# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_om1016
_database_code_depnum_ccdc_archive 'CCDC 1478225'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H72 N4 Ni2 Zn4'
_chemical_formula_sum            'C42 H72 N4 Ni2 Zn4'
_chemical_formula_weight         1011.93

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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.9881(6)
_cell_length_b                   17.8532(7)
_cell_length_c                   12.4745(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.769(6)
_cell_angle_gamma                90
_cell_volume                     2512.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    3789
_cell_measurement_theta_min      4.4030
_cell_measurement_theta_max      73.5080

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.120
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4372
_diffrn_reflns_number            9131
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.423
_diffrn_reflns_theta_max         75.079
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4945
_reflns_number_gt                3802
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'enCIFer (Allen et al., 2004)'

_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)+(0.0553P)²+0.5466P] 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         4945
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Zn1 Zn -0.11040(4) 0.08040(2) 0.52780(3) 0.03123(12) Uani 1 1 d . . . . .
Zn2 Zn 0.14316(4) 0.06784(2) 0.55423(3) 0.03356(12) Uani 1 1 d . . . . .
Ni1 Ni -0.02346(4) 0.02462(3) 0.39784(4) 0.02745(13) Uani 1 1 d . . . . .
N1 N -0.2003(3) -0.01134(19) 0.1730(2) 0.0449(7) Uani 1 1 d . . . . .
N2 N 0.0738(3) 0.14335(17) 0.2888(3) 0.0454(7) Uani 1 1 d . . . . .
C1 C -0.1253(3) 0.20000(17) 0.5867(3) 0.0318(6) Uani 1 1 d . . . . .
C2 C -0.2147(3) 0.19049(17) 0.4797(3) 0.0334(6) Uani 1 1 d . . . . .
C3 C -0.2943(3) 0.13534(19) 0.4908(3) 0.0369(7) Uani 1 1 d . . . . .
C4 C -0.2542(3) 0.10977(18) 0.6054(3) 0.0355(7) Uani 1 1 d . . . . .
C5 C -0.1492(3) 0.15013(18) 0.6651(3) 0.0349(7) Uani 1 1 d . . . . .
C6 C -0.0227(3) 0.25367(19) 0.6135(3) 0.0420(7) Uani 1 1 d . . . . .
H6A H -0.0409 0.2987 0.6493 0.063 Uiso 1 1 calc R U . . .
H6B H -0.0090 0.2675 0.5430 0.063 Uiso 1 1 calc R U . . .
H6C H 0.0486 0.2297 0.6658 0.063 Uiso 1 1 calc R U . . .
C7 C -0.2247(3) 0.2331(2) 0.3719(3) 0.0469(8) Uani 1 1 d . . . . .
H7A H -0.2540 0.1994 0.3062 0.070 Uiso 1 1 calc R U . . .
H7B H -0.1466 0.2524 0.3769 0.070 Uiso 1 1 calc R U . . .
H7C H -0.2799 0.2750 0.3629 0.070 Uiso 1 1 calc R U . . .
C8 C -0.4051(3) 0.1095(2) 0.3979(3) 0.0531(9) Uani 1 1 d . . . . .
H8A H -0.4700 0.1444 0.3919 0.080 Uiso 1 1 calc R U . . .
H8B H -0.4267 0.0593 0.4163 0.080 Uiso 1 1 calc R U . . .
H8C H -0.3905 0.1079 0.3252 0.080 Uiso 1 1 calc R U . . .
C9 C -0.3118(4) 0.0502(2) 0.6536(3) 0.0508(9) Uani 1 1 d . . . . .
H9A H -0.2530 0.0283 0.7213 0.076 Uiso 1 1 calc R U . . .
H9B H -0.3438 0.0110 0.5964 0.076 Uiso 1 1 calc R U . . .
H9C H -0.3763 0.0723 0.6747 0.076 Uiso 1 1 calc R U . . .
C10 C -0.0743(3) 0.1409(2) 0.7890(3) 0.0459(8) Uani 1 1 d . . . . .
H10A H 0.0069 0.1573 0.8005 0.069 Uiso 1 1 calc R U . . .
H10B H -0.0737 0.0881 0.8106 0.069 Uiso 1 1 calc R U . . .
H10C H -0.1076 0.1712 0.8363 0.069 Uiso 1 1 calc R U . . .
C11 C 0.2818(3) 0.1349(3) 0.6071(3) 0.0561(10) Uani 1 1 d . . . . .
H11A H 0.3221 0.1280 0.6890 0.084 Uiso 1 1 calc R U . . .
H11B H 0.2556 0.1871 0.5920 0.084 Uiso 1 1 calc R U . . .
H11C H 0.3367 0.1231 0.5664 0.084 Uiso 1 1 calc R U . . .
C12 C -0.1366(3) -0.00286(19) 0.2656(3) 0.0377(7) Uani 1 1 d . . . . .
C13 C -0.2576(3) 0.0044(2) 0.0528(3) 0.0513(9) Uani 1 1 d . . . . .
C14 C -0.3282(7) 0.0746(3) 0.0446(6) 0.115(3) Uani 1 1 d . . . . .
H14A H -0.3819 0.0687 0.0882 0.173 Uiso 1 1 calc R U . . .
H14B H -0.3744 0.0846 -0.0354 0.173 Uiso 1 1 calc R U . . .
H14C H -0.2743 0.1167 0.0755 0.173 Uiso 1 1 calc R U . . .
C15 C -0.3316(5) -0.0608(3) -0.0027(4) 0.0823(16) Uani 1 1 d . . . . .
H15A H -0.2807 -0.1046 0.0029 0.123 Uiso 1 1 calc R U . . .
H15B H -0.3737 -0.0493 -0.0831 0.123 Uiso 1 1 calc R U . . .
H15C H -0.3891 -0.0714 0.0354 0.123 Uiso 1 1 calc R U . . .
C16 C -0.1574(6) 0.0142(5) 0.0038(4) 0.117(3) Uani 1 1 d . . . . .
H16A H -0.1114 0.0590 0.0367 0.175 Uiso 1 1 calc R U . . .
H16B H -0.1911 0.0197 -0.0791 0.175 Uiso 1 1 calc R U . . .
H16C H -0.1056 -0.0298 0.0225 0.175 Uiso 1 1 calc R U . . .
C17 C 0.0448(3) 0.09872(18) 0.3409(3) 0.0358(7) Uani 1 1 d . . . . .
C18 C 0.1311(3) 0.2019(2) 0.2436(3) 0.0451(8) Uani 1 1 d . . . . .
C19 C 0.1307(4) 0.2729(2) 0.3091(4) 0.0602(11) Uani 1 1 d . . . . .
H19A H 0.0487 0.2877 0.2976 0.090 Uiso 1 1 calc R U . . .
H19B H 0.1703 0.3129 0.2818 0.090 Uiso 1 1 calc R U . . .
H19C H 0.1728 0.2643 0.3904 0.090 Uiso 1 1 calc R U . . .
C20 C 0.2566(4) 0.1746(2) 0.2627(4) 0.0600(11) Uani 1 1 d . . . . .
H20A H 0.2994 0.1698 0.3446 0.090 Uiso 1 1 calc R U . . .
H20B H 0.2976 0.2107 0.2299 0.090 Uiso 1 1 calc R U . . .
H20C H 0.2535 0.1258 0.2259 0.090 Uiso 1 1 calc R U . . .
C21 C 0.0632(4) 0.2116(3) 0.1184(4) 0.0660(12) Uani 1 1 d . . . . .
H21A H 0.0615 0.1640 0.0788 0.099 Uiso 1 1 calc R U . . .
H21B H 0.1021 0.2498 0.0868 0.099 Uiso 1 1 calc R U . . .
H21C H -0.0180 0.2275 0.1080 0.099 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C1 2.285(3) . ?
Zn1 C5 2.289(3) . ?
Zn1 C2 2.298(3) . ?
Zn1 C4 2.304(3) . ?
Zn1 C3 2.313(3) . ?
Zn1 Ni1 2.4184(6) . ?
Zn1 Ni1 2.4381(6) 3_556 ?
Zn1 Zn2 2.8166(6) 3_556 ?
Zn1 Zn2 2.9531(6) . ?
Zn2 C11 1.973(4) . ?
Zn2 Ni1 2.3921(6) 3_556 ?
Zn2 Ni1 2.3990(7) . ?
Zn2 C12 2.554(3) 3_556 ?
Zn2 C17 2.579(3) . ?
Zn2 Zn1 2.8167(6) 3_556 ?
Ni1 C12 1.814(4) . ?
Ni1 C17 1.821(3) . ?
Ni1 Zn2 2.3921(6) 3_556 ?
Ni1 Zn1 2.4381(6) 3_556 ?
Ni1 Ni1 2.5721(9) 3_556 ?
N1 C12 1.159(4) . ?
N1 C13 1.450(4) . ?
N2 C17 1.154(4) . ?
N2 C18 1.464(4) . ?
C1 C2 1.412(4) . ?
C1 C5 1.422(4) . ?
C1 C6 1.505(5) . ?
C2 C3 1.411(5) . ?
C2 C7 1.513(5) . ?
C3 C4 1.420(5) . ?
C3 C8 1.509(5) . ?
C4 C5 1.423(5) . ?
C4 C9 1.502(5) . ?
C5 C10 1.511(5) . ?
C12 Zn2 2.554(3) 3_556 ?
C13 C15 1.484(6) . ?
C13 C14 1.497(7) . ?
C13 C16 1.531(6) . ?
C18 C21 1.508(6) . ?
C18 C19 1.510(6) . ?
C18 C20 1.521(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
C1 Zn1 C5 36.22(11) . . ?
C1 Zn1 C2 35.88(11) . . ?
C5 Zn1 C2 60.00(11) . . ?
C1 Zn1 C4 60.09(11) . . ?
C5 Zn1 C4 36.09(12) . . ?
C2 Zn1 C4 59.80(11) . . ?
C1 Zn1 C3 59.66(11) . . ?
C5 Zn1 C3 59.82(11) . . ?
C2 Zn1 C3 35.64(12) . . ?
C4 Zn1 C3 35.82(12) . . ?
C1 Zn1 Ni1 134.32(8) . . ?
C5 Zn1 Ni1 165.53(9) . . ?
C2 Zn1 Ni1 119.78(8) . . ?
C4 Zn1 Ni1 158.17(9) . . ?
C3 Zn1 Ni1 129.71(8) . . ?
C1 Zn1 Ni1 135.18(8) . 3_556 ?
C5 Zn1 Ni1 114.06(8) . 3_556 ?
C2 Zn1 Ni1 170.84(8) . 3_556 ?
C4 Zn1 Ni1 120.32(9) . 3_556 ?
C3 Zn1 Ni1 149.60(9) . 3_556 ?
Ni1 Zn1 Ni1 63.96(2) . 3_556 ?
C1 Zn1 Zn2 168.11(8) . 3_556 ?
C5 Zn1 Zn2 138.10(8) . 3_556 ?
C2 Zn1 Zn2 135.41(8) . 3_556 ?
C4 Zn1 Zn2 109.52(8) . 3_556 ?
C3 Zn1 Zn2 108.64(8) . 3_556 ?
Ni1 Zn1 Zn2 53.727(16) . 3_556 ?
Ni1 Zn1 Zn2 53.743(17) 3_556 3_556 ?
C1 Zn1 Zn2 102.97(8) . . ?
C5 Zn1 Zn2 114.82(8) . . ?
C2 Zn1 Zn2 122.86(8) . . ?
C4 Zn1 Zn2 149.12(9) . . ?
C3 Zn1 Zn2 158.50(9) . . ?
Ni1 Zn1 Zn2 51.896(16) . . ?
Ni1 Zn1 Zn2 51.607(16) 3_556 . ?
Zn2 Zn1 Zn2 88.912(15) 3_556 . ?
C11 Zn2 Ni1 147.62(12) . 3_556 ?
C11 Zn2 Ni1 147.43(12) . . ?
Ni1 Zn2 Ni1 64.94(2) 3_556 . ?
C11 Zn2 C12 104.77(14) . 3_556 ?
Ni1 Zn2 C12 42.86(8) 3_556 3_556 ?
Ni1 Zn2 C12 107.73(8) . 3_556 ?
C11 Zn2 C17 104.74(14) . . ?
Ni1 Zn2 C17 107.57(7) 3_556 . ?
Ni1 Zn2 C17 42.73(7) . . ?
C12 Zn2 C17 149.95(11) 3_556 . ?
C11 Zn2 Zn1 133.65(14) . 3_556 ?
Ni1 Zn2 Zn1 54.594(16) 3_556 3_556 ?
Ni1 Zn2 Zn1 55.037(17) . 3_556 ?
C12 Zn2 Zn1 81.43(8) 3_556 3_556 ?
C17 Zn2 Zn1 82.37(8) . 3_556 ?
C11 Zn2 Zn1 135.26(14) . . ?
Ni1 Zn2 Zn1 53.021(16) 3_556 . ?
Ni1 Zn2 Zn1 52.491(16) . . ?
C12 Zn2 Zn1 78.22(8) 3_556 . ?
C17 Zn2 Zn1 76.97(7) . . ?
Zn1 Zn2 Zn1 91.087(15) 3_556 . ?
C12 Ni1 C17 97.94(15) . . ?
C12 Ni1 Zn2 73.35(10) . 3_556 ?
C17 Ni1 Zn2 170.18(11) . 3_556 ?
C12 Ni1 Zn2 170.99(10) . . ?
C17 Ni1 Zn2 73.93(11) . . ?
Zn2 Ni1 Zn2 115.06(2) 3_556 . ?
C12 Ni1 Zn1 111.23(10) . . ?
C17 Ni1 Zn1 108.34(10) . . ?
Zn2 Ni1 Zn1 71.678(18) 3_556 . ?
Zn2 Ni1 Zn1 75.61(2) . . ?
C12 Ni1 Zn1 109.36(11) . 3_556 ?
C17 Ni1 Zn1 112.47(10) . 3_556 ?
Zn2 Ni1 Zn1 75.37(2) 3_556 3_556 ?
Zn2 Ni1 Zn1 71.22(2) . 3_556 ?
Zn1 Ni1 Zn1 116.04(2) . 3_556 ?
C12 Ni1 Ni1 130.89(10) . 3_556 ?
C17 Ni1 Ni1 131.16(11) . 3_556 ?
Zn2 Ni1 Ni1 57.66(2) 3_556 3_556 ?
Zn2 Ni1 Ni1 57.40(2) . 3_556 ?
Zn1 Ni1 Ni1 58.394(19) . 3_556 ?
Zn1 Ni1 Ni1 57.65(2) 3_556 3_556 ?
C12 N1 C13 158.0(4) . . ?
C17 N2 C18 168.5(4) . . ?
C2 C1 C5 108.1(3) . . ?
C2 C1 C6 126.1(3) . . ?
C5 C1 C6 125.8(3) . . ?
C2 C1 Zn1 72.56(17) . . ?
C5 C1 Zn1 72.06(17) . . ?
C6 C1 Zn1 121.3(2) . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 C7 125.8(3) . . ?
C1 C2 C7 125.9(3) . . ?
C3 C2 Zn1 72.77(18) . . ?
C1 C2 Zn1 71.56(17) . . ?
C7 C2 Zn1 122.3(2) . . ?
C2 C3 C4 108.2(3) . . ?
C2 C3 C8 125.9(3) . . ?
C4 C3 C8 125.8(3) . . ?
C2 C3 Zn1 71.58(17) . . ?
C4 C3 Zn1 71.75(17) . . ?
C8 C3 Zn1 123.7(2) . . ?
C3 C4 C5 107.7(3) . . ?
C3 C4 C9 125.9(3) . . ?
C5 C4 C9 126.5(3) . . ?
C3 C4 Zn1 72.43(16) . . ?
C5 C4 Zn1 71.37(16) . . ?
C9 C4 Zn1 121.2(2) . . ?
C1 C5 C4 107.8(3) . . ?
C1 C5 C10 125.7(3) . . ?
C4 C5 C10 126.5(3) . . ?
C1 C5 Zn1 71.72(16) . . ?
C4 C5 Zn1 72.54(16) . . ?
C10 C5 Zn1 120.4(2) . . ?
N1 C12 Ni1 168.5(3) . . ?
N1 C12 Zn2 127.7(3) . 3_556 ?
Ni1 C12 Zn2 63.79(9) . 3_556 ?
N1 C13 C15 109.3(4) . . ?
N1 C13 C14 107.0(4) . . ?
C15 C13 C14 113.0(5) . . ?
N1 C13 C16 105.9(3) . . ?
C15 C13 C16 109.2(5) . . ?
C14 C13 C16 112.2(5) . . ?
N2 C17 Ni1 169.1(3) . . ?
N2 C17 Zn2 127.5(3) . . ?
Ni1 C17 Zn2 63.34(10) . . ?
N2 C18 C21 108.8(3) . . ?
N2 C18 C19 107.7(3) . . ?
C21 C18 C19 111.4(4) . . ?
N2 C18 C20 106.2(3) . . ?
C21 C18 C20 111.0(3) . . ?
C19 C18 C20 111.6(4) . . ?

_refine_diff_density_max         0.884
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.084

_shelxl_version_number           2014-3


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_om784
_database_code_depnum_ccdc_archive 'CCDC 1478226'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H45 Ni P3 Zn2'
_chemical_formula_sum            'C20 H45 Ni P3 Zn2'
_chemical_formula_weight         567.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.2494(4)
_cell_length_b                   10.0833(4)
_cell_length_c                   15.9728(6)
_cell_angle_alpha                100.172(3)
_cell_angle_beta                 92.322(3)
_cell_angle_gamma                109.339(4)
_cell_volume                     1375.66(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    107(2)
_cell_measurement_reflns_used    6749
_cell_measurement_theta_min      3.6700
_cell_measurement_theta_max      28.9350

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    2.585
_shelx_estimated_absorpt_T_min   0.325
_shelx_estimated_absorpt_T_max   0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      107(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur2, Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.4171
_diffrn_reflns_number            13105
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.992
_diffrn_reflns_theta_max         28.929
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6303
_reflns_number_gt                5583
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'enCIFer (Allen et al., 2004)'

