44 120.6(11) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C47 C46 C45 120.8(10) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 120.1(11) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 118.6(11) . . ?
C43 C48 H48 120.7 . . ?
C47 C48 H48 120.7 . . ?
C1 N1 C13 118.3(6) . . ?
C1 N1 Pd1 112.1(5) . . ?
C13 N1 Pd1 129.2(4) . . ?
C10 N2 C31 119.9(6) . . ?
C10 N2 Pd1 111.3(5) . . ?
C31 N2 Pd1 128.7(4) . . ?
P1 O1 Zn1 148.1(4) . . ?
P2 O2 Zn1 146.2(3) . . ?
O1 P1 C19 112.4(4) . . ?
O1 P1 C25 112.0(3) . . ?
C19 P1 C25 108.2(4) . . ?
O1 P1 C18 110.0(3) . . ?
C19 P1 C18 106.6(3) . . ?
C25 P1 C18 107.4(3) . . ?
O2 P2 C43 111.3(4) . . ?
O2 P2 C37 113.9(4) . . ?
C43 P2 C37 107.6(4) . . ?
O2 P2 C36 110.6(3) . . ?
C43 P2 C36 105.9(4) . . ?
C37 P2 C36 107.2(4) . . ?
O1 Zn1 O2 92.2(2) . . ?
O1 Zn1 Cl4 105.8(2) . . ?
O2 Zn1 Cl4 109.91(19) . . ?
O1 Zn1 Cl3 110.59(18) . . ?
O2 Zn1 Cl3 111.98(17) . . ?
Cl4 Zn1 Cl3 122.06(9) . . ?
N1 Pd1 N2 80.9(2) . . ?
N1 Pd1 Cl1 93.83(17) . . ?
N2 Pd1 Cl1 174.70(16) . . ?
N1 Pd1 Cl2 171.74(18) . . ?
N2 Pd1 Cl2 93.25(17) . . ?
Cl1 Pd1 Cl2 92.02(8) . . ?
Cl5 C49 Cl6 108.0(7) . . ?
Cl5 C49 H49A 110.1 . . ?
Cl6 C49 H49A 110.1 . . ?
Cl5 C49 H49B 110.1 . . ?
Cl6 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
Cl8 C50 Cl7 112.4(6) . . ?
Cl8 C50 H50A 109.1 . . ?
Cl7 C50 H50A 109.1 . . ?
Cl8 C50 H50B 109.1 . . ?
Cl7 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
Cl10 C51 Cl9 112.2(8) . . ?
Cl10 C51 H51A 109.2 . . ?
Cl9 C51 H51A 109.2 . . ?
Cl10 C51 H51B 109.2 . . ?
Cl9 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?

_refine_diff_density_max         4.063
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.165

####################################################################### 
# 
# 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_shelx_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 1836104'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-06-21 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            'C80 H68 Cl8 N4 O4 P4 Zn4'
_chemical_formula_weight         1818.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   18.1832(3)
_cell_length_b                   16.2529(3)
_cell_length_c                   27.6162(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8161.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9587
_cell_measurement_theta_min      3.9730
_cell_measurement_theta_max      62.5730

_exptl_crystal_description       'transparent plate'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             3696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.188
_exptl_absorpt_coefficient_mu    4.889
_shelx_estimated_absorpt_T_min   0.310
_shelx_estimated_absorpt_T_max   0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_reflns_number            19915
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.201
_diffrn_reflns_theta_max         62.692
_diffrn_reflns_theta_full        62.692
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8477
_reflns_number_gt                8257
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.997

_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR92 (Giacovazzo et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1758P)²+91.4745P] 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   0.54(7)
_chemical_absolute_configuration .
_refine_ls_number_reflns         8477
_refine_ls_number_parameters     942
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0978
_refine_ls_wR_factor_ref         0.2712
_refine_ls_wR_factor_gt          0.2683
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
C1 C 0.4315(8) 1.0582(9) 0.5669(6) 0.023(3) Uani 1 1 d . . . . .
C2 C 0.4570(8) 1.0156(9) 0.6134(6) 0.022(3) Uani 1 1 d . . . . .
C3 C 0.4812(9) 1.1214(9) 0.5462(7) 0.029(4) Uani 1 1 d . . . . .
H3A H 0.4686 1.1305 0.5121 0.044 Uiso 1 1 calc R U . . .
H3B H 0.5322 1.1024 0.5486 0.044 Uiso 1 1 calc R U . . .
H3C H 0.4756 1.1729 0.5642 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5239(8) 1.0482(11) 0.6394(7) 0.031(4) Uani 1 1 d . . . . .
H4A H 0.5158 1.1060 0.6481 0.047 Uiso 1 1 calc R U . . .
