#------------------------------------------------------------------------------
#$Date: 2023-12-12 11:56:26 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/49/4304938.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_4304938
loop_
_publ_author_name
'Sander J. Wezenberg'
'Eduardo C. Escudero-Adán'
'Jordi Benet-Buchholz'
'Arjan W. Kleij'
_publ_contact_author
;
    Dr. Benet-Buchholz, Jordi
    The Institute of Chemical Research of Catalonia (ICIQ)    
    X-ray Diffraction Unit
    Avgda. Paīsos Catalans 16
    E-43007 Tarragona, Spain
;
_publ_contact_author_email       jbenet@iciq.es
_publ_contact_author_fax         '+34 977 920 224'
_publ_contact_author_phone       '+34 977 920 204'
_publ_section_title
;
Versatile Approach toward the Self-Assembly of Heteromultimetallic Salen
Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2925
_journal_page_last               2927
_journal_paper_doi               10.1021/ic800033v
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C74 H100 N5 O6 Pd Zn'
_chemical_formula_weight         1327.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.900(5)
_cell_angle_beta                 108.751(5)
_cell_angle_gamma                106.396(5)
_cell_formula_units_Z            2
_cell_length_a                   12.9057(13)
_cell_length_b                   16.7031(19)
_cell_length_c                   18.8108(19)
_cell_measurement_reflns_used    3147
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      2.86
_cell_volume                     3546.6(7)
_computing_cell_refinement       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_collection       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_reduction        'SAINT+ Version 7.06A Bruker-Nonius, 2004'
_computing_molecular_graphics    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_publication_material  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3223
_diffrn_reflns_av_sigmaI/netI    0.2660
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36827
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.49
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           90
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.678809
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2.1 2003 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1406
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         12063
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0813P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2262
_reflns_number_gt                5551
_reflns_number_total             12063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800033v-file002.cif
_cod_data_source_block           sw098p-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

data name '_diffrn_measurement_specimen_suppport' was replaced with
'_diffrn_measurement_specimen_support' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        3546.6(6)
_cod_database_code               4304938
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1A C 0.5357(7) 0.6520(6) 0.8108(4) 0.0252(18) Uani 1 1 d . . .
C2A C 0.5285(7) 0.6735(6) 0.8873(4) 0.0271(18) Uani 1 1 d U . .
C3A C 0.4285(7) 0.6341(7) 0.8948(5) 0.041(2) Uani 1 1 d . . .
H3A H 0.4273 0.6482 0.9454 0.050 Uiso 1 1 calc R . .
C4A C 0.3237(7) 0.5734(6) 0.8351(4) 0.035(2) Uani 1 1 d . . .
C5A C 0.3310(7) 0.5508(6) 0.7630(4) 0.034(2) Uani 1 1 d . . .
H5A H 0.2656 0.5079 0.7211 0.041 Uiso 1 1 calc R . .
C6A C 0.4333(6) 0.5902(6) 0.7508(4) 0.0256(18) Uani 1 1 d . . .
C7A C 0.4288(7) 0.5532(6) 0.6729(4) 0.0271(19) Uani 1 1 d . . .
H7A H 0.3582 0.5087 0.6372 0.033 Uiso 1 1 calc R . .
C8A C 0.6342(8) 0.7388(8) 0.9558(4) 0.051(3) Uani 1 1 d . . .
C9A C 0.6722(9) 0.8256(8) 0.9373(6) 0.061(3) Uani 1 1 d . . .
H9A1 H 0.6928 0.8177 0.8916 0.092 Uiso 1 1 calc R . .
H9A2 H 0.7404 0.8670 0.9821 0.092 Uiso 1 1 calc R . .
H9A3 H 0.6079 0.8480 0.9265 0.092 Uiso 1 1 calc R . .
C10A C 0.7378(8) 0.7087(8) 0.9745(5) 0.060(3) Uani 1 1 d . . .
H10A H 0.7543 0.6957 0.9275 0.090 Uiso 1 1 calc R . .
H10B H 0.7197 0.6565 0.9925 0.090 Uiso 1 1 calc R . .
H10C H 0.8065 0.7546 1.0154 0.090 Uiso 1 1 calc R . .
C11A C 0.6108(9) 0.7554(9) 1.0307(5) 0.067(4) Uani 1 1 d . . .
H11A H 0.6806 0.7995 1.0722 0.100 Uiso 1 1 calc R . .
H11B H 0.5921 0.7015 1.0463 0.100 Uiso 1 1 calc R . .
H11C H 0.5447 0.7758 1.0212 0.100 Uiso 1 1 calc R . .
C12A C 0.2161(8) 0.5342(7) 0.8511(5) 0.051(3) Uani 1 1 d . . .
C13A C 0.2404(10) 0.4814(8) 0.9078(6) 0.072(4) Uani 1 1 d . . .
H13A H 0.2754 0.4414 0.8901 0.108 Uiso 1 1 calc R . .
H13B H 0.1670 0.4482 0.9112 0.108 Uiso 1 1 calc R . .
H13C H 0.2947 0.5200 0.9594 0.108 Uiso 1 1 calc R . .
C14A C 0.1836(9) 0.6105(9) 0.8867(6) 0.075(4) Uani 1 1 d . . .
H14A H 0.2426 0.6415 0.9392 0.112 Uiso 1 1 calc R . .
H14B H 0.1067 0.5870 0.8893 0.112 Uiso 1 1 calc R . .
H14C H 0.1813 0.6505 0.8537 0.112 Uiso 1 1 calc R . .
C15A C 0.1104(8) 0.4774(7) 0.7771(5) 0.054(3) Uani 1 1 d . . .
H15A H 0.0911 0.5127 0.7413 0.080 Uiso 1 1 calc R . .
H15B H 0.0433 0.4526 0.7907 0.080 Uiso 1 1 calc R . .
H15C H 0.1289 0.4306 0.7518 0.080 Uiso 1 1 calc R . .
C16A C 0.5023(6) 0.5346(5) 0.5728(4) 0.0223(17) Uani 1 1 d U . .
C17A C 0.3978(6) 0.4741(5) 0.5156(4) 0.0223(17) Uani 1 1 d . . .
H17A H 0.3287 0.4568 0.5261 0.027 Uiso 1 1 calc R . .
