#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:52:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180159 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/55/7105571.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_7105571
loop_
_publ_author_name
'Lang, Thomas'
'Guenet, Aurélie'
'Graf, Ernest'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Porphyrin based molecular turnstiles
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              3508
_journal_paper_doi               10.1039/b927112k
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         '2(C79 H65 N9 O12 Pd Sn), C2 H2 Cl4, 4(H2 O)'
_chemical_formula_sum            'C80 H75 Cl2 N9 O14 Pd Sn'
_chemical_formula_weight         1682.48
_chemical_name_systematic
;
?
;
_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                99.048(2)
_cell_angle_beta                 102.999(2)
_cell_angle_gamma                100.826(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2051(7)
_cell_length_b                   15.7990(10)
_cell_length_c                   22.5004(15)
_cell_measurement_reflns_used    3035
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.47
_cell_volume                     3728.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.1246
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41064
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_correction_T_min  0.9186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.473
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         16696
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0895
_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)+(0.1284P)²+17.7320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2368
_refine_ls_wR_factor_ref         0.2707
_reflns_number_gt                10144
_reflns_number_total             16696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927112k.txt
_cod_data_source_block           e1484a
_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:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105571
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
Sn1 Sn 0.41893(5) 0.83036(3) 0.31933(2) 0.02231(17) Uani 1 1 d . . .
Pd1 Pd 1.10984(7) 0.66842(5) -0.01857(3) 0.0386(2) Uani 1 1 d . . .
N1 N 0.5270(6) 0.9057(4) 0.2727(3) 0.0275(15) Uani 1 1 d . . .
C1 C 0.5896(7) 0.8741(5) 0.2316(3) 0.0231(17) Uani 1 1 d . . .
C2 C 0.6454(8) 0.9468(5) 0.2074(4) 0.033(2) Uani 1 1 d . . .
H2 H 0.6928 0.9434 0.1773 0.040 Uiso 1 1 calc R . .
C3 C 0.6179(9) 1.0210(5) 0.2354(4) 0.034(2) Uani 1 1 d . . .
H3 H 0.6443 1.0791 0.2293 0.041 Uiso 1 1 calc R . .
C4 C 0.5418(8) 0.9951(5) 0.2755(4) 0.0267(18) Uani 1 1 d . . .
C5 C 0.4955(8) 1.0529(5) 0.3144(4) 0.0265(18) Uani 1 1 d . . .
C6 C 0.4245(8) 1.0292(5) 0.3565(4) 0.0253(17) Uani 1 1 d . . .
C7 C 0.3824(8) 1.0890(5) 0.3978(4) 0.031(2) Uani 1 1 d . . .
H7 H 0.3978 1.1512 0.4021 0.037 Uiso 1 1 calc R . .
C8 C 0.3166(8) 1.0402(5) 0.4295(4) 0.0289(19) Uani 1 1 d . . .
H8 H 0.2751 1.0620 0.4590 0.035 Uiso 1 1 calc R . .
C9 C 0.3209(8) 0.9503(5) 0.4106(4) 0.0257(18) Uani 1 1 d . . .
N2 N 0.3871(6) 0.9458(4) 0.3658(3) 0.0253(15) Uani 1 1 d . . .
C10 C 0.2658(8) 0.8791(5) 0.4338(4) 0.0272(18) Uani 1 1 d . . .
C11 C 0.2691(8) 0.7893(5) 0.4155(4) 0.0257(17) Uani 1 1 d . . .
C12 C 0.2262(9) 0.7182(5) 0.4450(4) 0.035(2) Uani 1 1 d . . .
H12 H 0.1876 0.7224 0.4786 0.042 Uiso 1 1 calc R . .
C13 C 0.2514(9) 0.6453(5) 0.4160(4) 0.035(2) Uani 1 1 d . . .
H13 H 0.2321 0.5882 0.4247 0.042 Uiso 1 1 calc R . .
C14 C 0.3131(8) 0.6691(5) 0.3692(4) 0.0291(19) Uani 1 1 d . . .
N3 N 0.3199(7) 0.7559(4) 0.3689(3) 0.0273(16) Uani 1 1 d . . .
C15 C 0.3624(8) 0.6109(5) 0.3311(4) 0.0275(19) Uani 1 1 d . . .
C16 C 0.4320(8) 0.6342(5) 0.2893(4) 0.0257(18) Uani 1 1 d . . .
C17 C 0.4900(9) 0.5766(6) 0.2550(4) 0.033(2) Uani 1 1 d . . .