_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)+(0.0538P)²+0.3510P] 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         6303
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.28472(3) 0.15921(3) 0.27482(2) 0.02117(9) Uani 1 1 d . . . . .
Zn2 Zn 0.37667(3) 0.24620(3) 0.14104(2) 0.02383(9) Uani 1 1 d . . . . .
Ni1 Ni 0.26657(3) 0.37003(3) 0.23911(2) 0.01594(9) Uani 1 1 d . . . . .
P1 P 0.48615(6) 0.54183(6) 0.25480(4) 0.01972(13) Uani 1 1 d . . . . .
P2 P 0.16082(7) 0.40727(7) 0.35389(4) 0.02166(14) Uani 1 1 d . . . . .
P3 P 0.09552(7) 0.33579(7) 0.13393(4) 0.02211(14) Uani 1 1 d . . . . .
C1 C 0.1736(3) -0.0795(3) 0.28246(17) 0.0247(5) Uani 1 1 d . . . . .
C2 C 0.2819(3) -0.0830(3) 0.22284(16) 0.0226(5) Uani 1 1 d . . . . .
C3 C 0.4314(3) -0.0024(2) 0.26557(15) 0.0206(5) Uani 1 1 d . . . . .
C4 C 0.4160(3) 0.0490(3) 0.35179(15) 0.0219(5) Uani 1 1 d . . . . .
C5 C 0.2552(3) 0.0015(3) 0.36318(16) 0.0244(5) Uani 1 1 d . . . . .
C6 C 0.0016(3) -0.1538(3) 0.2647(2) 0.0378(7) Uani 1 1 d . . . . .
H6A H -0.0313 -0.1564 0.2052 0.057 Uiso 1 1 calc R U . . .
H6B H -0.0501 -0.1014 0.3030 0.057 Uiso 1 1 calc R U . . .
H6C H -0.0256 -0.2521 0.2743 0.057 Uiso 1 1 calc R U . . .
C7 C 0.2448(3) -0.1570(3) 0.13026(18) 0.0350(6) Uani 1 1 d . . . . .
H7A H 0.2323 -0.2586 0.1253 0.052 Uiso 1 1 calc R U . . .
H7B H 0.3290 -0.1119 0.0979 0.052 Uiso 1 1 calc R U . . .
H7C H 0.1490 -0.1488 0.1072 0.052 Uiso 1 1 calc R U . . .
C8 C 0.5813(3) 0.0236(3) 0.22685(16) 0.0264(5) Uani 1 1 d . . . . .
H8A H 0.6354 0.1271 0.2339 0.040 Uiso 1 1 calc R U . . .
H8B H 0.5608 -0.0205 0.1658 0.040 Uiso 1 1 calc R U . . .
H8C H 0.6454 -0.0188 0.2556 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5468(3) 0.1332(3) 0.41987(17) 0.0327(6) Uani 1 1 d . . . . .
H9A H 0.6049 0.0720 0.4320 0.049 Uiso 1 1 calc R U . . .
H9B H 0.5058 0.1662 0.4720 0.049 Uiso 1 1 calc R U . . .
H9C H 0.6150 0.2162 0.4000 0.049 Uiso 1 1 calc R U . . .
C10 C 0.1863(3) 0.0137(3) 0.44669(18) 0.0363(6) Uani 1 1 d . . . . .
H10A H 0.0901 0.0328 0.4383 0.054 Uiso 1 1 calc R U . . .
H10B H 0.2590 0.0926 0.4890 0.054 Uiso 1 1 calc R U . . .
H10C H 0.1651 -0.0762 0.4671 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4782(4) 0.1992(4) 0.03981(18) 0.0433(7) Uani 1 1 d . . . . .
H11A H 0.4023 0.1248 -0.0033 0.065 Uiso 1 1 calc R U . . .
H11B H 0.5600 0.1641 0.0562 0.065 Uiso 1 1 calc R U . . .
H11C H 0.5229 0.2854 0.0161 0.065 Uiso 1 1 calc R U . . .
C12 C 0.5133(3) 0.7084(3) 0.33176(17) 0.0327(6) Uani 1 1 d . . . . .
H12A H 0.6194 0.7740 0.3341 0.049 Uiso 1 1 calc R U . . .
H12B H 0.4934 0.6866 0.3885 0.049 Uiso 1 1 calc R U . . .
H12C H 0.4416 0.7536 0.3138 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5637(3) 0.6191(3) 0.16357(17) 0.0345(6) Uani 1 1 d . . . . .
H13A H 0.4921 0.6592 0.1397 0.052 Uiso 1 1 calc R U . . .
H13B H 0.5770 0.5441 0.1196 0.052 Uiso 1 1 calc R U . . .
H13C H 0.6636 0.6952 0.1826 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6507(3) 0.4993(3) 0.2953(2) 0.0359(6) Uani 1 1 d . . . . .
H14A H 0.6687 0.4254 0.2526 0.054 Uiso 1 1 calc R U . . .
H14B H 0.6286 0.4638 0.3484 0.054 Uiso 1 1 calc R U . . .
H14C H 0.7428 0.5860 0.3067 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2653(3) 0.4222(3) 0.45719(15) 0.0307(6) Uani 1 1 d . . . . .
H15A H 0.3649 0.5001 0.4642 0.046 Uiso 1 1 calc R U . . .
H15B H 0.2820 0.3317 0.4591 0.046 Uiso 1 1 calc R U . . .
H15C H 0.2046 0.4428 0.5035 0.046 Uiso 1 1 calc R U . . .
C16 C 0.1124(3) 0.5720(3) 0.37773(18) 0.0370(7) Uani 1 1 d . . . . .
H16A H 0.0422 0.5733 0.3305 0.056 Uiso 1 1 calc R U . . .
H16B H 0.2068 0.6559 0.3848 0.056 Uiso 1 1 calc R U . . .
H16C H 0.0624 0.5745 0.4306 0.056 Uiso 1 1 calc R U . . .
C17 C -0.0251(3) 0.2746(3) 0.36517(17) 0.0361(6) Uani 1 1 d . . . . .
H17A H -0.0128 0.1815 0.3645 0.054 Uiso 1 1 calc R U . . .
H17B H -0.1005 0.2655 0.3176 0.054 Uiso 1 1 calc R U . . .
H17C H -0.0614 0.3059 0.4194 0.054 Uiso 1 1 calc R U . . .
C18 C -0.0440(3) 0.4299(4) 0.15011(18) 0.0415(7) Uani 1 1 d . . . . .
H18A H 0.0111 0.5337 0.1638 0.062 Uiso 1 1 calc R U . . .
H18B H -0.1031 0.4009 0.1974 0.062 Uiso 1 1 calc R U . . .
H18C H -0.1145 0.4052 0.0978 0.062 Uiso 1 1 calc R U . . .
C19 C 0.1534(3) 0.3806(3) 0.03094(16) 0.0360(6) Uani 1 1 d . . . . .
H19A H 0.2107 0.3201 0.0057 0.054 Uiso 1 1 calc R U . . .
H19B H 0.2189 0.4818 0.0399 0.054 Uiso 1 1 calc R U . . .
H19C H 0.0614 0.3638 -0.0078 0.054 Uiso 1 1 calc R U . . .
C20 C -0.0386(3) 0.1513(3) 0.09778(18) 0.0394(7) Uani 1 1 d . . . . .
H20A H -0.1181 0.1498 0.0547 0.059 Uiso 1 1 calc R U . . .
H20B H -0.0873 0.1157 0.1466 0.059 Uiso 1 1 calc R U . . .
H20C H 0.0178 0.0900 0.0727 0.059 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C5 2.265(2) . ?
Zn1 C1 2.311(2) . ?
Zn1 C4 2.340(2) . ?
Zn1 Ni1 2.3514(4) . ?
Zn1 C2 2.428(2) . ?
Zn1 C3 2.432(2) . ?
Zn1 Zn2 2.5246(4) . ?
Zn2 C11 1.967(3) . ?
Zn2 Ni1 2.3088(4) . ?
Ni1 P2 2.1457(6) . ?
Ni1 P3 2.1594(6) . ?
Ni1 P1 2.1596(6) . ?
P1 C13 1.833(3) . ?
P1 C12 1.833(3) . ?
P1 C14 1.836(3) . ?
P2 C15 1.834(2) . ?
P2 C17 1.835(3) . ?
P2 C16 1.841(3) . ?
P3 C20 1.835(3) . ?
P3 C19 1.836(3) . ?
P3 C18 1.840(3) . ?
C1 C2 1.414(3) . ?
C1 C5 1.428(4) . ?
C1 C6 1.507(3) . ?
C2 C3 1.422(3) . ?
C2 C7 1.504(4) . ?
C3 C4 1.414(3) . ?
C3 C8 1.503(3) . ?
C4 C5 1.433(3) . ?
C4 C9 1.501(3) . ?
C5 C10 1.504(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
C5 Zn1 C1 36.36(9) . . ?
C5 Zn1 C4 36.22(8) . . ?
C1 Zn1 C4 59.33(8) . . ?
C5 Zn1 Ni1 152.44(7) . . ?
C1 Zn1 Ni1 150.63(6) . . ?
C4 Zn1 Ni1 149.09(6) . . ?
C5 Zn1 C2 58.77(9) . . ?
C1 Zn1 C2 34.62(8) . . ?
C4 Zn1 C2 57.61(8) . . ?
Ni1 Zn1 C2 146.70(6) . . ?
C5 Zn1 C3 58.66(8) . . ?
C1 Zn1 C3 57.78(8) . . ?
C4 Zn1 C3 34.39(8) . . ?
Ni1 Zn1 C3 145.84(5) . . ?
C2 Zn1 C3 34.03(7) . . ?
C5 Zn1 Zn2 151.10(7) . . ?
C1 Zn1 Zn2 124.33(7) . . ?
C4 Zn1 Zn2 122.29(6) . . ?
Ni1 Zn1 Zn2 56.389(11) . . ?
C2 Zn1 Zn2 94.32(6) . . ?
C3 Zn1 Zn2 93.40(6) . . ?
C11 Zn2 Ni1 160.01(10) . . ?
C11 Zn2 Zn1 141.91(10) . . ?
Ni1 Zn2 Zn1 58.015(11) . . ?
P2 Ni1 P3 106.34(3) . . ?
P2 Ni1 P1 106.12(3) . . ?
P3 Ni1 P1 121.10(3) . . ?
P2 Ni1 Zn2 155.20(2) . . ?
P3 Ni1 Zn2 85.20(2) . . ?
P1 Ni1 Zn2 85.15(2) . . ?
P2 Ni1 Zn1 89.61(2) . . ?
P3 Ni1 Zn1 114.83(2) . . ?
P1 Ni1 Zn1 113.12(2) . . ?
Zn2 Ni1 Zn1 65.595(12) . . ?
C13 P1 C12 98.98(13) . . ?
C13 P1 C14 100.35(13) . . ?
C12 P1 C14 99.14(14) . . ?
C13 P1 Ni1 120.85(9) . . ?
C12 P1 Ni1 118.67(9) . . ?
C14 P1 Ni1 115.04(9) . . ?
C15 P2 C17 99.56(13) . . ?
C15 P2 C16 99.25(13) . . ?
C17 P2 C16 99.69(14) . . ?
C15 P2 Ni1 118.88(9) . . ?
C17 P2 Ni1 117.98(10) . . ?
C16 P2 Ni1 117.75(10) . . ?
C20 P3 C19 100.32(14) . . ?
C20 P3 C18 99.43(15) . . ?
C19 P3 C18 98.49(14) . . ?
C20 P3 Ni1 116.22(9) . . ?
C19 P3 Ni1 120.70(9) . . ?
C18 P3 Ni1 117.85(10) . . ?
C2 C1 C5 108.5(2) . . ?
C2 C1 C6 125.7(2) . . ?
C5 C1 C6 125.8(2) . . ?
C2 C1 Zn1 77.22(14) . . ?
C5 C1 Zn1 70.07(13) . . ?
C6 C1 Zn1 120.59(17) . . ?
C1 C2 C3 107.9(2) . . ?
C1 C2 C7 125.9(2) . . ?
C3 C2 C7 126.2(2) . . ?
C1 C2 Zn1 68.16(14) . . ?
C3 C2 Zn1 73.15(13) . . ?
C7 C2 Zn1 123.51(17) . . ?
C4 C3 C2 108.3(2) . . ?
C4 C3 C8 125.3(2) . . ?
C2 C3 C8 126.4(2) . . ?
C4 C3 Zn1 69.24(13) . . ?
C2 C3 Zn1 72.83(13) . . ?
C8 C3 Zn1 124.04(16) . . ?
C3 C4 C5 108.2(2) . . ?
C3 C4 C9 125.4(2) . . ?
C5 C4 C9 126.4(2) . . ?
C3 C4 Zn1 76.37(13) . . ?
C5 C4 Zn1 69.03(13) . . ?
C9 C4 Zn1 122.39(18) . . ?
C1 C5 C4 107.1(2) . . ?
C1 C5 C10 125.7(2) . . ?
C4 C5 C10 126.6(2) . . ?
C1 C5 Zn1 73.57(13) . . ?
C4 C5 Zn1 74.74(13) . . ?
C10 C5 Zn1 124.54(18) . . ?

_refine_diff_density_max         1.224
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.098

_shelxl_version_number           2014-3


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_om714_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 1478227'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H54 Ni P2 Zn4'
_chemical_formula_sum            'C28 H54 Ni P2 Zn4'
_chemical_formula_weight         772.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.8240(9)
_cell_length_b                   17.8591(10)
_cell_length_c                   16.3145(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.362(5)
_cell_angle_gamma                90
_cell_volume                     3442.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    104(2)
_cell_measurement_reflns_used    7460
_cell_measurement_theta_min      4.1660
_cell_measurement_theta_max      28.2060

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    3.392
_shelx_estimated_absorpt_T_min   0.484
_shelx_estimated_absorpt_T_max   0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      104(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur2, Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.4171
_diffrn_reflns_number            14063
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.859
_diffrn_reflns_theta_max         29.167
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14063
_reflns_number_gt                8985
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'enCIFer (Allen et al., 2004)'

_refine_special_details          
;
 Refined as a 2-component 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)+(0.0484P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14063
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.940
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.15176(5) 0.11744(3) 0.74688(3) 0.01685(13) Uani 1 1 d . . . . .
Zn2 Zn 0.11675(5) 0.28210(3) 0.72966(3) 0.01738(14) Uani 1 1 d . . . . .
Zn3 Zn -0.08710(5) 0.23578(3) 0.65537(3) 0.01897(14) Uani 1 1 d . . . . .
Zn4 Zn -0.05906(5) 0.24479(3) 0.82431(3) 0.01820(14) Uani 1 1 d . . . . .
Ni1 Ni 0.03116(5) 0.16530(3) 0.73848(4) 0.01270(14) Uani 1 1 d . . . . .
P1 P 0.11341(12) 0.11215(7) 0.84313(8) 0.0172(3) Uani 1 1 d . . . . .
P2 P 0.09710(11) 0.11151(7) 0.63235(8) 0.0174(3) Uani 1 1 d . . . . .
C1 C -0.2683(4) 0.0433(3) 0.8212(3) 0.0157(11) Uani 1 1 d . . . . .
C2 C -0.3316(4) 0.1076(3) 0.7966(3) 0.0189(12) Uani 1 1 d . . . . .
C3 C -0.3445(4) 0.1088(3) 0.7106(3) 0.0186(11) Uani 1 1 d . . . . .
C4 C -0.2891(4) 0.0450(3) 0.6793(3) 0.0183(12) Uani 1 1 d . . . . .
C5 C -0.2419(4) 0.0036(3) 0.7483(3) 0.0171(10) Uani 1 1 d . . . . .
C6 C -0.2405(5) 0.0176(3) 0.9064(3) 0.0268(13) Uani 1 1 d . . . . .
H6A H -0.2427 0.0596 0.9431 0.040 Uiso 1 1 d R U . . .
H6B H -0.1661 -0.0040 0.9092 0.040 Uiso 1 1 d R U . . .
H6C H -0.2948 -0.0192 0.9220 0.040 Uiso 1 1 d R U . . .
C7 C -0.3808(5) 0.1638(3) 0.8536(3) 0.0272(13) Uani 1 1 d . . . . .
H7A H -0.3852 0.2119 0.8273 0.041 Uiso 1 1 d R U . . .
H7B H -0.3338 0.1674 0.9029 0.041 Uiso 1 1 d R U . . .
H7C H -0.4553 0.1479 0.8671 0.041 Uiso 1 1 d R U . . .
C8 C -0.4096(5) 0.1647(3) 0.6592(3) 0.0290(13) Uani 1 1 d . . . . .
H8A H -0.4864 0.1479 0.6510 0.043 Uiso 1 1 d R U . . .
H8B H -0.3757 0.1698 0.6070 0.043 Uiso 1 1 d R U . . .
H8C H -0.4086 0.2122 0.6868 0.043 Uiso 1 1 d R U . . .
C9 C -0.2868(5) 0.0218(3) 0.5912(3) 0.0296(14) Uani 1 1 d . . . . .
H9A H -0.3626 0.0118 0.5708 0.044 Uiso 1 1 d R U . . .
H9B H -0.2418 -0.0227 0.5867 0.044 Uiso 1 1 d R U . . .
H9C H -0.2548 0.0612 0.5597 0.044 Uiso 1 1 d R U . . .
C10 C -0.1879(4) -0.0721(3) 0.7455(3) 0.0262(12) Uani 1 1 d . . . . .
H10A H -0.1276 -0.0749 0.7866 0.039 Uiso 1 1 d R U . . .
H10B H -0.1582 -0.0800 0.6924 0.039 Uiso 1 1 d R U . . .
H10C H -0.2433 -0.1099 0.7558 0.039 Uiso 1 1 d R U . . .
C11 C 0.1520(4) 0.3942(3) 0.6660(3) 0.0183(11) Uani 1 1 d . . . . .
C12 C 0.2494(4) 0.3502(3) 0.6691(3) 0.0186(12) Uani 1 1 d . . . . .
C13 C 0.2858(4) 0.3414(3) 0.7524(3) 0.0177(11) Uani 1 1 d . . . . .
C14 C 0.2081(4) 0.3801(3) 0.8010(3) 0.0161(11) Uani 1 1 d . . . . .
C15 C 0.1245(4) 0.4128(2) 0.7468(3) 0.0161(11) Uani 1 1 d . . . . .
C16 C 0.0866(5) 0.4214(3) 0.5907(3) 0.0285(13) Uani 1 1 d . . . . .
H16A H 0.1211 0.4662 0.5709 0.043 Uiso 1 1 d R U . . .
H16B H 0.0098 0.4319 0.6039 0.043 Uiso 1 1 d R U . . .
H16C H 0.0874 0.3835 0.5491 0.043 Uiso 1 1 d R U . . .
C17 C 0.3162(5) 0.3227(3) 0.5978(3) 0.0308(14) Uani 1 1 d . . . . .
H17A H 0.2650 0.3132 0.5518 0.046 Uiso 1 1 d R U . . .
H17B H 0.3555 0.2773 0.6128 0.046 Uiso 1 1 d R U . . .
H17C H 0.3700 0.3602 0.5833 0.046 Uiso 1 1 d R U . . .
C18 C 0.3941(5) 0.3045(3) 0.7834(3) 0.0309(14) Uani 1 1 d . . . . .
H18A H 0.4574 0.3357 0.7713 0.046 Uiso 1 1 d R U . . .
H18B H 0.4018 0.2569 0.7570 0.046 Uiso 1 1 d R U . . .
H18C H 0.3919 0.2974 0.8416 0.046 Uiso 1 1 d R U . . .
C19 C 0.2098(5) 0.3840(3) 0.8926(3) 0.0286(14) Uani 1 1 d . . . . .
H19A H 0.2715 0.3544 0.9150 0.043 Uiso 1 1 d R U . . .
H19B H 0.1397 0.3650 0.9119 0.043 Uiso 1 1 d R U . . .
H19C H 0.2193 0.4351 0.9097 0.043 Uiso 1 1 d R U . . .
C20 C 0.0266(4) 0.4594(3) 0.7718(3) 0.0273(13) Uani 1 1 d . . . . .
H20A H 0.0406 0.5109 0.7589 0.041 Uiso 1 1 d R U . . .
H20B H 0.0175 0.4544 0.8298 0.041 Uiso 1 1 d R U . . .
H20C H -0.0410 0.4429 0.7427 0.041 Uiso 1 1 d R U . . .
C21 C -0.1763(5) 0.2889(3) 0.5702(3) 0.0331(14) Uani 1 1 d . . . . .
H21A H -0.1260 0.3129 0.5337 0.050 Uiso 1 1 d R U . . .
H21B H -0.2231 0.3259 0.5947 0.050 Uiso 1 1 d R U . . .
H21C H -0.2232 0.2537 0.5401 0.050 Uiso 1 1 d R U . . .
C22 C -0.1242(5) 0.3043(3) 0.9108(3) 0.0286(13) Uani 1 1 d . . . . .
H22A H -0.2019 0.2904 0.9164 0.043 Uiso 1 1 d R U . . .
H22B H -0.1199 0.3564 0.8969 0.043 Uiso 1 1 d R U . . .
H22C H -0.0826 0.2955 0.9617 0.043 Uiso 1 1 d R U . . .
C23 C 0.0647(5) 0.1309(3) 0.9459(3) 0.0298(14) Uani 1 1 d . . . . .
H23A H -0.0141 0.1185 0.9479 0.045 Uiso 1 1 d R U . . .
H23B H 0.0753 0.1830 0.9588 0.045 Uiso 1 1 d R U . . .
H23C H 0.1073 0.1010 0.9852 0.045 Uiso 1 1 d R U . . .
C24 C 0.2643(5) 0.1277(3) 0.8603(3) 0.0291(13) Uani 1 1 d . . . . .
H24A H 0.2900 0.1028 0.9098 0.044 Uiso 1 1 d R U . . .
H24B H 0.2784 0.1805 0.8655 0.044 Uiso 1 1 d R U . . .
H24C H 0.3041 0.1083 0.8149 0.044 Uiso 1 1 d R U . . .
C25 C 0.1094(5) 0.0107(3) 0.8440(3) 0.0307(14) Uani 1 1 d . . . . .
H25A H 0.1565 -0.0086 0.8023 0.046 Uiso 1 1 d R U . . .
H25B H 0.0329 -0.0058 0.8335 0.046 Uiso 1 1 d R U . . .
H25C H 0.1364 -0.0073 0.8967 0.046 Uiso 1 1 d R U . . .
C26 C 0.0496(5) 0.0162(3) 0.6115(3) 0.0280(13) Uani 1 1 d . . . . .
H26A H 0.0868 -0.0031 0.5648 0.042 Uiso 1 1 d R U . . .
H26B H -0.0307 0.0162 0.6005 0.042 Uiso 1 1 d R U . . .
H26C H 0.0675 -0.0147 0.6584 0.042 Uiso 1 1 d R U . . .
C27 C 0.2516(5) 0.0992(3) 0.6322(3) 0.0267(13) Uani 1 1 d . . . . .
H27A H 0.2754 0.0661 0.6760 0.040 Uiso 1 1 d R U . . .
H27B H 0.2879 0.1469 0.6399 0.040 Uiso 1 1 d R U . . .
H27C H 0.2722 0.0782 0.5807 0.040 Uiso 1 1 d R U . . .
C28 C 0.0732(5) 0.1522(3) 0.5302(3) 0.0346(15) Uani 1 1 d . . . . .
H28A H 0.1101 0.1221 0.4905 0.052 Uiso 1 1 d R U . . .
H28B H 0.1034 0.2020 0.5297 0.052 Uiso 1 1 d R U . . .
H28C H -0.0066 0.1537 0.5170 0.052 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C1 2.294(5) . ?
Zn1 C5 2.295(4) . ?
Zn1 C2 2.314(5) . ?
Zn1 C4 2.319(5) . ?
Zn1 Ni1 2.3349(8) . ?
Zn1 C3 2.336(5) . ?
Zn1 Zn3 2.7155(8) . ?
Zn1 Zn4 2.8028(8) . ?
Zn2 C12 2.246(5) . ?
Zn2 C13 2.280(5) . ?
Zn2 C11 2.302(5) . ?
Zn2 Ni1 2.3256(8) . ?
Zn2 C14 2.340(5) . ?
Zn2 C15 2.352(4) . ?
Zn2 Zn4 2.7228(8) . ?
Zn2 Zn3 2.7789(8) . ?
Zn3 C21 1.954(5) . ?
Zn3 Ni1 2.2853(8) . ?
Zn3 Zn4 2.7672(8) . ?
Zn4 C22 1.950(5) . ?
Zn4 Ni1 2.2885(8) . ?
Ni1 P1 2.1506(14) . ?
Ni1 P2 2.1540(14) . ?
P1 C25 1.813(5) . ?
P1 C24 1.815(6) . ?
P1 C23 1.826(5) . ?
P2 C26 1.819(5) . ?
P2 C28 1.828(5) . ?
P2 C27 1.840(6) . ?
C1 C2 1.419(7) . ?
C1 C5 1.430(7) . ?
C1 C6 1.488(7) . ?
C2 C3 1.405(6) . ?
C2 C7 1.502(7) . ?
C3 C4 1.419(7) . ?
C3 C8 1.497(7) . ?
C4 C5 1.441(7) . ?
C4 C9 1.497(7) . ?
C5 C10 1.497(7) . ?
C11 C12 1.394(7) . ?
C11 C15 1.411(7) . ?
C11 C16 1.504(7) . ?
C12 C13 1.418(7) . ?
C12 C17 1.514(7) . ?
C13 C14 1.417(7) . ?
C13 C18 1.508(7) . ?
C14 C15 1.423(7) . ?
C14 C19 1.495(6) . ?
C15 C20 1.496(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Zn1 C5 36.31(16) . . ?
C1 Zn1 C2 35.87(17) . . ?
C5 Zn1 C2 59.68(17) . . ?
C1 Zn1 C4 60.34(15) . . ?
C5 Zn1 C4 36.38(17) . . ?
C2 Zn1 C4 59.23(17) . . ?
C1 Zn1 Ni1 145.14(12) . . ?
C5 Zn1 Ni1 139.13(12) . . ?
C2 Zn1 Ni1 156.27(13) . . ?
C4 Zn1 Ni1 143.96(13) . . ?
C1 Zn1 C3 59.62(17) . . ?
C5 Zn1 C3 59.70(17) . . ?
C2 Zn1 C3 35.17(16) . . ?
C4 Zn1 C3 35.49(18) . . ?
Ni1 Zn1 C3 154.94(12) . . ?
C1 Zn1 Zn3 158.25(13) . . ?
C5 Zn1 Zn3 146.73(12) . . ?
C2 Zn1 Zn3 122.39(13) . . ?
C4 Zn1 Zn3 112.34(12) . . ?
Ni1 Zn1 Zn3 53.16(2) . . ?
C3 Zn1 Zn3 101.90(12) . . ?
C1 Zn1 Zn4 117.54(12) . . ?
C5 Zn1 Zn4 152.49(12) . . ?
C2 Zn1 Zn4 104.58(13) . . ?
C4 Zn1 Zn4 156.92(14) . . ?
Ni1 Zn1 Zn4 51.93(2) . . ?
C3 Zn1 Zn4 121.82(13) . . ?
Zn3 Zn1 Zn4 60.17(2) . . ?
C12 Zn2 C13 36.50(18) . . ?
C12 Zn2 C11 35.67(18) . . ?
C13 Zn2 C11 59.69(17) . . ?
C12 Zn2 Ni1 145.74(13) . . ?
C13 Zn2 Ni1 141.99(12) . . ?
C11 Zn2 Ni1 153.56(13) . . ?
C12 Zn2 C14 59.84(16) . . ?
C13 Zn2 C14 35.71(17) . . ?
C11 Zn2 C14 59.06(16) . . ?
Ni1 Zn2 C14 146.40(11) . . ?
C12 Zn2 C15 59.37(17) . . ?
C13 Zn2 C15 59.32(16) . . ?
C11 Zn2 C15 35.28(17) . . ?
Ni1 Zn2 C15 153.85(12) . . ?
C14 Zn2 C15 35.32(16) . . ?
C12 Zn2 Zn4 160.99(13) . . ?
C13 Zn2 Zn4 134.95(13) . . ?
C11 Zn2 Zn4 128.71(14) . . ?
Ni1 Zn2 Zn4 53.21(2) . . ?
C14 Zn2 Zn4 104.39(12) . . ?
C15 Zn2 Zn4 101.67(12) . . ?
C12 Zn2 Zn3 125.32(13) . . ?
C13 Zn2 Zn3 161.52(12) . . ?
C11 Zn2 Zn3 103.40(13) . . ?
Ni1 Zn2 Zn3 52.28(2) . . ?
C14 Zn2 Zn3 144.44(13) . . ?
C15 Zn2 Zn3 112.10(12) . . ?
Zn4 Zn2 Zn3 60.38(2) . . ?
C21 Zn3 Ni1 171.11(18) . . ?
C21 Zn3 Zn1 127.77(18) . . ?
Ni1 Zn3 Zn1 54.85(2) . . ?
C21 Zn3 Zn4 135.94(18) . . ?
Ni1 Zn3 Zn4 52.82(2) . . ?
Zn1 Zn3 Zn4 61.48(2) . . ?
C21 Zn3 Zn2 126.76(18) . . ?
Ni1 Zn3 Zn2 53.60(2) . . ?
Zn1 Zn3 Zn2 104.52(2) . . ?
Zn4 Zn3 Zn2 58.81(2) . . ?
C22 Zn4 Ni1 171.39(16) . . ?
C22 Zn4 Zn2 127.62(17) . . ?
Ni1 Zn4 Zn2 54.47(2) . . ?
C22 Zn4 Zn3 135.86(16) . . ?
Ni1 Zn4 Zn3 52.72(2) . . ?
Zn2 Zn4 Zn3 60.81(2) . . ?
C22 Zn4 Zn1 127.55(18) . . ?
Ni1 Zn4 Zn1 53.44(2) . . ?
Zn2 Zn4 Zn1 103.68(2) . . ?
Zn3 Zn4 Zn1 58.35(2) . . ?
P1 Ni1 P2 105.93(5) . . ?
P1 Ni1 Zn3 163.70(5) . . ?
P2 Ni1 Zn3 90.09(4) . . ?
P1 Ni1 Zn4 89.71(4) . . ?
P2 Ni1 Zn4 164.10(5) . . ?
Zn3 Ni1 Zn4 74.46(3) . . ?
P1 Ni1 Zn2 105.15(5) . . ?
P2 Ni1 Zn2 100.22(4) . . ?
Zn3 Ni1 Zn2 74.12(3) . . ?
Zn4 Ni1 Zn2 72.32(3) . . ?
P1 Ni1 Zn1 100.46(5) . . ?
P2 Ni1 Zn1 104.52(4) . . ?
Zn3 Ni1 Zn1 71.99(3) . . ?
Zn4 Ni1 Zn1 74.63(3) . . ?
Zn2 Ni1 Zn1 137.60(3) . . ?
C25 P1 C24 100.2(3) . . ?
C25 P1 C23 99.6(3) . . ?
C24 P1 C23 100.1(3) . . ?
C25 P1 Ni1 115.87(18) . . ?
C24 P1 Ni1 117.67(18) . . ?
C23 P1 Ni1 119.92(18) . . ?
C26 P2 C28 99.6(3) . . ?
C26 P2 C27 100.7(3) . . ?
C28 P2 C27 99.3(3) . . ?
C26 P2 Ni1 116.63(18) . . ?
C28 P2 Ni1 120.53(19) . . ?
C27 P2 Ni1 116.55(17) . . ?
C2 C1 C5 107.2(4) . . ?
C2 C1 C6 127.4(4) . . ?
C5 C1 C6 125.2(5) . . ?
C2 C1 Zn1 72.9(3) . . ?
C5 C1 Zn1 71.9(3) . . ?
C6 C1 Zn1 123.9(3) . . ?
C3 C2 C1 109.2(4) . . ?
C3 C2 C7 125.4(5) . . ?
C1 C2 C7 125.3(4) . . ?
C3 C2 Zn1 73.3(3) . . ?
C1 C2 Zn1 71.3(3) . . ?
C7 C2 Zn1 123.4(4) . . ?
C2 C3 C4 108.4(4) . . ?
C2 C3 C8 127.0(5) . . ?
C4 C3 C8 124.6(5) . . ?
C2 C3 Zn1 71.6(3) . . ?
C4 C3 Zn1 71.6(3) . . ?
C8 C3 Zn1 124.9(3) . . ?
C3 C4 C5 107.5(4) . . ?
C3 C4 C9 126.5(5) . . ?
C5 C4 C9 125.9(5) . . ?
C3 C4 Zn1 72.9(3) . . ?
C5 C4 Zn1 70.9(3) . . ?
C9 C4 Zn1 124.8(4) . . ?
C1 C5 C4 107.7(4) . . ?
C1 C5 C10 125.5(4) . . ?
C4 C5 C10 126.3(4) . . ?
C1 C5 Zn1 71.8(3) . . ?
C4 C5 Zn1 72.7(3) . . ?
C10 C5 Zn1 127.0(3) . . ?
C12 C11 C15 108.7(4) . . ?
C12 C11 C16 127.4(5) . . ?
C15 C11 C16 123.9(5) . . ?
C12 C11 Zn2 70.0(3) . . ?
C15 C11 Zn2 74.3(3) . . ?
C16 C11 Zn2 123.6(3) . . ?
C11 C12 C13 108.4(4) . . ?
C11 C12 C17 127.7(5) . . ?
C13 C12 C17 123.6(5) . . ?
C11 C12 Zn2 74.3(3) . . ?
C13 C12 Zn2 73.0(3) . . ?
C17 C12 Zn2 123.9(3) . . ?
C14 C13 C12 107.7(4) . . ?
C14 C13 C18 125.9(4) . . ?
C12 C13 C18 126.1(4) . . ?
C14 C13 Zn2 74.5(3) . . ?
C12 C13 Zn2 70.5(3) . . ?
C18 C13 Zn2 125.3(3) . . ?
C13 C14 C15 107.6(4) . . ?
C13 C14 C19 126.8(5) . . ?
C15 C14 C19 125.5(5) . . ?
C13 C14 Zn2 69.8(3) . . ?
C15 C14 Zn2 72.8(3) . . ?
C19 C14 Zn2 121.2(3) . . ?
C11 C15 C14 107.7(4) . . ?
C11 C15 C20 126.6(4) . . ?
C14 C15 C20 125.7(4) . . ?
C11 C15 Zn2 70.4(3) . . ?
C14 C15 Zn2 71.9(3) . . ?
C20 C15 Zn2 123.9(3) . . ?