H4B H 0.5669 1.0440 0.6181 0.047 Uiso 1 1 calc R U . . .
H4C H 0.5324 1.0159 0.6688 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3356(9) 1.0771(10) 0.5121(6) 0.025(3) Uani 1 1 d . . . . .
C6 C 0.3174(9) 1.1615(10) 0.5182(8) 0.034(4) Uani 1 1 d . . . . .
H6 H 0.3283 1.1888 0.5478 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2843(11) 1.2023(13) 0.4817(9) 0.047(5) Uani 1 1 d . . . . .
H7 H 0.2745 1.2594 0.4852 0.057 Uiso 1 1 calc R U . . .
C8 C 0.2648(11) 1.1639(11) 0.4397(8) 0.041(5) Uani 1 1 d . . . . .
H8 H 0.2422 1.1955 0.4149 0.050 Uiso 1 1 calc R U . . .
C9 C 0.2764(10) 1.0807(12) 0.4319(8) 0.040(5) Uani 1 1 d . . . . .
H9 H 0.2609 1.0549 0.4027 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3135(9) 1.0341(10) 0.4700(7) 0.029(4) Uani 1 1 d . . . . .
C11 C 0.2478(9) 0.8884(9) 0.4310(6) 0.022(3) Uani 1 1 d . . . . .
C12 C 0.1892(8) 0.8617(10) 0.4608(6) 0.027(3) Uani 1 1 d . . . . .
H12 H 0.1934 0.8674 0.4949 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1259(11) 0.8277(11) 0.4416(8) 0.040(5) Uani 1 1 d . . . . .
H13 H 0.0870 0.8100 0.4622 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1203(10) 0.8197(11) 0.3910(7) 0.034(4) Uani 1 1 d . . . . .
H14 H 0.0773 0.7966 0.3770 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1775(10) 0.8457(11) 0.3617(7) 0.036(4) Uani 1 1 d . . . . .
H15 H 0.1735 0.8405 0.3276 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2389(9) 0.8783(10) 0.3813(7) 0.028(4) Uani 1 1 d . . . . .
H16 H 0.2776 0.8949 0.3604 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4045(9) 0.9199(9) 0.4187(6) 0.023(3) Uani 1 1 d . . . . .
C18 C 0.4206(10) 0.8426(12) 0.3973(7) 0.037(4) Uani 1 1 d . . . . .
H18 H 0.3891 0.7971 0.4031 0.044 Uiso 1 1 calc R U . . .
C19 C 0.4788(9) 0.8333(12) 0.3694(8) 0.043(5) Uani 1 1 d . . . . .
H19 H 0.4889 0.7813 0.3552 0.052 Uiso 1 1 calc R U . . .
C20 C 0.5274(11) 0.9023(13) 0.3605(8) 0.044(5) Uani 1 1 d . . . . .
H20 H 0.5695 0.8960 0.3405 0.053 Uiso 1 1 calc R U . . .
C21 C 0.5125(12) 0.9726(14) 0.3802(9) 0.052(5) Uani 1 1 d . . . . .
H21 H 0.5445 1.0176 0.3739 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4522(9) 0.9854(12) 0.4100(8) 0.037(4) Uani 1 1 d . . . . .
H22 H 0.4436 1.0378 0.4242 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4341(8) 0.9144(9) 0.6725(6) 0.022(3) Uani 1 1 d . . . . .
C24 C 0.4253(8) 0.9542(9) 0.7170(7) 0.028(4) Uani 1 1 d . . . . .
H24 H 0.4118 1.0106 0.7180 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4361(10) 0.9121(9) 0.7587(6) 0.029(4) Uani 1 1 d . . . . .
H25 H 0.4318 0.9402 0.7887 0.034 Uiso 1 1 calc R U . . .
C26 C 0.4528(10) 0.8305(13) 0.7586(7) 0.040(4) Uani 1 1 d . . . . .
H26 H 0.4582 0.8016 0.7883 0.048 Uiso 1 1 calc R U . . .
C27 C 0.4621(9) 0.7879(11) 0.7132(6) 0.028(4) Uani 1 1 d . . . . .
H27 H 0.4757 0.7314 0.7131 0.034 Uiso 1 1 calc R U . . .
C28 C 0.4517(7) 0.8285(9) 0.6702(6) 0.023(3) Uani 1 1 d . . . . .
C29 C 0.4781(9) 0.6751(9) 0.6198(6) 0.025(3) Uani 1 1 d . . . . .
C30 C 0.4257(10) 0.6218(10) 0.6416(8) 0.036(4) Uani 1 1 d . . . . .
H30 H 0.3802 0.6422 0.6536 0.043 Uiso 1 1 calc R U . . .