H17 H 0.4841 0.5158 0.2547 0.040 Uiso 1 1 calc R . .
C18 C 0.5549(8) 0.6258(5) 0.2230(4) 0.031(2) Uani 1 1 d . . .
H18 H 0.6033 0.6048 0.1968 0.038 Uiso 1 1 calc R . .
C19 C 0.5391(7) 0.7137(5) 0.2351(4) 0.0245(17) Uani 1 1 d . . .
N4 N 0.4619(6) 0.7165(4) 0.2748(3) 0.0235(15) Uani 1 1 d . . .
C20 C 0.5981(8) 0.7860(5) 0.2149(3) 0.0237(17) Uani 1 1 d . . .
C21 C 0.5271(8) 1.1482(5) 0.3115(4) 0.0278(19) Uani 1 1 d . . .
C22 C 0.4733(8) 1.1758(5) 0.2569(4) 0.0298(19) Uani 1 1 d . . .
H22 H 0.4155 1.1347 0.2224 0.036 Uiso 1 1 calc R . .
C23 C 0.5064(9) 1.2635(6) 0.2549(4) 0.035(2) Uani 1 1 d . . .
H23 H 0.4702 1.2818 0.2181 0.042 Uiso 1 1 calc R . .
C24 C 0.5893(8) 1.3261(5) 0.3036(4) 0.031(2) Uani 1 1 d . . .
C25 C 0.6391(10) 1.2999(6) 0.3578(5) 0.041(2) Uani 1 1 d . . .
H25 H 0.6947 1.3419 0.3925 0.049 Uiso 1 1 calc R . .
C26 C 0.6075(9) 1.2116(6) 0.3613(4) 0.039(2) Uani 1 1 d . . .
H26 H 0.6419 1.1943 0.3988 0.047 Uiso 1 1 calc R . .
O1 O 0.6157(7) 1.4103(4) 0.2954(3) 0.0452(17) Uani 1 1 d . . .
C27 C 0.7018(12) 1.4750(7) 0.3434(6) 0.062(3) Uani 1 1 d . . .
H27A H 0.7849 1.4613 0.3503 0.094 Uiso 1 1 calc R . .
H27B H 0.6739 1.4765 0.3818 0.094 Uiso 1 1 calc R . .
H27C H 0.7067 1.5326 0.3318 0.094 Uiso 1 1 calc R . .
C28 C 0.2051(8) 0.9020(5) 0.4858(4) 0.0242(17) Uani 1 1 d . . .
C29 C 0.0783(9) 0.8691(6) 0.4774(4) 0.039(2) Uani 1 1 d . . .
H29 H 0.0302 0.8292 0.4398 0.046 Uiso 1 1 calc R . .
C30 C 0.0200(9) 0.8944(7) 0.5242(5) 0.044(3) Uani 1 1 d . . .
H30 H -0.0675 0.8718 0.5185 0.053 Uiso 1 1 calc R . .
C31 C 0.0902(9) 0.9515(6) 0.5779(4) 0.034(2) Uani 1 1 d . . .
C32 C 0.2174(8) 0.9822(5) 0.5872(4) 0.0286(18) Uani 1 1 d . . .
H32 H 0.2665 1.0199 0.6255 0.034 Uiso 1 1 calc R . .
C33 C 0.2736(8) 0.9580(6) 0.5406(4) 0.0298(19) Uani 1 1 d . . .
H33 H 0.3612 0.9805 0.5468 0.036 Uiso 1 1 calc R . .
C34 C 0.0332(10) 0.9824(7) 0.6269(5) 0.045(3) Uani 1 1 d . . .
N5 N -0.0059(10) 1.0094(7) 0.6660(5) 0.065(3) Uani 1 1 d . . .
C35 C 0.3409(8) 0.5161(5) 0.3364(4) 0.030(2) Uani 1 1 d . . .
C36 C 0.2600(10) 0.4533(6) 0.2890(4) 0.038(2) Uani 1 1 d . . .
H36 H 0.2183 0.4704 0.2528 0.046 Uiso 1 1 calc R . .
C37 C 0.2356(10) 0.3633(6) 0.2920(4) 0.038(2) Uani 1 1 d . . .
H37 H 0.1770 0.3201 0.2589 0.046 Uiso 1 1 calc R . .
C38 C 0.3005(9) 0.3403(5) 0.3448(4) 0.034(2) Uani 1 1 d . . .
C39 C 0.3862(9) 0.4029(6) 0.3918(4) 0.035(2) Uani 1 1 d . . .