_refine_diff_density_max         1.142
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.130

_shelxl_version_number           2014-3


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_om959
_database_code_depnum_ccdc_archive 'CCDC 1478228'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H126 P2 Pd3 Zn6, 3(C7 H8)'
_chemical_formula_sum            'C97 H150 P2 Pd3 Zn6'
_chemical_formula_weight         2089.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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                   12.2816(3)
_cell_length_b                   13.0205(4)
_cell_length_c                   29.8246(8)
_cell_angle_alpha                100.247(2)
_cell_angle_beta                 97.965(2)
_cell_angle_gamma                90.646(2)
_cell_volume                     4644.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18129
_cell_measurement_theta_min      3.4590
_cell_measurement_theta_max      73.3210

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    6.886
_shelx_estimated_absorpt_T_min   0.518
_shelx_estimated_absorpt_T_max   0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4372
_diffrn_reflns_number            43311
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.452
_diffrn_reflns_theta_max         74.188
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18285
_reflns_number_gt                15057
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'enCIFer (Allen et al., 2004)'

_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)+(0.0456P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18285
_refine_ls_number_parameters     1058
_refine_ls_number_restraints     364
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.95390(4) 0.22790(4) 0.32957(2) 0.02721(10) Uani 1 1 d . . . . .
Zn2 Zn 0.91163(4) 0.35083(4) 0.20344(2) 0.02588(10) Uani 1 1 d . . . . .
Zn3 Zn 0.92950(4) 0.12469(4) 0.17231(2) 0.02973(11) Uani 1 1 d . . . . .
Zn4 Zn 1.16728(4) 0.19039(4) 0.30745(2) 0.02977(11) Uani 1 1 d . . . . .
Zn5 Zn 1.15492(4) 0.11826(4) 0.21513(2) 0.02741(10) Uani 1 1 d . . . . .
Zn6 Zn 1.15078(4) 0.36956(3) 0.24862(2) 0.02375(10) Uani 1 1 d . . . . .
Pd1 Pd 1.09851(2) 0.36809(2) 0.32702(2) 0.02087(6) Uani 1 1 d . . . . .
Pd2 Pd 1.08192(2) 0.25727(2) 0.17247(2) 0.01940(6) Uani 1 1 d . . . . .
Pd3 Pd 1.01471(2) 0.22750(2) 0.25073(2) 0.01809(5) Uani 1 1 d . . . . .
P1 P 1.18613(7) 0.50005(6) 0.38290(3) 0.02221(16) Uani 1 1 d . . . . .
P2 P 1.16690(7) 0.29214(6) 0.11223(3) 0.02144(16) Uani 1 1 d . . . . .
C1 C 1.2263(3) 0.4678(3) 0.44173(11) 0.0264(7) Uani 1 1 d . . . . .
H1 H 1.1603 0.4806 0.4579 0.032 Uiso 1 1 calc R U . . .
C2 C 1.2482(3) 0.3517(3) 0.43863(12) 0.0309(8) Uani 1 1 d . . . . .
H2A H 1.3131 0.3350 0.4227 0.037 Uiso 1 1 calc R U . . .
H2B H 1.1842 0.3102 0.4201 0.037 Uiso 1 1 calc R U . . .
C3 C 1.2689(3) 0.3207(3) 0.48628(13) 0.0358(8) Uani 1 1 d . . . . .
H3A H 1.2009 0.3291 0.5007 0.043 Uiso 1 1 calc R U . . .
H3B H 1.2877 0.2462 0.4828 0.043 Uiso 1 1 calc R U . . .
C4 C 1.3619(3) 0.3871(3) 0.51735(13) 0.0387(9) Uani 1 1 d . . . . .
H4A H 1.4319 0.3721 0.5050 0.046 Uiso 1 1 calc R U . . .
H4B H 1.3694 0.3691 0.5485 0.046 Uiso 1 1 calc R U . . .
C5 C 1.3395(3) 0.5034(3) 0.52055(12) 0.0365(9) Uani 1 1 d . . . . .
H5A H 1.2734 0.5196 0.5358 0.044 Uiso 1 1 calc R U . . .
H5B H 1.4026 0.5453 0.5396 0.044 Uiso 1 1 calc R U . . .
C6 C 1.3214(3) 0.5332(3) 0.47280(12) 0.0314(8) Uani 1 1 d . . . . .
H6A H 1.3895 0.5221 0.4586 0.038 Uiso 1 1 calc R U . . .
H6B H 1.3049 0.6082 0.4758 0.038 Uiso 1 1 calc R U . . .
C7 C 1.3141(3) 0.5575(3) 0.36897(11) 0.0275(7) Uani 1 1 d . . . . .
H7 H 1.3485 0.6081 0.3967 0.033 Uiso 1 1 calc R U . . .
C8 C 1.3954(3) 0.4721(3) 0.35807(12) 0.0305(7) Uani 1 1 d . . . . .
H8A H 1.3593 0.4171 0.3330 0.037 Uiso 1 1 calc R U . . .
H8B H 1.4157 0.4398 0.3856 0.037 Uiso 1 1 calc R U . . .
C9 C 1.5002(3) 0.5130(3) 0.34361(14) 0.0383(9) Uani 1 1 d . . . . .
H9A H 1.5416 0.5616 0.3699 0.046 Uiso 1 1 calc R U . . .
H9B H 1.5475 0.4539 0.3348 0.046 Uiso 1 1 calc R U . . .
C10 C 1.4720(3) 0.5693(3) 0.30322(13) 0.0377(9) Uani 1 1 d . . . . .
H10A H 1.5403 0.5978 0.2952 0.045 Uiso 1 1 calc R U . . .
H10B H 1.4360 0.5194 0.2761 0.045 Uiso 1 1 calc R U . . .
C11 C 1.3959(3) 0.6571(3) 0.31553(13) 0.0370(9) Uani 1 1 d . . . . .
H11A H 1.3780 0.6929 0.2889 0.044 Uiso 1 1 calc R U . . .
H11B H 1.4338 0.7087 0.3416 0.044 Uiso 1 1 calc R U . . .
C12 C 1.2890(3) 0.6171(3) 0.32877(12) 0.0303(7) Uani 1 1 d . . . . .
H12A H 1.2476 0.5703 0.3019 0.036 Uiso 1 1 calc R U . . .
H12B H 1.2427 0.6768 0.3378 0.036 Uiso 1 1 calc R U . . .
C13 C 1.0983(3) 0.6151(3) 0.39264(11) 0.0261(7) Uani 1 1 d . . . . .
H13 H 1.0769 0.6340 0.3616 0.031 Uiso 1 1 calc R U . . .
C14 C 1.1507(3) 0.7154(3) 0.42356(12) 0.0324(8) Uani 1 1 d . . . . .
H14A H 1.1678 0.7038 0.4557 0.039 Uiso 1 1 calc R U . . .
H14B H 1.2204 0.7335 0.4132 0.039 Uiso 1 1 calc R U . . .
C15 C 1.0720(4) 0.8055(3) 0.42166(14) 0.0420(10) Uani 1 1 d . . . . .
H15A H 1.1054 0.8686 0.4429 0.050 Uiso 1 1 calc R U . . .
H15B H 1.0611 0.8213 0.3901 0.050 Uiso 1 1 calc R U . . .
C16 C 0.9612(4) 0.7794(3) 0.43486(14) 0.0408(9) Uani 1 1 d . . . . .
H16A H 0.9107 0.8365 0.4303 0.049 Uiso 1 1 calc R U . . .
H16B H 0.9706 0.7744 0.4679 0.049 Uiso 1 1 calc R U . . .
C17 C 0.9104(3) 0.6772(3) 0.40648(13) 0.0379(9) Uani 1 1 d . . . . .
H17A H 0.8905 0.6855 0.3740 0.046 Uiso 1 1 calc R U . . .
H17B H 0.8422 0.6596 0.4181 0.046 Uiso 1 1 calc R U . . .
C18 C 0.9900(3) 0.5883(3) 0.40879(12) 0.0292(7) Uani 1 1 d . . . . .
H18A H 0.9560 0.5235 0.3891 0.035 Uiso 1 1 calc R U . . .
H18B H 1.0050 0.5758 0.4408 0.035 Uiso 1 1 calc R U . . .
C19 C 1.2423(3) 0.4218(3) 0.12392(11) 0.0274(7) Uani 1 1 d . . . . .
H19 H 1.2661 0.4342 0.0945 0.033 Uiso 1 1 calc R U . . .
C20 C 1.1644(3) 0.5069(3) 0.13916(12) 0.0300(7) Uani 1 1 d . . . . .
H20A H 1.1344 0.4919 0.1666 0.036 Uiso 1 1 calc R U . . .
H20B H 1.1021 0.5066 0.1142 0.036 Uiso 1 1 calc R U . . .
C21 C 1.2226(4) 0.6152(3) 0.15088(14) 0.0396(9) Uani 1 1 d . . . . .
H21A H 1.2447 0.6343 0.1227 0.048 Uiso 1 1 calc R U . . .
H21B H 1.1714 0.6679 0.1630 0.048 Uiso 1 1 calc R U . . .
C22 C 1.3244(4) 0.6152(3) 0.18685(15) 0.0457(10) Uani 1 1 d . . . . .
H22A H 1.3631 0.6845 0.1929 0.055 Uiso 1 1 calc R U . . .
H22B H 1.3013 0.6029 0.2160 0.055 Uiso 1 1 calc R U . . .
C23 C 1.4024(3) 0.5318(3) 0.17081(14) 0.0399(9) Uani 1 1 d . . . . .
H23A H 1.4661 0.5325 0.1952 0.048 Uiso 1 1 calc R U . . .
H23B H 1.4303 0.5473 0.1431 0.048 Uiso 1 1 calc R U . . .
C24 C 1.3454(3) 0.4240(3) 0.15967(12) 0.0305(8) Uani 1 1 d . . . . .
H24A H 1.3244 0.4052 0.1881 0.037 Uiso 1 1 calc R U . . .
H24B H 1.3969 0.3716 0.1476 0.037 Uiso 1 1 calc R U . . .
C25 C 1.2762(3) 0.2018(3) 0.09511(11) 0.0273(7) Uani 1 1 d . . . . .
H25 H 1.3320 0.2051 0.1232 0.033 Uiso 1 1 calc R U . . .
C26 C 1.3386(3) 0.2291(3) 0.05753(13) 0.0344(8) Uani 1 1 d . . . . .
H26A H 1.2868 0.2264 0.0288 0.041 Uiso 1 1 calc R U . . .
H26B H 1.3706 0.3011 0.0671 0.041 Uiso 1 1 calc R U . . .
C27 C 1.4304(4) 0.1531(4) 0.04864(15) 0.0489(11) Uani 1 1 d . . . . .
H27A H 1.4682 0.1715 0.0237 0.059 Uiso 1 1 calc R U . . .
H27B H 1.4851 0.1598 0.0768 0.059 Uiso 1 1 calc R U . . .
C28 C 1.3866(4) 0.0424(4) 0.03519(15) 0.0505(12) Uani 1 1 d . . . . .
H28A H 1.4485 -0.0049 0.0313 0.061 Uiso 1 1 calc R U . . .
H28B H 1.3377 0.0339 0.0053 0.061 Uiso 1 1 calc R U . . .
C29 C 1.3225(4) 0.0124(3) 0.07165(14) 0.0417(10) Uani 1 1 d . . . . .
H29A H 1.2896 -0.0589 0.0607 0.050 Uiso 1 1 calc R U . . .
H29B H 1.3738 0.0118 0.1003 0.050 Uiso 1 1 calc R U . . .
C30 C 1.2317(3) 0.0883(3) 0.08196(12) 0.0320(8) Uani 1 1 d . . . . .
H30A H 1.1965 0.0699 0.1075 0.038 Uiso 1 1 calc R U . . .
H30B H 1.1749 0.0815 0.0545 0.038 Uiso 1 1 calc R U . . .
C31 C 1.0755(3) 0.2881(3) 0.05612(11) 0.0259(7) Uani 1 1 d . . . . .
H31 H 1.0830 0.2170 0.0378 0.031 Uiso 1 1 calc R U . . .
C32 C 1.1039(3) 0.3654(3) 0.02558(12) 0.0315(8) Uani 1 1 d . . . . .
H32A H 1.0935 0.4377 0.0411 0.038 Uiso 1 1 calc R U . . .
H32B H 1.1820 0.3594 0.0209 0.038 Uiso 1 1 calc R U . . .
C33 C 1.0298(3) 0.3425(3) -0.02132(12) 0.0360(8) Uani 1 1 d . . . . .
H33A H 1.0474 0.3944 -0.0401 0.043 Uiso 1 1 calc R U . . .
H33B H 1.0451 0.2724 -0.0378 0.043 Uiso 1 1 calc R U . . .
C34 C 0.9089(3) 0.3466(3) -0.01592(13) 0.0394(9) Uani 1 1 d . . . . .
H34A H 0.8639 0.3269 -0.0466 0.047 Uiso 1 1 calc R U . . .
H34B H 0.8918 0.4190 -0.0028 0.047 Uiso 1 1 calc R U . . .
C35 C 0.8790(3) 0.2730(3) 0.01549(13) 0.0360(8) Uani 1 1 d . . . . .
H35A H 0.8867 0.1998 0.0005 0.043 Uiso 1 1 calc R U . . .
H35B H 0.8013 0.2819 0.0204 0.043 Uiso 1 1 calc R U . . .
C36 C 0.9531(3) 0.2951(3) 0.06202(12) 0.0282(7) Uani 1 1 d . . . . .
H36A H 0.9346 0.2440 0.0810 0.034 Uiso 1 1 calc R U . . .
H36B H 0.9396 0.3657 0.0784 0.034 Uiso 1 1 calc R U . . .
C37 C 0.8065(3) 0.2426(3) 0.36991(12) 0.0269(7) Uani 1 1 d . . . . .
C38 C 0.8997(3) 0.2436(3) 0.40454(11) 0.0255(7) Uani 1 1 d . . . . .
C39 C 0.9494(3) 0.1455(3) 0.39600(12) 0.0273(7) Uani 1 1 d . . . . .
C40 C 0.8880(3) 0.0835(3) 0.35652(12) 0.0284(7) Uani 1 1 d . . . . .
C41 C 0.7994(3) 0.1437(3) 0.34043(13) 0.0302(7) Uani 1 1 d . . . . .
C42 C 0.7223(3) 0.3245(3) 0.36903(13) 0.0351(8) Uani 1 1 d . . . . .
H42A H 0.6814 0.3171 0.3379 0.053 Uiso 1 1 calc R U . . .
H42B H 0.7590 0.3938 0.3778 0.053 Uiso 1 1 calc R U . . .
H42C H 0.6714 0.3162 0.3908 0.053 Uiso 1 1 calc R U . . .
C43 C 0.9309(3) 0.3284(3) 0.44532(12) 0.0312(7) Uani 1 1 d . . . . .
H43A H 0.9129 0.3962 0.4367 0.047 Uiso 1 1 calc R U . . .
H43B H 1.0100 0.3276 0.4558 0.047 Uiso 1 1 calc R U . . .
H43C H 0.8901 0.3173 0.4702 0.047 Uiso 1 1 calc R U . . .
C44 C 1.0431(3) 0.1098(3) 0.42656(13) 0.0358(8) Uani 1 1 d . . . . .
H44A H 1.0808 0.0545 0.4085 0.054 Uiso 1 1 calc R U . . .
H44B H 1.0149 0.0827 0.4515 0.054 Uiso 1 1 calc R U . . .
H44C H 1.0950 0.1687 0.4396 0.054 Uiso 1 1 calc R U . . .
C45 C 0.9101(4) -0.0274(3) 0.33709(13) 0.0383(9) Uani 1 1 d . . . . .
H45A H 0.8540 -0.0537 0.3107 0.057 Uiso 1 1 calc R U . . .
H45B H 0.9079 -0.0705 0.3608 0.057 Uiso 1 1 calc R U . . .
H45C H 0.9830 -0.0305 0.3271 0.057 Uiso 1 1 calc R U . . .
C46 C 0.7070(4) 0.1066(3) 0.30181(15) 0.0421(9) Uani 1 1 d . . . . .
H46A H 0.7015 0.1548 0.2799 0.063 Uiso 1 1 calc R U . . .
H46B H 0.6376 0.1043 0.3144 0.063 Uiso 1 1 calc R U . . .
H46C H 0.7218 0.0366 0.2860 0.063 Uiso 1 1 calc R U . . .
C47 C 0.7418(3) 0.4178(3) 0.21449(13) 0.0305(7) Uani 1 1 d . . . . .
C48 C 0.8224(3) 0.4780(3) 0.24759(13) 0.0307(8) Uani 1 1 d . . . . .
C49 C 0.8891(3) 0.5335(3) 0.22461(13) 0.0323(8) Uani 1 1 d . . . . .
C50 C 0.8507(3) 0.5090(3) 0.17709(13) 0.0294(7) Uani 1 1 d . . . . .
C51 C 0.7595(3) 0.4364(3) 0.17041(12) 0.0307(7) Uani 1 1 d . . . . .
C52 C 0.6495(3) 0.3529(4) 0.22473(16) 0.0450(10) Uani 1 1 d . . . . .
H52A H 0.6232 0.3000 0.1975 0.067 Uiso 1 1 calc R U . . .
H52B H 0.5892 0.3979 0.2328 0.067 Uiso 1 1 calc R U . . .
H52C H 0.6761 0.3183 0.2506 0.067 Uiso 1 1 calc R U . . .
C53 C 0.8321(4) 0.4845(3) 0.29867(13) 0.0421(10) Uani 1 1 d . . . . .
H53A H 0.8389 0.4143 0.3060 0.063 Uiso 1 1 calc R U . . .
H53B H 0.7663 0.5159 0.3097 0.063 Uiso 1 1 calc R U . . .
H53C H 0.8973 0.5278 0.3137 0.063 Uiso 1 1 calc R U . . .
C54 C 0.9815(4) 0.6103(3) 0.24726(16) 0.0433(10) Uani 1 1 d . . . . .
H54A H 1.0306 0.6190 0.2248 0.065 Uiso 1 1 calc R U . . .
H54B H 1.0229 0.5842 0.2732 0.065 Uiso 1 1 calc R U . . .
H54C H 0.9511 0.6778 0.2585 0.065 Uiso 1 1 calc R U . . .
C55 C 0.8828(4) 0.5655(3) 0.14094(15) 0.0414(9) Uani 1 1 d . . . . .
H55A H 0.8828 0.5159 0.1121 0.062 Uiso 1 1 calc R U . . .
H55B H 0.9566 0.5979 0.1511 0.062 Uiso 1 1 calc R U . . .
H55C H 0.8301 0.6197 0.1360 0.062 Uiso 1 1 calc R U . . .
C56 C 0.6846(4) 0.4002(3) 0.12573(14) 0.0425(10) Uani 1 1 d . . . . .
H56A H 0.6396 0.4580 0.1180 0.064 Uiso 1 1 calc R U . . .
H56B H 0.6366 0.3421 0.1289 0.064 Uiso 1 1 calc R U . . .
H56C H 0.7289 0.3769 0.1012 0.064 Uiso 1 1 calc R U . . .
C57 C 0.7833(4) 0.0168(4) 0.15560(15) 0.0512(13) Uani 1 1 d . . . . .
C58 C 0.8694(4) -0.0502(4) 0.16688(14) 0.0489(12) Uani 1 1 d . . . . .
C59 C 0.9363(3) -0.0606(3) 0.13204(13) 0.0357(8) Uani 1 1 d . . . . .
C60 C 0.8937(3) 0.0000(3) 0.09894(12) 0.0297(7) Uani 1 1 d . . . . .
C61 C 0.7996(3) 0.0483(3) 0.11343(15) 0.0408(10) Uani 1 1 d . . . . .
C62 C 0.6807(5) 0.0385(7) 0.1778(2) 0.108(3) Uani 1 1 d . . . . .
H62A H 0.6175 0.0009 0.1577 0.162 Uiso 1 1 calc R U . . .
H62B H 0.6684 0.1136 0.1826 0.162 Uiso 1 1 calc R U . . .
H62C H 0.6896 0.0149 0.2075 0.162 Uiso 1 1 calc R U . . .
C63 C 0.8845(7) -0.1045(5) 0.20802(17) 0.093(3) Uani 1 1 d . . . . .
H63A H 0.8900 -0.1798 0.1975 0.140 Uiso 1 1 calc R U . . .
H63B H 0.8213 -0.0920 0.2248 0.140 Uiso 1 1 calc R U . . .
H63C H 0.9519 -0.0771 0.2284 0.140 Uiso 1 1 calc R U . . .
C64 C 1.0374(5) -0.1247(4) 0.13013(17) 0.0638(16) Uani 1 1 d . . . . .
H64A H 1.0197 -0.1958 0.1342 0.096 Uiso 1 1 calc R U . . .
H64B H 1.0956 -0.0928 0.1547 0.096 Uiso 1 1 calc R U . . .
H64C H 1.0627 -0.1273 0.1002 0.096 Uiso 1 1 calc R U . . .
C65 C 0.9341(4) 0.0021(3) 0.05435(13) 0.0399(9) Uani 1 1 d . . . . .
H65A H 0.9988 -0.0409 0.0522 0.060 Uiso 1 1 calc R U . . .
H65B H 0.9541 0.0742 0.0525 0.060 Uiso 1 1 calc R U . . .
H65C H 0.8760 -0.0256 0.0289 0.060 Uiso 1 1 calc R U . . .
C66 C 0.7210(4) 0.1100(4) 0.0863(2) 0.0730(19) Uani 1 1 d . . . . .
H66A H 0.7566 0.1320 0.0620 0.110 Uiso 1 1 calc R U . . .
