#------------------------------------------------------------------------------
#$Date: 2018-08-14 12:24:54 +0300 (Tue, 14 Aug 2018) $
#$Revision: 209669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/65/7116593.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7116593
loop_
_publ_author_name
'Yang, Yang'
'Jia, Jian-Hua'
'Pei, Xiao-Li'
'Zheng, Hao'
'Nan, Zi-Ang'
'Wang, Quan-Ming'
_publ_section_title
;
 Diastereoselective synthesis of O symmetric heterometallic cubic cages
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   18
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              3804
_journal_page_last               3807
_journal_paper_doi               10.1039/c5cc00087d
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C432 H360 B28 F112 N72 O0 Pd6 Zn8'
_chemical_formula_weight         10151.96
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-28 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   31.0248(10)
_cell_length_b                   31.0248(10)
_cell_length_c                   42.9572(17)
_cell_measurement_temperature    100.00(10)
_cell_volume                     35808(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            84155
_diffrn_reflns_theta_full        71.81
_diffrn_reflns_theta_max         71.81
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    2.066
_exptl_absorpt_correction_T_max  0.8860
_exptl_absorpt_correction_T_min  0.8200
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             10240
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.386
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         22914
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2846
_refine_ls_wR_factor_ref         0.3192
_reflns_number_gt                15153
_reflns_number_total             22914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00087d2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               7116593
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'
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
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
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'
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