H39 H 0.4322 0.3857 0.4270 0.042 Uiso 1 1 calc R . .
C40 C 0.4064(8) 0.4909(6) 0.3885(4) 0.0319(19) Uani 1 1 d . . .
H40 H 0.4647 0.5340 0.4217 0.038 Uiso 1 1 calc R . .
O2 O 0.2839(7) 0.2547(4) 0.3533(3) 0.0469(17) Uani 1 1 d . . .
C41 C 0.1942(12) 0.1891(7) 0.3054(6) 0.066(3) Uani 1 1 d . . .
H41A H 0.1100 0.1997 0.3027 0.099 Uiso 1 1 calc R . .
H41B H 0.1962 0.1309 0.3148 0.099 Uiso 1 1 calc R . .
H41C H 0.2147 0.1915 0.2654 0.099 Uiso 1 1 calc R . .
C42 C 0.6811(8) 0.7678(5) 0.1731(4) 0.0257(17) Uani 1 1 d . . .
C43 C 0.8068(9) 0.8133(6) 0.1900(4) 0.034(2) Uani 1 1 d . . .
H43 H 0.8384 0.8571 0.2274 0.041 Uiso 1 1 calc R . .
C44 C 0.8864(9) 0.7957(6) 0.1529(4) 0.035(2) Uani 1 1 d . . .
H44 H 0.9713 0.8284 0.1640 0.042 Uiso 1 1 calc R . .
C45 C 0.8403(8) 0.7294(6) 0.0993(4) 0.0284(19) Uani 1 1 d . . .
C46 C 0.7157(9) 0.6822(6) 0.0817(4) 0.031(2) Uani 1 1 d . . .
H46 H 0.6856 0.6367 0.0453 0.038 Uiso 1 1 calc R . .
C47 C 0.6357(8) 0.7025(5) 0.1182(4) 0.0274(18) Uani 1 1 d . . .
H47 H 0.5497 0.6719 0.1058 0.033 Uiso 1 1 calc R . .
C48 C 0.9254(9) 0.7105(6) 0.0623(4) 0.035(2) Uani 1 1 d . . .
N6 N 0.9955(7) 0.6976(5) 0.0344(3) 0.0391(19) Uani 1 1 d . . .
O3 O 0.5703(6) 0.8529(4) 0.3945(3) 0.0341(14) Uani 1 1 d . . .
C49 C 0.6402(8) 0.7961(5) 0.4124(4) 0.0289(18) Uani 1 1 d . . .
C50 C 0.6265(9) 0.7580(6) 0.4631(4) 0.037(2) Uani 1 1 d . . .
H50 H 0.5655 0.7703 0.4845 0.044 Uiso 1 1 calc R . .
C51 C 0.7030(10) 0.7018(7) 0.4822(5) 0.046(3) Uani 1 1 d . . .
H51 H 0.6961 0.6774 0.5177 0.055 Uiso 1 1 calc R . .
C52 C 0.7890(10) 0.6813(7) 0.4499(4) 0.043(2) Uani 1 1 d . . .
H52 H 0.8404 0.6426 0.4627 0.051 Uiso 1 1 calc R . .
C53 C 0.7991(8) 0.7178(6) 0.3987(4) 0.0301(19) Uani 1 1 d . . .
C54 C 0.7280(8) 0.7753(5) 0.3810(4) 0.0279(18) Uani 1 1 d . . .
H54 H 0.7387 0.8016 0.3468 0.034 Uiso 1 1 calc R . .
O4 O 0.8881(6) 0.6947(4) 0.3700(3) 0.0377(15) Uani 1 1 d . . .
C55 C 0.8990(9) 0.7298(7) 0.3166(4) 0.038(2) Uani 1 1 d . . .
H55A H 0.9322 0.7944 0.3288 0.046 Uiso 1 1 calc R . .
H55B H 0.8154 0.7173 0.2864 0.046 Uiso 1 1 calc R . .
C56 C 0.9871(9) 0.6874(7) 0.2877(5) 0.044(2) Uani 1 1 d . . .
H56A H 1.0116 0.7193 0.2561 0.052 Uiso 1 1 calc R . .
H56B H 1.0643 0.6890 0.3200 0.052 Uiso 1 1 calc R . .
O5 O 0.9242(7) 0.5998(5) 0.2595(3) 0.0526(19) Uani 1 1 d . . .
C57 C 1.0046(11) 0.5510(7) 0.2385(5) 0.050(3) Uani 1 1 d . . .