H66B H 0.7001 0.1717 0.1069 0.110 Uiso 1 1 calc R U . . .
H66C H 0.6551 0.0664 0.0725 0.110 Uiso 1 1 calc R U . . .
C67 C 1.3604(4) 0.1326(4) 0.2750(2) 0.0271(10) Uani 0.736(5) 1 d D U P A 1
C68 C 1.3241(4) 0.1149(4) 0.31671(18) 0.0265(10) Uani 0.736(5) 1 d D U P A 1
C69 C 1.2671(6) 0.0114(6) 0.3053(2) 0.0290(13) Uani 0.736(5) 1 d D U P A 1
C70 C 1.2677(5) -0.0263(4) 0.2596(2) 0.0258(11) Uani 0.736(5) 1 d D U P A 1
C71 C 1.3238(5) 0.0495(5) 0.23998(17) 0.0272(10) Uani 0.736(5) 1 d D U P A 1
C72 C 1.4274(4) 0.2247(5) 0.2688(2) 0.0449(15) Uani 0.736(5) 1 d D U P A 1
H72A H 1.4801 0.2009 0.2487 0.067 Uiso 0.736(5) 1 d R U P A 1
H72B H 1.4652 0.2593 0.2981 0.067 Uiso 0.736(5) 1 d R U P A 1
H72C H 1.3798 0.2726 0.2554 0.067 Uiso 0.736(5) 1 d R U P A 1
C73 C 1.3850(5) 0.1595(4) 0.36389(18) 0.0403(14) Uani 0.736(5) 1 d D U P A 1
H73A H 1.4534 0.1254 0.3684 0.061 Uiso 0.736(5) 1 d R U P A 1
H73B H 1.3414 0.1488 0.3871 0.061 Uiso 0.736(5) 1 d R U P A 1
H73C H 1.3992 0.2330 0.3659 0.061 Uiso 0.736(5) 1 d R U P A 1
C74 C 1.2327(5) -0.0460(5) 0.3403(2) 0.0417(14) Uani 0.736(5) 1 d D U P A 1
H74A H 1.1792 -0.1002 0.3256 0.063 Uiso 0.736(5) 1 d R U P A 1
H74B H 1.2012 0.0017 0.3630 0.063 Uiso 0.736(5) 1 d R U P A 1
H74C H 1.2957 -0.0764 0.3550 0.063 Uiso 0.736(5) 1 d R U P A 1
C75 C 1.2278(5) -0.1356(4) 0.2362(2) 0.0417(14) Uani 0.736(5) 1 d D U P A 1
H75A H 1.2680 -0.1852 0.2516 0.063 Uiso 0.736(5) 1 d R U P A 1
H75B H 1.2396 -0.1466 0.2046 0.063 Uiso 0.736(5) 1 d R U P A 1
H75C H 1.1508 -0.1444 0.2377 0.063 Uiso 0.736(5) 1 d R U P A 1
C76 C 1.3633(5) 0.0284(5) 0.19316(19) 0.0457(15) Uani 0.736(5) 1 d D U P A 1
H76A H 1.3558 0.0899 0.1795 0.069 Uiso 0.736(5) 1 d R U P A 1
H76B H 1.3198 -0.0283 0.1736 0.069 Uiso 0.736(5) 1 d R U P A 1
H76C H 1.4392 0.0102 0.1968 0.069 Uiso 0.736(5) 1 d R U P A 1
C67' C 1.2368(14) -0.0264(12) 0.2679(5) 0.027(5) Uiso 0.264(5) 1 d D . P A 2
C68' C 1.2867(11) 0.0053(10) 0.2322(4) 0.024(3) Uiso 0.264(5) 1 d D . P A 2
C69' C 1.3551(12) 0.0981(12) 0.2525(5) 0.030(3) Uiso 0.264(5) 1 d D . P A 2
C70' C 1.3458(12) 0.1225(11) 0.2980(5) 0.028(3) Uiso 0.264(5) 1 d D . P A 2
C71' C 1.2748(15) 0.0425(12) 0.3087(5) 0.020(4) Uiso 0.264(5) 1 d D . P A 2
C72' C 1.1688(14) -0.1255(12) 0.2643(6) 0.046(4) Uiso 0.264(5) 1 d D . P A 2
H72D H 1.1972 -0.1622 0.2884 0.070 Uiso 0.264(5) 1 d R U P A 2
H72E H 1.1719 -0.1689 0.2350 0.070 Uiso 0.264(5) 1 d R U P A 2
H72F H 1.0939 -0.1085 0.2671 0.070 Uiso 0.264(5) 1 d R U P A 2
C73' C 1.2935(15) -0.0636(13) 0.1848(5) 0.046(4) Uiso 0.264(5) 1 d D . P A 2
H73D H 1.2364 -0.0447 0.1626 0.069 Uiso 0.264(5) 1 d R U P A 2
H73E H 1.2829 -0.1357 0.1869 0.069 Uiso 0.264(5) 1 d R U P A 2
H73F H 1.3638 -0.0534 0.1753 0.069 Uiso 0.264(5) 1 d R U P A 2
C74' C 1.4277(14) 0.1502(14) 0.2253(6) 0.050(4) Uiso 0.264(5) 1 d D . P A 2
H74D H 1.4221 0.2246 0.2328 0.075 Uiso 0.264(5) 1 d R U P A 2
H74E H 1.4050 0.1273 0.1929 0.075 Uiso 0.264(5) 1 d R U P A 2
H74F H 1.5025 0.1320 0.2332 0.075 Uiso 0.264(5) 1 d R U P A 2
C75' C 1.4217(15) 0.1953(14) 0.3346(6) 0.054(5) Uiso 0.264(5) 1 d D . P A 2
H75D H 1.4955 0.1715 0.3351 0.082 Uiso 0.264(5) 1 d R U P A 2
H75E H 1.3988 0.1960 0.3641 0.082 Uiso 0.264(5) 1 d R U P A 2
H75F H 1.4193 0.2645 0.3277 0.082 Uiso 0.264(5) 1 d R U P A 2
C76' C 1.2696(15) 0.0221(14) 0.3572(5) 0.046(4) Uiso 0.264(5) 1 d D . P A 2
H76D H 1.2016 -0.0161 0.3559 0.068 Uiso 0.264(5) 1 d R U P A 2
H76E H 1.2714 0.0857 0.3793 0.068 Uiso 0.264(5) 1 d R U P A 2
H76F H 1.3301 -0.0195 0.3662 0.068 Uiso 0.264(5) 1 d R U P A 2
C77 C 0.6090(4) 0.1020(4) 0.51844(15) 0.0431(10) Uani 1 1 d . . . . .
C78 C 0.6099(5) 0.1526(4) 0.48064(18) 0.0560(12) Uani 1 1 d . . . . .
H78 H 0.5638 0.2097 0.4774 0.067 Uiso 1 1 calc R U . . .
C79 C 0.6769(5) 0.1198(4) 0.44862(18) 0.0617(14) Uani 1 1 d . . . . .
H79 H 0.6772 0.1553 0.4234 0.074 Uiso 1 1 calc R U . . .
C80 C 0.7448(4) 0.0359(4) 0.45166(17) 0.0546(12) Uani 1 1 d . . . . .
H80 H 0.7907 0.0139 0.4288 0.066 Uiso 1 1 calc R U . . .
C81 C 0.7443(4) -0.0134(4) 0.48762(16) 0.0530(12) Uani 1 1 d . . . . .
H81 H 0.7895 -0.0714 0.4903 0.064 Uiso 1 1 calc R U . . .
C82 C 0.6773(4) 0.0206(4) 0.52101(14) 0.0469(11) Uani 1 1 d . . . . .
H82 H 0.6793 -0.0141 0.5465 0.056 Uiso 1 1 calc R U . . .
C83 C 0.5385(5) 0.1368(5) 0.55439(18) 0.0647(15) Uani 1 1 d . . . . .
H83A H 0.4928 0.1933 0.5457 0.097 Uiso 1 1 calc R U . . .
H83B H 0.5850 0.1622 0.5838 0.097 Uiso 1 1 calc R U . . .
H83C H 0.4912 0.0781 0.5574 0.097 Uiso 1 1 calc R U . . .
C84 C 0.6317(7) 0.7627(7) 0.2409(4) 0.023(3) Uiso 0.331(18) 1 d DG . P B 1
C85 C 0.6996(7) 0.7422(7) 0.2794(5) 0.032(4) Uiso 0.331(18) 1 d DG . P B 1
H85 H 0.7567 0.6942 0.2758 0.038 Uiso 0.331(18) 1 calc R U P B 1
C86 C 0.6837(7) 0.7919(9) 0.3231(4) 0.029(3) Uiso 0.331(18) 1 d G . P B 1
H86 H 0.7301 0.7779 0.3495 0.035 Uiso 0.331(18) 1 calc R U P B 1
C87 C 0.6001(8) 0.8622(9) 0.3284(4) 0.039(4) Uiso 0.331(18) 1 d G . P B 1
H87 H 0.5892 0.8962 0.3583 0.047 Uiso 0.331(18) 1 calc R U P B 1
C88 C 0.5323(8) 0.8827(9) 0.2899(4) 0.042(4) Uiso 0.331(18) 1 d G . P B 1
H88 H 0.4751 0.9308 0.2935 0.050 Uiso 0.331(18) 1 calc R U P B 1
C89 C 0.5481(7) 0.8330(8) 0.2462(4) 0.035(3) Uiso 0.331(18) 1 d DG . P B 1
H89 H 0.5017 0.8470 0.2199 0.042 Uiso 0.331(18) 1 calc R U P B 1
C90 C 0.6469(13) 0.7110(11) 0.1934(6) 0.043(4) Uiso 0.331(18) 1 d D . P B 1
H90A H 0.7216 0.7266 0.1878 0.064 Uiso 0.331(18) 1 d R U P B 1
H90B H 0.5933 0.7373 0.1710 0.064 Uiso 0.331(18) 1 d R U P B 1
H90C H 0.6355 0.6352 0.1901 0.064 Uiso 0.331(18) 1 d R U P B 1
C84' C 0.6121(7) 0.8233(7) 0.2884(2) 0.036(3) Uiso 0.309(6) 1 d DG . P C 2
C85' C 0.5416(7) 0.8617(6) 0.2551(3) 0.032(3) Uiso 0.309(6) 1 d DG . P C 2
H85' H 0.4952 0.9173 0.2640 0.039 Uiso 0.309(6) 1 calc R U P C 2
C86' C 0.5391(7) 0.8186(7) 0.2088(3) 0.038(3) Uiso 0.309(6) 1 d G . P C 2
H86' H 0.4909 0.8449 0.1861 0.046 Uiso 0.309(6) 1 calc R U P C 2
C87' C 0.6070(7) 0.7372(6) 0.1958(2) 0.029(3) Uiso 0.309(6) 1 d G . P C 2
H87' H 0.6052 0.7078 0.1642 0.035 Uiso 0.309(6) 1 calc R U P C 2
C88' C 0.6774(7) 0.6989(6) 0.2291(3) 0.034(3) Uiso 0.309(6) 1 d G . P C 2
H88' H 0.7238 0.6432 0.2203 0.041 Uiso 0.309(6) 1 calc R U P C 2
C89' C 0.6800(7) 0.7419(7) 0.2754(2) 0.036(4) Uiso 0.309(6) 1 d DG . P C 2
H89' H 0.7281 0.7157 0.2982 0.044 Uiso 0.309(6) 1 calc R U P C 2
C90' C 0.6193(17) 0.8633(15) 0.3392(5) 0.052(5) Uiso 0.309(6) 1 d D . P C 2
H90D H 0.6731 0.9220 0.3483 0.077 Uiso 0.309(6) 1 d R U P C 2
H90E H 0.6425 0.8070 0.3558 0.077 Uiso 0.309(6) 1 d R U P C 2
H90F H 0.5471 0.8866 0.3465 0.077 Uiso 0.309(6) 1 d R U P C 2
C1'' C 0.6341(7) 0.7677(6) 0.2559(4) 0.038(3) Uiso 0.361(18) 1 d DG . P D 3
C2'' C 0.6995(6) 0.7558(7) 0.2965(5) 0.034(3) Uiso 0.361(18) 1 d DG . P D 3
H2'' H 0.7574 0.7081 0.2956 0.041 Uiso 0.361(18) 1 calc R U P D 3
C3'' C 0.6801(7) 0.8138(9) 0.3383(4) 0.043(3) Uiso 0.361(18) 1 d G . P D 3
H3'' H 0.7248 0.8056 0.3660 0.052 Uiso 0.361(18) 1 calc R U P D 3
C4'' C 0.5954(8) 0.8837(8) 0.3395(3) 0.030(3) Uiso 0.361(18) 1 d G . P D 3
H4'' H 0.5822 0.9233 0.3681 0.036 Uiso 0.361(18) 1 calc R U P D 3
C5'' C 0.5300(7) 0.8956(7) 0.2990(3) 0.032(3) Uiso 0.361(18) 1 d G . P D 3
H5'' H 0.4721 0.9433 0.2998 0.039 Uiso 0.361(18) 1 calc R U P D 3
C6'' C 0.5494(7) 0.8376(7) 0.2572(3) 0.030(3) Uiso 0.361(18) 1 d DG . P D 3
H6'' H 0.5047 0.8457 0.2294 0.036 Uiso 0.361(18) 1 calc R U P D 3
C7'' C 0.6569(12) 0.7056(10) 0.2098(6) 0.044(4) Uiso 0.361(18) 1 d D . P D 3
H7'1 H 0.7249 0.7332 0.2020 0.066 Uiso 0.361(18) 1 d R U P D 3
H7'2 H 0.5955 0.7129 0.1860 0.066 Uiso 0.361(18) 1 d R U P D 3
H7'3 H 0.6646 0.6317 0.2119 0.066 Uiso 0.361(18) 1 d R U P D 3
C91 C 0.5944(5) 0.6171(5) 0.0591(3) 0.041(3) Uani 0.432(8) 1 d DG U P E 1
H91 H 0.6607 0.5804 0.0582 0.049 Uiso 0.432(8) 1 calc R U P E 1
C92 C 0.4938(6) 0.5623(4) 0.0516(3) 0.051(3) Uani 0.432(8) 1 d G U P E 1
H92 H 0.4914 0.4881 0.0455 0.061 Uiso 0.432(8) 1 calc R U P E 1
C93 C 0.3968(5) 0.6160(6) 0.0528(3) 0.053(3) Uani 0.432(8) 1 d G U P E 1
H93 H 0.3281 0.5785 0.0477 0.063 Uiso 0.432(8) 1 calc R U P E 1
C94 C 0.4003(5) 0.7245(6) 0.0617(3) 0.056(3) Uani 0.432(8) 1 d G U P E 1
H94 H 0.3340 0.7612 0.0625 0.067 Uiso 0.432(8) 1 calc R U P E 1
C95 C 0.5009(6) 0.7794(4) 0.0692(3) 0.042(3) Uani 0.432(8) 1 d DG U P E 1
H95 H 0.5033 0.8536 0.0752 0.051 Uiso 0.432(8) 1 calc R U P E 1
C96 C 0.5979(5) 0.7257(5) 0.0679(3) 0.037(2) Uani 0.432(8) 1 d DG U P E 1
C97 C 0.7078(9) 0.7817(9) 0.0752(5) 0.045(3) Uani 0.432(8) 1 d D U P E 1
H97A H 0.7038 0.8386 0.0575 0.067 Uiso 0.432(8) 1 d R U P E 1
H97B H 0.7629 0.7326 0.0647 0.067 Uiso 0.432(8) 1 d R U P E 1
H97C H 0.7286 0.8104 0.1079 0.067 Uiso 0.432(8) 1 d R U P E 1
C91' C 0.5955(6) 0.6221(4) 0.0486(3) 0.073(4) Uani 0.568(8) 1 d DG U P E 2
H91' H 0.6081 0.5512 0.0368 0.087 Uiso 0.568(8) 1 calc R U P E 2
C92' C 0.6836(4) 0.6940(6) 0.0622(2) 0.057(2) Uani 0.568(8) 1 d G U P E 2
H92' H 0.7564 0.6723 0.0597 0.068 Uiso 0.568(8) 1 calc R U P E 2
C93' C 0.6651(6) 0.7977(5) 0.0795(3) 0.059(3) Uani 0.568(8) 1 d G U P E 2
H93' H 0.7254 0.8469 0.0887 0.071 Uiso 0.568(8) 1 calc R U P E 2
C94' C 0.5586(7) 0.8295(4) 0.0832(3) 0.081(3) Uani 0.568(8) 1 d G U P E 2
H94' H 0.5460 0.9004 0.0950 0.097 Uiso 0.568(8) 1 calc R U P E 2
C95' C 0.4705(5) 0.7576(6) 0.0696(3) 0.081(4) Uani 0.568(8) 1 d DG U P E 2
H95' H 0.3977 0.7793 0.0721 0.097 Uiso 0.568(8) 1 calc R U P E 2
C96' C 0.4890(5) 0.6539(5) 0.0523(3) 0.065(2) Uani 0.568(8) 1 d DG U P E 2
C97' C 0.3881(11) 0.5810(12) 0.0358(6) 0.108(6) Uani 0.568(8) 1 d D U P E 2
H97D H 0.3294 0.6052 0.0538 0.162 Uiso 0.568(8) 1 d R U P E 2
H97E H 0.4067 0.5100 0.0400 0.162 Uiso 0.568(8) 1 d R U P E 2
H97F H 0.3631 0.5810 0.0032 0.162 Uiso 0.568(8) 1 d R U P E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C41 2.272(3) . ?
Zn1 C37 2.300(3) . ?
Zn1 C40 2.349(3) . ?
Zn1 C38 2.395(3) . ?
Zn1 C39 2.422(3) . ?
Zn1 Pd1 2.5505(5) . ?
Zn1 Pd3 2.5632(5) . ?
Zn1 Zn4 2.8169(7) . ?
Zn2 C48 2.311(4) . ?
Zn2 C47 2.313(4) . ?
Zn2 C51 2.373(3) . ?
Zn2 C49 2.379(4) . ?
Zn2 C50 2.422(3) . ?
Zn2 Pd3 2.5548(5) . ?
Zn2 Pd2 2.6275(5) . ?
Zn2 Zn3 2.9459(7) . ?
Zn2 Zn6 3.0450(6) . ?
Zn3 C57 2.212(4) . ?
Zn3 C61 2.277(4) . ?
Zn3 C58 2.356(4) . ?
Zn3 C60 2.464(3) . ?
Zn3 C59 2.505(4) . ?
Zn3 Pd2 2.5310(5) . ?
Zn3 Pd3 2.5559(5) . ?
Zn3 Zn5 2.8924(7) . ?
Zn4 C68 2.178(5) . ?
Zn4 C71' 2.351(19) . ?
Zn4 C70' 2.407(16) . ?
Zn4 Pd3 2.4574(5) . ?
Zn4 Pd1 2.4714(5) . ?
Zn4 Zn5 2.7288(7) . ?
Zn4 Zn6 3.1512(6) . ?
Zn5 C68' 2.265(14) . ?
Zn5 C71 2.346(5) . ?
Zn5 Pd3 2.4778(5) . ?
Zn5 Pd2 2.4977(5) . ?
Zn5 C69' 2.591(16) . ?
Zn6 Pd3 2.4938(5) . ?
Zn6 Pd2 2.5039(5) . ?
Zn6 Pd1 2.5124(5) . ?
Pd1 P1 2.3088(8) . ?
Pd1 Pd3 2.7230(3) . ?
Pd2 P2 2.3071(8) . ?
Pd2 Pd3 2.6696(3) . ?
P1 C13 1.860(4) . ?
P1 C7 1.862(4) . ?
P1 C1 1.878(3) . ?
P2 C25 1.860(4) . ?
P2 C19 1.869(4) . ?
P2 C31 1.873(3) . ?
C1 C2 1.528(5) . ?
C1 C6 1.531(5) . ?
C2 C3 1.534(4) . ?
C3 C4 1.520(5) . ?
C4 C5 1.531(6) . ?
C5 C6 1.529(5) . ?
C7 C8 1.525(5) . ?
C7 C12 1.539(5) . ?
C8 C9 1.531(5) . ?
C9 C10 1.521(5) . ?
C10 C11 1.512(6) . ?
C11 C12 1.534(5) . ?
C13 C18 1.533(5) . ?
C13 C14 1.535(5) . ?
C14 C15 1.533(6) . ?
C15 C16 1.519(6) . ?
C16 C17 1.520(6) . ?
C17 C18 1.529(5) . ?
C19 C20 1.522(5) . ?
C19 C24 1.534(4) . ?
C20 C21 1.535(5) . ?
C21 C22 1.531(6) . ?
C22 C23 1.513(7) . ?
C23 C24 1.523(5) . ?
C25 C26 1.530(5) . ?
C25 C30 1.534(5) . ?
C26 C27 1.528(6) . ?
C27 C28 1.500(7) . ?
C28 C29 1.528(6) . ?
C29 C30 1.525(5) . ?
C31 C36 1.539(5) . ?
C31 C32 1.540(5) . ?
C32 C33 1.538(5) . ?
C33 C34 1.516(6) . ?
C34 C35 1.529(5) . ?
C35 C36 1.530(5) . ?
C37 C41 1.418(5) . ?
C37 C38 1.430(5) . ?
C37 C42 1.495(5) . ?
C38 C39 1.419(5) . ?
C38 C43 1.493(5) . ?
C39 C40 1.417(5) . ?
C39 C44 1.498(5) . ?
C40 C41 1.428(5) . ?
C40 C45 1.501(5) . ?
C41 C46 1.508(5) . ?
C47 C48 1.416(5) . ?
C47 C51 1.423(5) . ?
C47 C52 1.503(6) . ?
C48 C49 1.408(5) . ?
C48 C53 1.499(5) . ?
C49 C50 1.408(5) . ?
C49 C54 1.505(5) . ?
C50 C51 1.428(5) . ?
C50 C55 1.501(5) . ?
C51 C56 1.507(5) . ?
C57 C58 1.422(8) . ?
C57 C61 1.429(7) . ?
C57 C62 1.508(7) . ?
C58 C59 1.400(6) . ?
C58 C63 1.513(7) . ?
C59 C60 1.420(5) . ?
C59 C64 1.506(7) . ?
C60 C61 1.405(6) . ?
C60 C65 1.487(5) . ?
C61 C66 1.504(7) . ?
C67 C71 1.386(7) . ?
C67 C68 1.433(7) . ?
C67 C72 1.500(7) . ?
C68 C69 1.473(9) . ?
C68 C73 1.512(6) . ?
C69 C70 1.365(8) . ?
C69 C74 1.490(8) . ?
C70 C71 1.446(8) . ?
C70 C75 1.512(7) . ?
C71 C76 1.522(7) . ?
C67' C71' 1.396(15) . ?
C67' C68' 1.419(14) . ?
C67' C72' 1.510(15) . ?
C68' C69' 1.452(15) . ?
C68' C73' 1.547(14) . ?
C69' C70' 1.361(15) . ?
C69' C74' 1.515(15) . ?
C70' C71' 1.456(15) . ?
C70' C75' 1.512(15) . ?
C71' C76' 1.525(15) . ?
C77 C82 1.365(7) . ?
C77 C78 1.405(7) . ?
C77 C83 1.482(7) . ?
C78 C79 1.361(8) . ?
C79 C80 1.389(8) . ?
C80 C81 1.345(7) . ?
C81 C82 1.394(7) . ?
C84 C85 1.3900 . ?
C84 C89 1.3900 . ?
C84 C90 1.494(13) . ?
C85 C86 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C84' C85' 1.3900 . ?
C84' C89' 1.3900 . ?
C84' C90' 1.501(15) . ?
C85' C86' 1.3900 . ?
C86' C87' 1.3900 . ?
C87' C88' 1.3900 . ?
C88' C89' 1.3900 . ?
C1'' C2'' 1.3900 . ?
C1'' C6'' 1.3900 . ?
C1'' C7'' 1.528(13) . ?
C2'' C3'' 1.3900 . ?
C3'' C4'' 1.3900 . ?
C4'' C5'' 1.3900 . ?
C5'' C6'' 1.3900 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C96 C97 1.496(11) . ?
C91' C92' 1.3900 . ?
C91' C96' 1.3900 . ?
C92' C93' 1.3900 . ?
C93' C94' 1.3900 . ?
C94' C95' 1.3900 . ?
C95' C96' 1.3900 . ?
C96' C97' 1.522(12) . ?