C18A C 0.6028(6) 0.5608(5) 0.5578(4) 0.0233(18) Uani 1 1 d . . .
C19A C 0.8090(6) 0.6400(5) 0.6203(4) 0.0261(18) Uani 1 1 d . . .
H19A H 0.8157 0.6060 0.5777 0.031 Uiso 1 1 calc R . .
C20A C 0.9156(6) 0.7017(5) 0.6790(4) 0.0256(18) Uani 1 1 d . . .
C21A C 1.0178(7) 0.7065(6) 0.6656(5) 0.033(2) Uani 1 1 d . . .
H21A H 1.0122 0.6680 0.6205 0.039 Uiso 1 1 calc R . .
C22A C 1.1259(7) 0.7653(7) 0.7156(5) 0.037(2) Uani 1 1 d . . .
C23A C 1.1301(7) 0.8183(6) 0.7832(5) 0.039(2) Uani 1 1 d . . .
H23A H 1.2041 0.8591 0.8185 0.047 Uiso 1 1 calc R . .
C24A C 1.0354(7) 0.8150(6) 0.8016(4) 0.036(2) Uani 1 1 d . . .
C25A C 0.9222(7) 0.7578(6) 0.7483(4) 0.0286(19) Uani 1 1 d . . .
C26A C 1.2388(7) 0.7784(7) 0.7005(5) 0.048(3) Uani 1 1 d . . .
C27A C 1.2240(8) 0.7006(10) 0.6361(5) 0.075(4) Uani 1 1 d . . .
H27A H 1.2980 0.7097 0.6288 0.112 Uiso 1 1 calc R . .
H27B H 1.1625 0.6960 0.5870 0.112 Uiso 1 1 calc R . .
H27C H 1.2023 0.6470 0.6517 0.112 Uiso 1 1 calc R . .
C28A C 1.2727(9) 0.8691(9) 0.6804(7) 0.073(4) Uani 1 1 d . . .
H28A H 1.2641 0.9127 0.7172 0.110 Uiso 1 1 calc R . .
H28B H 1.2209 0.8631 0.6272 0.110 Uiso 1 1 calc R . .
H28C H 1.3541 0.8873 0.6846 0.110 Uiso 1 1 calc R . .
C29A C 1.3407(7) 0.7836(7) 0.7726(5) 0.050(3) Uani 1 1 d . . .
H29A H 1.3568 0.8333 0.8149 0.075 Uiso 1 1 calc R . .
H29B H 1.4104 0.7904 0.7602 0.075 Uiso 1 1 calc R . .
H29C H 1.3204 0.7302 0.7889 0.075 Uiso 1 1 calc R . .
C30A C 1.0477(7) 0.8748(7) 0.8794(5) 0.049(3) Uani 1 1 d . . .
C31A C 1.1779(8) 0.9298(8) 0.9296(5) 0.071(4) Uani 1 1 d . . .
H31A H 1.2078 0.9713 0.9030 0.107 Uiso 1 1 calc R . .
H31B H 1.2235 0.8916 0.9373 0.107 Uiso 1 1 calc R . .
H31C H 1.1847 0.9613 0.9804 0.107 Uiso 1 1 calc R . .
C32A C 1.0007(8) 0.8176(7) 0.9258(5) 0.053(3) Uani 1 1 d . . .
H32A H 1.0087 0.8541 0.9748 0.080 Uiso 1 1 calc R . .
H32B H 1.0452 0.7792 0.9372 0.080 Uiso 1 1 calc R . .
H32C H 0.9180 0.7828 0.8953 0.080 Uiso 1 1 calc R . .
C33A C 0.9845(9) 0.9378(8) 0.8631(5) 0.063(3) Uani 1 1 d . . .
H33A H 0.9003 0.9057 0.8358 0.094 Uiso 1 1 calc R . .
H33B H 1.0132 0.9712 0.8304 0.094 Uiso 1 1 calc R . .
H33C H 0.9991 0.9774 0.9124 0.094 Uiso 1 1 calc R . .
C1B C 0.2550(7) 0.7653(6) 0.3118(5) 0.033(2) Uani 1 1 d . . .
C2B C 0.1808(7) 0.7340(7) 0.2300(5) 0.036(2) Uani 1 1 d . . .
C3B C 0.1728(7) 0.6555(7) 0.1869(5) 0.037(2) Uani 1 1 d . . .
H3B H 0.1231 0.6360 0.1332 0.045 Uiso 1 1 calc R . .
C4B C 0.2336(7) 0.6034(6) 0.2180(4) 0.033(2) Uani 1 1 d . . .
C5B C 0.3059(7) 0.6348(7) 0.2951(4) 0.037(2) Uani 1 1 d . . .
H5B H 0.3491 0.6012 0.3177 0.044 Uiso 1 1 calc R . .
C6B C 0.3199(7) 0.7134(6) 0.3426(4) 0.034(2) Uani 1 1 d . . .
C7B C 0.3957(7) 0.7345(6) 0.4222(4) 0.032(2) Uani 1 1 d . . .
H7B H 0.4336 0.6948 0.4363 0.039 Uiso 1 1 calc R . .
C8B C 0.1108(7) 0.7884(6) 0.1929(5) 0.036(2) Uani 1 1 d . . .
C9B C 0.1862(8) 0.8802(6) 0.2042(5) 0.047(3) Uani 1 1 d . . .
H9B1 H 0.2144 0.9128 0.2589 0.071 Uiso 1 1 calc R . .
H9B2 H 0.1401 0.9076 0.1707 0.071 Uiso 1 1 calc R . .
H9B3 H 0.2531 0.8800 0.1903 0.071 Uiso 1 1 calc R . .
C10B C 0.0168(8) 0.7893(8) 0.2273(6) 0.054(3) Uani 1 1 d . . .
H10D H 0.0551 0.8239 0.2818 0.081 Uiso 1 1 calc R . .
H10E H -0.0277 0.7298 0.2244 0.081 Uiso 1 1 calc R . .
H10F H -0.0364 0.8148 0.1974 0.081 Uiso 1 1 calc R . .
C11B C 0.0449(8) 0.7455(7) 0.1037(5) 0.047(3) Uani 1 1 d . . .