H57A H 0.9688 0.4873 0.2339 0.060 Uiso 1 1 calc R . .
H57B H 1.0876 0.5669 0.2695 0.060 Uiso 1 1 calc R . .
C58 C 1.0210(12) 0.5691(8) 0.1768(5) 0.055(3) Uani 1 1 d . . .
H58A H 0.9378 0.5591 0.1466 0.066 Uiso 1 1 calc R . .
H58B H 1.0662 0.6311 0.1819 0.066 Uiso 1 1 calc R . .
O6 O 1.0912(7) 0.5111(5) 0.1550(3) 0.0498(19) Uani 1 1 d . . .
C59 C 1.1106(11) 0.5224(7) 0.0960(5) 0.046(3) Uani 1 1 d . . .
H59A H 1.0318 0.5300 0.0692 0.055 Uiso 1 1 calc R . .
H59B H 1.1307 0.4687 0.0755 0.055 Uiso 1 1 calc R . .
C60 C 1.2171(10) 0.6020(7) 0.1018(5) 0.045(2) Uani 1 1 d . . .
H60A H 1.2005 0.6556 0.1246 0.054 Uiso 1 1 calc R . .
H60B H 1.2978 0.5928 0.1256 0.054 Uiso 1 1 calc R . .
N7 N 1.2252(7) 0.6129(6) 0.0401(4) 0.043(2) Uani 1 1 d . . .
C61 C 1.3053(8) 0.5743(6) 0.0144(4) 0.036(2) Uani 1 1 d . . .
O7 O 1.3749(7) 0.5312(5) 0.0373(3) 0.0523(19) Uani 1 1 d . . .
C62 C 1.2975(8) 0.5904(6) -0.0513(4) 0.035(2) Uani 1 1 d . . .
C63 C 1.3716(9) 0.5646(6) -0.0893(5) 0.045(3) Uani 1 1 d . . .
H63 H 1.4354 0.5349 -0.0752 0.054 Uiso 1 1 calc R . .
C64 C 1.3498(10) 0.5835(7) -0.1490(5) 0.049(3) Uani 1 1 d . . .
H64 H 1.3977 0.5651 -0.1764 0.058 Uiso 1 1 calc R . .
C65 C 1.2599(10) 0.6282(7) -0.1682(5) 0.050(3) Uani 1 1 d . . .
H65 H 1.2461 0.6418 -0.2084 0.060 Uiso 1 1 calc R . .
C66 C 1.1888(9) 0.6536(7) -0.1284(5) 0.044(2) Uani 1 1 d . . .
N8 N 1.2120(7) 0.6342(5) -0.0717(3) 0.0340(17) Uani 1 1 d . . .
C67 C 1.0814(10) 0.6984(8) -0.1430(5) 0.048(3) Uani 1 1 d . . .
O8 O 1.0460(8) 0.7138(7) -0.1950(4) 0.071(3) Uani 1 1 d . . .
N9 N 1.0316(8) 0.7153(6) -0.0939(4) 0.043(2) Uani 1 1 d . . .
C68 C 0.9292(10) 0.7600(7) -0.1003(5) 0.048(3) Uani 1 1 d . . .
H68A H 0.9326 0.7946 -0.1332 0.057 Uiso 1 1 calc R . .
H68B H 0.9404 0.8017 -0.0606 0.057 Uiso 1 1 calc R . .
C69 C 0.8003(10) 0.6964(8) -0.1169(5) 0.057(3) Uani 1 1 d . . .
H69A H 0.7863 0.6572 -0.1580 0.069 Uiso 1 1 calc R . .
H69B H 0.7983 0.6591 -0.0855 0.069 Uiso 1 1 calc R . .
O9 O 0.7008(7) 0.7427(6) -0.1191(3) 0.064(2) Uani 1 1 d . . .
C70 C 0.6592(11) 0.7492(9) -0.0646(5) 0.058(3) Uani 1 1 d . . .
H70A H 0.7315 0.7760 -0.0278 0.069 Uiso 1 1 calc R . .
H70B H 0.6207 0.6897 -0.0599 0.069 Uiso 1 1 calc R . .
C71 C 0.5644(10) 0.8048(8) -0.0683(5) 0.050(3) Uani 1 1 d . . .
H71A H 0.6035 0.8659 -0.0697 0.060 Uiso 1 1 calc R . .
H71B H 0.4934 0.7802 -0.1060 0.060 Uiso 1 1 calc R . .
O10 O 0.5217(8) 0.8032(6) -0.0131(4) 0.061(2) Uani 1 1 d . . .