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
C41 Zn1 C37 36.14(13) . . ?
C41 Zn1 C40 35.94(13) . . ?
C37 Zn1 C40 59.44(12) . . ?
C41 Zn1 C38 59.01(12) . . ?
C37 Zn1 C38 35.39(12) . . ?
C40 Zn1 C38 57.99(12) . . ?
C41 Zn1 C39 58.53(12) . . ?
C37 Zn1 C39 58.31(12) . . ?
C40 Zn1 C39 34.51(12) . . ?
C38 Zn1 C39 34.25(12) . . ?
C41 Zn1 Pd1 163.53(10) . . ?
C37 Zn1 Pd1 128.19(9) . . ?
C40 Zn1 Pd1 153.62(9) . . ?
C38 Zn1 Pd1 111.61(8) . . ?
C39 Zn1 Pd1 122.63(9) . . ?
C41 Zn1 Pd3 124.23(10) . . ?
C37 Zn1 Pd3 144.80(9) . . ?
C40 Zn1 Pd3 126.73(9) . . ?
C38 Zn1 Pd3 175.27(9) . . ?
C39 Zn1 Pd3 149.63(9) . . ?
Pd1 Zn1 Pd3 64.347(13) . . ?
C41 Zn1 Zn4 141.70(10) . . ?
C37 Zn1 Zn4 160.88(9) . . ?
C40 Zn1 Zn4 109.40(9) . . ?
C38 Zn1 Zn4 126.18(8) . . ?
C39 Zn1 Zn4 103.35(9) . . ?
Pd1 Zn1 Zn4 54.559(15) . . ?
Pd3 Zn1 Zn4 54.107(14) . . ?
C48 Zn2 C47 35.67(13) . . ?
C48 Zn2 C51 58.52(12) . . ?
C47 Zn2 C51 35.33(13) . . ?
C48 Zn2 C49 34.91(13) . . ?
C47 Zn2 C49 58.51(13) . . ?
C51 Zn2 C49 57.73(12) . . ?
C48 Zn2 C50 57.59(12) . . ?
C47 Zn2 C50 58.10(13) . . ?
C51 Zn2 C50 34.62(13) . . ?
C49 Zn2 C50 34.10(12) . . ?
C48 Zn2 Pd3 112.80(9) . . ?
C47 Zn2 Pd3 125.14(9) . . ?
C51 Zn2 Pd3 157.89(10) . . ?
C49 Zn2 Pd3 128.58(9) . . ?
C50 Zn2 Pd3 161.33(9) . . ?
C48 Zn2 Pd2 155.91(10) . . ?
C47 Zn2 Pd2 167.21(10) . . ?
C51 Zn2 Pd2 134.78(9) . . ?
C49 Zn2 Pd2 127.54(10) . . ?
C50 Zn2 Pd2 119.21(9) . . ?
Pd3 Zn2 Pd2 61.995(12) . . ?
C48 Zn2 Zn3 145.28(10) . . ?
C47 Zn2 Zn3 119.59(10) . . ?
C51 Zn2 Zn3 118.94(9) . . ?
C49 Zn2 Zn3 176.54(9) . . ?
C50 Zn2 Zn3 142.66(9) . . ?
Pd3 Zn2 Zn3 54.819(14) . . ?
Pd2 Zn2 Zn3 53.647(14) . . ?
C48 Zn2 Zn6 105.48(10) . . ?
C47 Zn2 Zn6 140.84(10) . . ?
C51 Zn2 Zn6 146.87(10) . . ?
C49 Zn2 Zn6 92.07(9) . . ?
C50 Zn2 Zn6 112.47(9) . . ?
Pd3 Zn2 Zn6 51.994(12) . . ?
Pd2 Zn2 Zn6 51.750(13) . . ?
Zn3 Zn2 Zn6 90.924(17) . . ?
C57 Zn3 C61 37.07(17) . . ?
C57 Zn3 C58 36.1(2) . . ?
C61 Zn3 C58 59.51(17) . . ?
C57 Zn3 C60 58.40(13) . . ?
C61 Zn3 C60 34.20(14) . . ?
C58 Zn3 C60 56.73(13) . . ?
C57 Zn3 C59 57.42(16) . . ?
C61 Zn3 C59 56.80(14) . . ?
C58 Zn3 C59 33.30(15) . . ?
C60 Zn3 C59 33.19(12) . . ?
C57 Zn3 Pd2 166.32(14) . . ?
C61 Zn3 Pd2 129.48(12) . . ?
C58 Zn3 Pd2 149.82(14) . . ?
C60 Zn3 Pd2 112.17(9) . . ?
C59 Zn3 Pd2 121.20(10) . . ?
C57 Zn3 Pd3 128.56(11) . . ?
C61 Zn3 Pd3 159.98(11) . . ?
C58 Zn3 Pd3 118.92(11) . . ?
C60 Zn3 Pd3 164.52(9) . . ?
C59 Zn3 Pd3 134.50(9) . . ?
Pd2 Zn3 Pd3 63.308(13) . . ?
C57 Zn3 Zn5 136.34(16) . . ?
C61 Zn3 Zn5 144.94(11) . . ?
C58 Zn3 Zn5 100.83(14) . . ?
C60 Zn3 Zn5 111.17(9) . . ?
C59 Zn3 Zn5 90.39(10) . . ?
Pd2 Zn3 Zn5 54.350(14) . . ?
Pd3 Zn3 Zn5 53.672(14) . . ?
C57 Zn3 Zn2 121.85(14) . . ?
C61 Zn3 Zn2 115.83(11) . . ?
C58 Zn3 Zn2 151.89(13) . . ?
C60 Zn3 Zn2 136.91(9) . . ?
C59 Zn3 Zn2 170.02(9) . . ?
Pd2 Zn3 Zn2 56.731(14) . . ?
Pd3 Zn3 Zn2 54.784(13) . . ?
Zn5 Zn3 Zn2 94.936(18) . . ?
C71' Zn4 C70' 35.6(4) . . ?
C68 Zn4 Pd3 144.89(14) . . ?
C71' Zn4 Pd3 130.9(3) . . ?
C70' Zn4 Pd3 131.2(4) . . ?
C68 Zn4 Pd1 136.97(13) . . ?
C71' Zn4 Pd1 161.9(4) . . ?
C70' Zn4 Pd1 134.0(3) . . ?
Pd3 Zn4 Pd1 67.072(14) . . ?
C68 Zn4 Zn5 88.13(14) . . ?
C71' Zn4 Zn5 80.3(3) . . ?
C70' Zn4 Zn5 75.5(4) . . ?
Pd3 Zn4 Zn5 56.790(15) . . ?
Pd1 Zn4 Zn5 113.940(19) . . ?
C68 Zn4 Zn1 151.05(15) . . ?
C71' Zn4 Zn1 130.8(4) . . ?
C70' Zn4 Zn1 165.9(4) . . ?
Pd3 Zn4 Zn1 57.671(14) . . ?
Pd1 Zn4 Zn1 57.224(15) . . ?
Zn5 Zn4 Zn1 109.30(2) . . ?
C68 Zn4 Zn6 117.48(15) . . ?
C71' Zn4 Zn6 134.2(3) . . ?
C70' Zn4 Zn6 103.0(4) . . ?
Pd3 Zn4 Zn6 50.983(12) . . ?
Pd1 Zn4 Zn6 51.360(13) . . ?
Zn5 Zn4 Zn6 66.657(16) . . ?
Zn1 Zn4 Zn6 91.014(18) . . ?
C68' Zn5 Pd3 141.0(3) . . ?
C71 Zn5 Pd3 137.05(12) . . ?
C68' Zn5 Pd2 151.1(3) . . ?
C71 Zn5 Pd2 139.53(14) . . ?
Pd3 Zn5 Pd2 64.897(13) . . ?
C68' Zn5 C69' 34.0(4) . . ?
Pd3 Zn5 C69' 126.3(4) . . ?
Pd2 Zn5 C69' 128.1(3) . . ?
C68' Zn5 Zn4 87.6(3) . . ?
C71 Zn5 Zn4 81.00(12) . . ?
Pd3 Zn5 Zn4 56.075(15) . . ?
Pd2 Zn5 Zn4 109.17(2) . . ?
C69' Zn5 Zn4 72.3(3) . . ?
C68' Zn5 Zn3 141.9(3) . . ?
C71 Zn5 Zn3 159.50(16) . . ?
Pd3 Zn5 Zn3 56.205(14) . . ?
Pd2 Zn5 Zn3 55.429(14) . . ?
C69' Zn5 Zn3 175.9(3) . . ?
Zn4 Zn5 Zn3 109.03(2) . . ?
Pd3 Zn6 Pd2 64.576(13) . . ?
Pd3 Zn6 Pd1 65.902(13) . . ?
Pd2 Zn6 Pd1 130.409(19) . . ?
Pd3 Zn6 Zn2 53.826(13) . . ?
Pd2 Zn6 Zn2 55.496(13) . . ?
Pd1 Zn6 Zn2 92.504(17) . . ?
Pd3 Zn6 Zn4 49.963(13) . . ?
Pd2 Zn6 Zn4 97.138(17) . . ?
Pd1 Zn6 Zn4 50.206(13) . . ?
Zn2 Zn6 Zn4 103.241(17) . . ?
P1 Pd1 Zn4 124.99(3) . . ?
P1 Pd1 Zn6 113.11(2) . . ?
Zn4 Pd1 Zn6 78.434(16) . . ?
P1 Pd1 Zn1 132.10(2) . . ?
Zn4 Pd1 Zn1 68.217(17) . . ?
Zn6 Pd1 Zn1 114.732(16) . . ?
P1 Pd1 Pd3 169.82(2) . . ?
Zn4 Pd1 Pd3 56.218(13) . . ?
Zn6 Pd1 Pd3 56.720(12) . . ?
Zn1 Pd1 Pd3 58.052(12) . . ?
P2 Pd2 Zn5 119.04(2) . . ?
P2 Pd2 Zn6 114.43(2) . . ?
Zn5 Pd2 Zn6 81.052(16) . . ?
P2 Pd2 Zn3 129.52(2) . . ?
Zn5 Pd2 Zn3 70.221(17) . . ?
Zn6 Pd2 Zn3 116.044(17) . . ?
P2 Pd2 Zn2 126.81(2) . . ?
Zn5 Pd2 Zn2 114.143(16) . . ?
Zn6 Pd2 Zn2 72.754(16) . . ?
Zn3 Pd2 Zn2 69.622(16) . . ?
P2 Pd2 Pd3 170.65(2) . . ?
Zn5 Pd2 Pd3 57.192(12) . . ?
Zn6 Pd2 Pd3 57.529(12) . . ?
Zn3 Pd2 Pd3 58.802(13) . . ?
Zn2 Pd2 Pd3 57.665(12) . . ?
Zn4 Pd3 Zn5 67.134(17) . . ?
Zn4 Pd3 Zn6 79.054(16) . . ?
Zn5 Pd3 Zn6 81.642(17) . . ?
Zn4 Pd3 Zn2 151.477(19) . . ?
Zn5 Pd3 Zn2 117.488(17) . . ?
Zn6 Pd3 Zn2 74.180(16) . . ?
Zn4 Pd3 Zn3 131.886(19) . . ?
Zn5 Pd3 Zn3 70.123(17) . . ?
Zn6 Pd3 Zn3 115.502(17) . . ?
Zn2 Pd3 Zn3 70.397(16) . . ?
Zn4 Pd3 Zn1 68.222(17) . . ?
Zn5 Pd3 Zn1 127.620(17) . . ?
Zn6 Pd3 Zn1 114.939(16) . . ?
Zn2 Pd3 Zn1 114.854(17) . . ?
Zn3 Pd3 Zn1 128.462(17) . . ?
Zn4 Pd3 Pd2 112.376(15) . . ?
Zn5 Pd3 Pd2 57.910(13) . . ?
Zn6 Pd3 Pd2 57.895(12) . . ?
Zn2 Pd3 Pd2 60.340(12) . . ?
Zn3 Pd3 Pd2 57.890(13) . . ?
Zn1 Pd3 Pd2 171.624(15) . . ?
Zn4 Pd3 Pd1 56.710(14) . . ?
Zn5 Pd3 Pd1 113.928(15) . . ?
Zn6 Pd3 Pd1 57.378(12) . . ?
Zn2 Pd3 Pd1 99.560(14) . . ?
Zn3 Pd3 Pd1 169.585(15) . . ?
Zn1 Pd3 Pd1 57.601(12) . . ?
Pd2 Pd3 Pd1 115.223(10) . . ?
C13 P1 C7 102.78(16) . . ?
C13 P1 C1 104.40(16) . . ?
C7 P1 C1 104.64(15) . . ?
C13 P1 Pd1 111.49(11) . . ?
C7 P1 Pd1 115.46(11) . . ?
C1 P1 Pd1 116.60(11) . . ?
C25 P2 C19 101.70(16) . . ?
C25 P2 C31 102.07(15) . . ?
C19 P2 C31 105.14(15) . . ?
C25 P2 Pd2 115.77(11) . . ?
C19 P2 Pd2 114.29(11) . . ?
C31 P2 Pd2 116.06(11) . . ?
C2 C1 C6 109.9(3) . . ?
C2 C1 P1 110.8(2) . . ?
C6 C1 P1 116.9(2) . . ?
C1 C2 C3 112.0(3) . . ?
C4 C3 C2 111.4(3) . . ?
C3 C4 C5 110.7(3) . . ?
C6 C5 C4 111.1(3) . . ?
C5 C6 C1 111.0(3) . . ?
C8 C7 C12 110.8(3) . . ?
C8 C7 P1 110.1(2) . . ?
C12 C7 P1 111.4(2) . . ?
C7 C8 C9 112.8(3) . . ?
C10 C9 C8 110.7(3) . . ?
C11 C10 C9 110.1(3) . . ?
C10 C11 C12 111.7(3) . . ?
C11 C12 C7 110.6(3) . . ?
C18 C13 C14 109.2(3) . . ?
C18 C13 P1 112.4(2) . . ?
C14 C13 P1 117.8(2) . . ?
C15 C14 C13 110.2(3) . . ?
C16 C15 C14 111.8(3) . . ?
C15 C16 C17 111.9(3) . . ?
C16 C17 C18 111.2(3) . . ?
C17 C18 C13 110.6(3) . . ?
C20 C19 C24 111.6(3) . . ?
C20 C19 P2 109.1(2) . . ?
C24 C19 P2 111.4(2) . . ?
C19 C20 C21 111.7(3) . . ?
C22 C21 C20 110.2(3) . . ?
C23 C22 C21 111.5(3) . . ?
C22 C23 C24 111.2(3) . . ?
C23 C24 C19 110.8(3) . . ?
C26 C25 C30 110.0(3) . . ?
C26 C25 P2 116.0(2) . . ?
C30 C25 P2 111.3(2) . . ?
C27 C26 C25 111.0(3) . . ?
C28 C27 C26 111.6(4) . . ?
C27 C28 C29 111.1(4) . . ?
C30 C29 C28 111.7(3) . . ?
C29 C30 C25 111.9(3) . . ?
C36 C31 C32 109.5(3) . . ?
C36 C31 P2 112.3(2) . . ?
C32 C31 P2 117.3(2) . . ?
C33 C32 C31 110.4(3) . . ?
C34 C33 C32 111.6(3) . . ?
C33 C34 C35 111.5(3) . . ?
C34 C35 C36 111.1(3) . . ?
C35 C36 C31 111.4(3) . . ?
C41 C37 C38 107.8(3) . . ?
C41 C37 C42 125.7(3) . . ?
C38 C37 C42 125.9(3) . . ?
C41 C37 Zn1 70.9(2) . . ?
C38 C37 Zn1 75.9(2) . . ?
C42 C37 Zn1 125.7(2) . . ?
C39 C38 C37 107.9(3) . . ?
C39 C38 C43 126.3(3) . . ?
C37 C38 C43 125.5(3) . . ?
C39 C38 Zn1 73.91(19) . . ?
C37 C38 Zn1 68.67(19) . . ?
C43 C38 Zn1 128.1(2) . . ?
C40 C39 C38 108.4(3) . . ?
C40 C39 C44 125.8(3) . . ?
C38 C39 C44 125.5(3) . . ?
C40 C39 Zn1 69.93(19) . . ?
C38 C39 Zn1 71.84(19) . . ?
C44 C39 Zn1 129.0(3) . . ?
C39 C40 C41 107.8(3) . . ?
C39 C40 C45 125.4(3) . . ?
C41 C40 C45 126.7(3) . . ?
C39 C40 Zn1 75.6(2) . . ?
C41 C40 Zn1 69.08(19) . . ?
C45 C40 Zn1 123.4(2) . . ?
C37 C41 C40 108.2(3) . . ?
C37 C41 C46 125.0(3) . . ?
C40 C41 C46 126.6(4) . . ?
C37 C41 Zn1 73.0(2) . . ?
C40 C41 Zn1 75.0(2) . . ?
C46 C41 Zn1 122.4(3) . . ?
C48 C47 C51 107.5(3) . . ?
C48 C47 C52 125.8(4) . . ?
C51 C47 C52 126.5(4) . . ?
C48 C47 Zn2 72.1(2) . . ?
C51 C47 Zn2 74.6(2) . . ?
C52 C47 Zn2 122.4(3) . . ?
C49 C48 C47 108.6(3) . . ?
C49 C48 C53 125.8(4) . . ?
C47 C48 C53 125.6(4) . . ?
C49 C48 Zn2 75.2(2) . . ?
C47 C48 Zn2 72.3(2) . . ?
C53 C48 Zn2 120.5(2) . . ?
C48 C49 C50 108.2(3) . . ?
C48 C49 C54 125.7(4) . . ?
C50 C49 C54 126.0(4) . . ?
C48 C49 Zn2 69.9(2) . . ?
C50 C49 Zn2 74.6(2) . . ?
C54 C49 Zn2 123.8(3) . . ?
C49 C50 C51 108.0(3) . . ?
C49 C50 C55 126.1(4) . . ?
C51 C50 C55 124.7(4) . . ?
C49 C50 Zn2 71.29(19) . . ?
C51 C50 Zn2 70.81(19) . . ?
C55 C50 Zn2 133.3(3) . . ?
C47 C51 C50 107.6(3) . . ?
C47 C51 C56 126.0(4) . . ?
C50 C51 C56 125.6(4) . . ?
C47 C51 Zn2 70.0(2) . . ?
C50 C51 Zn2 74.6(2) . . ?
C56 C51 Zn2 128.4(3) . . ?
C58 C57 C61 107.6(4) . . ?
C58 C57 C62 128.1(6) . . ?
C61 C57 C62 123.4(6) . . ?
C58 C57 Zn3 77.5(3) . . ?
C61 C57 Zn3 74.0(2) . . ?
C62 C57 Zn3 122.4(3) . . ?
C59 C58 C57 107.8(4) . . ?
C59 C58 C63 125.6(6) . . ?
C57 C58 C63 126.5(5) . . ?
C59 C58 Zn3 79.2(2) . . ?
C57 C58 Zn3 66.4(2) . . ?
C63 C58 Zn3 121.8(3) . . ?
C58 C59 C60 108.8(4) . . ?
C58 C59 C64 125.8(4) . . ?
C60 C59 C64 125.5(4) . . ?
C58 C59 Zn3 67.5(2) . . ?
C60 C59 Zn3 71.8(2) . . ?
C64 C59 Zn3 126.1(3) . . ?
C61 C60 C59 107.9(4) . . ?
C61 C60 C65 126.1(4) . . ?
C59 C60 C65 125.8(4) . . ?
C61 C60 Zn3 65.6(2) . . ?
C59 C60 Zn3 75.0(2) . . ?
C65 C60 Zn3 129.9(3) . . ?
C60 C61 C57 107.9(4) . . ?
C60 C61 C66 126.1(5) . . ?
C57 C61 C66 125.5(5) . . ?
C60 C61 Zn3 80.2(2) . . ?
C57 C61 Zn3 69.0(2) . . ?
C66 C61 Zn3 122.8(3) . . ?
C71 C67 C68 109.0(4) . . ?
C71 C67 C72 124.1(6) . . ?
C68 C67 C72 126.9(5) . . ?
C67 C68 C69 105.8(4) . . ?
C67 C68 C73 122.8(5) . . ?
C69 C68 C73 123.4(5) . . ?
C67 C68 Zn4 96.9(3) . . ?
C69 C68 Zn4 90.5(4) . . ?
C73 C68 Zn4 108.9(3) . . ?
C70 C69 C68 108.3(5) . . ?
C70 C69 C74 127.3(7) . . ?
C68 C69 C74 123.8(6) . . ?
C69 C70 C71 108.9(5) . . ?
C69 C70 C75 123.7(6) . . ?
C71 C70 C75 127.0(6) . . ?
C67 C71 C70 108.0(4) . . ?
C67 C71 C76 124.9(6) . . ?
C70 C71 C76 125.1(6) . . ?
C67 C71 Zn5 97.0(3) . . ?
C70 C71 Zn5 90.5(3) . . ?
C76 C71 Zn5 96.4(3) . . ?
C71' C67' C68' 107.8(11) . . ?
C71' C67' C72' 125.3(13) . . ?
C68' C67' C72' 126.3(13) . . ?
C67' C68' C69' 107.3(10) . . ?
C67' C68' C73' 125.1(12) . . ?
C69' C68' C73' 125.5(12) . . ?
C67' C68' Zn5 94.9(10) . . ?
C69' C68' Zn5 85.4(9) . . ?
C73' C68' Zn5 102.8(9) . . ?
C70' C69' C68' 108.8(11) . . ?
C70' C69' C74' 128.7(14) . . ?
C68' C69' C74' 122.4(13) . . ?
C70' C69' Zn5 101.4(10) . . ?
C68' C69' Zn5 60.7(8) . . ?
C74' C69' Zn5 105.7(10) . . ?
C69' C70' C71' 107.8(10) . . ?
C69' C70' C75' 126.6(14) . . ?
C71' C70' C75' 122.8(14) . . ?
C69' C70' Zn4 109.8(11) . . ?
C71' C70' Zn4 70.1(10) . . ?
C75' C70' Zn4 102.9(11) . . ?
C67' C71' C70' 108.3(11) . . ?
C67' C71' C76' 125.6(13) . . ?
C70' C71' C76' 124.2(13) . . ?
C67' C71' Zn4 105.6(13) . . ?
C70' C71' Zn4 74.3(9) . . ?
C76' C71' Zn4 101.5(11) . . ?
C82 C77 C78 117.0(4) . . ?
C82 C77 C83 121.6(5) . . ?
C78 C77 C83 121.4(5) . . ?
C79 C78 C77 120.0(5) . . ?
C78 C79 C80 122.0(5) . . ?
C81 C80 C79 118.6(5) . . ?
C80 C81 C82 119.9(5) . . ?
C77 C82 C81 122.5(4) . . ?
C85 C84 C89 120.0 . . ?
C85 C84 C90 121.3(7) . . ?
C89 C84 C90 118.7(7) . . ?
C86 C85 C84 120.0 . . ?
C85 C86 C87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C89 C88 C87 120.0 . . ?
C88 C89 C84 120.0 . . ?
C85' C84' C89' 120.0 . . ?
C85' C84' C90' 123.9(9) . . ?
C89' C84' C90' 116.1(9) . . ?
C86' C85' C84' 120.0 . . ?
C85' C86' C87' 120.0 . . ?
C88' C87' C86' 120.0 . . ?
C89' C88' C87' 120.0 . . ?
C88' C89' C84' 120.0 . . ?
C2'' C1'' C6'' 120.0 . . ?
C2'' C1'' C7'' 120.0(7) . . ?
C6'' C1'' C7'' 120.0(7) . . ?
C1'' C2'' C3'' 120.0 . . ?
C4'' C3'' C2'' 120.0 . . ?
C5'' C4'' C3'' 120.0 . . ?
C4'' C5'' C6'' 120.0 . . ?
C5'' C6'' C1'' 120.0 . . ?
C92 C91 C96 120.0 . . ?
C93 C92 C91 120.0 . . ?
C92 C93 C94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C96 C95 C94 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 C97 121.7(6) . . ?
C91 C96 C97 118.3(6) . . ?
C92' C91' C96' 120.0 . . ?
C91' C92' C93' 120.0 . . ?
C92' C93' C94' 120.0 . . ?
C95' C94' C93' 120.0 . . ?
C94' C95' C96' 120.0 . . ?
C95' C96' C91' 120.0 . . ?
C95' C96' C97' 117.0(7) . . ?
C91' C96' C97' 122.9(7) . . ?

