# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1036633'
_audit_update_record             
;
2014-11-28 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C432 H360 B28 F112 N72 O0 Pd6 Zn8'
_chemical_formula_weight         10151.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   P-31c

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

_cell_length_a                   31.0248(10)
_cell_length_b                   31.0248(10)
_cell_length_c                   42.9572(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     35808(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block-like
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10240
_exptl_absorpt_coefficient_mu    2.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8200
_exptl_absorpt_correction_T_max  0.8860
_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      100.00(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            84155
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         71.81
_reflns_number_total             22914
_reflns_number_gt                15153
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] 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         22914
_refine_ls_number_parameters     830
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0986
_refine_ls_wR_factor_ref         0.3192
_refine_ls_wR_factor_gt          0.2846
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.198
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.29282(3) -0.03424(3) 0.660120(17) 0.0450(2) Uani 1 1 d . . .
Zn2 Zn 0.6667 0.3333 0.46104(3) 0.0576(4) Uani 1 3 d S . .
Pd1 Pd 0.664064(13) 0.122909(15) 0.638069(9) 0.04002(16) Uani 1 1 d . . .
C110 C 0.56286(19) 0.1046(2) 0.64860(13) 0.0455(12) Uani 1 1 d . . .
H11A H 0.5772 0.1216 0.6670 0.055 Uiso 1 1 calc R . .
C111 C 0.51245(18) 0.0866(2) 0.64323(12) 0.0418(11) Uani 1 1 d . . .
H11B H 0.4930 0.0905 0.6582 0.050 Uiso 1 1 calc R . .
C112 C 0.49128(18) 0.06263(19) 0.61525(12) 0.0393(11) Uani 1 1 d . . .
C113 C 0.5219(2) 0.0564(3) 0.59459(14) 0.0564(15) Uani 1 1 d . . .
H11C H 0.5091 0.0402 0.5758 0.068 Uiso 1 1 calc R . .
C114 C 0.5709(2) 0.0741(3) 0.60163(13) 0.0579(17) Uani 1 1 d . . .
H11D H 0.5908 0.0693 0.5875 0.069 Uiso 1 1 calc R . .
C115 C 0.40265(18) 0.02473(17) 0.63249(11) 0.0358(10) Uani 1 1 d . . .
H11E H 0.4133 0.0237 0.6526 0.043 Uiso 1 1 calc R . .
C116 C 0.43823(18) 0.0449(2) 0.60857(12) 0.0413(11) Uani 1 1 d . . .
C117 C 0.4216(2) 0.0458(3) 0.57888(14) 0.0595(17) Uani 1 1 d . . .
H11F H 0.4440 0.0584 0.5624 0.071 Uiso 1 1 calc R . .
C118 C 0.3723(2) 0.0282(3) 0.57370(15) 0.073(2) Uani 1 1 d . . .
H11G H 0.3610 0.0294 0.5539 0.087 Uiso 1 1 calc R . .
C119 C 0.3392(2) 0.0085(3) 0.59829(14) 0.0528(15) Uani 1 1 d D . .
C120 C 0.2858(2) -0.0100(3) 0.59528(16) 0.074(2) Uani 1 1 d D . .
H12A H 0.2740 -0.0051 0.5765 0.089 Uiso 1 1 calc R . .
C121 C 0.20626(16) -0.0372(4) 0.61423(19) 0.143(5) Uani 1 1 d GDU . .
C122 C 0.1982(3) -0.0017(3) 0.5998(3) 0.215(8) Uani 1 1 d GU . .
H12B H 0.2249 0.0274 0.5922 0.258 Uiso 1 1 calc R . .
C123 C 0.1500(4) -0.0099(4) 0.5968(3) 0.224(8) Uani 1 1 d GDU . .
H12C H 0.1446 0.0139 0.5872 0.269 Uiso 1 1 calc R . .
C124 C 0.1100(3) -0.0534(4) 0.6083(3) 0.196(7) Uani 1 1 d GDU . .
C125 C 0.11812(17) -0.0889(3) 0.6227(2) 0.109(3) Uani 1 1 d GDU . .
H12D H 0.0913 -0.1180 0.6304 0.131 Uiso 1 1 calc R . .
C126 C 0.1662(2) -0.0808(3) 0.62567(17) 0.120(4) Uani 1 1 d GU . .
H12E H 0.1717 -0.1045 0.6353 0.144 Uiso 1 1 calc R . .
C127 C 0.0549(7) -0.0655(11) 0.6051(6) 0.322(17) Uani 1 1 d DU . .
H12F H 0.0542 -0.0383 0.5950 0.386 Uiso 1 1 calc R . .
H12G H 0.0401 -0.0706 0.6253 0.386 Uiso 1 1 calc R . .
H12H H 0.0365 -0.0952 0.5928 0.386 Uiso 1 1 calc R . .
C210 C 0.4370(2) 0.0968(2) 0.79590(13) 0.0434(12) Uani 1 1 d . . .
H21A H 0.4502 0.1309 0.7938 0.052 Uiso 1 1 calc R . .
C211 C 0.4202(2) 0.0667(2) 0.76980(12) 0.0433(12) Uani 1 1 d . . .
H21B H 0.4212 0.0804 0.7504 0.052 Uiso 1 1 calc R . .
C212 C 0.40176(18) 0.0162(2) 0.77275(13) 0.0418(11) Uani 1 1 d . . .
C213 C 0.4002(2) -0.0033(2) 0.80213(12) 0.0441(12) Uani 1 1 d . . .
H21C H 0.3880 -0.0373 0.8046 0.053 Uiso 1 1 calc R . .
C214 C 0.4165(2) 0.0274(2) 0.82743(13) 0.0436(11) Uani 1 1 d . . .
H21D H 0.4153 0.0140 0.8470 0.052 Uiso 1 1 calc R . .
C215 C 0.35775(17) -0.00818(18) 0.72149(12) 0.0373(10) Uani 1 1 d . . .
H21E H 0.3508 0.0175 0.7241 0.045 Uiso 1 1 calc R . .
C216 C 0.38477(19) -0.01611(19) 0.74465(13) 0.0422(11) Uani 1 1 d . . .
C217 C 0.3949(2) -0.0548(2) 0.74079(13) 0.0454(12) Uani 1 1 d . . .
H21F H 0.4119 -0.0616 0.7561 0.054 Uiso 1 1 calc R . .
C218 C 0.3791(3) -0.0831(2) 0.71364(14) 0.0542(14) Uani 1 1 d . . .
H21G H 0.3860 -0.1087 0.7103 0.065 Uiso 1 1 calc R . .
C219 C 0.3532(2) -0.07240(19) 0.69192(13) 0.0488(14) Uani 1 1 d . . .
C220 C 0.3346(3) -0.1013(2) 0.66253(15) 0.0621(18) Uani 1 1 d . . .
H22A H 0.3466 -0.1218 0.6557 0.075 Uiso 1 1 calc R . .
C221 C 0.2877(2) -0.12336(18) 0.61752(10) 0.081(3) Uani 1 1 d G . .
C222 C 0.32240(19) -0.1197(2) 0.59566(13) 0.104(4) Uani 1 1 d G . .
H22B H 0.3562 -0.0995 0.5996 0.124 Uiso 1 1 calc R . .