H11D H 0.0032 0.7815 0.0800 0.071 Uiso 1 1 calc R . .
H11E H -0.0114 0.6878 0.0947 0.071 Uiso 1 1 calc R . .
H11F H 0.1013 0.7403 0.0804 0.071 Uiso 1 1 calc R . .
C12B C 0.2182(7) 0.5150(7) 0.1683(4) 0.038(2) Uani 1 1 d . . .
C13B C 0.1342(8) 0.4935(8) 0.0843(5) 0.052(3) Uani 1 1 d . . .
H13D H 0.0582 0.4947 0.0831 0.077 Uiso 1 1 calc R . .
H13E H 0.1244 0.4356 0.0562 0.077 Uiso 1 1 calc R . .
H13F H 0.1658 0.5363 0.0593 0.077 Uiso 1 1 calc R . .
C14B C 0.3354(8) 0.5131(9) 0.1676(6) 0.067(4) Uani 1 1 d . . .
H14D H 0.3655 0.5562 0.1424 0.100 Uiso 1 1 calc R . .
H14E H 0.3247 0.4553 0.1388 0.100 Uiso 1 1 calc R . .
H14F H 0.3913 0.5266 0.2213 0.100 Uiso 1 1 calc R . .
C15B C 0.1695(9) 0.4433(8) 0.2030(5) 0.061(3) Uani 1 1 d . . .
H15D H 0.2227 0.4548 0.2571 0.091 Uiso 1 1 calc R . .
H15E H 0.1622 0.3873 0.1725 0.091 Uiso 1 1 calc R . .
H15F H 0.0923 0.4417 0.2015 0.091 Uiso 1 1 calc R . .
C16B C 0.4914(6) 0.8159(6) 0.5566(4) 0.029(2) Uani 1 1 d . . .
C17B C 0.5393(7) 0.7589(6) 0.5871(4) 0.0291(19) Uani 1 1 d . . .
H17B H 0.5270 0.7063 0.5524 0.035 Uiso 1 1 calc R . .
C18B C 0.6200(7) 0.8504(6) 0.7114(4) 0.0289(19) Uani 1 1 d . . .
H18B H 0.6671 0.8624 0.7651 0.035 Uiso 1 1 calc R . .
C19B C 0.5752(7) 0.9090(6) 0.6877(5) 0.034(2) Uani 1 1 d . . .
H19B H 0.5878 0.9601 0.7246 0.041 Uiso 1 1 calc R . .
C20B C 0.5099(7) 0.8952(6) 0.6088(4) 0.032(2) Uani 1 1 d . . .
C21B C 0.4532(7) 1.0210(6) 0.6150(5) 0.034(2) Uani 1 1 d . . .
H21B H 0.5136 1.0461 0.6655 0.041 Uiso 1 1 calc R . .
C22B C 0.3804(7) 1.0652(7) 0.5898(5) 0.041(2) Uani 1 1 d . . .
C23B C 0.3959(8) 1.1391(7) 0.6484(5) 0.044(2) Uani 1 1 d . . .
H23B H 0.4593 1.1565 0.6975 0.053 Uiso 1 1 calc R . .
C24B C 0.3234(8) 1.1843(6) 0.6359(5) 0.044(2) Uani 1 1 d . . .
C25B C 0.2353(8) 1.1609(7) 0.5613(5) 0.046(2) Uani 1 1 d . . .
H25B H 0.1853 1.1936 0.5517 0.055 Uiso 1 1 calc R . .
C26B C 0.2170(7) 1.0925(6) 0.5004(5) 0.037(2) Uani 1 1 d . . .
C27B C 0.2955(7) 1.0448(7) 0.5130(5) 0.042(2) Uani 1 1 d . . .
C28B C 0.3352(8) 1.2629(7) 0.6996(6) 0.048(2) Uani 1 1 d . . .
C29B C 0.4330(9) 1.2754(7) 0.7753(6) 0.059(3) Uani 1 1 d . . .
H29D H 0.5038 1.2773 0.7657 0.089 Uiso 1 1 calc R . .
H29E H 0.4104 1.2271 0.7975 0.089 Uiso 1 1 calc R . .
H29F H 0.4483 1.3300 0.8119 0.089 Uiso 1 1 calc R . .
C30B C 0.2208(9) 1.2393(8) 0.7146(7) 0.066(3) Uani 1 1 d . . .
H30A H 0.2262 1.2867 0.7551 0.099 Uiso 1 1 calc R . .
H30B H 0.2091 1.1862 0.7319 0.099 Uiso 1 1 calc R . .
H30C H 0.1546 1.2300 0.6664 0.099 Uiso 1 1 calc R . .
C31B C 0.3534(9) 1.3417(8) 0.6722(6) 0.063(3) Uani 1 1 d . . .
H31D H 0.3618 1.3904 0.7127 0.094 Uiso 1 1 calc R . .
H31E H 0.2861 1.3325 0.6247 0.094 Uiso 1 1 calc R . .
H31F H 0.4246 1.3546 0.6610 0.094 Uiso 1 1 calc R . .
C32B C 0.1147(8) 1.0663(7) 0.4199(5) 0.040(2) Uani 1 1 d . . .
C33B C 0.1637(8) 1.0830(8) 0.3578(6) 0.053(3) Uani 1 1 d . . .
H33D H 0.2072 1.0445 0.3520 0.079 Uiso 1 1 calc R . .
H33E H 0.2163 1.1434 0.3734 0.079 Uiso 1 1 calc R . .
H33F H 0.0992 1.0716 0.3080 0.079 Uiso 1 1 calc R . .
C34B C 0.0351(8) 0.9726(7) 0.3993(6) 0.047(2) Uani 1 1 d . . .
H34A H -0.0018 0.9655 0.4371 0.070 Uiso 1 1 calc R . .
H34B H 0.0813 0.9349 0.4006 0.070 Uiso 1 1 calc R . .
H34C H -0.0254 0.9570 0.3469 0.070 Uiso 1 1 calc R . .
C35B C 0.0369(8) 1.1209(7) 0.4205(6) 0.051(3) Uani 1 1 d . . .
H35A H -0.0301 1.1003 0.3704 0.076 Uiso 1 1 calc R . .
H35B H 0.0824 1.1818 0.4287 0.076 Uiso 1 1 calc R . .