C31 C 0.4438(12) 0.5371(11) 0.6448(9) 0.050(6) Uani 1 1 d . . . . .
H31 H 0.4088 0.5002 0.6583 0.060 Uiso 1 1 calc R U . . .
C32 C 0.5068(15) 0.5080(12) 0.6299(10) 0.060(7) Uani 1 1 d . . . . .
H32 H 0.5165 0.4508 0.6328 0.072 Uiso 1 1 calc R U . . .
C33 C 0.5604(12) 0.5597(13) 0.6098(9) 0.052(6) Uani 1 1 d . . . . .
H33 H 0.6058 0.5373 0.5990 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5471(10) 0.6460(10) 0.6055(8) 0.037(4) Uani 1 1 d . . . . .
H34 H 0.5837 0.6822 0.5933 0.044 Uiso 1 1 calc R U . . .
C35 C 0.5279(8) 0.8298(9) 0.5804(6) 0.021(3) Uani 1 1 d . . . . .
C36 C 0.5188(9) 0.8476(11) 0.5313(7) 0.034(4) Uani 1 1 d . . . . .
H36 H 0.4760 0.8291 0.5149 0.040 Uiso 1 1 calc R U . . .
C37 C 0.5719(10) 0.8921(14) 0.5061(9) 0.050(6) Uani 1 1 d . . . . .
H37 H 0.5652 0.9053 0.4728 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6379(10) 0.9179(12) 0.5320(9) 0.046(6) Uani 1 1 d . . . . .
H38 H 0.6733 0.9509 0.5157 0.055 Uiso 1 1 calc R U . . .
C39 C 0.6492(9) 0.8972(13) 0.5760(9) 0.043(5) Uani 1 1 d . . . . .
H39 H 0.6945 0.9117 0.5908 0.052 Uiso 1 1 calc R U . . .
C40 C 0.5941(8) 0.8516(10) 0.6044(7) 0.029(4) Uani 1 1 d . . . . .
H40 H 0.6025 0.8375 0.6373 0.034 Uiso 1 1 calc R U . . .
C41 C 0.2036(9) 0.4841(9) 0.7630(7) 0.030(4) Uani 1 1 d . . . . .
C42 C 0.2253(8) 0.4450(11) 0.8089(7) 0.032(4) Uani 1 1 d . . . . .
C43 C 0.1378(10) 0.4542(12) 0.7360(8) 0.040(4) Uani 1 1 d . . . . .
H43A H 0.1191 0.4983 0.7152 0.061 Uiso 1 1 calc R U . . .
H43B H 0.0996 0.4378 0.7591 0.061 Uiso 1 1 calc R U . . .
H43C H 0.1516 0.4068 0.7161 0.061 Uiso 1 1 calc R U . . .
C44 C 0.1758(8) 0.3765(10) 0.8297(9) 0.035(4) Uani 1 1 d . . . . .
H44A H 0.2063 0.3300 0.8399 0.052 Uiso 1 1 calc R U . . .
H44B H 0.1411 0.3583 0.8048 0.052 Uiso 1 1 calc R U . . .
H44C H 0.1485 0.3979 0.8576 0.052 Uiso 1 1 calc R U . . .
C45 C 0.2333(9) 0.5834(9) 0.7025(7) 0.029(4) Uani 1 1 d . . . . .
C46 C 0.2436(9) 0.5420(13) 0.6602(8) 0.042(5) Uani 1 1 d . . . . .
H46 H 0.2548 0.4849 0.6605 0.050 Uiso 1 1 calc R U . . .
C47 C 0.2376(11) 0.5843(11) 0.6166(7) 0.038(4) Uani 1 1 d . . . . .
H47 H 0.2476 0.5562 0.5872 0.046 Uiso 1 1 calc R U . . .
C48 C 0.2179(11) 0.6645(16) 0.6152(7) 0.049(6) Uani 1 1 d . . . . .
H48 H 0.2116 0.6914 0.5850 0.059 Uiso 1 1 calc R U . . .
C49 C 0.2069(10) 0.7069(11) 0.6577(7) 0.036(4) Uani 1 1 d . . . . .
H49 H 0.1929 0.7632 0.6568 0.043 Uiso 1 1 calc R U . . .
C50 C 0.2163(8) 0.6682(10) 0.7013(6) 0.023(3) Uani 1 1 d . . . . .
C51 C 0.1872(9) 0.8226(10) 0.7497(6) 0.027(3) Uani 1 1 d . . . . .
C52 C 0.1210(9) 0.8550(10) 0.7617(8) 0.035(4) Uani 1 1 d . . . . .
H52 H 0.0828 0.8208 0.7738 0.043 Uiso 1 1 calc R U . . .