_refine_diff_density_max         1.167
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.092

_shelxl_version_number           2014-3


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_om930
_database_code_depnum_ccdc_archive 'CCDC 1478229'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H78 N2 Pd Zn4, C7 H8'
_chemical_formula_sum            'C57 H86 N2 Pd Zn4'
_chemical_formula_weight         1167.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   25.6662(6)
_cell_length_b                   25.5792(6)
_cell_length_c                   35.0042(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22981.0(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26062
_cell_measurement_theta_min      2.9540
_cell_measurement_theta_max      28.4940

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             9728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    1.988
_shelx_estimated_absorpt_T_min   0.626
_shelx_estimated_absorpt_T_max   0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur2, Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.4171
_diffrn_reflns_number            208231
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.864
_diffrn_reflns_theta_max         28.882
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             28690
_reflns_number_gt                18902
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'enCIFer (Allen et al., 2004)'

_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)+(0.0704P)²+90.2320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28690
_refine_ls_number_parameters     1193
_refine_ls_number_restraints     185
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1725
_refine_ls_wR_factor_gt          0.1308
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.24102(3) 0.27334(3) 0.07462(2) 0.02319(18) Uani 1 1 d . . . . .
Zn2 Zn 0.16384(3) 0.26915(3) 0.02683(2) 0.02395(18) Uani 1 1 d . . . . .
Zn3 Zn 0.23662(3) 0.34000(3) -0.02091(2) 0.02432(18) Uani 1 1 d . . . . .
Zn4 Zn 0.23240(3) 0.25613(3) -0.06322(2) 0.02709(19) Uani 1 1 d . . . . .
Zn5 Zn 0.03047(3) 0.53582(3) 0.17951(2) 0.02466(18) Uani 1 1 d . . . . .
Zn6 Zn 0.10453(3) 0.52962(3) 0.22857(2) 0.02530(18) Uani 1 1 d . . . . .
Zn7 Zn 0.02905(3) 0.60047(3) 0.27179(2) 0.02441(18) Uani 1 1 d . . . . .
Zn8 Zn 0.02208(3) 0.52050(3) 0.31758(2) 0.02598(18) Uani 1 1 d . . . . .
Pd1 Pd 0.25252(2) 0.25328(2) 0.00568(2) 0.01662(10) Uani 1 1 d . . . . .
Pd2 Pd 0.01483(2) 0.51192(2) 0.24720(2) 0.01798(11) Uani 1 1 d . . . . .
N1 N 0.3745(2) 0.2694(3) 0.00543(19) 0.0356(16) Uani 1 1 d . . . . .
N2 N 0.2413(3) 0.1298(3) 0.0110(2) 0.0346(15) Uani 1 1 d . . . . .
N3 N -0.1075(2) 0.5203(3) 0.23674(18) 0.0310(14) Uani 1 1 d . . . . .
N4 N 0.0327(2) 0.3887(2) 0.24511(17) 0.0267(13) Uani 1 1 d . . . . .
C1 C 0.2242(3) 0.2772(3) 0.13881(19) 0.0275(16) Uani 1 1 d . . . . .
C2 C 0.2375(3) 0.2245(3) 0.13085(18) 0.0275(16) Uani 1 1 d . . . . .
C3 C 0.2906(3) 0.2236(3) 0.11911(19) 0.0238(15) Uani 1 1 d . . . . .
C4 C 0.3097(3) 0.2757(3) 0.11987(18) 0.0250(15) Uani 1 1 d . . . . .
C5 C 0.2675(3) 0.3090(3) 0.13149(18) 0.0236(15) Uani 1 1 d . . . . .
C6 C 0.1749(3) 0.2957(3) 0.1571(2) 0.0347(18) Uani 1 1 d . . . . .
H6A H 0.1495 0.2681 0.1565 0.052 Uiso 1 1 d R U . . .
H6B H 0.1618 0.3255 0.1435 0.052 Uiso 1 1 d R U . . .
H6C H 0.1817 0.3052 0.1832 0.052 Uiso 1 1 d R U . . .
C7 C 0.2033(3) 0.1775(3) 0.1361(2) 0.0323(18) Uani 1 1 d . . . . .
H7A H 0.2200 0.1474 0.1252 0.048 Uiso 1 1 d R U . . .
H7B H 0.1705 0.1833 0.1236 0.048 Uiso 1 1 d R U . . .
H7C H 0.1976 0.1716 0.1629 0.048 Uiso 1 1 d R U . . .
C8 C 0.3215(3) 0.1766(3) 0.1081(2) 0.0365(19) Uani 1 1 d . . . . .
H8A H 0.2996 0.1462 0.1089 0.055 Uiso 1 1 d R U . . .
H8B H 0.3500 0.1722 0.1257 0.055 Uiso 1 1 d R U . . .
H8C H 0.3349 0.1811 0.0827 0.055 Uiso 1 1 d R U . . .
C9 C 0.3646(3) 0.2918(4) 0.1121(2) 0.0347(18) Uani 1 1 d . . . . .
H9A H 0.3675 0.3291 0.1139 0.052 Uiso 1 1 d R U . . .
H9B H 0.3744 0.2807 0.0868 0.052 Uiso 1 1 d R U . . .
H9C H 0.3873 0.2757 0.1305 0.052 Uiso 1 1 d R U . . .
C10 C 0.2723(3) 0.3664(3) 0.1414(2) 0.0316(17) Uani 1 1 d . . . . .
H10A H 0.3035 0.3803 0.1302 0.047 Uiso 1 1 d R U . . .
H10B H 0.2737 0.3705 0.1686 0.047 Uiso 1 1 d R U . . .
H10C H 0.2426 0.3850 0.1315 0.047 Uiso 1 1 d R U . . .
C11 C 0.0904(3) 0.2709(3) -0.0129(2) 0.0254(15) Uani 1 1 d . . . . .
C12 C 0.0979(3) 0.2172(3) -0.0051(2) 0.0274(16) Uani 1 1 d . . . . .
C13 C 0.0936(3) 0.2094(3) 0.0354(2) 0.0308(17) Uani 1 1 d . . . . .
C14 C 0.0829(3) 0.2584(3) 0.0521(2) 0.0312(18) Uani 1 1 d . . . . .
C15 C 0.0810(3) 0.2969(3) 0.0227(2) 0.0272(16) Uani 1 1 d . . . . .
C16 C 0.0908(3) 0.2945(4) -0.0515(2) 0.038(2) Uani 1 1 d . . . . .
H16A H 0.0844 0.3314 -0.0495 0.057 Uiso 1 1 d R U . . .
H16B H 0.0641 0.2787 -0.0668 0.057 Uiso 1 1 d R U . . .
H16C H 0.1241 0.2887 -0.0632 0.057 Uiso 1 1 d R U . . .
C17 C 0.1098(3) 0.1758(3) -0.0341(2) 0.0375(19) Uani 1 1 d . . . . .
H17A H 0.1147 0.1430 -0.0214 0.056 Uiso 1 1 d R U . . .
H17B H 0.1409 0.1850 -0.0477 0.056 Uiso 1 1 d R U . . .
H17C H 0.0813 0.1731 -0.0517 0.056 Uiso 1 1 d R U . . .
C18 C 0.0976(4) 0.1572(3) 0.0554(3) 0.045(2) Uani 1 1 d . . . . .
H18A H 0.1075 0.1309 0.0373 0.068 Uiso 1 1 d R U . . .
H18B H 0.0645 0.1484 0.0664 0.068 Uiso 1 1 d R U . . .
H18C H 0.1234 0.1593 0.0752 0.068 Uiso 1 1 d R U . . .
C19 C 0.0695(3) 0.2690(4) 0.0932(2) 0.041(2) Uani 1 1 d . . . . .
H19A H 0.0756 0.3053 0.0988 0.061 Uiso 1 1 d R U . . .
H19B H 0.0909 0.2477 0.1094 0.061 Uiso 1 1 d R U . . .
H19C H 0.0335 0.2609 0.0975 0.061 Uiso 1 1 d R U . . .
C20 C 0.0629(3) 0.3526(3) 0.0280(3) 0.043(2) Uani 1 1 d . . . . .
H20A H 0.0684 0.3718 0.0048 0.065 Uiso 1 1 d R U . . .
H20B H 0.0824 0.3686 0.0483 0.065 Uiso 1 1 d R U . . .
H20C H 0.0265 0.3528 0.0343 0.065 Uiso 1 1 d R U . . .
C21 C 0.2937(3) 0.4116(3) -0.0256(2) 0.0287(17) Uani 1 1 d . . . . .
C22 C 0.2791(3) 0.4086(3) 0.0127(2) 0.0262(16) Uani 1 1 d . . . . .
C23 C 0.2247(3) 0.4161(3) 0.01456(19) 0.0236(15) Uani 1 1 d . . . . .
C24 C 0.2053(3) 0.4229(3) -0.0229(2) 0.0283(17) Uani 1 1 d . . . . .
C25 C 0.2487(3) 0.4209(3) -0.0482(2) 0.0319(18) Uani 1 1 d . . . . .
C26 C 0.3493(3) 0.4085(4) -0.0397(3) 0.042(2) Uani 1 1 d . . . . .
H26A H 0.3495 0.4060 -0.0671 0.062 Uiso 1 1 d R U . . .
H26B H 0.3659 0.3781 -0.0291 0.062 Uiso 1 1 d R U . . .
H26C H 0.3679 0.4393 -0.0320 0.062 Uiso 1 1 d R U . . .
C27 C 0.3140(3) 0.3996(3) 0.0467(2) 0.0335(18) Uani 1 1 d . . . . .
H27A H 0.2938 0.4016 0.0697 0.050 Uiso 1 1 d R U . . .
H27B H 0.3407 0.4258 0.0472 0.050 Uiso 1 1 d R U . . .
H27C H 0.3297 0.3656 0.0448 0.050 Uiso 1 1 d R U . . .
C28 C 0.1928(3) 0.4171(3) 0.0507(2) 0.0324(18) Uani 1 1 d . . . . .
H28A H 0.1578 0.4275 0.0448 0.049 Uiso 1 1 d R U . . .
H28B H 0.2079 0.4414 0.0684 0.049 Uiso 1 1 d R U . . .
H28C H 0.1925 0.3828 0.0619 0.049 Uiso 1 1 d R U . . .
C29 C 0.1515(3) 0.4387(3) -0.0351(2) 0.038(2) Uani 1 1 d . . . . .
H29A H 0.1487 0.4363 -0.0624 0.058 Uiso 1 1 d R U . . .
H29B H 0.1450 0.4741 -0.0272 0.058 Uiso 1 1 d R U . . .
H29C H 0.1264 0.4160 -0.0234 0.058 Uiso 1 1 d R U . . .
C30 C 0.2484(4) 0.4367(4) -0.0895(2) 0.047(2) Uani 1 1 d . . . . .
H30A H 0.2142 0.4316 -0.1000 0.071 Uiso 1 1 d R U . . .
H30B H 0.2730 0.4157 -0.1034 0.071 Uiso 1 1 d R U . . .
H30C H 0.2578 0.4729 -0.0916 0.071 Uiso 1 1 d R U . . .
C31 C 0.2828(4) 0.2637(4) -0.1176(2) 0.046(2) Uani 1 1 d . . . . .
C32 C 0.2312(4) 0.2741(3) -0.12739(19) 0.0354(19) Uani 1 1 d . . . . .
C33 C 0.2013(3) 0.2285(4) -0.1218(2) 0.038(2) Uani 1 1 d . . . . .
C34 C 0.2343(4) 0.1890(3) -0.10929(19) 0.038(2) Uani 1 1 d . . . . .
C35 C 0.2857(4) 0.2111(4) -0.1062(2) 0.041(2) Uani 1 1 d . . . . .
C36 C 0.3280(4) 0.3012(5) -0.1182(3) 0.063(3) Uani 1 1 d . . . . .
H36A H 0.3599 0.2821 -0.1150 0.094 Uiso 1 1 d R U . . .
H36B H 0.3243 0.3259 -0.0977 0.094 Uiso 1 1 d R U . . .
H36C H 0.3287 0.3194 -0.1421 0.094 Uiso 1 1 d R U . . .
C37 C 0.2099(5) 0.3247(4) -0.1443(3) 0.066(3) Uani 1 1 d . . . . .
H37A H 0.1729 0.3217 -0.1477 0.098 Uiso 1 1 d R U . . .
H37B H 0.2261 0.3311 -0.1686 0.098 Uiso 1 1 d R U . . .
H37C H 0.2173 0.3532 -0.1273 0.098 Uiso 1 1 d R U . . .
C38 C 0.1466(4) 0.2209(5) -0.1346(2) 0.063(3) Uani 1 1 d . . . . .
H38A H 0.1297 0.2542 -0.1369 0.094 Uiso 1 1 d R U . . .
H38B H 0.1283 0.1999 -0.1163 0.094 Uiso 1 1 d R U . . .
H38C H 0.1464 0.2036 -0.1590 0.094 Uiso 1 1 d R U . . .
C39 C 0.2209(6) 0.1330(4) -0.1037(3) 0.074(4) Uani 1 1 d . . . . .
H39A H 0.2505 0.1148 -0.0934 0.111 Uiso 1 1 d R U . . .
H39B H 0.2114 0.1178 -0.1277 0.111 Uiso 1 1 d R U . . .
H39C H 0.1922 0.1303 -0.0862 0.111 Uiso 1 1 d R U . . .
C40 C 0.3335(4) 0.1827(5) -0.0936(3) 0.076(4) Uani 1 1 d . . . . .
H40A H 0.3248 0.1471 -0.0877 0.113 Uiso 1 1 d R U . . .
H40B H 0.3475 0.1994 -0.0712 0.113 Uiso 1 1 d R U . . .
H40C H 0.3589 0.1834 -0.1137 0.113 Uiso 1 1 d R U . . .
C41 C 0.2432(3) 0.1744(3) 0.0076(2) 0.0284(17) Uani 1 1 d . . . . .
C42 C 0.2450(4) 0.0732(3) 0.0154(3) 0.041(2) Uani 1 1 d . . . . .
C43 C 0.2329(5) 0.0591(4) 0.0568(3) 0.061(3) Uani 1 1 d . . . . .
H43A H 0.2354 0.0220 0.0600 0.091 Uiso 1 1 d R U . . .
H43B H 0.1983 0.0705 0.0630 0.091 Uiso 1 1 d R U . . .
H43C H 0.2575 0.0761 0.0733 0.091 Uiso 1 1 d R U . . .
C44 C 0.3011(5) 0.0599(4) 0.0068(4) 0.079(4) Uani 1 1 d . . . . .
H44A H 0.3074 0.0239 0.0130 0.118 Uiso 1 1 d R U . . .
H44B H 0.3235 0.0817 0.0219 0.118 Uiso 1 1 d R U . . .
H44C H 0.3080 0.0657 -0.0198 0.118 Uiso 1 1 d R U . . .
C45 C 0.2070(6) 0.0487(4) -0.0112(4) 0.083(4) Uani 1 1 d . . . . .
H45A H 0.2096 0.0113 -0.0095 0.125 Uiso 1 1 d R U . . .
H45B H 0.2145 0.0595 -0.0369 0.125 Uiso 1 1 d R U . . .
H45C H 0.1724 0.0594 -0.0045 0.125 Uiso 1 1 d R U . . .
C46 C 0.3301(3) 0.2662(3) 0.0072(2) 0.0261(15) Uani 1 1 d . . . . .
C47 C 0.4318(3) 0.2671(4) 0.0032(2) 0.042(2) Uani 1 1 d . . . . .
C48 C 0.4547(4) 0.3139(5) 0.0229(3) 0.065(3) Uani 1 1 d . . . . .
H48A H 0.4921 0.3118 0.0222 0.097 Uiso 1 1 d R U . . .
H48B H 0.4433 0.3146 0.0490 0.097 Uiso 1 1 d R U . . .
H48C H 0.4435 0.3451 0.0102 0.097 Uiso 1 1 d R U . . .
C49 C 0.4478(4) 0.2170(5) 0.0220(4) 0.077(4) Uani 1 1 d . . . . .
H49A H 0.4851 0.2144 0.0221 0.116 Uiso 1 1 d R U . . .
H49B H 0.4333 0.1881 0.0081 0.116 Uiso 1 1 d R U . . .
H49C H 0.4351 0.2164 0.0478 0.116 Uiso 1 1 d R U . . .
C50 C 0.4461(4) 0.2687(6) -0.0391(3) 0.076(4) Uani 1 1 d . . . . .
H50A H 0.4832 0.2718 -0.0418 0.114 Uiso 1 1 d R U . . .
H50B H 0.4296 0.2982 -0.0510 0.114 Uiso 1 1 d R U . . .
H50C H 0.4346 0.2371 -0.0513 0.114 Uiso 1 1 d R U . . .
C51 C -0.0342(3) 0.5410(3) 0.13269(18) 0.0264(16) Uani 1 1 d . . . . .
C52 C 0.0095(3) 0.5698(3) 0.1211(2) 0.0315(17) Uani 1 1 d . . . . .
C53 C 0.0513(3) 0.5340(3) 0.1157(2) 0.0319(18) Uani 1 1 d . . . . .
C54 C 0.0335(3) 0.4829(3) 0.12488(19) 0.0297(17) Uani 1 1 d . . . . .
C55 C -0.0197(3) 0.4871(3) 0.1359(2) 0.0324(17) Uani 1 1 d . . . . .
C56 C -0.0884(3) 0.5627(4) 0.1382(2) 0.039(2) Uani 1 1 d . . . . .
H56A H -0.1116 0.5349 0.1454 0.058 Uiso 1 1 d R U . . .
H56B H -0.1002 0.5782 0.1148 0.058 Uiso 1 1 d R U . . .
H56C H -0.0879 0.5887 0.1580 0.058 Uiso 1 1 d R U . . .
C57 C 0.0109(3) 0.6264(3) 0.1095(2) 0.0381(19) Uani 1 1 d . . . . .
H57A H 0.0463 0.6383 0.1086 0.057 Uiso 1 1 d R U . . .
H57B H -0.0082 0.6468 0.1277 0.057 Uiso 1 1 d R U . . .
H57C H -0.0047 0.6302 0.0847 0.057 Uiso 1 1 d R U . . .
C58 C 0.1021(3) 0.5462(4) 0.0966(2) 0.042(2) Uani 1 1 d . . . . .
H58A H 0.1255 0.5172 0.0997 0.063 Uiso 1 1 d R U . . .
H58B H 0.1171 0.5768 0.1081 0.063 Uiso 1 1 d R U . . .
H58C H 0.0963 0.5524 0.0699 0.063 Uiso 1 1 d R U . . .
C59 C 0.0638(4) 0.4329(3) 0.1231(2) 0.044(2) Uani 1 1 d . . . . .
H59A H 0.0980 0.4397 0.1131 0.066 Uiso 1 1 d R U . . .
H59B H 0.0461 0.4085 0.1068 0.066 Uiso 1 1 d R U . . .
H59C H 0.0668 0.4184 0.1483 0.066 Uiso 1 1 d R U . . .
C60 C -0.0545(4) 0.4428(4) 0.1478(2) 0.044(2) Uani 1 1 d . . . . .
H60A H -0.0893 0.4557 0.1516 0.065 Uiso 1 1 d R U . . .
H60B H -0.0418 0.4278 0.1711 0.065 Uiso 1 1 d R U . . .
H60C H -0.0548 0.4166 0.1281 0.065 Uiso 1 1 d R U . . .
C61 C 0.1713(3) 0.4877(3) 0.2654(2) 0.0270(16) Uani 1 1 d . . . . .
C62 C 0.1763(3) 0.4718(3) 0.2267(2) 0.0269(16) Uani 1 1 d . . . . .
C63 C 0.1862(3) 0.5161(3) 0.2041(2) 0.0305(17) Uani 1 1 d . . . . .
C64 C 0.1862(3) 0.5607(3) 0.2282(2) 0.0279(16) Uani 1 1 d . . . . .
C65 C 0.1776(3) 0.5424(3) 0.2670(2) 0.0252(16) Uani 1 1 d . . . . .
C66 C 0.1608(3) 0.4529(4) 0.2987(3) 0.044(2) Uani 1 1 d . . . . .
H66A H 0.1631 0.4171 0.2907 0.065 Uiso 1 1 d R U . . .
H66B H 0.1266 0.4598 0.3084 0.065 Uiso 1 1 d R U . . .
H66C H 0.1861 0.4594 0.3183 0.065 Uiso 1 1 d R U . . .
C67 C 0.1750(3) 0.4160(3) 0.2132(3) 0.047(2) Uani 1 1 d . . . . .
H67A H 0.1651 0.3936 0.2340 0.071 Uiso 1 1 d R U . . .
H67B H 0.2089 0.4062 0.2041 0.071 Uiso 1 1 d R U . . .
H67C H 0.1501 0.4127 0.1928 0.071 Uiso 1 1 d R U . . .
C68 C 0.2016(3) 0.5165(5) 0.1625(2) 0.052(3) Uani 1 1 d . . . . .
H68A H 0.2005 0.5517 0.1530 0.077 Uiso 1 1 d R U . . .
H68B H 0.1779 0.4951 0.1482 0.077 Uiso 1 1 d R U . . .
H68C H 0.2363 0.5030 0.1599 0.077 Uiso 1 1 d R U . . .
C69 C 0.2012(3) 0.6149(3) 0.2157(3) 0.038(2) Uani 1 1 d . . . . .