H35C H 0.0087 1.1153 0.4627 0.076 Uiso 1 1 calc R . .
C1S C 0.9937(12) 0.3844(8) 0.5685(6) 0.061(3) Uani 1 1 d . . .
C2S C 0.9207(14) 0.4409(10) 0.5707(8) 0.102(5) Uani 1 1 d . . .
H2S1 H 0.9624 0.4987 0.5682 0.154 Uiso 1 1 calc R . .
H2S2 H 0.9070 0.4457 0.6193 0.154 Uiso 1 1 calc R . .
H2S3 H 0.8455 0.4148 0.5261 0.154 Uiso 1 1 calc R . .
C3S C 0.9459(11) 0.2985(8) 0.5805(7) 0.073(4) Uani 1 1 d . . .
H3S1 H 0.9842 0.2605 0.5640 0.110 Uiso 1 1 calc R . .
H3S2 H 0.8614 0.2732 0.5496 0.110 Uiso 1 1 calc R . .
H3S3 H 0.9602 0.3049 0.6358 0.110 Uiso 1 1 calc R . .
C4S C 0.5586(10) 0.1022(10) 0.8739(8) 0.086(5) Uani 1 1 d . . .
C5S C 0.5074(11) 0.0481(10) 0.9233(7) 0.083(4) Uani 1 1 d . . .
H5S1 H 0.4230 0.0360 0.9054 0.124 Uiso 1 1 calc R . .
H5S2 H 0.5454 0.0809 0.9784 0.124 Uiso 1 1 calc R . .
H5S3 H 0.5217 -0.0067 0.9171 0.124 Uiso 1 1 calc R . .
C6S C 0.6433(11) 0.1934(10) 0.9123(8) 0.099(5) Uani 1 1 d . . .
H6S1 H 0.7118 0.1935 0.9546 0.148 Uiso 1 1 calc R . .
H6S2 H 0.6054 0.2285 0.9336 0.148 Uiso 1 1 calc R . .
H6S3 H 0.6682 0.2177 0.8738 0.148 Uiso 1 1 calc R . .
N1 N 0.5132(5) 0.5766(4) 0.6496(3) 0.0243(15) Uani 1 1 d . . .
N2 N 0.7050(5) 0.6255(4) 0.6190(3) 0.0206(14) Uani 1 1 d . . .
N1B N 0.4193(5) 0.8018(5) 0.4780(4) 0.0300(16) Uani 1 1 d . . .
N2B N 0.4466(6) 0.9455(5) 0.5746(4) 0.0400(19) Uani 1 1 d . . .
N3B N 0.6011(6) 0.7731(4) 0.6616(4) 0.0273(15) Uani 1 1 d . . .
O1 O 0.6301(5) 0.6901(4) 0.8030(3) 0.0340(15) Uani 1 1 d . . .
O2 O 0.8307(4) 0.7560(4) 0.7634(3) 0.0296(13) Uani 1 1 d . . .
O1B O 0.2591(5) 0.8374(5) 0.3514(3) 0.0439(17) Uani 1 1 d . . .
O2B O 0.2811(5) 0.9836(4) 0.4547(3) 0.0411(16) Uani 1 1 d . . .
O1S O 1.0817(8) 0.4118(6) 0.5590(4) 0.084(3) Uani 1 1 d . . .
O2S O 0.5311(7) 0.0664(7) 0.8057(4) 0.084(3) Uani 1 1 d . . .
Pd1 Pd 0.35188(6) 0.89260(5) 0.46414(4) 0.0330(2) Uani 1 1 d . . .
Zn1 Zn 0.66597(7) 0.68342(6) 0.70824(4) 0.0250(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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'
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
O1 C1A C6A 125.4(6) . . ?
O1 C1A C2A 119.0(7) . . ?
C6A C1A C2A 115.6(7) . . ?
C3A C2A C1A 118.7(7) . . ?
C3A C2A C8A 121.6(7) . . ?
C1A C2A C8A 119.7(7) . . ?
C2A C3A C4A 126.8(8) . . ?
C5A C4A C3A 114.8(8) . . ?
C5A C4A C12A 123.6(8) . . ?
C3A C4A C12A 121.5(7) . . ?
C4A C5A C6A 121.3(8) . . ?
C5A C6A C1A 122.7(7) . . ?
C5A C6A C7A 113.8(7) . . ?
C1A C6A C7A 123.0(7) . . ?
N1 C7A C6A 124.9(7) . . ?
C10A C8A C2A 111.5(9) . . ?
C10A C8A C9A 107.2(9) . . ?
C2A C8A C9A 110.5(7) . . ?
C10A C8A C11A 106.9(7) . . ?
C2A C8A C11A 112.9(8) . . ?
C9A C8A C11A 107.6(10) . . ?
C13A C12A C4A 110.0(9) . . ?
C13A C12A C15A 109.3(10) . . ?
C4A C12A C15A 112.6(7) . . ?
C13A C12A C14A 109.9(9) . . ?
C4A C12A C14A 107.8(9) . . ?
C15A C12A C14A 107.2(8) . . ?
C18A C16A C17A 121.0(7) . . ?
C18A C16A N1 115.1(6) . . ?
C17A C16A N1 123.8(7) . . ?
C16A C17A C18A 118.7(7) . 2_666 ?
C16A C18A C17A 120.3(7) . 2_666 ?
C16A C18A N2 117.2(6) . . ?
C17A C18A N2 122.4(7) 2_666 . ?
N2 C19A C20A 127.0(7) . . ?
C21A C20A C19A 115.8(7) . . ?
C21A C20A C25A 120.1(7) . . ?
C19A C20A C25A 124.1(7) . . ?
C22A C21A C20A 122.0(8) . . ?
C21A C22A C23A 116.7(8) . . ?
C21A C22A C26A 124.2(8) . . ?
C23A C22A C26A 119.1(8) . . ?
C24A C23A C22A 124.5(8) . . ?
C23A C24A C25A 119.4(8) . . ?
C23A C24A C30A 121.6(7) . . ?
C25A C24A C30A 119.0(7) . . ?
O2 C25A C24A 120.3(7) . . ?
O2 C25A C20A 122.5(7) . . ?
C24A C25A C20A 117.2(7) . . ?