C53 C 0.1099(11) 0.9416(10) 0.7559(9) 0.043(5) Uani 1 1 d . . . . .
H53 H 0.0643 0.9656 0.7650 0.051 Uiso 1 1 calc R U . . .
C54 C 0.1644(10) 0.9899(11) 0.7374(8) 0.042(5) Uani 1 1 d . . . . .
H54 H 0.1562 1.0471 0.7331 0.050 Uiso 1 1 calc R U . . .
C55 C 0.2308(10) 0.9565(10) 0.7251(8) 0.039(4) Uani 1 1 d . . . . .
H55 H 0.2683 0.9910 0.7124 0.047 Uiso 1 1 calc R U . . .
C56 C 0.2444(9) 0.8741(10) 0.7306(7) 0.030(4) Uani 1 1 d . . . . .
H56 H 0.2908 0.8515 0.7221 0.036 Uiso 1 1 calc R U . . .
C57 C 0.1322(8) 0.6715(9) 0.7914(7) 0.025(4) Uani 1 1 d . . . . .
C58 C 0.1426(8) 0.6502(9) 0.8397(7) 0.024(3) Uani 1 1 d . . . . .
H58 H 0.1871 0.6632 0.8560 0.029 Uiso 1 1 calc R U . . .
C59 C 0.0852(10) 0.6088(10) 0.8638(7) 0.030(4) Uani 1 1 d . . . . .
H59 H 0.0918 0.5938 0.8967 0.036 Uiso 1 1 calc R U . . .
C60 C 0.0225(9) 0.5902(10) 0.8422(8) 0.034(4) Uani 1 1 d . . . . .
H60 H -0.0151 0.5627 0.8598 0.041 Uiso 1 1 calc R U . . .
C61 C 0.0109(9) 0.6114(10) 0.7926(7) 0.028(4) Uani 1 1 d . . . . .
H61 H -0.0337 0.5966 0.7770 0.033 Uiso 1 1 calc R U . . .
C62 C 0.0638(9) 0.6526(10) 0.7678(7) 0.030(4) Uani 1 1 d . . . . .
H62 H 0.0557 0.6689 0.7352 0.036 Uiso 1 1 calc R U . . .
C63 C 0.3213(8) 0.4232(10) 0.8681(7) 0.027(4) Uani 1 1 d . . . . .
C64 C 0.3372(9) 0.3422(11) 0.8591(9) 0.036(5) Uani 1 1 d . . . . .
H64 H 0.3247 0.3167 0.8293 0.044 Uiso 1 1 calc R U . . .
C65 C 0.3742(9) 0.2976(9) 0.8975(9) 0.036(5) Uani 1 1 d . . . . .
H65 H 0.3852 0.2409 0.8932 0.044 Uiso 1 1 calc R U . . .
C66 C 0.3935(12) 0.3355(11) 0.9398(11) 0.052(6) Uani 1 1 d . . . . .
H66 H 0.4171 0.3059 0.9651 0.063 Uiso 1 1 calc R U . . .
C67 C 0.3773(10) 0.4201(10) 0.9448(9) 0.040(5) Uani 1 1 d . . . . .
H67 H 0.3908 0.4473 0.9740 0.049 Uiso 1 1 calc R U . . .
C68 C 0.3437(9) 0.4635(11) 0.9102(8) 0.033(4) Uani 1 1 d . . . . .
C69 C 0.4025(10) 0.6098(9) 0.9522(7) 0.030(4) Uani 1 1 d . . . . .
C70 C 0.3979(15) 0.6169(13) 1.0018(9) 0.055(6) Uani 1 1 d . . . . .
H70 H 0.3560 0.6030 1.0207 0.067 Uiso 1 1 calc R U . . .
C71 C 0.475(3) 0.6525(16) 1.0231(13) 0.12(2) Uani 1 1 d . . . . .
H71 H 0.4772 0.6607 1.0571 0.144 Uiso 1 1 calc R U . . .
C72 C 0.5280(18) 0.669(3) 1.000(2) 0.11(2) Uani 1 1 d . . . . .
H72 H 0.5705 0.6921 1.0150 0.138 Uiso 1 1 calc R U . . .
C73 C 0.5253(13) 0.6544(17) 0.9521(14) 0.074(9) Uani 1 1 d . . . . .
H73 H 0.5691 0.6630 0.9341 0.088 Uiso 1 1 calc R U . . .
C74 C 0.4668(9) 0.6289(12) 0.9282(10) 0.052(6) Uani 1 1 d . . . . .
H74 H 0.4690 0.6235 0.8940 0.062 Uiso 1 1 calc R U . . .
C75 C 0.2441(10) 0.5796(10) 0.9557(7) 0.031(4) Uani 1 1 d . . . . .