C72 C 0.4321(11) 0.8544(8) -0.0081(5) 0.051(3) Uani 1 1 d . . .
H72A H 0.3560 0.8319 -0.0435 0.061 Uiso 1 1 calc R . .
H72B H 0.4679 0.9167 -0.0079 0.061 Uiso 1 1 calc R . .
C73 C 0.3997(10) 0.8465(7) 0.0528(5) 0.045(2) Uani 1 1 d . . .
H73A H 0.3574 0.7850 0.0514 0.054 Uiso 1 1 calc R . .
H73B H 0.4768 0.8644 0.0879 0.054 Uiso 1 1 calc R . .
O11 O 0.3176(7) 0.9037(5) 0.0600(3) 0.053(2) Uani 1 1 d . . .
C74 C 0.2764(9) 0.9101(7) 0.1139(4) 0.040(2) Uani 1 1 d . . .
C75 C 0.2918(8) 0.8542(6) 0.1556(4) 0.033(2) Uani 1 1 d . . .
H75 H 0.3328 0.8077 0.1481 0.039 Uiso 1 1 calc R . .
C76 C 0.2466(8) 0.8666(6) 0.2088(4) 0.0287(18) Uani 1 1 d . . .
C77 C 0.1864(8) 0.9350(6) 0.2194(4) 0.036(2) Uani 1 1 d . . .
H77 H 0.1553 0.9439 0.2553 0.043 Uiso 1 1 calc R . .
C78 C 0.1723(9) 0.9896(6) 0.1774(5) 0.042(2) Uani 1 1 d . . .
H78 H 0.1304 1.0357 0.1848 0.051 Uiso 1 1 calc R . .
C79 C 0.2171(9) 0.9792(7) 0.1249(5) 0.041(2) Uani 1 1 d . . .
H79 H 0.2079 1.0182 0.0969 0.050 Uiso 1 1 calc R . .
O12 O 0.2586(5) 0.8110(4) 0.2487(3) 0.0325(14) Uani 1 1 d . . .
C80 C 0.047(3) 0.6532(17) 0.6562(12) 0.385(8) Uani 1 1 d D . .
H80A H -0.0041 0.6544 0.6868 0.462 Uiso 1 1 calc R . .
H80B H 0.1337 0.6502 0.6764 0.462 Uiso 1 1 calc R . .
Cl1 Cl 0.0430(9) 0.7384(10) 0.6171(9) 0.385(8) Uani 1 1 d D . .
Cl2 Cl -0.0251(10) 0.5691(10) 0.5880(9) 0.385(8) Uani 1 1 d D . .
O13 O 0.8278(7) 0.0769(5) 0.1295(4) 0.0613(16) Uani 1 1 d . . .
O14 O 0.9059(7) 0.9525(5) 0.0392(4) 0.0613(16) 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'
Cl Cl 0.1484 0.1585 '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'
Sn Sn -0.6537 1.4246 '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
O3 Sn1 O12 175.3(2) . . ?
O3 Sn1 N3 86.2(3) . . ?
O12 Sn1 N3 90.9(3) . . ?
O3 Sn1 N2 84.0(3) . . ?
O12 Sn1 N2 92.4(3) . . ?
N3 Sn1 N2 90.7(2) . . ?
O3 Sn1 N1 91.0(3) . . ?
O12 Sn1 N1 91.9(3) . . ?
N3 Sn1 N1 177.1(3) . . ?
N2 Sn1 N1 89.5(2) . . ?
O3 Sn1 N4 93.3(2) . . ?
O12 Sn1 N4 90.4(2) . . ?
N3 Sn1 N4 90.6(2) . . ?
N2 Sn1 N4 176.8(3) . . ?
N1 Sn1 N4 89.1(2) . . ?
N8 Pd1 N6 176.6(3) . . ?
N8 Pd1 N9 81.6(3) . . ?
N6 Pd1 N9 98.0(3) . . ?
N8 Pd1 N7 80.5(3) . . ?
N6 Pd1 N7 99.9(3) . . ?
N9 Pd1 N7 162.1(3) . . ?
C1 N1 C4 107.9(6) . . ?
C1 N1 Sn1 126.1(5) . . ?
C4 N1 Sn1 125.9(5) . . ?
N1 C1 C20 126.4(7) . . ?
N1 C1 C2 108.2(6) . . ?
C20 C1 C2 125.4(6) . . ?
C3 C2 C1 107.8(6) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
C2 C3 C4 107.1(7) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 125.7(7) . . ?