C29A C26A C22A 112.0(8) . . ?
C29A C26A C27A 105.5(8) . . ?
C22A C26A C27A 111.2(8) . . ?
C29A C26A C28A 107.3(8) . . ?
C22A C26A C28A 107.2(8) . . ?
C27A C26A C28A 113.7(9) . . ?
C33A C30A C32A 111.4(8) . . ?
C33A C30A C31A 106.8(10) . . ?
C32A C30A C31A 108.1(8) . . ?
C33A C30A C24A 111.3(7) . . ?
C32A C30A C24A 108.6(9) . . ?
C31A C30A C24A 110.6(7) . . ?
O1B C1B C6B 125.0(7) . . ?
O1B C1B C2B 118.5(7) . . ?
C6B C1B C2B 116.5(8) . . ?
C3B C2B C1B 119.4(7) . . ?
C3B C2B C8B 121.7(7) . . ?
C1B C2B C8B 119.0(8) . . ?
C2B C3B C4B 123.9(7) . . ?
C5B C4B C3B 116.1(9) . . ?
C5B C4B C12B 122.0(7) . . ?
C3B C4B C12B 121.9(7) . . ?
C4B C5B C6B 123.7(8) . . ?
C5B C6B C7B 116.1(7) . . ?
C5B C6B C1B 120.3(7) . . ?
C7B C6B C1B 123.5(8) . . ?
N1B C7B C6B 127.7(8) . . ?
C9B C8B C2B 113.4(7) . . ?
C9B C8B C10B 109.3(8) . . ?
C2B C8B C10B 109.5(7) . . ?
C9B C8B C11B 107.7(7) . . ?
C2B C8B C11B 109.7(8) . . ?
C10B C8B C11B 107.1(7) . . ?
C13B C12B C14B 107.8(7) . . ?
C13B C12B C15B 107.5(8) . . ?
C14B C12B C15B 108.4(9) . . ?
C13B C12B C4B 112.9(7) . . ?
C14B C12B C4B 110.7(8) . . ?
C15B C12B C4B 109.4(7) . . ?
C17B C16B N1B 126.0(8) . . ?
C17B C16B C20B 118.1(7) . . ?
N1B C16B C20B 115.8(7) . . ?
N3B C17B C16B 123.8(8) . . ?
C19B C18B N3B 123.1(7) . . ?
C18B C19B C20B 120.0(8) . . ?
C19B C20B N2B 127.6(8) . . ?
C19B C20B C16B 117.3(7) . . ?
N2B C20B C16B 114.6(7) . . ?
N2B C21B C22B 125.5(9) . . ?
C21B C22B C27B 125.8(9) . . ?
C21B C22B C23B 114.5(8) . . ?
C27B C22B C23B 119.7(8) . . ?
C24B C23B C22B 122.2(9) . . ?
C23B C24B C25B 117.7(9) . . ?
C23B C24B C28B 123.3(9) . . ?
C25B C24B C28B 119.0(8) . . ?
C26B C25B C24B 123.9(8) . . ?
C25B C26B C27B 118.6(8) . . ?
C25B C26B C32B 121.9(7) . . ?
C27B C26B C32B 119.4(8) . . ?
O2B C27B C22B 124.2(8) . . ?
O2B C27B C26B 118.2(8) . . ?
C22B C27B C26B 117.4(9) . . ?
C31B C28B C29B 111.6(9) . . ?
C31B C28B C30B 110.4(9) . . ?
C29B C28B C30B 106.9(9) . . ?
C31B C28B C24B 110.2(8) . . ?
C29B C28B C24B 110.1(8) . . ?
C30B C28B C24B 107.5(8) . . ?
C34B C32B C33B 111.4(8) . . ?
C34B C32B C35B 106.0(8) . . ?
C33B C32B C35B 107.3(7) . . ?
C34B C32B C26B 111.4(7) . . ?
C33B C32B C26B 109.6(7) . . ?
C35B C32B C26B 111.1(8) . . ?
O1S C1S C3S 126.3(13) . . ?
O1S C1S C2S 119.2(13) . . ?
C3S C1S C2S 114.5(13) . . ?
O2S C4S C6S 122.7(16) . . ?
O2S C4S C5S 117.6(13) . . ?
C6S C4S C5S 119.6(12) . . ?
C7A N1 C16A 121.1(6) . . ?
C7A N1 Zn1 125.4(5) . . ?
C16A N1 Zn1 113.1(5) . . ?
C19A N2 C18A 123.0(6) . . ?
C19A N2 Zn1 124.6(5) . . ?
C18A N2 Zn1 112.2(5) . . ?
C7B N1B C16B 124.2(7) . . ?
C7B N1B Pd1 124.0(5) . . ?
C16B N1B Pd1 111.7(5) . . ?
C21B N2B C20B 122.5(7) . . ?
C21B N2B Pd1 124.7(6) . . ?
C20B N2B Pd1 112.8(6) . . ?
C17B N3B C18B 117.6(7) . . ?
C17B N3B Zn1 123.5(6) . . ?
C18B N3B Zn1 118.8(5) . . ?
C1A O1 Zn1 129.7(5) . . ?
C25A O2 Zn1 131.7(5) . . ?
C1B O1B Pd1 126.1(5) . . ?
C27B O2B Pd1 124.8(5) . . ?
N2B Pd1 N1B 84.9(3) . . ?
N2B Pd1 O1B 178.3(3) . . ?
N1B Pd1 O1B 93.7(3) . . ?
N2B Pd1 O2B 93.3(3) . . ?
N1B Pd1 O2B 177.0(3) . . ?
O1B Pd1 O2B 88.1(3) . . ?
O2 Zn1 O1 94.8(2) . . ?
O2 Zn1 N1 162.2(2) . . ?
O1 Zn1 N1 89.2(2) . . ?
O2 Zn1 N2 89.8(2) . . ?
O1 Zn1 N2 154.8(3) . . ?
N1 Zn1 N2 79.5(2) . . ?
O2 Zn1 N3B 99.7(3) . . ?
O1 Zn1 N3B 101.7(3) . . ?
N1 Zn1 N3B 96.4(2) . . ?
N2 Zn1 N3B 101.9(2) . . ?
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
C1A O1 1.271(9) . ?
C1A C6A 1.414(11) . ?