C76 C 0.2066(11) 0.5100(11) 0.9732(8) 0.043(5) Uani 1 1 d . . . . .
H76 H 0.2233 0.4562 0.9654 0.052 Uiso 1 1 calc R U . . .
C77 C 0.1455(12) 0.5212(13) 1.0015(9) 0.053(6) Uani 1 1 d . . . . .
H77 H 0.1205 0.4746 1.0142 0.064 Uiso 1 1 calc R U . . .
C78 C 0.1195(11) 0.6001(12) 1.0119(8) 0.043(5) Uani 1 1 d . . . . .
H78 H 0.0757 0.6067 1.0303 0.052 Uiso 1 1 calc R U . . .
C79 C 0.1561(11) 0.6670(11) 0.9961(7) 0.038(4) Uani 1 1 d . . . . .
H79 H 0.1400 0.7204 1.0053 0.046 Uiso 1 1 calc R U . . .
C80 C 0.2187(9) 0.6581(10) 0.9656(8) 0.032(4) Uani 1 1 d . . . . .
H80 H 0.2425 0.7051 0.9524 0.038 Uiso 1 1 calc R U . . .
N1 N 0.3707(6) 1.0319(7) 0.5504(5) 0.020(3) Uani 1 1 d . . . . .
N2 N 0.4177(7) 0.9535(7) 0.6275(5) 0.023(3) Uani 1 1 d . . . . .
N3 N 0.2441(7) 0.5432(8) 0.7478(5) 0.026(3) Uani 1 1 d . . . . .
N4 N 0.2865(7) 0.4672(9) 0.8276(6) 0.031(3) Uani 1 1 d . . . . .
O1 O 0.3436(6) 0.8823(6) 0.5053(4) 0.022(2) Uani 1 1 d . . . . .
O2 O 0.3835(5) 0.7918(6) 0.5869(4) 0.022(2) Uani 1 1 d . . . . .
O3 O 0.2790(5) 0.7033(6) 0.7872(4) 0.021(2) Uani 1 1 d . . . . .
O4 O 0.3162(6) 0.6186(6) 0.8718(4) 0.026(2) Uani 1 1 d . . . . .
P1 P 0.3276(2) 0.9283(2) 0.45943(16) 0.0213(8) Uani 1 1 d . . . . .
P2 P 0.45621(19) 0.7808(2) 0.61263(15) 0.0194(8) Uani 1 1 d . . . . .
P3 P 0.2080(2) 0.7169(2) 0.75971(15) 0.0208(8) Uani 1 1 d . . . . .
P4 P 0.3244(2) 0.5719(2) 0.91844(17) 0.0234(9) Uani 1 1 d . . . . .
Cl1 Cl 0.2199(2) 0.9059(2) 0.59694(17) 0.0311(9) Uani 1 1 d . . . . .
Cl2 Cl 0.4411(2) 0.5910(2) 0.78137(19) 0.0337(10) Uani 1 1 d . . . . .
Cl3 Cl 0.9948(3) 0.7231(3) 0.6486(2) 0.0428(11) Uani 1 1 d . . . . .
Cl4 Cl 0.8136(4) 0.6497(3) 0.5899(2) 0.0612(15) Uani 1 1 d . . . . .
Cl5 Cl 0.6510(2) 0.7725(3) 0.7219(3) 0.0572(16) Uani 1 1 d . . . . .
Cl6 Cl 0.8057(3) 0.8575(3) 0.7985(2) 0.0601(14) Uani 1 1 d . . . . .
Cl7 Cl 0.8292(2) 0.6604(3) 0.7226(2) 0.0495(14) Uani 1 1 d . . . . .
Cl8 Cl 0.8243(2) 0.8447(3) 0.6593(2) 0.0473(13) Uani 1 1 d . . . . .
Zn1 Zn 0.33763(10) 0.90664(12) 0.57720(8) 0.0204(5) Uani 1 1 d . . . . .
Zn2 Zn 0.32351(10) 0.59113(11) 0.80030(8) 0.0218(5) Uani 1 1 d . . . . .
Zn3 Zn 0.87093(16) 0.71168(16) 0.64920(12) 0.0484(7) Uani 1 1 d . . . . .
Zn4 Zn 0.77010(14) 0.79283(15) 0.73127(11) 0.0419(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.27(2) . ?
C1 C3 1.48(2) . ?
C1 C2 1.53(2) . ?
C2 N2 1.30(2) . ?
C2 C4 1.51(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.41(2) . ?
C5 C6 1.42(2) . ?
C5 N1 1.44(2) . ?
C6 C7 1.35(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.36(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.39(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.46(2) . ?
C9 H9 0.9500 . ?
C10 P1 1.763(17) . ?
C11 C16 1.39(3) . ?