C223 C 0.3066(3) -0.1460(3) 0.56789(12) 0.126(4) Uani 1 1 d GU . .
H22C H 0.3298 -0.1435 0.5533 0.152 Uiso 1 1 calc R . .
C224 C 0.2560(3) -0.1761(2) 0.56197(11) 0.121(4) Uani 1 1 d GU . .
C225 C 0.2213(2) -0.1798(2) 0.58383(14) 0.109(3) Uani 1 1 d GU . .
H22D H 0.1875 -0.1999 0.5799 0.130 Uiso 1 1 calc R . .
C226 C 0.23710(19) -0.1534(2) 0.61160(13) 0.086(3) Uani 1 1 d G . .
H22E H 0.2139 -0.1559 0.6262 0.103 Uiso 1 1 calc R . .
C227 C 0.2398(7) -0.2041(5) 0.5311(2) 0.169(7) Uani 1 1 d U . .
H22F H 0.2042 -0.2216 0.5297 0.203 Uiso 1 1 calc R . .
H22G H 0.2515 -0.2275 0.5299 0.203 Uiso 1 1 calc R . .
H22H H 0.2536 -0.1809 0.5142 0.203 Uiso 1 1 calc R . .
C310 C 0.4274(2) 0.2330(2) 0.65682(15) 0.0507(13) Uani 1 1 d . . .
H31A H 0.4614 0.2446 0.6560 0.061 Uiso 1 1 calc R . .
C311 C 0.3967(2) 0.1849(2) 0.66548(15) 0.0512(13) Uani 1 1 d . . .
H31B H 0.4095 0.1642 0.6701 0.061 Uiso 1 1 calc R . .
C312 C 0.3453(2) 0.1671(2) 0.66730(13) 0.0456(12) Uani 1 1 d . . .
C313 C 0.3286(2) 0.1989(2) 0.65985(15) 0.0519(14) Uani 1 1 d . . .
H31C H 0.2947 0.1881 0.6608 0.062 Uiso 1 1 calc R . .
C314 C 0.3620(2) 0.2474(2) 0.65084(14) 0.0455(12) Uani 1 1 d . . .
H31D H 0.3499 0.2686 0.6457 0.055 Uiso 1 1 calc R . .
C315 C 0.32044(19) 0.0772(2) 0.66890(13) 0.0458(12) Uani 1 1 d . . .
H31E H 0.3487 0.0853 0.6571 0.055 Uiso 1 1 calc R . .
C316 C 0.3112(2) 0.1147(2) 0.67736(13) 0.0486(13) Uani 1 1 d . . .
C317 C 0.2700(2) 0.1036(2) 0.69523(16) 0.0588(16) Uani 1 1 d . . .
H31F H 0.2628 0.1283 0.7009 0.071 Uiso 1 1 calc R . .
C318 C 0.2394(3) 0.0543(2) 0.70450(19) 0.075(2) Uani 1 1 d . . .
H31G H 0.2117 0.0455 0.7169 0.090 Uiso 1 1 calc R . .
C319 C 0.2510(2) 0.0183(2) 0.69477(15) 0.0582(16) Uani 1 1 d . . .
C320 C 0.2197(2) -0.0342(2) 0.70274(15) 0.0593(17) Uani 1 1 d . . .
H32A H 0.1934 -0.0438 0.7166 0.071 Uiso 1 1 calc R . .
C321 C 0.1949(2) -0.1184(2) 0.69835(14) 0.0514(14) Uani 1 1 d . . .
C322 C 0.1444(2) -0.1366(2) 0.70204(17) 0.0621(17) Uani 1 1 d . . .
H32B H 0.1310 -0.1158 0.6993 0.075 Uiso 1 1 calc R . .
C323 C 0.1136(2) -0.1868(2) 0.70996(19) 0.0672(19) Uani 1 1 d . . .
H32D H 0.0797 -0.1992 0.7125 0.081 Uiso 1 1 calc R . .
C324 C 0.1325(3) -0.2182(2) 0.71404(17) 0.0629(17) Uani 1 1 d . . .
C325 C 0.1830(3) -0.1998(3) 0.70994(18) 0.0655(18) Uani 1 1 d . . .
H32E H 0.1964 -0.2204 0.7129 0.079 Uiso 1 1 calc R . .
C326 C 0.2137(2) -0.1503(3) 0.70144(17) 0.0627(17) Uani 1 1 d . . .
H32F H 0.2473 -0.1386 0.6978 0.075 Uiso 1 1 calc R . .
C327 C 0.0992(3) -0.2721(2) 0.7225(2) 0.074(2) Uani 1 1 d . . .
H32G H 0.0661 -0.2783 0.7262 0.089 Uiso 1 1 calc R . .
H32H H 0.1116 -0.2796 0.7410 0.089 Uiso 1 1 calc R . .
H32I H 0.0987 -0.2928 0.7058 0.089 Uiso 1 1 calc R . .
C410 C 0.7211(2) 0.1734(2) 0.58111(13) 0.0440(12) Uani 1 1 d . . .
H41A H 0.7336 0.1518 0.5834 0.053 Uiso 1 1 calc R . .
C411 C 0.7385(2) 0.2076(2) 0.55706(13) 0.0448(12) Uani 1 1 d . . .
H41B H 0.7624 0.2087 0.5435 0.054 Uiso 1 1 calc R . .
C412 C 0.72072(19) 0.24030(19) 0.55302(12) 0.0386(10) Uani 1 1 d . . .
C413 C 0.6853(2) 0.2371(2) 0.57443(13) 0.0499(14) Uani 1 1 d . . .
H41C H 0.6723 0.2583 0.5726 0.060 Uiso 1 1 calc R . .
C414 C 0.6694(2) 0.2027(3) 0.59829(15) 0.0538(15) Uani 1 1 d . . .
H41D H 0.6464 0.2017 0.6126 0.065 Uiso 1 1 calc R . .
C415 C 0.7373(2) 0.27599(19) 0.52720(12) 0.0418(11) Uani 1 1 d . . .
C416 C 0.7856(3) 0.3003(2) 0.51700(14) 0.0544(15) Uani 1 1 d . . .
H41E H 0.8093 0.2950 0.5268 0.065 Uiso 1 1 calc R . .
C417 C 0.7995(3) 0.3334(3) 0.49177(16) 0.0606(17) Uani 1 1 d . . .
H41F H 0.8322 0.3506 0.4847 0.073 Uiso 1 1 calc R . .
C418 C 0.7620(3) 0.3394(2) 0.47755(13) 0.0512(14) Uani 1 1 d . . .
C419 C 0.7039(2) 0.2871(2) 0.51244(11) 0.0404(11) Uani 1 1 d . . .
H41G H 0.6715 0.2722 0.5200 0.048 Uiso 1 1 calc R . .
C420 C 0.7716(3) 0.3706(2) 0.44996(14) 0.0573(16) Uani 1 1 d . . .
H42A H 0.8037 0.3882 0.4420 0.069 Uiso 1 1 calc R . .
C421 C 0.7519(2) 0.40723(19) 0.40966(8) 0.0667(19) Uani 1 1 d G . .
C422 C 0.7732(2) 0.3988(2) 0.38358(10) 0.082(2) Uani 1 1 d G . .
H42C H 0.7824 0.3746 0.3841 0.098 Uiso 1 1 calc R . .