C1A C2A 1.466(10) . ?
C2A C3A 1.337(12) . ?
C2A C8A 1.518(12) . ?
C3A C4A 1.420(12) . ?
C4A C5A 1.391(11) . ?
C4A C12A 1.504(12) . ?
C5A C6A 1.406(11) . ?
C6A C7A 1.476(10) . ?
C7A N1 1.284(10) . ?
C8A C10A 1.515(13) . ?
C8A C9A 1.526(16) . ?
C8A C11A 1.533(12) . ?
C12A C13A 1.500(15) . ?
C12A C15A 1.530(12) . ?
C12A C14A 1.570(15) . ?
C16A C18A 1.381(10) . ?
C16A C17A 1.400(10) . ?
C16A N1 1.449(9) . ?
C17A C18A 1.410(10) 2_666 ?
C18A C17A 1.410(10) 2_666 ?
C18A N2 1.438(9) . ?
C19A N2 1.286(9) . ?
C19A C20A 1.430(11) . ?
C20A C21A 1.404(11) . ?
C20A C25A 1.446(11) . ?
C21A C22A 1.376(12) . ?
C22A C23A 1.409(13) . ?
C22A C26A 1.534(12) . ?
C23A C24A 1.361(12) . ?
C24A C25A 1.424(11) . ?
C24A C30A 1.574(13) . ?
C25A O2 1.294(9) . ?
C26A C29A 1.526(11) . ?
C26A C27A 1.556(16) . ?
C26A C28A 1.594(16) . ?
C30A C33A 1.513(15) . ?
C30A C32A 1.521(14) . ?
C30A C31A 1.549(12) . ?
C1B O1B 1.293(11) . ?
C1B C6B 1.429(11) . ?
C1B C2B 1.441(11) . ?
C2B C3B 1.390(13) . ?
C2B C8B 1.543(11) . ?
C3B C4B 1.402(12) . ?
C4B C5B 1.367(11) . ?
C4B C12B 1.543(13) . ?
C5B C6B 1.398(13) . ?
C6B C7B 1.423(10) . ?
C7B N1B 1.301(11) . ?
C8B C9B 1.506(13) . ?
C8B C10B 1.550(13) . ?
C8B C11B 1.554(12) . ?
C12B C13B 1.519(10) . ?
C12B C14B 1.526(12) . ?
C12B C15B 1.528(14) . ?
C16B C17B 1.376(11) . ?
C16B N1B 1.410(9) . ?
C16B C20B 1.430(12) . ?
C17B N3B 1.315(9) . ?
C18B C19B 1.335(12) . ?
C18B N3B 1.380(10) . ?
C19B C20B 1.395(10) . ?
C20B N2B 1.416(11) . ?
C21B N2B 1.333(11) . ?
C21B C22B 1.366(12) . ?
C22B C27B 1.423(12) . ?
C22B C23B 1.441(13) . ?
C23B C24B 1.347(12) . ?
C24B C25B 1.403(12) . ?
C24B C28B 1.569(13) . ?
C25B C26B 1.394(13) . ?
C26B C27B 1.440(12) . ?
C26B C32B 1.552(12) . ?
C27B O2B 1.303(12) . ?
C28B C31B 1.472(15) . ?
C28B C29B 1.506(13) . ?
C28B C30B 1.546(13) . ?
C32B C34B 1.517(14) . ?
C32B C33B 1.522(12) . ?
C32B C35B 1.536(12) . ?
C1S O1S 1.181(13) . ?
C1S C3S 1.476(17) . ?
C1S C2S 1.515(18) . ?
C4S O2S 1.217(13) . ?
C4S C6S 1.500(19) . ?
C4S C5S 1.559(19) . ?
N1 Zn1 2.072(7) . ?
N2 Zn1 2.079(6) . ?
N1B Pd1 1.962(7) . ?
N2B Pd1 1.944(6) . ?
N3B Zn1 2.086(6) . ?
O1 Zn1 1.976(5) . ?
O2 Zn1 1.950(5) . ?
O1B Pd1 1.980(6) . ?
O2B Pd1 1.986(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1A C2A C3A 179.1(8) . . . . ?
C6A C1A C2A C3A 0.2(12) . . . . ?
O1 C1A C2A C8A -1.5(12) . . . . ?
C6A C1A C2A C8A 179.5(8) . . . . ?
C1A C2A C3A C4A -1.8(14) . . . . ?
C8A C2A C3A C4A 178.9(9) . . . . ?
C2A C3A C4A C5A 3.5(14) . . . . ?
C2A C3A C4A C12A -179.3(9) . . . . ?
C3A C4A C5A C6A -3.7(13) . . . . ?
C12A C4A C5A C6A 179.2(9) . . . . ?
C4A C5A C6A C1A 2.5(13) . . . . ?
C4A C5A C6A C7A 175.2(8) . . . . ?
O1 C1A C6A C5A -179.4(7) . . . . ?
C2A C1A C6A C5A -0.6(12) . . . . ?
O1 C1A C6A C7A 8.6(13) . . . . ?
C2A C1A C6A C7A -172.6(7) . . . . ?
C5A C6A C7A N1 -177.4(8) . . . . ?
C1A C6A C7A N1 -4.7(13) . . . . ?
C3A C2A C8A C10A 118.3(10) . . . . ?
C1A C2A C8A C10A -61.1(12) . . . . ?
C3A C2A C8A C9A -122.6(9) . . . . ?
C1A C2A C8A C9A 58.0(11) . . . . ?
C3A C2A C8A C11A -2.1(14) . . . . ?
C1A C2A C8A C11A 178.5(9) . . . . ?
C5A C4A C12A C13A 113.5(10) . . . . ?
C3A C4A C12A C13A -63.4(12) . . . . ?
C5A C4A C12A C15A -8.6(15) . . . . ?
C3A C4A C12A C15A 174.4(9) . . . . ?
C5A C4A C12A C14A -126.7(10) . . . . ?
C3A C4A C12A C14A 56.4(12) . . . . ?
C18A C16A C17A C18A 0.8(13) . . . 2_666 ?
N1 C16A C17A C18A 178.3(7) . . . 2_666 ?
C17A C16A C18A C17A -0.9(13) . . . 2_666 ?