C11 C12 1.41(2) . ?
C11 P1 1.772(16) . ?
C12 C13 1.38(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.41(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.38(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.35(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.40(2) . ?
C17 C18 1.42(3) . ?
C17 P1 1.799(17) . ?
C18 C19 1.32(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.45(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.29(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.39(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.40(2) . ?
C23 N2 1.43(2) . ?
C23 C28 1.43(2) . ?
C24 C25 1.35(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.36(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.44(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.37(2) . ?
C27 H27 0.9500 . ?
C28 P2 1.771(17) . ?
C29 C34 1.40(2) . ?
C29 C30 1.42(2) . ?
C29 P2 1.774(15) . ?
C30 C31 1.42(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.31(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.40(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.43(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.40(3) . ?
C35 C40 1.42(2) . ?
C35 P2 1.767(14) . ?
C36 C37 1.39(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.46(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.28(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.47(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 N3 1.28(2) . ?
C41 C42 1.47(3) . ?
C41 C43 1.49(3) . ?
C42 N4 1.28(2) . ?
C42 C44 1.54(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.36(3) . ?
C45 C50 1.41(2) . ?
C45 N3 1.42(2) . ?
C46 C47 1.39(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.35(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.37(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.37(3) . ?
C49 H49 0.9500 . ?
C50 P3 1.801(16) . ?
C51 C52 1.35(2) . ?
C51 C56 1.44(2) . ?
C51 P3 1.782(17) . ?
C52 C53 1.43(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.36(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.37(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.37(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.39(3) . ?
C57 C62 1.44(2) . ?
C57 P3 1.792(16) . ?
C58 C59 1.41(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.32(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.43(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.36(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.37(2) . ?
C63 C68 1.39(3) . ?
C63 N4 1.47(2) . ?
C64 C65 1.45(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.37(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.41(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.34(3) . ?
C67 H67 0.9500 . ?
C68 P4 1.811(18) . ?
C69 C70 1.38(3) . ?
C69 C74 1.38(3) . ?
C69 P4 1.807(16) . ?
C70 C71 1.62(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.19(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.35(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.32(3) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C80 1.38(2) . ?
C75 C76 1.41(3) . ?
C75 P4 1.791(19) . ?
C76 C77 1.37(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.40(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.35(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.42(3) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
N1 Zn1 2.248(12) . ?
N2 Zn1 2.152(13) . ?
N3 Zn2 2.190(13) . ?
N4 Zn2 2.254(15) . ?
O1 P1 1.499(11) . ?
O1 Zn1 2.029(12) . ?
O2 P2 1.511(10) . ?
O2 Zn1 2.062(10) . ?
O3 P3 1.513(10) . ?
O3 Zn2 2.027(10) . ?
O4 P4 1.501(13) . ?
O4 Zn2 2.029(12) . ?
Cl1 Zn1 2.210(4) . ?
Cl2 Zn2 2.201(4) . ?
Cl3 Zn3 2.260(6) . ?
Cl4 Zn3 2.187(7) . ?
Cl5 Zn4 2.206(5) . ?
Cl6 Zn4 2.230(7) . ?
Cl7 Zn3 2.318(6) . ?
Cl7 Zn4 2.417(5) . ?
Cl8 Zn3 2.338(5) . ?
Cl8 Zn4 2.374(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C3 128.6(16) . . ?
N1 C1 C2 114.4(13) . . ?
C3 C1 C2 116.9(13) . . ?
N2 C2 C4 125.1(16) . . ?
N2 C2 C1 115.9(13) . . ?
C4 C2 C1 119.0(13) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 120.6(16) . . ?
C10 C5 N1 118.6(14) . . ?
C6 C5 N1 120.5(16) . . ?
C7 C6 C5 119(2) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 121.8(19) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C9 122.7(19) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C8 C9 C10 117.6(19) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
C5 C10 C9 117.8(16) . . ?
C5 C10 P1 125.3(13) . . ?
C9 C10 P1 116.9(14) . . ?
C16 C11 C12 116.7(15) . . ?
C16 C11 P1 125.1(13) . . ?
C12 C11 P1 118.2(13) . . ?
C13 C12 C11 121.9(17) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 118.5(18) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 119.9(18) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.5(18) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 122.6(18) . . ?
C15 C16 H16 118.7 . . ?
C11 C16 H16 118.7 . . ?
C22 C17 C18 118.3(16) . . ?
C22 C17 P1 122.2(13) . . ?
C18 C17 P1 119.3(13) . . ?
C19 C18 C17 120.8(18) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.0(18) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.0(18) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 123(2) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C17 118.7(19) . . ?
C21 C22 H22 120.7 . . ?
C17 C22 H22 120.7 . . ?