C423 C 0.7807(2) 0.4267(2) 0.35671(9) 0.086(3) Uani 1 1 d G . .
H42D H 0.7949 0.4211 0.3393 0.103 Uiso 1 1 calc R . .
C424 C 0.7669(2) 0.4630(2) 0.35593(10) 0.073(2) Uani 1 1 d G . .
C425 C 0.7456(3) 0.4714(2) 0.38202(13) 0.097(3) Uani 1 1 d G . .
H42E H 0.7363 0.4956 0.3815 0.116 Uiso 1 1 calc R . .
C426 C 0.7380(3) 0.4435(2) 0.40888(10) 0.109(4) Uani 1 1 d G . .
H42F H 0.7238 0.4491 0.4263 0.131 Uiso 1 1 calc R . .
C427 C 0.7714(4) 0.4913(4) 0.3265(2) 0.100(3) Uani 1 1 d . . .
H42G H 0.7557 0.5110 0.3294 0.120 Uiso 1 1 calc R . .
H42H H 0.7554 0.4683 0.3097 0.120 Uiso 1 1 calc R . .
H42I H 0.8059 0.5127 0.3216 0.120 Uiso 1 1 calc R . .
B1 B 0.8356(4) 0.3309(4) 0.7071(2) 0.074(2) Uiso 1 1 d . . .
F1 F 0.8765(2) 0.3311(2) 0.69705(14) 0.0951(16) Uiso 1 1 d . . .
F2 F 0.7904(3) 0.2882(3) 0.69468(18) 0.134(2) Uiso 1 1 d . . .
F3 F 0.8353(3) 0.3730(3) 0.69848(19) 0.144(3) Uiso 1 1 d . . .
F4 F 0.8306(3) 0.3257(3) 0.73869(17) 0.127(2) Uiso 1 1 d . . .
N110 N 0.59099(16) 0.09788(17) 0.62803(10) 0.0413(10) Uani 1 1 d . . .
N111 N 0.35479(15) 0.00725(17) 0.62752(10) 0.0427(10) Uani 1 1 d . . .
N112 N 0.25530(18) -0.0322(2) 0.61676(12) 0.0628(15) Uani 1 1 d D . .
N210 N 0.43461(16) 0.07698(18) 0.82460(10) 0.0428(10) Uani 1 1 d . . .
N211 N 0.34172(15) -0.03583(15) 0.69604(10) 0.0374(9) Uani 1 1 d . . .
N212 N 0.3016(2) -0.09743(17) 0.64679(11) 0.0545(13) Uani 1 1 d . . .
N310 N 0.41164(17) 0.26471(16) 0.64935(11) 0.0442(10) Uani 1 1 d . . .
N311 N 0.29040(16) 0.02950(17) 0.67695(11) 0.0473(11) Uani 1 1 d . . .
N312 N 0.22791(17) -0.06669(18) 0.69107(11) 0.0506(12) Uani 1 1 d . . .
N313 N 0.68634(15) 0.17057(17) 0.60139(10) 0.0395(9) Uani 1 1 d . . .
N314 N 0.71566(19) 0.31717(18) 0.48857(10) 0.0447(10) Uani 1 1 d . . .
N315 N 0.7373(2) 0.3741(2) 0.43682(12) 0.0603(14) Uani 1 1 d . . .
F51 F 0.0460(5) 0.4949(5) 0.8580(3) 0.213(5) Uiso 1 1 d D . .
F43 F 0.8239(5) 0.1754(5) 0.5847(3) 0.236(5) Uiso 1 1 d D . .
F44 F 0.8702(5) 0.2539(5) 0.6051(3) 0.240(6) Uiso 1 1 d D . .
F41 F 0.9068(5) 0.2204(6) 0.5760(3) 0.264(7) Uiso 1 1 d D . .
F42 F 0.8566(5) 0.2455(5) 0.5539(3) 0.247(6) Uiso 1 1 d D . .
F52 F 0.0040(7) 0.5167(7) 0.8232(4) 0.325(9) Uiso 1 1 d D . .
B5 B 0.0490(6) 0.5318(6) 0.8383(4) 0.141(6) Uiso 1 1 d D . .
F53 F 0.0821(11) 0.5355(13) 0.8130(6) 0.77(4) Uiso 1 1 d D . .
F54 F 0.0674(8) 0.5748(6) 0.8536(5) 0.340(10) Uiso 1 1 d D . .
B4 B 0.8628(7) 0.2235(7) 0.5799(4) 0.162(7) Uiso 1 1 d D . .
F21 F 0.6667 0.3333 0.5787(3) 0.118(4) Uiso 1 3 d SD . .
B2 B 0.6667 0.3333 0.6097(4) 0.112(7) Uiso 1 3 d SD . .
F22 F 0.6469(5) 0.3619(5) 0.6206(3) 0.217(5) Uiso 1 1 d D . .
F33 F 0.5493(5) 0.5438(6) 0.4655(3) 0.252(6) Uiso 1 1 d D . .
F34 F 0.5389(6) 0.5212(6) 0.5162(3) 0.270(7) Uiso 1 1 d D . .
F32 F 0.5874(9) 0.5028(7) 0.4840(6) 0.405(13) Uiso 1 1 d D . .
F31 F 0.6172(6) 0.5824(6) 0.4989(4) 0.304(8) Uiso 1 1 d D . .
B3 B 0.5737(7) 0.5382(7) 0.4910(4) 0.177(8) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N311 2.142(5) . ?
Zn1 N211 2.182(4) . ?
Zn1 N212 2.187(6) . ?
Zn1 N312 2.193(5) . ?
Zn1 N111 2.200(4) . ?
Zn1 N112 2.214(5) . ?
Zn2 N315 2.172(6) 3_665 ?
Zn2 N315 2.172(6) . ?
Zn2 N315 2.172(6) 2_655 ?
Zn2 N314 2.173(5) . ?
Zn2 N314 2.173(5) 3_665 ?
Zn2 N314 2.173(5) 2_655 ?
Pd1 N310 2.007(4) 2_655 ?
Pd1 N210 2.024(4) 5_656 ?
Pd1 N313 2.031(4) . ?
Pd1 N110 2.042(4) . ?
C110 N110 1.329(7) . ?
C110 C111 1.392(7) . ?
C111 C112 1.393(8) . ?
C112 C113 1.381(8) . ?
C112 C116 1.479(7) . ?
C113 C114 1.369(8) . ?
C114 N110 1.326(8) . ?
C115 N111 1.319(7) . ?
C115 C116 1.406(7) . ?
C116 C117 1.381(8) . ?
C117 C118 1.359(9) . ?
C118 C119 1.385(9) . ?
C119 N111 1.353(7) . ?
C119 C120 1.462(8) . ?
C120 N112 1.253(8) . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C121 N112 1.454(8) . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C124 C127 1.563(15) . ?
C125 C126 1.3900 . ?
C210 N210 1.363(7) . ?
C210 C211 1.384(8) . ?
C211 C212 1.379(8) . ?
C212 C213 1.390(8) . ?
C212 C216 1.487(7) . ?
C213 C214 1.365(8) . ?
C214 N210 1.354(7) . ?
C215 N211 1.324(6) . ?
C215 C216 1.400(8) . ?