H69A H 0.1977 0.6385 0.2368 0.058 Uiso 1 1 d R U . . .
H69B H 0.1788 0.6259 0.1953 0.058 Uiso 1 1 d R U . . .
H69C H 0.2367 0.6148 0.2070 0.058 Uiso 1 1 d R U . . .
C70 C 0.1766(3) 0.5749(3) 0.3021(2) 0.0369(19) Uani 1 1 d . . . . .
H70A H 0.1855 0.6103 0.2958 0.055 Uiso 1 1 d R U . . .
H70B H 0.2014 0.5614 0.3202 0.055 Uiso 1 1 d R U . . .
H70C H 0.1424 0.5739 0.3131 0.055 Uiso 1 1 d R U . . .
C71 C -0.0289(3) 0.6718(3) 0.2807(2) 0.0265(16) Uani 1 1 d . . . . .
C72 C -0.0171(3) 0.6697(3) 0.2408(2) 0.0256(15) Uani 1 1 d . . . . .
C73 C 0.0370(3) 0.6777(3) 0.2363(2) 0.0238(15) Uani 1 1 d . . . . .
C74 C 0.0591(3) 0.6840(3) 0.2736(2) 0.0247(15) Uani 1 1 d . . . . .
C75 C 0.0181(3) 0.6808(3) 0.3008(2) 0.0228(14) Uani 1 1 d . . . . .
C76 C -0.0825(3) 0.6674(3) 0.2978(2) 0.0369(19) Uani 1 1 d . . . . .
H76A H -0.1070 0.6584 0.2781 0.055 Uiso 1 1 d R U . . .
H76B H -0.0922 0.7003 0.3090 0.055 Uiso 1 1 d R U . . .
H76C H -0.0825 0.6408 0.3171 0.055 Uiso 1 1 d R U . . .
C77 C -0.0553(3) 0.6618(3) 0.2092(2) 0.039(2) Uani 1 1 d . . . . .
H77A H -0.0900 0.6611 0.2195 0.058 Uiso 1 1 d R U . . .
H77B H -0.0482 0.6293 0.1966 0.058 Uiso 1 1 d R U . . .
H77C H -0.0523 0.6900 0.1912 0.058 Uiso 1 1 d R U . . .
C78 C 0.0649(3) 0.6814(3) 0.1994(2) 0.0330(18) Uani 1 1 d . . . . .
H78A H 0.1012 0.6879 0.2040 0.049 Uiso 1 1 d R U . . .
H78B H 0.0506 0.7094 0.1845 0.049 Uiso 1 1 d R U . . .
H78C H 0.0611 0.6491 0.1857 0.049 Uiso 1 1 d R U . . .
C79 C 0.1131(3) 0.7021(3) 0.2822(2) 0.0308(17) Uani 1 1 d . . . . .
H79A H 0.1346 0.6974 0.2600 0.046 Uiso 1 1 d R U . . .
H79B H 0.1270 0.6820 0.3030 0.046 Uiso 1 1 d R U . . .
H79C H 0.1124 0.7384 0.2890 0.046 Uiso 1 1 d R U . . .
C80 C 0.0243(3) 0.6912(3) 0.3424(2) 0.0344(18) Uani 1 1 d . . . . .
H80A H 0.0606 0.6903 0.3489 0.052 Uiso 1 1 d R U . . .
H80B H 0.0060 0.6650 0.3567 0.052 Uiso 1 1 d R U . . .
H80C H 0.0104 0.7251 0.3483 0.052 Uiso 1 1 d R U . . .
C81 C 0.0192(3) 0.4465(3) 0.3587(2) 0.0293(16) Uani 1 1 d . . . . .
C82 C 0.0473(3) 0.4882(3) 0.3763(2) 0.0300(17) Uani 1 1 d . . . . .
C83 C 0.0119(3) 0.5307(3) 0.38168(18) 0.0239(15) Uani 1 1 d . . . . .
C84 C -0.0375(3) 0.5152(3) 0.36771(19) 0.0281(16) Uani 1 1 d . . . . .
C85 C -0.0331(3) 0.4635(3) 0.3530(2) 0.0339(18) Uani 1 1 d . . . . .
C86 C 0.0397(4) 0.3933(3) 0.3510(2) 0.042(2) Uani 1 1 d . . . . .
H86A H 0.0142 0.3735 0.3371 0.064 Uiso 1 1 d R U . . .
H86B H 0.0472 0.3761 0.3747 0.064 Uiso 1 1 d R U . . .
H86C H 0.0711 0.3958 0.3361 0.064 Uiso 1 1 d R U . . .
C87 C 0.1020(3) 0.4863(4) 0.3918(2) 0.0378(19) Uani 1 1 d . . . . .
H87A H 0.1191 0.4553 0.3828 0.057 Uiso 1 1 d R U . . .
H87B H 0.1009 0.4858 0.4192 0.057 Uiso 1 1 d R U . . .
H87C H 0.1210 0.5165 0.3834 0.057 Uiso 1 1 d R U . . .
C88 C 0.0250(3) 0.5787(3) 0.4049(2) 0.0337(18) Uani 1 1 d . . . . .
H88A H 0.0621 0.5840 0.4048 0.051 Uiso 1 1 d R U . . .
H88B H 0.0132 0.5740 0.4307 0.051 Uiso 1 1 d R U . . .
H88C H 0.0082 0.6087 0.3939 0.051 Uiso 1 1 d R U . . .
C89 C -0.0863(3) 0.5477(4) 0.3690(3) 0.047(2) Uani 1 1 d . . . . .
H89A H -0.1133 0.5304 0.3549 0.070 Uiso 1 1 d R U . . .
H89B H -0.0795 0.5813 0.3579 0.070 Uiso 1 1 d R U . . .
H89C H -0.0971 0.5520 0.3951 0.070 Uiso 1 1 d R U . . .
C90 C -0.0755(3) 0.4318(4) 0.3362(2) 0.045(2) Uani 1 1 d . . . . .
H90A H -0.0630 0.3972 0.3310 0.067 Uiso 1 1 d R U . . .
H90B H -0.0871 0.4478 0.3129 0.067 Uiso 1 1 d R U . . .
H90C H -0.1041 0.4300 0.3539 0.067 Uiso 1 1 d R U . . .
C91 C -0.0621(3) 0.5192(3) 0.2400(2) 0.0248(15) Uani 1 1 d . . . . .
C92 C -0.1652(3) 0.5220(4) 0.2354(2) 0.0366(19) Uani 1 1 d . . . . .
C93 C -0.1848(3) 0.4877(4) 0.2030(3) 0.046(2) Uani 1 1 d . . . . .
H93A H -0.2221 0.4885 0.2025 0.069 Uiso 1 1 d R U . . .
H93B H -0.1731 0.4524 0.2070 0.069 Uiso 1 1 d R U . . .
H93C H -0.1714 0.5005 0.1792 0.069 Uiso 1 1 d R U . . .
C94 C -0.1835(4) 0.4990(5) 0.2737(3) 0.059(3) Uani 1 1 d . . . . .
H94A H -0.2208 0.4983 0.2744 0.088 Uiso 1 1 d R U . . .
H94B H -0.1707 0.5203 0.2943 0.088 Uiso 1 1 d R U . . .
H94C H -0.1702 0.4641 0.2764 0.088 Uiso 1 1 d R U . . .
C95 C -0.1819(3) 0.5779(4) 0.2302(3) 0.047(2) Uani 1 1 d . . . . .
H95A H -0.2192 0.5796 0.2294 0.071 Uiso 1 1 d R U . . .
H95B H -0.1678 0.5912 0.2067 0.071 Uiso 1 1 d R U . . .
H95C H -0.1693 0.5985 0.2512 0.071 Uiso 1 1 d R U . . .
C96 C 0.0286(2) 0.4336(3) 0.2477(2) 0.0235(15) Uani 1 1 d . . . . .
C97 C 0.0322(3) 0.3318(3) 0.2406(2) 0.0314(17) Uani 1 1 d . . . . .
C98 C -0.0192(4) 0.3125(3) 0.2547(3) 0.047(2) Uani 1 1 d . . . . .
H98A H -0.0229 0.2761 0.2484 0.071 Uiso 1 1 d R U . . .
H98B H -0.0466 0.3321 0.2428 0.071 Uiso 1 1 d R U . . .
H98C H -0.0210 0.3167 0.2819 0.071 Uiso 1 1 d R U . . .
C99 C 0.0386(4) 0.3212(4) 0.1976(3) 0.051(2) Uani 1 1 d . . . . .
H99A H 0.0375 0.2843 0.1930 0.076 Uiso 1 1 d R U . . .
H99B H 0.0714 0.3349 0.1891 0.076 Uiso 1 1 d R U . . .
H99C H 0.0108 0.3380 0.1839 0.076 Uiso 1 1 d R U . . .
C100 C 0.0776(4) 0.3082(4) 0.2618(3) 0.047(2) Uani 1 1 d . . . . .
H10D H 0.0759 0.2708 0.2602 0.071 Uiso 1 1 d R U . . .
H10E H 0.0762 0.3187 0.2882 0.071 Uiso 1 1 d R U . . .
H10F H 0.1096 0.3202 0.2507 0.071 Uiso 1 1 d R U . . .
C101 C 0.2609(3) 0.2705(3) 0.2541(2) 0.040(2) Uani 1 1 d . . . . .
C102 C 0.2684(4) 0.2980(4) 0.2882(2) 0.050(2) Uani 1 1 d . . . . .
H102 H 0.2467 0.2908 0.3096 0.060 Uiso 1 1 calc R U . . .
C103 C 0.3063(4) 0.3349(4) 0.2912(3) 0.056(3) Uani 1 1 d . . . . .
H103 H 0.3101 0.3543 0.3142 0.067 Uiso 1 1 calc R U . . .
C104 C 0.3393(4) 0.3442(4) 0.2608(3) 0.051(2) Uani 1 1 d . . . . .
H104 H 0.3667 0.3691 0.2630 0.061 Uiso 1 1 calc R U . . .
C105 C 0.3321(4) 0.3172(4) 0.2273(3) 0.048(2) Uani 1 1 d . . . . .
H105 H 0.3542 0.3239 0.2061 0.058 Uiso 1 1 calc R U . . .
C106 C 0.2938(3) 0.2809(4) 0.2241(2) 0.043(2) Uani 1 1 d . . . . .
H106 H 0.2897 0.2623 0.2008 0.051 Uiso 1 1 calc R U . . .
C107 C 0.2182(4) 0.2306(4) 0.2507(3) 0.064(3) Uani 1 1 d . . . . .
H10G H 0.1969 0.2316 0.2732 0.096 Uiso 1 1 d R U . . .
H10H H 0.2333 0.1964 0.2481 0.096 Uiso 1 1 d R U . . .
H10I H 0.1973 0.2382 0.2287 0.096 Uiso 1 1 d R U . . .
C108 C 0.0373(9) 0.5379(9) -0.0218(8) 0.043(5) Uani 0.5 1 d DG U P A -1
C109 C 0.0193(10) 0.5526(10) 0.0141(8) 0.048(6) Uani 0.5 1 d DG U P A -1
H109 H 0.0292 0.5854 0.0246 0.058 Uiso 0.5 1 calc R U P A -1
C110 C -0.0131(10) 0.5193(10) 0.0346(7) 0.044(5) Uani 0.5 1 d G U P A -1
H110 H -0.0253 0.5293 0.0591 0.052 Uiso 0.5 1 calc R U P A -1
C111 C -0.0275(10) 0.4714(10) 0.0192(7) 0.046(5) Uani 0.5 1 d G U P A -1
H111 H -0.0497 0.4486 0.0332 0.055 Uiso 0.5 1 calc R U P A -1
C112 C -0.0096(10) 0.4567(9) -0.0167(7) 0.046(5) Uani 0.5 1 d G U P A -1
H112 H -0.0195 0.4240 -0.0272 0.055 Uiso 0.5 1 calc R U P A -1
C113 C 0.0228(10) 0.4900(9) -0.0372(7) 0.046(5) Uani 0.5 1 d DG U P A -1
H113 H 0.0351 0.4800 -0.0617 0.055 Uiso 0.5 1 calc R U P A -1
C114 C 0.0653(8) 0.5690(8) -0.0432(5) 0.056(5) Uani 0.5 1 d D U P A -1
H11A H 0.0789 0.5497 -0.0645 0.085 Uiso 0.5 1 d R U P A -1
H11B H 0.0936 0.5830 -0.0285 0.085 Uiso 0.5 1 d R U P A -1
H11C H 0.0439 0.5971 -0.0524 0.085 Uiso 0.5 1 d R U P A -1
C115 C -0.0094(7) 0.4844(7) 0.4867(5) 0.072(5) Uani 0.5 1 d DG U P B -1
C116 C -0.0342(6) 0.5246(7) 0.5063(5) 0.066(5) Uani 0.5 1 d DG U P B -1
H116 H -0.0689 0.5341 0.4998 0.079 Uiso 0.5 1 calc R U P B -1
C117 C -0.0084(7) 0.5509(6) 0.5355(5) 0.075(5) Uani 0.5 1 d G U P B -1
H117 H -0.0254 0.5783 0.5489 0.089 Uiso 0.5 1 calc R U P B -1
C118 C 0.0423(7) 0.5370(7) 0.5450(4) 0.092(9) Uani 0.5 1 d G U P B -1
H118 H 0.0600 0.5549 0.5649 0.110 Uiso 0.5 1 calc R U P B -1
C119 C 0.0672(6) 0.4968(7) 0.5254(5) 0.068(5) Uani 0.5 1 d G U P B -1
H119 H 0.1019 0.4874 0.5320 0.082 Uiso 0.5 1 calc R U P B -1
C120 C 0.0414(7) 0.4706(6) 0.4963(5) 0.081(8) Uani 0.5 1 d DG U P B -1
H120 H 0.0584 0.4431 0.4829 0.097 Uiso 0.5 1 calc R U P B -1
C121 C -0.0356(11) 0.4596(11) 0.4595(8) 0.096(8) Uani 0.5 1 d D U P B -1
H12A H -0.0147 0.4315 0.4497 0.145 Uiso 0.5 1 d R U P B -1
H12B H -0.0436 0.4836 0.4392 0.145 Uiso 0.5 1 d R U P B -1
H12C H -0.0673 0.4458 0.4699 0.145 Uiso 0.5 1 d R U P B -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
Zn1 C1 2.290(7) . ?
Zn1 C5 2.293(7) . ?
Zn1 C2 2.333(7) . ?
Zn1 C4 2.371(7) . ?
Zn1 C3 2.380(7) . ?
Zn1 Pd1 2.4847(9) . ?
Zn1 Zn2 2.5949(11) . ?
Zn2 C15 2.247(7) . ?
Zn2 C14 2.275(7) . ?
Zn2 C11 2.343(7) . ?
Zn2 C13 2.382(7) . ?
Zn2 C12 2.424(7) . ?
Zn2 Pd1 2.4277(9) . ?
Zn2 Zn3 3.0928(11) . ?
Zn3 C24 2.269(7) . ?
Zn3 C25 2.300(8) . ?
Zn3 C23 2.330(7) . ?
Zn3 C21 2.352(7) . ?
Zn3 C22 2.377(7) . ?
Zn3 Pd1 2.4399(10) . ?
Zn3 Zn4 2.6093(12) . ?
Zn4 C32 2.293(7) . ?
Zn4 C31 2.310(8) . ?
Zn4 C33 2.312(7) . ?
Zn4 C35 2.336(7) . ?
Zn4 C34 2.356(8) . ?
Zn4 Pd1 2.4676(9) . ?
Zn5 C52 2.287(7) . ?
Zn5 C53 2.297(7) . ?
Zn5 C51 2.336(7) . ?
Zn5 C54 2.344(7) . ?
Zn5 C55 2.353(7) . ?
Zn5 Pd2 2.4799(9) . ?
Zn5 Zn6 2.5667(11) . ?
Zn6 C64 2.242(7) . ?
Zn6 C63 2.290(7) . ?
Zn6 C65 2.331(7) . ?
Zn6 C62 2.362(7) . ?
Zn6 C61 2.397(7) . ?
Zn6 Pd2 2.4353(9) . ?
Zn6 Zn7 3.0539(11) . ?
Zn7 C74 2.274(7) . ?
Zn7 C75 2.311(7) . ?
Zn7 C73 2.343(7) . ?
Zn7 C71 2.375(7) . ?
Zn7 C72 2.390(7) . ?
Zn7 Pd2 2.4503(9) . ?
Zn7 Zn8 2.6048(12) . ?
Zn8 C83 2.274(6) . ?
Zn8 C82 2.307(7) . ?
Zn8 C84 2.331(7) . ?
Zn8 C81 2.379(7) . ?
Zn8 C85 2.381(7) . ?
Zn8 Pd2 2.4804(9) . ?
Pd1 C46 2.019(7) . ?
Pd1 C41 2.034(9) . ?
Pd2 C91 2.000(7) . ?
Pd2 C96 2.034(7) . ?
N1 C46 1.144(9) . ?
N1 C47 1.475(9) . ?
N2 C41 1.148(10) . ?
N2 C42 1.458(10) . ?
N3 C91 1.172(9) . ?
N3 C92 1.481(9) . ?
N4 C96 1.158(9) . ?
N4 C97 1.465(9) . ?
C1 C5 1.400(11) . ?
C1 C2 1.417(11) . ?
C1 C6 1.496(10) . ?
C2 C3 1.425(10) . ?
C2 C7 1.501(11) . ?
C3 C4 1.420(10) . ?
C3 C8 1.491(10) . ?
C4 C5 1.437(10) . ?
C4 C9 1.493(10) . ?
C5 C10 1.515(10) . ?
C11 C12 1.412(11) . ?
C11 C15 1.435(10) . ?
C11 C16 1.479(10) . ?
C12 C13 1.436(10) . ?
C12 C17 1.497(11) . ?
C13 C14 1.409(11) . ?
C13 C18 1.512(11) . ?
C14 C15 1.426(11) . ?
C14 C19 1.503(10) . ?
C15 C20 1.508(11) . ?
C21 C22 1.394(10) . ?
C21 C25 1.422(11) . ?
C21 C26 1.512(11) . ?
C22 C23 1.412(11) . ?
C22 C27 1.506(10) . ?
C23 C24 1.412(10) . ?
C23 C28 1.506(10) . ?
C24 C25 1.423(11) . ?
C24 C29 1.502(11) . ?
C25 C30 1.501(10) . ?
C31 C32 1.392(13) . ?
C31 C35 1.407(13) . ?
C31 C36 1.505(12) . ?
C32 C33 1.411(12) . ?
C32 C37 1.525(13) . ?
C33 C34 1.390(12) . ?
C33 C38 1.486(12) . ?
C34 C35 1.438(13) . ?
C34 C39 1.487(13) . ?
C35 C40 1.491(13) . ?
C42 C45 1.487(13) . ?
C42 C44 1.508(14) . ?
C42 C43 1.525(13) . ?
C47 C49 1.497(15) . ?
C47 C48 1.500(14) . ?
C47 C50 1.529(13) . ?
C51 C52 1.402(11) . ?
C51 C55 1.433(11) . ?
C51 C56 1.510(11) . ?
C52 C53 1.423(11) . ?
C52 C57 1.503(11) . ?
C53 C54 1.421(11) . ?
C53 C58 1.498(11) . ?
C54 C55 1.422(11) . ?
C54 C59 1.499(11) . ?
C55 C60 1.503(11) . ?
C61 C65 1.409(11) . ?
C61 C62 1.419(10) . ?
C61 C66 1.492(11) . ?
C62 C63 1.406(11) . ?
C62 C67 1.503(11) . ?
C63 C64 1.417(11) . ?
C63 C68 1.509(11) . ?
C64 C65 1.454(10) . ?
C64 C69 1.503(11) . ?
C65 C70 1.484(10) . ?
C71 C75 1.415(10) . ?
C71 C72 1.429(10) . ?
C71 C76 1.505(10) . ?
C72 C73 1.413(10) . ?
C72 C77 1.493(11) . ?
C73 C74 1.430(10) . ?
C73 C78 1.481(10) . ?
C74 C75 1.424(10) . ?
C74 C79 1.491(10) . ?
C75 C80 1.487(10) . ?
C81 C85 1.425(11) . ?
C81 C82 1.426(11) . ?
C81 C86 1.485(11) . ?
C82 C83 1.429(11) . ?
C82 C87 1.508(11) . ?
C83 C84 1.414(10) . ?
C83 C88 1.512(10) . ?
C84 C85 1.425(11) . ?
C84 C89 1.503(11) . ?
C85 C90 1.478(11) . ?
C92 C95 1.503(12) . ?
C92 C93 1.518(12) . ?
C92 C94 1.537(12) . ?
C97 C98 1.493(12) . ?
C97 C100 1.507(12) . ?
C97 C99 1.536(12) . ?
C101 C106 1.371(11) . ?
C101 C102 1.401(12) . ?
C101 C107 1.502(14) . ?
C102 C103 1.359(14) . ?
C103 C104 1.383(13) . ?
C104 C105 1.373(13) . ?
C105 C106 1.358(13) . ?
C108 C114 1.31(2) . ?
C108 C109 1.3900 . ?
C108 C113 1.3900 . ?
C109 C110 1.3900 . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
C112 C113 1.3900 . ?
C115 C121 1.33(2) . ?
C115 C116 1.3900 . ?
C115 C120 1.3900 . ?
C116 C117 1.3900 . ?
C117 C118 1.3900 . ?
C118 C119 1.3900 . ?
C119 C120 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Zn1 C5 35.6(3) . . ?
C1 Zn1 C2 35.7(3) . . ?
C5 Zn1 C2 59.4(3) . . ?
C1 Zn1 C4 58.9(2) . . ?
C5 Zn1 C4 35.8(2) . . ?
C2 Zn1 C4 58.6(3) . . ?
C1 Zn1 C3 58.8(2) . . ?
C5 Zn1 C3 59.0(2) . . ?
C2 Zn1 C3 35.2(2) . . ?
C4 Zn1 C3 34.8(3) . . ?
C1 Zn1 Pd1 169.8(2) . . ?
C5 Zn1 Pd1 152.91(19) . . ?
C2 Zn1 Pd1 135.5(2) . . ?
C4 Zn1 Pd1 124.45(17) . . ?
C3 Zn1 Pd1 117.49(17) . . ?
C1 Zn1 Zn2 119.38(19) . . ?
C5 Zn1 Zn2 143.36(19) . . ?
C2 Zn1 Zn2 119.48(18) . . ?
C4 Zn1 Zn2 178.03(18) . . ?
C3 Zn1 Zn2 143.93(18) . . ?
Pd1 Zn1 Zn2 57.05(3) . . ?
C15 Zn2 C14 36.8(3) . . ?
C15 Zn2 C11 36.4(3) . . ?
C14 Zn2 C11 59.9(2) . . ?
C15 Zn2 C13 59.6(3) . . ?
C14 Zn2 C13 35.1(3) . . ?
C11 Zn2 C13 58.5(3) . . ?
C15 Zn2 C12 58.9(3) . . ?
C14 Zn2 C12 58.4(3) . . ?
C11 Zn2 C12 34.4(3) . . ?
C13 Zn2 C12 34.8(2) . . ?
C15 Zn2 Pd1 157.1(2) . . ?
C14 Zn2 Pd1 162.7(2) . . ?
C11 Zn2 Pd1 125.20(18) . . ?
C13 Zn2 Pd1 129.9(2) . . ?
C12 Zn2 Pd1 114.94(18) . . ?
C15 Zn2 Zn1 138.64(19) . . ?
C14 Zn2 Zn1 116.83(19) . . ?
C11 Zn2 Zn1 174.90(19) . . ?
C13 Zn2 Zn1 121.58(19) . . ?
C12 Zn2 Zn1 148.52(19) . . ?
Pd1 Zn2 Zn1 59.19(3) . . ?