C24 C23 N2 122.4(13) . . ?
C24 C23 C28 121.1(15) . . ?
N2 C23 C28 116.2(14) . . ?
C25 C24 C23 119.8(14) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 121.5(17) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 119.8(18) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.3(16) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 117.5(15) . . ?
C27 C28 P2 124.0(12) . . ?
C23 C28 P2 118.5(13) . . ?
C34 C29 C30 121.0(15) . . ?
C34 C29 P2 119.8(13) . . ?
C30 C29 P2 119.2(13) . . ?
C31 C30 C29 117.6(18) . . ?
C31 C30 H30 121.2 . . ?
C29 C30 H30 121.2 . . ?
C32 C31 C30 122(2) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C31 C32 C33 121.2(18) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C34 120.2(19) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 117.5(18) . . ?
C29 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C36 C35 C40 120.1(15) . . ?
C36 C35 P2 119.7(12) . . ?
C40 C35 P2 120.2(13) . . ?
C37 C36 C35 120.8(18) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 118(2) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
C39 C38 C37 121.5(18) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C40 122.0(18) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C35 C40 C39 117.0(17) . . ?
C35 C40 H40 121.5 . . ?
C39 C40 H40 121.5 . . ?
N3 C41 C42 116.9(16) . . ?
N3 C41 C43 122.8(18) . . ?
C42 C41 C43 120.3(15) . . ?
N4 C42 C41 117.3(16) . . ?
N4 C42 C44 124.1(18) . . ?
C41 C42 C44 118.4(15) . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 119.6(19) . . ?
C46 C45 N3 120.5(15) . . ?
C50 C45 N3 119.9(15) . . ?
C45 C46 C47 119.2(18) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C48 C47 C46 121.4(18) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 120(2) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 120.1(18) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C45 119.6(16) . . ?
C49 C50 P3 125.2(13) . . ?
C45 C50 P3 115.2(13) . . ?
C52 C51 C56 120.5(15) . . ?
C52 C51 P3 121.7(14) . . ?
C56 C51 P3 117.7(12) . . ?
C51 C52 C53 118.7(16) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
C54 C53 C52 120.3(17) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.5(16) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C56 121.3(17) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 C51 118.7(15) . . ?
C55 C56 H56 120.6 . . ?
C51 C56 H56 120.6 . . ?
C58 C57 C62 120.0(15) . . ?
C58 C57 P3 117.9(12) . . ?
C62 C57 P3 122.1(14) . . ?
C57 C58 C59 118.2(15) . . ?
C57 C58 H58 120.9 . . ?
C59 C58 H58 120.9 . . ?
C60 C59 C58 122.4(17) . . ?
C60 C59 H59 118.8 . . ?
C58 C59 H59 118.8 . . ?
C59 C60 C61 120.3(17) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 119.9(16) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C57 119.3(17) . . ?
C61 C62 H62 120.4 . . ?
C57 C62 H62 120.4 . . ?
C64 C63 C68 122.7(18) . . ?
C64 C63 N4 114.9(18) . . ?
C68 C63 N4 122.1(14) . . ?
C63 C64 C65 116.6(19) . . ?
C63 C64 H64 121.7 . . ?
C65 C64 H64 121.7 . . ?
C66 C65 C64 121.2(15) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C65 C66 C67 118(2) . . ?
C65 C66 H66 121.0 . . ?
C67 C66 H66 121.0 . . ?
C68 C67 C66 123(2) . . ?
C68 C67 H67 118.7 . . ?
C66 C67 H67 118.7 . . ?
C67 C68 C63 118.9(17) . . ?
C67 C68 P4 120.8(16) . . ?
C63 C68 P4 120.3(13) . . ?
C70 C69 C74 121(2) . . ?
C70 C69 P4 119.6(18) . . ?
C74 C69 P4 119.6(16) . . ?
C69 C70 C71 110(3) . . ?
C69 C70 H70 125.1 . . ?
C71 C70 H70 125.1 . . ?
C72 C71 C70 126(4) . . ?
C72 C71 H71 116.8 . . ?
C70 C71 H71 116.8 . . ?
C71 C72 C73 117(4) . . ?
C71 C72 H72 121.6 . . ?
C73 C72 H72 121.6 . . ?
C74 C73 C72 125(3) . . ?
C74 C73 H73 117.4 . . ?
C72 C73 H73 117.4 . . ?
C73 C74 C69 121(3) . . ?
C73 C74 H74 119.5 . . ?
C69 C74 H74 119.5 . . ?
C80 C75 C76 120.7(17) . . ?
C80 C75 P4 116.8(13) . . ?
C76 C75 P4 122.4(14) . . ?
C77 C76 C75 118.9(18) . . ?
C77 C76 H76 120.6 . . ?