C216 C217 1.395(8) . ?
C217 C218 1.393(8) . ?
C218 C219 1.377(9) . ?
C219 N211 1.360(8) . ?
C219 C220 1.488(8) . ?
C220 N212 1.280(10) . ?
C221 C222 1.3900 . ?
C221 C226 1.3900 . ?
C221 N212 1.438(6) . ?
C222 C223 1.3900 . ?
C223 C224 1.3900 . ?
C224 C225 1.3900 . ?
C224 C227 1.527(10) . ?
C225 C226 1.3900 . ?
C310 N310 1.338(8) . ?
C310 C311 1.361(8) . ?
C311 C312 1.406(8) . ?
C312 C313 1.362(9) . ?
C312 C316 1.494(7) . ?
C313 C314 1.388(8) . ?
C314 N310 1.357(7) . ?
C315 N311 1.340(7) . ?
C315 C316 1.380(9) . ?
C316 C317 1.379(9) . ?
C317 C318 1.397(9) . ?
C318 C319 1.396(11) . ?
C319 N311 1.333(8) . ?
C319 C320 1.461(8) . ?
C320 N312 1.260(9) . ?
C321 C322 1.385(9) . ?
C321 C326 1.385(10) . ?
C321 N312 1.441(7) . ?
C322 C323 1.403(9) . ?
C323 C324 1.376(11) . ?
C324 C325 1.385(10) . ?
C324 C327 1.506(8) . ?
C325 C326 1.389(9) . ?
C410 N313 1.355(7) . ?
C410 C411 1.383(8) . ?
C411 C412 1.387(7) . ?
C412 C413 1.398(8) . ?
C412 C415 1.467(7) . ?
C413 C414 1.381(8) . ?
C414 N313 1.346(7) . ?
C415 C416 1.369(9) . ?
C415 C419 1.398(8) . ?
C416 C417 1.403(8) . ?
C417 C418 1.407(10) . ?
C418 N314 1.332(8) . ?
C418 C420 1.463(8) . ?
C419 N314 1.310(7) . ?
C420 N315 1.255(9) . ?
C421 C422 1.3900 . ?
C421 C426 1.3900 . ?
C421 N315 1.469(6) . ?
C422 C423 1.3900 . ?
C423 C424 1.3900 . ?
C424 C425 1.3900 . ?
C424 C427 1.505(8) . ?
C425 C426 1.3900 . ?
B1 F1 1.338(12) . ?
B1 F3 1.361(13) . ?
B1 F4 1.368(12) . ?
B1 F2 1.466(13) . ?
N210 Pd1 2.024(4) 5_656 ?
N310 Pd1 2.007(4) 3_665 ?
F51 B5 1.388(14) . ?
F43 B4 1.387(15) . ?
F44 B4 1.377(15) . ?
F41 B4 1.425(15) . ?
F42 B4 1.371(15) . ?
F52 B5 1.390(15) . ?
B5 F54 1.331(15) . ?
B5 F53 1.461(16) . ?
F21 B2 1.329(16) . ?
B2 F22 1.386(11) 3_665 ?
B2 F22 1.386(11) 2_655 ?
B2 F22 1.386(11) . ?
F33 B3 1.393(16) . ?
F34 B3 1.430(16) . ?
F32 B3 1.395(16) . ?
F31 B3 1.403(16) . ?

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
N311 Zn1 N211 97.35(17) . . ?
N311 Zn1 N212 173.68(19) . . ?
N211 Zn1 N212 76.40(18) . . ?
N311 Zn1 N312 76.77(19) . . ?
N211 Zn1 N312 92.87(17) . . ?
N212 Zn1 N312 104.2(2) . . ?
N311 Zn1 N111 95.66(18) . . ?
N211 Zn1 N111 92.82(16) . . ?
N212 Zn1 N111 83.88(19) . . ?
N312 Zn1 N111 171.1(2) . . ?
N311 Zn1 N112 89.8(2) . . ?
N211 Zn1 N112 167.72(19) . . ?
N212 Zn1 N112 96.2(2) . . ?
N312 Zn1 N112 98.51(19) . . ?
N111 Zn1 N112 76.46(17) . . ?
N315 Zn2 N315 99.0(2) 3_665 . ?
N315 Zn2 N315 99.0(2) 3_665 2_655 ?
N315 Zn2 N315 99.0(2) . 2_655 ?
N315 Zn2 N314 91.28(19) 3_665 . ?
N315 Zn2 N314 77.07(19) . . ?
N315 Zn2 N314 169.51(19) 2_655 . ?
N315 Zn2 N314 77.07(19) 3_665 3_665 ?
N315 Zn2 N314 169.51(19) . 3_665 ?
N315 Zn2 N314 91.28(19) 2_655 3_665 ?
N314 Zn2 N314 93.20(16) . 3_665 ?
N315 Zn2 N314 169.51(19) 3_665 2_655 ?
N315 Zn2 N314 91.28(19) . 2_655 ?
N315 Zn2 N314 77.07(19) 2_655 2_655 ?
N314 Zn2 N314 93.20(16) . 2_655 ?
N314 Zn2 N314 93.21(16) 3_665 2_655 ?
N310 Pd1 N210 89.25(17) 2_655 5_656 ?
N310 Pd1 N313 90.37(17) 2_655 . ?
N210 Pd1 N313 178.46(19) 5_656 . ?
N310 Pd1 N110 178.18(18) 2_655 . ?
N210 Pd1 N110 89.11(17) 5_656 . ?
N313 Pd1 N110 91.26(16) . . ?
N110 C110 C111 121.4(5) . . ?
C110 C111 C112 119.5(5) . . ?
C113 C112 C111 117.1(5) . . ?
C113 C112 C116 122.5(5) . . ?
C111 C112 C116 120.4(5) . . ?
C114 C113 C112 120.4(6) . . ?
N110 C114 C113 122.0(5) . . ?
N111 C115 C116 122.5(5) . . ?
C117 C116 C115 117.7(5) . . ?
C117 C116 C112 122.0(5) . . ?
C115 C116 C112 120.3(5) . . ?
C118 C117 C116 120.0(5) . . ?
C117 C118 C119 119.3(6) . . ?
N111 C119 C118 121.5(5) . . ?
N111 C119 C120 115.0(5) . . ?
C118 C119 C120 123.4(5) . . ?
N112 C120 C119 123.2(6) . . ?
C122 C121 C126 120.0 . . ?
C122 C121 N112 122.8(5) . . ?
C126 C121 N112 117.1(6) . . ?
C121 C122 C123 120.0 . . ?
C124 C123 C122 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 C127 122.7(12) . . ?
C125 C124 C127 117.3(12) . . ?
C126 C125 C124 120.0 . . ?
C125 C126 C121 120.0 . . ?
N210 C210 C211 120.8(5) . . ?
C212 C211 C210 119.6(5) . . ?
C211 C212 C213 118.9(5) . . ?
C211 C212 C216 119.8(5) . . ?
C213 C212 C216 121.3(5) . . ?
C214 C213 C212 119.9(5) . . ?
N210 C214 C213 121.3(5) . . ?
N211 C215 C216 122.5(5) . . ?
C217 C216 C215 118.7(5) . . ?
C217 C216 C212 121.4(5) . . ?
C215 C216 C212 120.0(5) . . ?