N1 C16A C18A C17A -178.6(7) . . . 2_666 ?
C17A C16A C18A N2 177.8(6) . . . . ?
N1 C16A C18A N2 0.1(10) . . . . ?
N2 C19A C20A C21A -178.3(8) . . . . ?
N2 C19A C20A C25A 1.0(13) . . . . ?
C19A C20A C21A C22A 177.5(8) . . . . ?
C25A C20A C21A C22A -1.9(12) . . . . ?
C20A C21A C22A C23A 2.7(12) . . . . ?
C20A C21A C22A C26A -174.8(8) . . . . ?
C21A C22A C23A C24A -0.2(14) . . . . ?
C26A C22A C23A C24A 177.5(9) . . . . ?
C22A C23A C24A C25A -3.1(14) . . . . ?
C22A C23A C24A C30A 178.4(9) . . . . ?
C23A C24A C25A O2 -177.6(8) . . . . ?
C30A C24A C25A O2 0.9(12) . . . . ?
C23A C24A C25A C20A 3.8(12) . . . . ?
C30A C24A C25A C20A -177.7(8) . . . . ?
C21A C20A C25A O2 -180.0(7) . . . . ?
C19A C20A C25A O2 0.7(12) . . . . ?
C21A C20A C25A C24A -1.4(11) . . . . ?
C19A C20A C25A C24A 179.2(7) . . . . ?
C21A C22A C26A C29A -134.6(9) . . . . ?
C23A C22A C26A C29A 47.9(12) . . . . ?
C21A C22A C26A C27A -16.9(13) . . . . ?
C23A C22A C26A C27A 165.6(9) . . . . ?
C21A C22A C26A C28A 107.9(11) . . . . ?
C23A C22A C26A C28A -69.6(11) . . . . ?
C23A C24A C30A C33A 115.5(10) . . . . ?
C25A C24A C30A C33A -63.0(12) . . . . ?
C23A C24A C30A C32A -121.6(9) . . . . ?
C25A C24A C30A C32A 59.9(11) . . . . ?
C23A C24A C30A C31A -3.1(14) . . . . ?
C25A C24A C30A C31A 178.4(9) . . . . ?
O1B C1B C2B C3B -178.4(8) . . . . ?
C6B C1B C2B C3B 2.3(12) . . . . ?
O1B C1B C2B C8B 0.9(12) . . . . ?
C6B C1B C2B C8B -178.5(8) . . . . ?
C1B C2B C3B C4B -0.2(14) . . . . ?
C8B C2B C3B C4B -179.4(8) . . . . ?
C2B C3B C4B C5B -1.3(13) . . . . ?
C2B C3B C4B C12B 177.7(8) . . . . ?
C3B C4B C5B C6B 0.8(13) . . . . ?
C12B C4B C5B C6B -178.3(8) . . . . ?
C4B C5B C6B C7B 177.8(8) . . . . ?
C4B C5B C6B C1B 1.4(14) . . . . ?
O1B C1B C6B C5B 177.9(8) . . . . ?
C2B C1B C6B C5B -2.9(12) . . . . ?
O1B C1B C6B C7B 1.7(14) . . . . ?
C2B C1B C6B C7B -179.1(8) . . . . ?
C5B C6B C7B N1B -177.2(8) . . . . ?
C1B C6B C7B N1B -0.9(14) . . . . ?
C3B C2B C8B C9B -125.4(9) . . . . ?
C1B C2B C8B C9B 55.4(11) . . . . ?
C3B C2B C8B C10B 112.2(9) . . . . ?
C1B C2B C8B C10B -67.0(11) . . . . ?
C3B C2B C8B C11B -5.0(12) . . . . ?
C1B C2B C8B C11B 175.8(8) . . . . ?
C5B C4B C12B C13B -179.7(8) . . . . ?
C3B C4B C12B C13B 1.2(12) . . . . ?
C5B C4B C12B C14B -58.7(11) . . . . ?
C3B C4B C12B C14B 122.3(9) . . . . ?
C5B C4B C12B C15B 60.6(10) . . . . ?
C3B C4B C12B C15B -118.4(9) . . . . ?
N1B C16B C17B N3B -176.3(7) . . . . ?
C20B C16B C17B N3B 0.0(13) . . . . ?
N3B C18B C19B C20B -2.8(13) . . . . ?
C18B C19B C20B N2B 173.1(8) . . . . ?
C18B C19B C20B C16B 1.7(12) . . . . ?
C17B C16B C20B C19B -0.3(12) . . . . ?
N1B C16B C20B C19B 176.4(7) . . . . ?
C17B C16B C20B N2B -172.9(7) . . . . ?
N1B C16B C20B N2B 3.8(10) . . . . ?
N2B C21B C22B C27B -8.9(15) . . . . ?
N2B C21B C22B C23B 171.9(8) . . . . ?
C21B C22B C23B C24B -172.9(9) . . . . ?
C27B C22B C23B C24B 7.9(14) . . . . ?
C22B C23B C24B C25B -4.2(15) . . . . ?
C22B C23B C24B C28B 177.7(9) . . . . ?
C23B C24B C25B C26B 1.7(15) . . . . ?
C28B C24B C25B C26B 179.9(9) . . . . ?
C24B C25B C26B C27B -2.8(14) . . . . ?
C24B C25B C26B C32B 177.1(9) . . . . ?
C21B C22B C27B O2B -4.5(15) . . . . ?
C23B C22B C27B O2B 174.6(8) . . . . ?
C21B C22B C27B C26B 172.3(9) . . . . ?
C23B C22B C27B C26B -8.6(13) . . . . ?
C25B C26B C27B O2B -176.8(8) . . . . ?
C32B C26B C27B O2B 3.3(12) . . . . ?
C25B C26B C27B C22B 6.1(13) . . . . ?
C32B C26B C27B C22B -173.7(8) . . . . ?
C23B C24B C28B C31B 120.4(11) . . . . ?
C25B C24B C28B C31B -57.6(12) . . . . ?
C23B C24B C28B C29B -3.1(14) . . . . ?
C25B C24B C28B C29B 178.8(9) . . . . ?
C23B C24B C28B C30B -119.2(11) . . . . ?
C25B C24B C28B C30B 62.7(12) . . . . ?