C15 Zn2 Zn3 110.6(2) . . ?
C14 Zn2 Zn3 146.4(2) . . ?
C11 Zn2 Zn3 98.88(18) . . ?
C13 Zn2 Zn3 154.24(19) . . ?
C12 Zn2 Zn3 119.53(17) . . ?
Pd1 Zn2 Zn3 50.73(2) . . ?
Zn1 Zn2 Zn3 82.13(3) . . ?
C24 Zn3 C25 36.3(3) . . ?
C24 Zn3 C23 35.7(2) . . ?
C25 Zn3 C23 59.2(2) . . ?
C24 Zn3 C21 59.4(3) . . ?
C25 Zn3 C21 35.6(3) . . ?
C23 Zn3 C21 57.9(3) . . ?
C24 Zn3 C22 59.2(3) . . ?
C25 Zn3 C22 58.7(3) . . ?
C23 Zn3 C22 34.9(3) . . ?
C21 Zn3 C22 34.3(2) . . ?
C24 Zn3 Pd1 157.04(19) . . ?
C25 Zn3 Pd1 162.5(2) . . ?
C23 Zn3 Pd1 125.36(17) . . ?
C21 Zn3 Pd1 129.09(19) . . ?
C22 Zn3 Pd1 113.94(18) . . ?
C24 Zn3 Zn4 137.44(19) . . ?
C25 Zn3 Zn4 120.60(19) . . ?
C23 Zn3 Zn4 169.83(19) . . ?
C21 Zn3 Zn4 128.78(19) . . ?
C22 Zn3 Zn4 155.06(19) . . ?
Pd1 Zn3 Zn4 58.40(3) . . ?
C24 Zn3 Zn2 110.5(2) . . ?
C25 Zn3 Zn2 146.4(2) . . ?
C23 Zn3 Zn2 97.02(17) . . ?
C21 Zn3 Zn2 150.55(18) . . ?
C22 Zn3 Zn2 116.26(17) . . ?
Pd1 Zn3 Zn2 50.38(2) . . ?
Zn4 Zn3 Zn2 78.46(3) . . ?
C32 Zn4 C31 35.2(3) . . ?
C32 Zn4 C33 35.7(3) . . ?
C31 Zn4 C33 59.2(3) . . ?
C32 Zn4 C35 58.4(3) . . ?
C31 Zn4 C35 35.3(3) . . ?
C33 Zn4 C35 58.7(3) . . ?
C32 Zn4 C34 58.4(3) . . ?
C31 Zn4 C34 59.0(3) . . ?
C33 Zn4 C34 34.6(3) . . ?
C35 Zn4 C34 35.7(3) . . ?
C32 Zn4 Pd1 165.0(2) . . ?
C31 Zn4 Pd1 133.7(2) . . ?
C33 Zn4 Pd1 158.5(2) . . ?
C35 Zn4 Pd1 119.5(2) . . ?
C34 Zn4 Pd1 130.0(2) . . ?
C32 Zn4 Zn3 113.1(2) . . ?
C31 Zn4 Zn3 112.1(2) . . ?
C33 Zn4 Zn3 140.3(2) . . ?
C35 Zn4 Zn3 138.3(3) . . ?
C34 Zn4 Zn3 170.7(2) . . ?
Pd1 Zn4 Zn3 57.37(3) . . ?
C52 Zn5 C53 36.2(3) . . ?
C52 Zn5 C51 35.3(3) . . ?
C53 Zn5 C51 58.9(3) . . ?
C52 Zn5 C54 59.9(3) . . ?
C53 Zn5 C54 35.6(3) . . ?
C51 Zn5 C54 59.0(3) . . ?
C52 Zn5 C55 59.5(3) . . ?
C53 Zn5 C55 59.0(3) . . ?
C51 Zn5 C55 35.6(3) . . ?
C54 Zn5 C55 35.2(3) . . ?
C52 Zn5 Pd2 155.6(2) . . ?
C53 Zn5 Pd2 164.1(2) . . ?
C51 Zn5 Pd2 124.71(19) . . ?
C54 Zn5 Pd2 130.0(2) . . ?
C55 Zn5 Pd2 113.64(19) . . ?
C52 Zn5 Zn6 142.8(2) . . ?
C53 Zn5 Zn6 118.5(2) . . ?
C51 Zn5 Zn6 177.45(18) . . ?
C54 Zn5 Zn6 119.05(19) . . ?
C55 Zn5 Zn6 143.7(2) . . ?
Pd2 Zn5 Zn6 57.68(3) . . ?
C64 Zn6 C63 36.4(3) . . ?
C64 Zn6 C65 37.0(3) . . ?
C63 Zn6 C65 60.1(2) . . ?
C64 Zn6 C62 59.5(3) . . ?
C63 Zn6 C62 35.1(3) . . ?
C65 Zn6 C62 58.5(3) . . ?
C64 Zn6 C61 59.5(3) . . ?
C63 Zn6 C61 58.6(3) . . ?
C65 Zn6 C61 34.6(3) . . ?
C62 Zn6 C61 34.7(2) . . ?
C64 Zn6 Pd2 162.1(2) . . ?
C63 Zn6 Pd2 159.6(2) . . ?
C65 Zn6 Pd2 129.19(17) . . ?
C62 Zn6 Pd2 128.88(19) . . ?
C61 Zn6 Pd2 116.68(17) . . ?
C64 Zn6 Zn5 131.8(2) . . ?
C63 Zn6 Zn5 115.88(19) . . ?
C65 Zn6 Zn5 166.74(19) . . ?
C62 Zn6 Zn5 126.68(18) . . ?
C61 Zn6 Zn5 156.46(19) . . ?
Pd2 Zn6 Zn5 59.37(3) . . ?
C64 Zn6 Zn7 112.7(2) . . ?
C63 Zn6 Zn7 148.8(2) . . ?
C65 Zn6 Zn7 98.11(18) . . ?
C62 Zn6 Zn7 151.59(18) . . ?
C61 Zn6 Zn7 116.92(18) . . ?
Pd2 Zn6 Zn7 51.53(2) . . ?
Zn5 Zn6 Zn7 79.92(3) . . ?
C74 Zn7 C75 36.2(2) . . ?
C74 Zn7 C73 36.1(2) . . ?
C75 Zn7 C73 59.5(2) . . ?
C74 Zn7 C71 59.1(3) . . ?
C75 Zn7 C71 35.1(2) . . ?
C73 Zn7 C71 58.4(3) . . ?
C74 Zn7 C72 58.9(2) . . ?
C75 Zn7 C72 58.7(2) . . ?
C73 Zn7 C72 34.7(3) . . ?
C71 Zn7 C72 34.9(2) . . ?
C74 Zn7 Pd2 158.32(18) . . ?
C75 Zn7 Pd2 163.50(18) . . ?
C73 Zn7 Pd2 127.37(18) . . ?
C71 Zn7 Pd2 131.57(18) . . ?
C72 Zn7 Pd2 116.86(17) . . ?
C74 Zn7 Zn8 138.13(18) . . ?
C75 Zn7 Zn8 114.80(17) . . ?
C73 Zn7 Zn8 173.95(18) . . ?
C71 Zn7 Zn8 118.69(18) . . ?
C72 Zn7 Zn8 145.78(19) . . ?
Pd2 Zn7 Zn8 58.67(3) . . ?
C74 Zn7 Zn6 110.86(18) . . ?
C75 Zn7 Zn6 145.41(18) . . ?
C73 Zn7 Zn6 100.53(18) . . ?
C71 Zn7 Zn6 156.66(18) . . ?
C72 Zn7 Zn6 121.95(18) . . ?
Pd2 Zn7 Zn6 51.09(2) . . ?
Zn8 Zn7 Zn6 83.25(3) . . ?
C83 Zn8 C82 36.3(3) . . ?
C83 Zn8 C84 35.8(3) . . ?
C82 Zn8 C84 59.5(3) . . ?
C83 Zn8 C81 59.4(3) . . ?
C82 Zn8 C81 35.4(3) . . ?
C84 Zn8 C81 58.5(3) . . ?
C83 Zn8 C85 59.2(3) . . ?
C82 Zn8 C85 58.9(3) . . ?
C84 Zn8 C85 35.2(3) . . ?
C81 Zn8 C85 34.8(3) . . ?
C83 Zn8 Pd2 168.99(19) . . ?
C82 Zn8 Pd2 150.9(2) . . ?
C84 Zn8 Pd2 133.90(19) . . ?
C81 Zn8 Pd2 121.91(19) . . ?
C85 Zn8 Pd2 114.73(18) . . ?
C83 Zn8 Zn7 121.68(18) . . ?
C82 Zn8 Zn7 144.1(2) . . ?
C84 Zn8 Zn7 123.63(19) . . ?
C81 Zn8 Zn7 177.7(2) . . ?
C85 Zn8 Zn7 147.4(2) . . ?
Pd2 Zn8 Zn7 57.55(3) . . ?
C46 Pd1 C41 106.1(3) . . ?
C46 Pd1 Zn2 152.8(2) . . ?
C41 Pd1 Zn2 92.6(2) . . ?
C46 Pd1 Zn3 91.5(2) . . ?
C41 Pd1 Zn3 153.52(19) . . ?
Zn2 Pd1 Zn3 78.90(3) . . ?
C46 Pd1 Zn4 103.2(2) . . ?
C41 Pd1 Zn4 92.1(2) . . ?
Zn2 Pd1 Zn4 95.56(3) . . ?
Zn3 Pd1 Zn4 64.24(3) . . ?
C46 Pd1 Zn1 93.3(2) . . ?
C41 Pd1 Zn1 99.2(2) . . ?
Zn2 Pd1 Zn1 63.76(3) . . ?
Zn3 Pd1 Zn1 99.37(3) . . ?
Zn4 Pd1 Zn1 156.68(3) . . ?
C91 Pd2 C96 105.3(3) . . ?
C91 Pd2 Zn6 152.0(2) . . ?
C96 Pd2 Zn6 91.23(19) . . ?
C91 Pd2 Zn7 96.0(2) . . ?
C96 Pd2 Zn7 151.81(19) . . ?
Zn6 Pd2 Zn7 77.38(3) . . ?
C91 Pd2 Zn5 91.0(2) . . ?
C96 Pd2 Zn5 102.9(2) . . ?
Zn6 Pd2 Zn5 62.95(3) . . ?
Zn7 Pd2 Zn5 94.80(3) . . ?
C91 Pd2 Zn8 101.0(2) . . ?
C96 Pd2 Zn8 93.8(2) . . ?
Zn6 Pd2 Zn8 100.29(3) . . ?
Zn7 Pd2 Zn8 63.78(3) . . ?
Zn5 Pd2 Zn8 156.22(3) . . ?
C46 N1 C47 173.6(9) . . ?
C41 N2 C42 173.7(8) . . ?
C91 N3 C92 176.2(7) . . ?
C96 N4 C97 174.1(7) . . ?
C5 C1 C2 109.0(7) . . ?
C5 C1 C6 124.5(7) . . ?
C2 C1 C6 126.0(7) . . ?
C5 C1 Zn1 72.3(4) . . ?
C2 C1 Zn1 73.8(4) . . ?
C6 C1 Zn1 126.4(5) . . ?
C1 C2 C3 107.6(7) . . ?
C1 C2 C7 126.7(7) . . ?
C3 C2 C7 125.6(7) . . ?
C1 C2 Zn1 70.5(4) . . ?
C3 C2 Zn1 74.2(4) . . ?
C7 C2 Zn1 123.7(5) . . ?
C4 C3 C2 108.0(6) . . ?
C4 C3 C8 125.3(7) . . ?
C2 C3 C8 126.6(7) . . ?
C4 C3 Zn1 72.3(4) . . ?
C2 C3 Zn1 70.6(4) . . ?
C8 C3 Zn1 123.2(5) . . ?
C3 C4 C5 107.5(6) . . ?
C3 C4 C9 125.5(7) . . ?
C5 C4 C9 127.0(7) . . ?
C3 C4 Zn1 72.9(4) . . ?
C5 C4 Zn1 69.1(4) . . ?
C9 C4 Zn1 125.9(5) . . ?
C1 C5 C4 107.8(7) . . ?
C1 C5 C10 125.9(7) . . ?
C4 C5 C10 125.3(7) . . ?
C1 C5 Zn1 72.1(4) . . ?
C4 C5 Zn1 75.1(4) . . ?
C10 C5 Zn1 127.4(5) . . ?
C12 C11 C15 107.9(6) . . ?
C12 C11 C16 124.9(7) . . ?
C15 C11 C16 127.2(7) . . ?
C12 C11 Zn2 75.9(4) . . ?
C15 C11 Zn2 68.2(4) . . ?
C16 C11 Zn2 122.9(5) . . ?
C11 C12 C13 108.3(7) . . ?
C11 C12 C17 125.8(7) . . ?
C13 C12 C17 125.9(7) . . ?
C11 C12 Zn2 69.7(4) . . ?
C13 C12 Zn2 71.0(4) . . ?
C17 C12 Zn2 123.9(5) . . ?
C14 C13 C12 107.6(7) . . ?
C14 C13 C18 127.2(7) . . ?
C12 C13 C18 125.1(8) . . ?
C14 C13 Zn2 68.3(4) . . ?
C12 C13 Zn2 74.2(4) . . ?
C18 C13 Zn2 124.9(5) . . ?
C13 C14 C15 108.7(6) . . ?
C13 C14 C19 127.2(8) . . ?
C15 C14 C19 123.8(8) . . ?
C13 C14 Zn2 76.6(4) . . ?
C15 C14 Zn2 70.6(4) . . ?
C19 C14 Zn2 124.0(5) . . ?
C14 C15 C11 107.4(7) . . ?
C14 C15 C20 125.1(7) . . ?
C11 C15 C20 126.6(7) . . ?
C14 C15 Zn2 72.7(4) . . ?
C11 C15 Zn2 75.5(4) . . ?
C20 C15 Zn2 125.5(5) . . ?
C22 C21 C25 109.0(7) . . ?
C22 C21 C26 124.4(7) . . ?
C25 C21 C26 126.5(7) . . ?
C22 C21 Zn3 73.8(4) . . ?
C25 C21 Zn3 70.2(4) . . ?
C26 C21 Zn3 124.7(5) . . ?
C21 C22 C23 107.7(7) . . ?
C21 C22 C27 127.4(7) . . ?
C23 C22 C27 124.9(6) . . ?
C21 C22 Zn3 71.9(4) . . ?
C23 C22 Zn3 70.7(4) . . ?
C27 C22 Zn3 123.4(5) . . ?
C22 C23 C24 108.7(6) . . ?
C22 C23 C28 125.4(7) . . ?
C24 C23 C28 125.9(7) . . ?
C22 C23 Zn3 74.4(4) . . ?
C24 C23 Zn3 69.8(4) . . ?
C28 C23 Zn3 122.1(5) . . ?
C23 C24 C25 107.4(7) . . ?
C23 C24 C29 128.3(7) . . ?
C25 C24 C29 123.5(7) . . ?
C23 C24 Zn3 74.5(4) . . ?
C25 C24 Zn3 73.0(4) . . ?
C29 C24 Zn3 125.9(5) . . ?
C21 C25 C24 107.2(6) . . ?
C21 C25 C30 125.8(8) . . ?
C24 C25 C30 125.9(8) . . ?
C21 C25 Zn3 74.2(4) . . ?
C24 C25 Zn3 70.7(4) . . ?
C30 C25 Zn3 130.0(6) . . ?
C32 C31 C35 107.6(8) . . ?
C32 C31 C36 127.5(10) . . ?
C35 C31 C36 124.9(10) . . ?
C32 C31 Zn4 71.7(4) . . ?
C35 C31 Zn4 73.4(5) . . ?
C36 C31 Zn4 119.7(6) . . ?
C31 C32 C33 109.0(8) . . ?
C31 C32 C37 126.7(9) . . ?
C33 C32 C37 124.1(9) . . ?
C31 C32 Zn4 73.1(4) . . ?
C33 C32 Zn4 72.9(4) . . ?
C37 C32 Zn4 123.8(6) . . ?
C34 C33 C32 108.2(8) . . ?
C34 C33 C38 125.2(9) . . ?
C32 C33 C38 125.5(9) . . ?
C34 C33 Zn4 74.4(4) . . ?
C32 C33 Zn4 71.4(4) . . ?
C38 C33 Zn4 129.3(6) . . ?
C33 C34 C35 107.3(8) . . ?
C33 C34 C39 126.9(10) . . ?
C35 C34 C39 125.5(10) . . ?
C33 C34 Zn4 71.0(5) . . ?
C35 C34 Zn4 71.4(4) . . ?
C39 C34 Zn4 127.3(6) . . ?
C31 C35 C34 107.8(8) . . ?
C31 C35 C40 126.4(10) . . ?
C34 C35 C40 125.8(10) . . ?
C31 C35 Zn4 71.4(5) . . ?
C34 C35 Zn4 72.9(4) . . ?
C40 C35 Zn4 122.1(6) . . ?
N2 C41 Pd1 174.0(7) . . ?
N2 C42 C45 108.1(8) . . ?
N2 C42 C44 105.4(7) . . ?
C45 C42 C44 114.0(10) . . ?
N2 C42 C43 108.6(7) . . ?
C45 C42 C43 111.2(9) . . ?
C44 C42 C43 109.2(9) . . ?
N1 C46 Pd1 172.9(7) . . ?
N1 C47 C49 106.5(8) . . ?
N1 C47 C48 109.6(7) . . ?
C49 C47 C48 112.0(9) . . ?
N1 C47 C50 106.8(7) . . ?
C49 C47 C50 112.5(9) . . ?
C48 C47 C50 109.3(9) . . ?
C52 C51 C55 108.7(7) . . ?
C52 C51 C56 125.6(7) . . ?
C55 C51 C56 125.6(7) . . ?
C52 C51 Zn5 70.5(4) . . ?
C55 C51 Zn5 72.9(4) . . ?
C56 C51 Zn5 125.9(5) . . ?
C51 C52 C53 107.6(7) . . ?
C51 C52 C57 127.0(7) . . ?
C53 C52 C57 124.6(8) . . ?
C51 C52 Zn5 74.3(4) . . ?
C53 C52 Zn5 72.3(4) . . ?
C57 C52 Zn5 127.0(5) . . ?
C54 C53 C52 108.7(7) . . ?
C54 C53 C58 124.8(7) . . ?
C52 C53 C58 125.5(7) . . ?
C54 C53 Zn5 74.0(4) . . ?
C52 C53 Zn5 71.5(4) . . ?
C58 C53 Zn5 129.2(5) . . ?
C53 C54 C55 107.4(7) . . ?
C53 C54 C59 127.5(7) . . ?
C55 C54 C59 125.0(8) . . ?
C53 C54 Zn5 70.4(4) . . ?
C55 C54 Zn5 72.7(4) . . ?
C59 C54 Zn5 123.0(5) . . ?
C54 C55 C51 107.6(7) . . ?
C54 C55 C60 126.1(8) . . ?
C51 C55 C60 126.3(8) . . ?
C54 C55 Zn5 72.0(4) . . ?
C51 C55 Zn5 71.6(4) . . ?
C60 C55 Zn5 123.1(5) . . ?
C65 C61 C62 108.3(7) . . ?
C65 C61 C66 125.5(7) . . ?
C62 C61 C66 126.2(8) . . ?
C65 C61 Zn6 70.1(4) . . ?
C62 C61 Zn6 71.3(4) . . ?
C66 C61 Zn6 123.9(5) . . ?
C63 C62 C61 108.7(7) . . ?
C63 C62 C67 126.3(7) . . ?
C61 C62 C67 124.8(8) . . ?
C63 C62 Zn6 69.6(4) . . ?
C61 C62 Zn6 74.0(4) . . ?
C67 C62 Zn6 125.9(5) . . ?
C62 C63 C64 108.3(7) . . ?
C62 C63 C68 126.6(8) . . ?
C64 C63 C68 124.7(8) . . ?
C62 C63 Zn6 75.3(4) . . ?
C64 C63 Zn6 70.0(4) . . ?
C68 C63 Zn6 126.9(5) . . ?
C63 C64 C65 107.3(7) . . ?
C63 C64 C69 124.6(7) . . ?
C65 C64 C69 127.4(7) . . ?
C63 C64 Zn6 73.6(4) . . ?
C65 C64 Zn6 74.8(4) . . ?
C69 C64 Zn6 124.6(5) . . ?
C61 C65 C64 107.3(6) . . ?
C61 C65 C70 126.0(7) . . ?
C64 C65 C70 126.7(7) . . ?
C61 C65 Zn6 75.2(4) . . ?
C64 C65 Zn6 68.2(4) . . ?
C70 C65 Zn6 122.9(5) . . ?
C75 C71 C72 108.2(6) . . ?
C75 C71 C76 126.3(7) . . ?
C72 C71 C76 125.4(7) . . ?
C75 C71 Zn7 70.0(4) . . ?
C72 C71 Zn7 73.1(4) . . ?
C76 C71 Zn7 124.5(5) . . ?
C73 C72 C71 108.1(6) . . ?
C73 C72 C77 125.7(7) . . ?
C71 C72 C77 126.2(7) . . ?
C73 C72 Zn7 70.8(4) . . ?
C71 C72 Zn7 72.0(4) . . ?
C77 C72 Zn7 124.2(5) . . ?
C72 C73 C74 107.7(6) . . ?
C72 C73 C78 125.5(7) . . ?
C74 C73 C78 126.7(7) . . ?
C72 C73 Zn7 74.4(4) . . ?
C74 C73 Zn7 69.3(4) . . ?
C78 C73 Zn7 123.9(5) . . ?
C75 C74 C73 108.1(6) . . ?
C75 C74 C79 124.7(6) . . ?
C73 C74 C79 126.0(7) . . ?
C75 C74 Zn7 73.3(4) . . ?
C73 C74 Zn7 74.6(4) . . ?
C79 C74 Zn7 127.7(5) . . ?
C71 C75 C74 107.8(6) . . ?
C71 C75 C80 127.5(7) . . ?
C74 C75 C80 124.4(7) . . ?
C71 C75 Zn7 74.9(4) . . ?
C74 C75 Zn7 70.5(4) . . ?
C80 C75 Zn7 125.2(5) . . ?
C85 C81 C82 108.0(7) . . ?
C85 C81 C86 125.9(8) . . ?
C82 C81 C86 125.8(7) . . ?
C85 C81 Zn8 72.7(4) . . ?
C82 C81 Zn8 69.6(4) . . ?
C86 C81 Zn8 127.4(5) . . ?
C81 C82 C83 107.7(7) . . ?
C81 C82 C87 127.0(7) . . ?
C83 C82 C87 124.7(7) . . ?
C81 C82 Zn8 75.1(4) . . ?
C83 C82 Zn8 70.6(4) . . ?
C87 C82 Zn8 126.5(5) . . ?
C84 C83 C82 108.1(6) . . ?
C84 C83 C88 127.8(7) . . ?
C82 C83 C88 123.2(7) . . ?
C84 C83 Zn8 74.3(4) . . ?
C82 C83 Zn8 73.1(4) . . ?
C88 C83 Zn8 126.7(5) . . ?
C83 C84 C85 108.3(7) . . ?
C83 C84 C89 125.5(7) . . ?
C85 C84 C89 126.2(8) . . ?
C83 C84 Zn8 69.9(4) . . ?
C85 C84 Zn8 74.3(4) . . ?
C89 C84 Zn8 122.4(5) . . ?
C81 C85 C84 107.8(7) . . ?
C81 C85 C90 125.7(8) . . ?
C84 C85 C90 126.4(8) . . ?
C81 C85 Zn8 72.5(4) . . ?
C84 C85 Zn8 70.5(4) . . ?
C90 C85 Zn8 124.5(5) . . ?
N3 C91 Pd2 175.7(7) . . ?
N3 C92 C95 108.4(7) . . ?
N3 C92 C93 109.7(7) . . ?
C95 C92 C93 111.4(7) . . ?
N3 C92 C94 105.4(7) . . ?
C95 C92 C94 112.4(8) . . ?
C93 C92 C94 109.2(8) . . ?
N4 C96 Pd2 173.1(6) . . ?
N4 C97 C98 107.4(6) . . ?
N4 C97 C100 109.7(7) . . ?
C98 C97 C100 112.8(7) . . ?
N4 C97 C99 106.2(7) . . ?
C98 C97 C99 111.1(7) . . ?
C100 C97 C99 109.4(7) . . ?
C106 C101 C102 118.1(9) . . ?
C106 C101 C107 121.4(9) . . ?
C102 C101 C107 120.6(8) . . ?
C103 C102 C101 120.8(9) . . ?
C102 C103 C104 120.0(9) . . ?
C105 C104 C103 119.2(10) . . ?
C106 C105 C104 120.8(9) . . ?
C105 C106 C101 121.1(8) . . ?
C114 C108 C109 122.5(12) . . ?
C114 C108 C113 117.4(13) . . ?
C109 C108 C113 120.0 . . ?
C108 C109 C110 120.0 . . ?
C111 C110 C109 120.0 . . ?
C110 C111 C112 120.0 . . ?
C113 C112 C111 120.0 . . ?
C112 C113 C108 120.0 . . ?
C121 C115 C116 118.3(13) . . ?
C121 C115 C120 121.7(13) . . ?
C116 C115 C120 120.0 . . ?
C115 C116 C117 120.0 . . ?
C118 C117 C116 120.0 . . ?
C119 C118 C117 120.0 . . ?
C120 C119 C118 120.0 . . ?
C119 C120 C115 120.0 . . ?

_refine_diff_density_max         2.340
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.167

_shelxl_version_number           2014-3


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