C218 C217 C216 118.9(5) . . ?
C219 C218 C217 118.6(6) . . ?
N211 C219 C218 122.8(5) . . ?
N211 C219 C220 115.4(6) . . ?
C218 C219 C220 121.8(6) . . ?
N212 C220 C219 118.6(7) . . ?
C222 C221 C226 120.0 . . ?
C222 C221 N212 122.7(4) . . ?
C226 C221 N212 117.3(4) . . ?
C221 C222 C223 120.0 . . ?
C222 C223 C224 120.0 . . ?
C223 C224 C225 120.0 . . ?
C223 C224 C227 118.7(8) . . ?
C225 C224 C227 121.3(9) . . ?
C226 C225 C224 120.0 . . ?
C225 C226 C221 120.0 . . ?
N310 C310 C311 124.1(5) . . ?
C310 C311 C312 118.6(6) . . ?
C313 C312 C311 118.2(5) . . ?
C313 C312 C316 122.5(5) . . ?
C311 C312 C316 119.3(6) . . ?
C312 C313 C314 120.1(5) . . ?
N310 C314 C313 121.8(5) . . ?
N311 C315 C316 122.7(5) . . ?
C317 C316 C315 119.6(5) . . ?
C317 C316 C312 119.7(6) . . ?
C315 C316 C312 120.7(5) . . ?
C316 C317 C318 118.0(7) . . ?
C319 C318 C317 119.0(6) . . ?
N311 C319 C318 122.2(5) . . ?
N311 C319 C320 115.9(6) . . ?
C318 C319 C320 121.8(6) . . ?
N312 C320 C319 120.7(6) . . ?
C322 C321 C326 119.6(5) . . ?
C322 C321 N312 120.5(6) . . ?
C326 C321 N312 119.9(5) . . ?
C321 C322 C323 118.8(7) . . ?
C324 C323 C322 121.6(6) . . ?
C323 C324 C325 119.0(6) . . ?
C323 C324 C327 121.2(6) . . ?
C325 C324 C327 119.8(7) . . ?
C324 C325 C326 120.0(7) . . ?
C321 C326 C325 120.9(6) . . ?
N313 C410 C411 121.5(5) . . ?
C410 C411 C412 120.7(5) . . ?
C411 C412 C413 116.9(5) . . ?
C411 C412 C415 121.9(5) . . ?
C413 C412 C415 121.2(5) . . ?
C414 C413 C412 120.5(5) . . ?
N313 C414 C413 121.7(5) . . ?
C416 C415 C419 117.5(5) . . ?
C416 C415 C412 122.2(5) . . ?
C419 C415 C412 120.3(5) . . ?
C415 C416 C417 120.1(6) . . ?
C416 C417 C418 117.5(6) . . ?
N314 C418 C417 121.7(5) . . ?
N314 C418 C420 116.2(6) . . ?
C417 C418 C420 122.1(6) . . ?
N314 C419 C415 123.6(5) . . ?
N315 C420 C418 121.3(7) . . ?
C422 C421 C426 120.0 . . ?
C422 C421 N315 121.2(4) . . ?
C426 C421 N315 118.3(4) . . ?
C423 C422 C421 120.0 . . ?
C422 C423 C424 120.0 . . ?
C425 C424 C423 120.0 . . ?
C425 C424 C427 118.8(6) . . ?
C423 C424 C427 121.1(6) . . ?
C424 C425 C426 120.0 . . ?
C425 C426 C421 120.0 . . ?
F1 B1 F3 111.7(9) . . ?
F1 B1 F4 111.9(9) . . ?
F3 B1 F4 109.1(9) . . ?
F1 B1 F2 111.4(8) . . ?
F3 B1 F2 107.8(9) . . ?
F4 B1 F2 104.6(8) . . ?
C114 N110 C110 119.5(5) . . ?
C114 N110 Pd1 121.0(4) . . ?
C110 N110 Pd1 119.4(4) . . ?
C115 N111 C119 118.9(5) . . ?
C115 N111 Zn1 127.8(3) . . ?
C119 N111 Zn1 112.8(3) . . ?
C120 N112 C121 117.8(6) . . ?
C120 N112 Zn1 111.8(4) . . ?
C121 N112 Zn1 126.6(4) . . ?
C214 N210 C210 119.5(5) . . ?
C214 N210 Pd1 121.7(4) . 5_656 ?
C210 N210 Pd1 118.8(4) . 5_656 ?
C215 N211 C219 118.5(5) . . ?
C215 N211 Zn1 127.6(4) . . ?
C219 N211 Zn1 113.7(3) . . ?
C220 N212 C221 116.1(6) . . ?
C220 N212 Zn1 114.2(4) . . ?
C221 N212 Zn1 126.4(4) . . ?
C310 N310 C314 117.2(5) . . ?
C310 N310 Pd1 122.3(4) . 3_665 ?
C314 N310 Pd1 120.5(4) . 3_665 ?
C319 N311 C315 118.5(6) . . ?
C319 N311 Zn1 113.9(4) . . ?
C315 N311 Zn1 127.3(4) . . ?
C320 N312 C321 119.2(5) . . ?
C320 N312 Zn1 112.4(4) . . ?
C321 N312 Zn1 128.4(4) . . ?
C414 N313 C410 118.8(5) . . ?
C414 N313 Pd1 119.9(4) . . ?
C410 N313 Pd1 121.0(3) . . ?
C419 N314 C418 119.5(5) . . ?
C419 N314 Zn2 127.8(4) . . ?
C418 N314 Zn2 112.6(4) . . ?
C420 N315 C421 116.2(6) . . ?
C420 N315 Zn2 112.7(4) . . ?
C421 N315 Zn2 130.9(4) . . ?
F54 B5 F51 110.1(13) . . ?
F54 B5 F52 115.0(14) . . ?
F51 B5 F52 111.3(13) . . ?
F54 B5 F53 110.9(16) . . ?
F51 B5 F53 105.7(14) . . ?
F52 B5 F53 103.2(14) . . ?
F42 B4 F44 108.3(16) . . ?
F42 B4 F43 113.1(14) . . ?
F44 B4 F43 112.2(14) . . ?
F42 B4 F41 108.4(13) . . ?
F44 B4 F41 107.6(13) . . ?
F43 B4 F41 106.9(14) . . ?
F21 B2 F22 109.8(9) . 3_665 ?
F21 B2 F22 109.8(9) . 2_655 ?
F22 B2 F22 109.2(9) 3_665 2_655 ?
F21 B2 F22 109.8(9) . . ?
F22 B2 F22 109.2(9) 3_665 . ?
F22 B2 F22 109.2(9) 2_655 . ?
F32 B3 F33 109.2(15) . . ?
F32 B3 F31 107.5(15) . . ?
F33 B3 F31 112.7(15) . . ?
F32 B3 F34 110.3(19) . . ?
F33 B3 F34 106.3(13) . . ?