C25B C26B C32B C34B -121.7(9) . . . . ?
C27B C26B C32B C34B 58.2(11) . . . . ?
C25B C26B C32B C33B 114.5(10) . . . . ?
C27B C26B C32B C33B -65.6(11) . . . . ?
C25B C26B C32B C35B -3.8(12) . . . . ?
C27B C26B C32B C35B 176.1(8) . . . . ?
C6A C7A N1 C16A 177.9(7) . . . . ?
C6A C7A N1 Zn1 -9.9(11) . . . . ?
C18A C16A N1 C7A -174.6(7) . . . . ?
C17A C16A N1 C7A 7.7(11) . . . . ?
C18A C16A N1 Zn1 12.3(8) . . . . ?
C17A C16A N1 Zn1 -165.3(6) . . . . ?
C20A C19A N2 C18A -179.0(7) . . . . ?
C20A C19A N2 Zn1 -4.8(11) . . . . ?
C16A C18A N2 C19A 162.5(7) . . . . ?
C17A C18A N2 C19A -18.9(12) 2_666 . . . ?
C16A C18A N2 Zn1 -12.4(8) . . . . ?
C17A C18A N2 Zn1 166.3(6) 2_666 . . . ?
C6B C7B N1B C16B 176.8(8) . . . . ?
C6B C7B N1B Pd1 0.4(12) . . . . ?
C17B C16B N1B C7B -5.6(13) . . . . ?
C20B C16B N1B C7B 178.0(8) . . . . ?
C17B C16B N1B Pd1 171.2(7) . . . . ?
C20B C16B N1B Pd1 -5.2(9) . . . . ?
C22B C21B N2B C20B -167.9(8) . . . . ?
C22B C21B N2B Pd1 12.3(12) . . . . ?
C19B C20B N2B C21B 8.0(13) . . . . ?
C16B C20B N2B C21B 179.6(7) . . . . ?
C19B C20B N2B Pd1 -172.2(7) . . . . ?
C16B C20B N2B Pd1 -0.5(9) . . . . ?
C16B C17B N3B C18B -1.0(12) . . . . ?
C16B C17B N3B Zn1 176.6(6) . . . . ?
C19B C18B N3B C17B 2.4(12) . . . . ?
C19B C18B N3B Zn1 -175.3(6) . . . . ?
C6A C1A O1 Zn1 3.7(12) . . . . ?
C2A C1A O1 Zn1 -175.1(6) . . . . ?
C24A C25A O2 Zn1 -176.3(6) . . . . ?
C20A C25A O2 Zn1 2.2(12) . . . . ?
C6B C1B O1B Pd1 -1.8(12) . . . . ?
C2B C1B O1B Pd1 178.9(6) . . . . ?
C22B C27B O2B Pd1 12.1(12) . . . . ?
C26B C27B O2B Pd1 -164.7(6) . . . . ?
C21B N2B Pd1 N1B 178.0(7) . . . . ?
C20B N2B Pd1 N1B -1.8(6) . . . . ?
C21B N2B Pd1 O1B 144(11) . . . . ?
C20B N2B Pd1 O1B -36(11) . . . . ?
C21B N2B Pd1 O2B -4.4(7) . . . . ?
C20B N2B Pd1 O2B 175.8(6) . . . . ?
C7B N1B Pd1 N2B -179.4(7) . . . . ?
C16B N1B Pd1 N2B 3.8(5) . . . . ?
C7B N1B Pd1 O1B -0.3(7) . . . . ?
C16B N1B Pd1 O1B -177.2(5) . . . . ?
C7B N1B Pd1 O2B 127(5) . . . . ?
C16B N1B Pd1 O2B -50(6) . . . . ?
C1B O1B Pd1 N2B 35(11) . . . . ?
C1B O1B Pd1 N1B 1.0(7) . . . . ?
C1B O1B Pd1 O2B -176.6(7) . . . . ?
C27B O2B Pd1 N2B -7.2(7) . . . . ?
C27B O2B Pd1 N1B 46(6) . . . . ?
C27B O2B Pd1 O1B 173.7(7) . . . . ?
C25A O2 Zn1 O1 151.0(7) . . . . ?
C25A O2 Zn1 N1 48.3(11) . . . . ?
C25A O2 Zn1 N2 -4.3(7) . . . . ?
C25A O2 Zn1 N3B -106.3(7) . . . . ?
C1A O1 Zn1 O2 -175.4(7) . . . . ?
C1A O1 Zn1 N1 -12.8(7) . . . . ?
C1A O1 Zn1 N2 -75.5(8) . . . . ?
C1A O1 Zn1 N3B 83.6(7) . . . . ?
C7A N1 Zn1 O2 119.0(8) . . . . ?
C16A N1 Zn1 O2 -68.3(9) . . . . ?
C7A N1 Zn1 O1 15.4(6) . . . . ?
C16A N1 Zn1 O1 -171.9(5) . . . . ?
C7A N1 Zn1 N2 172.8(6) . . . . ?
C16A N1 Zn1 N2 -14.5(5) . . . . ?
C7A N1 Zn1 N3B -86.3(6) . . . . ?
C16A N1 Zn1 N3B 86.4(5) . . . . ?
C19A N2 Zn1 O2 5.3(6) . . . . ?
C18A N2 Zn1 O2 -179.9(5) . . . . ?
C19A N2 Zn1 O1 -95.6(8) . . . . ?
C18A N2 Zn1 O1 79.1(7) . . . . ?
C19A N2 Zn1 N1 -160.4(7) . . . . ?
C18A N2 Zn1 N1 14.4(5) . . . . ?
C19A N2 Zn1 N3B 105.2(6) . . . . ?
C18A N2 Zn1 N3B -80.1(5) . . . . ?
C17B N3B Zn1 O2 126.7(6) . . . . ?
C18B N3B Zn1 O2 -55.7(6) . . . . ?
C17B N3B Zn1 O1 -136.3(6) . . . . ?
C18B N3B Zn1 O1 41.3(6) . . . . ?
C17B N3B Zn1 N1 -45.7(7) . . . . ?
C18B N3B Zn1 N1 131.9(6) . . . . ?
C17B N3B Zn1 N2 34.9(7) . . . . ?
C18B N3B Zn1 N2 -147.6(6) . . . . ?