C75 C76 H76 120.6 . . ?
C76 C77 C78 120.8(18) . . ?
C76 C77 H77 119.6 . . ?
C78 C77 H77 119.6 . . ?
C79 C78 C77 120.5(18) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C78 C79 C80 120.3(17) . . ?
C78 C79 H79 119.8 . . ?
C80 C79 H79 119.8 . . ?
C75 C80 C79 118.5(16) . . ?
C75 C80 H80 120.7 . . ?
C79 C80 H80 120.7 . . ?
C1 N1 C5 118.7(13) . . ?
C1 N1 Zn1 114.8(10) . . ?
C5 N1 Zn1 125.9(10) . . ?
C2 N2 C23 119.5(14) . . ?
C2 N2 Zn1 117.1(11) . . ?
C23 N2 Zn1 123.0(9) . . ?
C41 N3 C45 123.5(15) . . ?
C41 N3 Zn2 115.4(13) . . ?
C45 N3 Zn2 120.6(9) . . ?
C42 N4 C63 123.0(15) . . ?
C42 N4 Zn2 112.1(13) . . ?
C63 N4 Zn2 124.1(10) . . ?
P1 O1 Zn1 136.0(6) . . ?
P2 O2 Zn1 121.4(6) . . ?
P3 O3 Zn2 124.1(6) . . ?
P4 O4 Zn2 135.8(7) . . ?
O1 P1 C10 112.0(8) . . ?
O1 P1 C11 110.5(7) . . ?
C10 P1 C11 108.2(7) . . ?
O1 P1 C17 109.8(7) . . ?
C10 P1 C17 106.9(8) . . ?
C11 P1 C17 109.3(8) . . ?
O2 P2 C35 110.8(7) . . ?
O2 P2 C28 109.3(7) . . ?
C35 P2 C28 106.8(7) . . ?
O2 P2 C29 111.2(7) . . ?
C35 P2 C29 109.1(7) . . ?
C28 P2 C29 109.5(8) . . ?
O3 P3 C51 113.6(7) . . ?
O3 P3 C57 110.5(7) . . ?
C51 P3 C57 108.0(7) . . ?
O3 P3 C50 108.3(7) . . ?
C51 P3 C50 107.6(8) . . ?
C57 P3 C50 108.7(7) . . ?
O4 P4 C75 112.1(7) . . ?
O4 P4 C69 110.5(8) . . ?
C75 P4 C69 108.7(9) . . ?
O4 P4 C68 113.7(8) . . ?
C75 P4 C68 107.3(8) . . ?
C69 P4 C68 104.2(8) . . ?
Zn3 Cl7 Zn4 84.99(18) . . ?
Zn3 Cl8 Zn4 85.53(17) . . ?
O1 Zn1 O2 85.9(4) . . ?
O1 Zn1 N2 131.7(5) . . ?
O2 Zn1 N2 87.9(4) . . ?
O1 Zn1 Cl1 107.0(3) . . ?
O2 Zn1 Cl1 110.8(3) . . ?
N2 Zn1 Cl1 119.9(4) . . ?
O1 Zn1 N1 80.8(5) . . ?
O2 Zn1 N1 138.9(4) . . ?
N2 Zn1 N1 73.2(5) . . ?
Cl1 Zn1 N1 110.2(3) . . ?
O3 Zn2 O4 87.1(4) . . ?
O3 Zn2 N3 86.5(5) . . ?
O4 Zn2 N3 132.8(5) . . ?
O3 Zn2 Cl2 110.3(3) . . ?
O4 Zn2 Cl2 107.2(3) . . ?
N3 Zn2 Cl2 118.8(4) . . ?
O3 Zn2 N4 138.1(5) . . ?
O4 Zn2 N4 81.4(5) . . ?
N3 Zn2 N4 73.0(5) . . ?
Cl2 Zn2 N4 111.6(4) . . ?
Cl4 Zn3 Cl3 120.5(3) . . ?
Cl4 Zn3 Cl7 109.4(2) . . ?
Cl3 Zn3 Cl7 111.2(2) . . ?
Cl4 Zn3 Cl8 110.0(3) . . ?
Cl3 Zn3 Cl8 106.65(19) . . ?
Cl7 Zn3 Cl8 96.3(2) . . ?
Cl5 Zn4 Cl6 116.9(3) . . ?
Cl5 Zn4 Cl8 111.3(2) . . ?
Cl6 Zn4 Cl8 114.2(2) . . ?
Cl5 Zn4 Cl7 107.0(2) . . ?
Cl6 Zn4 Cl7 111.9(2) . . ?
Cl8 Zn4 Cl7 92.8(2) . . ?

_refine_diff_density_max         6.166
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.193