F31 B3 F34 111.0(14) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        71.81
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         3.386
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.126
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1036634'
_audit_update_record             
;
2014-11-28 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C456 H408 B28 F112 N72 O0 Pd6 Zn8'
_chemical_formula_weight         10488.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   P432

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'

_cell_length_a                   25.9101(3)
_cell_length_b                   25.9101(3)
_cell_length_c                   25.9101(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     17394.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCK-LIKE
_exptl_crystal_colour            PALE-YELLOW
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5312
_exptl_absorpt_coefficient_mu    2.140
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7259
_exptl_absorpt_correction_T_max  0.7396
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15768
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.81
_diffrn_reflns_theta_max         71.34
_reflns_number_total             5506
_reflns_number_gt                3516
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_number_reflns         5506
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.2642
_refine_ls_wR_factor_gt          0.2291
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_restrained_S_all      0.883
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.6293(6) 1.3707(6) 1.3707(6) 0.097(5) Uani 1 3 d S . .
C1 C 1.2277(3) 0.5814(3) 1.4305(3) 0.0647(17) Uani 1 1 d . . .
H1A H 1.2551 0.5586 1.4260 0.078 Uiso 1 1 calc R . .
C2 C 1.2276(3) 0.6273(3) 1.4054(3) 0.0634(16) Uani 1 1 d . . .
H2A H 1.2548 0.6352 1.3833 0.076 Uiso 1 1 calc R . .
C3 C 1.1882(3) 0.6627(2) 1.4115(3) 0.0619(16) Uani 1 1 d . . .
C4 C 1.1497(3) 0.6499(3) 1.4447(3) 0.0710(18) Uani 1 1 d . . .
H4A H 1.1231 0.6731 1.4510 0.085 Uiso 1 1 calc R . .
C5 C 1.1498(3) 0.6019(2) 1.4695(3) 0.0684(17) Uani 1 1 d . . .
H5A H 1.1227 0.5932 1.4914 0.082 Uiso 1 1 calc R . .
C6 C 1.1905(3) 0.7132(3) 1.3850(3) 0.0659(16) Uani 1 1 d . . .
C7 C 1.2095(2) 0.7174(2) 1.3353(3) 0.0583(14) Uani 1 1 d . . .
H7A H 1.2227 0.6879 1.3197 0.070 Uiso 1 1 calc R . .
C8 C 1.1704(3) 0.7582(3) 1.4074(3) 0.0653(17) Uani 1 1 d . . .
H8A H 1.1569 0.7573 1.4407 0.078 Uiso 1 1 calc R . .
C9 C 1.1708(3) 0.8035(3) 1.3803(3) 0.0712(19) Uani 1 1 d . . .
H9A H 1.1580 0.8336 1.3951 0.085 Uiso 1 1 calc R . .
C10 C 1.1901(3) 0.8042(3) 1.3310(2) 0.0627(15) Uani 1 1 d . . .
C11 C 1.1901(3) 0.8496(3) 1.2992(3) 0.0736(19) Uani 1 1 d . . .
H11A H 1.1784 0.8806 1.3131 0.088 Uiso 1 1 calc R . .
C12 C 1.1682(4) 0.9370(3) 1.2356(5) 0.101(3) Uani 1 1 d . . .
H12A H 1.1344 0.9221 1.2348 0.152 Uiso 1 1 calc R . .
H12B H 1.1699 0.9652 1.2116 0.152 Uiso 1 1 calc R . .
H12C H 1.1754 0.9495 1.2697 0.152 Uiso 1 1 calc R . .
C13 C 1.2079(4) 0.8964(3) 1.2209(4) 0.087(2) Uani 1 1 d . . .
H13A H 1.1999 0.8857 1.1855 0.104 Uiso 1 1 calc R . .
C14 C 1.2627(5) 0.9175(3) 1.2203(4) 0.094(3) Uani 1 1 d . . .
C15 C 1.2884(5) 0.9248(3) 1.2658(5) 0.106(3) Uani 1 1 d . . .
H15A H 1.2729 0.9152 1.2968 0.127 Uiso 1 1 calc R . .
C16 C 1.3402(6) 0.9474(5) 1.2663(7) 0.143(5) Uani 1 1 d . . .
H16A H 1.3605 0.9515 1.2956 0.171 Uiso 1 1 calc R . .
C17 C 1.3555(8) 0.9629(4) 1.2128(12) 0.196(11) Uani 1 1 d . . .
H17A H 1.3859 0.9815 1.2083 0.235 Uiso 1 1 calc R . .
C18 C 1.3276(12) 0.9512(8) 1.1715(7) 0.171(10) Uani 1 1 d . . .
H18A H 1.3418 0.9558 1.1389 0.205 Uiso 1 1 calc R . .
C19 C 1.2822(7) 0.9341(4) 1.1754(6) 0.126(5) Uani 1 1 d . . .
H19A H 1.2616 0.9330 1.1460 0.151 Uiso 1 1 calc R . .
F1 F 0.6605(3) 1.3395(3) 1.3395(3) 0.110(3) Uani 1 3 d S . .
F2 F 0.6092(6) 1.3427(3) 1.4093(3) 0.222(6) Uani 1 1 d . . .
N1 N 1.1879(2) 0.56874(19) 1.4622(2) 0.0618(14) Uani 1 1 d . . .
N2 N 1.2101(2) 0.76094(19) 1.3089(2) 0.0587(12) Uani 1 1 d . . .
N3 N 1.2050(3) 0.8489(2) 1.2539(3) 0.0729(15) Uani 1 1 d . . .
Pd1 Pd 1.18777(4) 0.5000 1.5000 0.0604(3) Uani 1 4 d S . .
Zn1 Zn 1.22796(3) 0.77204(3) 1.22796(3) 0.0604(4) Uani 1 3 d S . .


_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
B1 F2 1.340(12) 7_775 ?
B1 F2 1.340(12) . ?
B1 F2 1.340(12) 10_757 ?
B1 F1 1.40(2) . ?
C1 C2 1.357(9) . ?
C1 N1 1.358(9) . ?
C2 C3 1.380(10) . ?
C3 C4 1.359(11) . ?
C3 C6 1.477(10) . ?
C4 C5 1.401(10) . ?
C5 N1 1.322(9) . ?
C6 C7 1.381(10) . ?
C6 C8 1.405(10) . ?
C7 N2 1.320(8) . ?
C8 C9 1.368(10) . ?
C9 C10 1.371(10) . ?
C10 N2 1.360(8) . ?
C10 C11 1.438(10) . ?
C11 N3 1.235(10) . ?
C12 C13 1.519(13) . ?
C13 N3 1.502(10) . ?
C13 C14 1.522(15) . ?
C14 C19 1.340(15) . ?
C14 C15 1.369(16) . ?
C15 C16 1.463(18) . ?
C16 C17 1.50(3) . ?
C17 C18 1.33(3) . ?
C18 C19 1.26(3) . ?
N1 Pd1 2.032(5) . ?
N2 Zn1 2.168(6) . ?
N3 Zn1 2.184(6) . ?
Pd1 N1 2.032(5) 20_576 ?
Pd1 N1 2.032(5) 17_547 ?
Pd1 N1 2.032(5) 4_568 ?
Zn1 N2 2.168(6) 6_577 ?
Zn1 N2 2.168(6) 12_775 ?
Zn1 N3 2.184(6) 12_775 ?
Zn1 N3 2.184(6) 6_577 ?

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
F2 B1 F2 108.9(11) 7_775 . ?
F2 B1 F2 108.9(11) 7_775 10_757 ?
F2 B1 F2 108.9(11) . 10_757 ?
F2 B1 F1 110.1(11) 7_775 . ?
F2 B1 F1 110.1(11) . . ?
F2 B1 F1 110.1(11) 10_757 . ?
C2 C1 N1 120.0(7) . . ?
C1 C2 C3 122.0(7) . . ?
C4 C3 C2 116.9(6) . . ?
C4 C3 C6 122.7(7) . . ?
C2 C3 C6 120.3(6) . . ?
C3 C4 C5 120.5(7) . . ?
N1 C5 C4 120.8(7) . . ?
C7 C6 C8 116.9(6) . . ?
C7 C6 C3 121.1(6) . . ?
C8 C6 C3 121.8(6) . . ?
N2 C7 C6 123.6(6) . . ?
C9 C8 C6 119.8(7) . . ?
C8 C9 C10 119.5(6) . . ?
N2 C10 C9 121.3(6) . . ?
N2 C10 C11 115.7(6) . . ?
C9 C10 C11 123.0(6) . . ?
N3 C11 C10 122.1(6) . . ?
N3 C13 C12 113.0(7) . . ?
N3 C13 C14 110.3(7) . . ?
C12 C13 C14 112.6(7) . . ?
C19 C14 C15 121.4(13) . . ?
C19 C14 C13 118.5(13) . . ?
C15 C14 C13 119.6(9) . . ?
C14 C15 C16 120.5(12) . . ?
C15 C16 C17 110.1(16) . . ?
C18 C17 C16 122.6(18) . . ?
C19 C18 C17 122(2) . . ?
C18 C19 C14 122.3(19) . . ?
C5 N1 C1 119.8(6) . . ?
C5 N1 Pd1 119.9(5) . . ?
C1 N1 Pd1 120.3(4) . . ?
C7 N2 C10 118.8(6) . . ?
C7 N2 Zn1 128.1(4) . . ?
C10 N2 Zn1 112.3(4) . . ?
C11 N3 C13 122.9(7) . . ?
C11 N3 Zn1 113.1(5) . . ?
C13 N3 Zn1 124.0(5) . . ?
N1 Pd1 N1 179.7(4) 20_576 17_547 ?
N1 Pd1 N1 90.000(3) 20_576 . ?
N1 Pd1 N1 90.000(3) 17_547 . ?
N1 Pd1 N1 90.000(3) 20_576 4_568 ?
N1 Pd1 N1 90.000(3) 17_547 4_568 ?
N1 Pd1 N1 179.7(4) . 4_568 ?
N2 Zn1 N2 96.14(19) 6_577 12_775 ?
N2 Zn1 N2 96.14(18) 6_577 . ?
N2 Zn1 N2 96.14(19) 12_775 . ?
N2 Zn1 N3 169.8(2) 6_577 12_775 ?
N2 Zn1 N3 76.4(2) 12_775 12_775 ?
N2 Zn1 N3 91.6(2) . 12_775 ?
N2 Zn1 N3 91.6(2) 6_577 . ?
N2 Zn1 N3 169.8(2) 12_775 . ?
N2 Zn1 N3 76.4(2) . . ?
N3 Zn1 N3 96.6(2) 12_775 . ?
N2 Zn1 N3 76.4(2) 6_577 6_577 ?
N2 Zn1 N3 91.6(2) 12_775 6_577 ?
N2 Zn1 N3 169.8(2) . 6_577 ?
N3 Zn1 N3 96.6(2) 12_775 6_577 ?
N3 Zn1 N3 96.6(2) . 6_577 ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        71.34
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.082
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2b
_database_code_depnum_ccdc_archive 'CCDC 1036635'
_audit_update_record             
;
2014-11-28 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C456 H408 B28 F112 N72 O0 Pd6 Zn8'
_chemical_formula_weight         10488.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   P432

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'

_cell_length_a                   25.9709(3)
_cell_length_b                   25.9709(3)
_cell_length_c                   25.9709(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     17517.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5312
_exptl_absorpt_coefficient_mu    2.125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4287
_exptl_absorpt_correction_T_max  0.4482
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16722
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.81
_diffrn_reflns_theta_max         73.74
_reflns_number_total             5830
_reflns_number_gt                4406
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1252P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.035(17)
_refine_ls_number_reflns         5830
_refine_ls_number_parameters     221
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.2047
_refine_ls_wR_factor_gt          0.1931
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3683(7) 0.6317(7) 0.6317(7) 0.115(9) Uani 1 3 d S . .
C1 C 0.1472(2) 0.6017(2) 0.5323(2) 0.0445(13) Uani 1 1 d . . .
H1A H 0.1187 0.5925 0.5127 0.053 Uiso 1 1 calc R . .
C2 C 0.1489(2) 0.6494(2) 0.5558(2) 0.0463(14) Uani 1 1 d . . .
H2A H 0.1232 0.6734 0.5489 0.056 Uiso 1 1 calc R . .
C3 C 0.1881(2) 0.66186(18) 0.58918(19) 0.0369(11) Uani 1 1 d . . .
C4 C 0.2272(2) 0.6267(2) 0.5948(2) 0.0409(12) Uani 1 1 d . . .
H4A H 0.2542 0.6343 0.6170 0.049 Uiso 1 1 calc R . .
C5 C 0.2277(2) 0.58052(17) 0.56858(19) 0.0388(13) Uani 1 1 d . . .
H5A H 0.2555 0.5583 0.5722 0.047 Uiso 1 1 calc R . .
C6 C 0.1909(2) 0.71229(18) 0.61509(18) 0.0355(11) Uani 1 1 d . . .
C7 C 0.1698(2) 0.7564(2) 0.5935(2) 0.0478(14) Uani 1 1 d . . .
H7A H 0.1555 0.7549 0.5607 0.057 Uiso 1 1 calc R . .
C8 C 0.1697(2) 0.80244(19) 0.6198(2) 0.0425(12) Uani 1 1 d . . .
H8A H 0.1564 0.8322 0.6049 0.051 Uiso 1 1 calc R . .
C9 C 0.1902(2) 0.8030(2) 0.66966(18) 0.0387(11) Uani 1 1 d . . .
C10 C 0.20889(17) 0.71641(18) 0.66539(17) 0.0297(10) Uani 1 1 d . . .
H10A H 0.2204 0.6866 0.6816 0.036 Uiso 1 1 calc R . .
C11 C 0.1893(2) 0.85002(19) 0.7009(2) 0.0427(12) Uani 1 1 d . . .
H11A H 0.1769 0.8807 0.6873 0.051 Uiso 1 1 calc R . .
C12 C 0.2072(2) 0.89600(19) 0.7785(2) 0.0514(15) Uani 1 1 d . . .
H12A H 0.1998 0.8855 0.8140 0.062 Uiso 1 1 calc R . .
C13 C 0.1662(3) 0.9360(2) 0.7638(3) 0.0649(19) Uani 1 1 d . . .
H13A H 0.1327 0.9204 0.7650 0.097 Uiso 1 1 calc R . .
H13B H 0.1727 0.9484 0.7296 0.097 Uiso 1 1 calc R . .
H13C H 0.1674 0.9643 0.7876 0.097 Uiso 1 1 calc R . .
C14 C 0.2617(3) 0.9166(2) 0.7781(3) 0.0699(17) Uani 1 1 d U . .
C15 C 0.2876(4) 0.9246(3) 0.7343(4) 0.083(2) Uani 1 1 d U . .
H15A H 0.2725 0.9150 0.7033 0.100 Uiso 1 1 calc R . .
C16 C 0.3395(4) 0.9482(3) 0.7334(4) 0.098(2) Uani 1 1 d U . .
H16A H 0.3577 0.9536 0.7030 0.118 Uiso 1 1 calc R . .
C17 C 0.3587(4) 0.9617(3) 0.7805(5) 0.101(2) Uani 1 1 d U . .
H17A H 0.3910 0.9772 0.7820 0.121 Uiso 1 1 calc R . .
C18 C 0.3323(4) 0.9531(3) 0.8260(4) 0.096(2) Uani 1 1 d U . .
H18A H 0.3478 0.9599 0.8576 0.116 Uiso 1 1 calc R . .
C19 C 0.2827(4) 0.9344(3) 0.8236(4) 0.0834(19) Uani 1 1 d U . .
H19A H 0.2628 0.9337 0.8534 0.100 Uiso 1 1 calc R . .
F1 F 0.3397(2) 0.6603(2) 0.6603(2) 0.100(3) Uani 1 3 d S . .
F2 F 0.3919(6) 0.6566(4) 0.5906(3) 0.264(6) Uani 1 1 d . . .
N1 N 0.18800(16) 0.56746(15) 0.53783(15) 0.0332(9) Uani 1 1 d . . .
N2 N 0.21078(16) 0.76064(14) 0.69199(16) 0.0346(9) Uani 1 1 d . . .
N3 N 0.20553(17) 0.84818(15) 0.74633(16) 0.0387(10) Uani 1 1 d . . .
Pd1 Pd 0.18757(3) 0.5000 0.5000 0.0353(2) Uani 1 4 d S . .
Zn2 Zn 0.228176(19) 0.771824(19) 0.771824(19) 0.0344(3) Uani 1 3 d S . .


_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
B1 F1 1.28(3) . ?
B1 F2 1.391(15) 7_665 ?
B1 F2 1.391(15) 10_656 ?
B1 F2 1.391(15) . ?
C1 C2 1.380(7) . ?
C1 N1 1.391(7) . ?
C2 C3 1.378(7) . ?
C3 C4 1.372(7) . ?
C3 C6 1.474(7) . ?
C4 C5 1.379(6) . ?
C5 N1 1.347(6) . ?
C6 C7 1.388(7) . ?
C6 C10 1.392(6) . ?
C7 C8 1.376(7) . ?
C8 C9 1.401(7) . ?
C9 N2 1.355(6) . ?
C9 C11 1.466(7) . ?
C10 N2 1.341(6) . ?
C11 N3 1.254(7) . ?
C12 N3 1.498(6) . ?
C12 C14 1.514(10) . ?
C12 C13 1.537(8) . ?
C14 C19 1.381(10) . ?
C14 C15 1.339(11) . ?
C15 C16 1.481(13) . ?
C16 C17 1.366(14) . ?
C17 C18 1.386(14) . ?
C18 C19 1.380(13) . ?
N1 Pd1 2.009(4) . ?
N2 Zn2 2.142(4) . ?
N3 Zn2 2.172(4) . ?
Pd1 N1 2.009(4) 4_566 ?
Pd1 N1 2.009(4) 20_565 ?
Pd1 N1 2.009(4) 17_556 ?
Zn2 N2 2.142(4) 7_665 ?
Zn2 N2 2.142(4) 10_656 ?
Zn2 N3 2.172(4) 7_665 ?
Zn2 N3 2.172(4) 10_656 ?

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
F1 B1 F2 115.5(13) . 7_665 ?
F1 B1 F2 115.5(13) . 10_656 ?
F2 B1 F2 102.9(15) 7_665 10_656 ?
F1 B1 F2 115.5(13) . . ?
F2 B1 F2 102.9(16) 7_665 . ?
F2 B1 F2 102.9(15) 10_656 . ?
C2 C1 N1 120.3(5) . . ?
C3 C2 C1 120.8(5) . . ?
C4 C3 C2 117.2(5) . . ?
C4 C3 C6 120.5(5) . . ?
C2 C3 C6 122.1(5) . . ?
C3 C4 C5 122.2(5) . . ?
N1 C5 C4 120.3(5) . . ?
C7 C6 C10 116.6(5) . . ?
C7 C6 C3 122.0(5) . . ?
C10 C6 C3 120.9(4) . . ?
C8 C7 C6 121.2(5) . . ?
C7 C8 C9 117.8(5) . . ?
N2 C9 C8 122.5(4) . . ?
N2 C9 C11 116.5(4) . . ?
C8 C9 C11 121.0(4) . . ?
N2 C10 C6 124.2(4) . . ?
N3 C11 C9 118.9(4) . . ?
N3 C12 C14 108.5(5) . . ?
N3 C12 C13 113.7(5) . . ?
C14 C12 C13 114.1(5) . . ?
C19 C14 C15 118.6(9) . . ?
C19 C14 C12 118.7(8) . . ?
C15 C14 C12 122.0(7) . . ?
C14 C15 C16 122.3(9) . . ?
C17 C16 C15 115.2(11) . . ?
C16 C17 C18 122.9(11) . . ?
C19 C18 C17 118.7(10) . . ?
C14 C19 C18 121.6(10) . . ?
C5 N1 C1 118.8(4) . . ?
C5 N1 Pd1 120.9(3) . . ?
C1 N1 Pd1 120.2(3) . . ?
C10 N2 C9 117.5(4) . . ?
C10 N2 Zn2 128.5(3) . . ?
C9 N2 Zn2 112.8(3) . . ?
C11 N3 C12 120.2(4) . . ?
C11 N3 Zn2 114.4(3) . . ?
C12 N3 Zn2 125.4(3) . . ?
N1 Pd1 N1 179.4(2) 4_566 . ?
N1 Pd1 N1 89.998(2) 4_566 20_565 ?
N1 Pd1 N1 89.998(2) . 20_565 ?
N1 Pd1 N1 89.998(2) 4_566 17_556 ?
N1 Pd1 N1 89.998(2) . 17_556 ?
N1 Pd1 N1 179.4(2) 20_565 17_556 ?
N2 Zn2 N2 95.82(13) 7_665 . ?
N2 Zn2 N2 95.82(13) 7_665 10_656 ?
N2 Zn2 N2 95.82(13) . 10_656 ?
N2 Zn2 N3 76.80(15) 7_665 7_665 ?
N2 Zn2 N3 170.05(17) . 7_665 ?
N2 Zn2 N3 91.62(16) 10_656 7_665 ?
N2 Zn2 N3 91.62(16) 7_665 . ?
N2 Zn2 N3 76.80(15) . . ?
N2 Zn2 N3 170.05(17) 10_656 . ?
N3 Zn2 N3 96.53(14) 7_665 . ?
N2 Zn2 N3 170.05(17) 7_665 10_656 ?
N2 Zn2 N3 91.62(16) . 10_656 ?
N2 Zn2 N3 76.80(15) 10_656 10_656 ?
N3 Zn2 N3 96.53(14) 7_665 10_656 ?
N3 Zn2 N3 96.53(14) . 10_656 ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        73.74
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.480
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.100
#=======================================================end