N1 C4 C3 109.0(6) . . ?
C5 C4 C3 125.2(7) . . ?
C4 C5 C6 126.1(7) . . ?
C4 C5 C21 116.5(6) . . ?
C6 C5 C21 117.4(6) . . ?
N2 C6 C5 125.8(6) . . ?
N2 C6 C7 108.5(6) . . ?
C5 C6 C7 125.7(7) . . ?
C8 C7 C6 107.3(7) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 108.0(6) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
N2 C9 C10 126.4(7) . . ?
N2 C9 C8 108.1(6) . . ?
C10 C9 C8 125.5(6) . . ?
C6 N2 C9 108.1(6) . . ?
C6 N2 Sn1 126.7(4) . . ?
C9 N2 Sn1 125.2(5) . . ?
C9 C10 C11 126.2(6) . . ?
C9 C10 C28 116.2(6) . . ?
C11 C10 C28 117.5(6) . . ?
N3 C11 C10 125.7(7) . . ?
N3 C11 C12 108.4(6) . . ?
C10 C11 C12 125.8(6) . . ?
C13 C12 C11 107.1(6) . . ?
C13 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
C12 C13 C14 107.9(7) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
N3 C14 C15 126.1(7) . . ?
N3 C14 C13 108.9(6) . . ?
C15 C14 C13 125.0(7) . . ?
C14 N3 C11 107.6(6) . . ?
C14 N3 Sn1 126.0(5) . . ?
C11 N3 Sn1 125.5(5) . . ?
C16 C15 C14 126.0(7) . . ?
C16 C15 C35 115.8(6) . . ?
C14 C15 C35 118.2(6) . . ?
N4 C16 C15 127.1(6) . . ?
N4 C16 C17 107.4(6) . . ?
C15 C16 C17 125.4(7) . . ?
C18 C17 C16 107.0(7) . . ?
C18 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C17 C18 C19 109.3(6) . . ?
C17 C18 H18 125.3 . . ?
C19 C18 H18 125.3 . . ?
N4 C19 C20 125.8(6) . . ?
N4 C19 C18 107.1(6) . . ?
C20 C19 C18 127.0(6) . . ?
C19 N4 C16 109.2(6) . . ?
C19 N4 Sn1 126.2(5) . . ?
C16 N4 Sn1 123.9(4) . . ?
C19 C20 C1 126.3(6) . . ?
C19 C20 C42 116.5(6) . . ?
C1 C20 C42 117.2(6) . . ?
C26 C21 C22 118.2(8) . . ?
C26 C21 C5 122.1(8) . . ?
C22 C21 C5 119.7(8) . . ?
C23 C22 C21 118.6(8) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 123.4(8) . . ?
C22 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
O1 C24 C23 117.7(8) . . ?
O1 C24 C25 124.1(8) . . ?
C23 C24 C25 118.3(8) . . ?
C24 C25 C26 119.8(9) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 121.8(9) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C24 O1 C27 119.0(8) . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 119.2(7) . . ?
C33 C28 C10 120.8(7) . . ?
C29 C28 C10 120.0(7) . . ?
C28 C29 C30 120.1(8) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 119.3(9) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.6(7) . . ?
C30 C31 C34 121.5(8) . . ?
C32 C31 C34 117.9(8) . . ?
C31 C32 C33 119.6(8) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C28 C33 C32 121.1(8) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
N5 C34 C31 176.7(12) . . ?
C36 C35 C40 119.2(8) . . ?
C36 C35 C15 119.9(8) . . ?
C40 C35 C15 120.9(8) . . ?
C35 C36 C37 122.0(9) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 117.5(9) . . ?
C38 C37 H37 121.2 . . ?
C36 C37 H37 121.2 . . ?
C39 C38 O2 116.4(8) . . ?
C39 C38 C37 120.8(8) . . ?
O2 C38 C37 122.8(9) . . ?
C38 C39 C40 120.6(9) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C35 119.8(9) . . ?
C39 C40 H40 120.1 . . ?
C35 C40 H40 120.1 . . ?
C38 O2 C41 117.1(8) . . ?
O2 C41 H41A 109.5 . . ?
O2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 119.2(7) . . ?
C43 C42 C20 119.8(7) . . ?
C47 C42 C20 121.0(7) . . ?
C44 C43 C42 120.8(8) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 119.1(8) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C46 C45 C44 121.2(7) . . ?
C46 C45 C48 120.5(8) . . ?
C44 C45 C48 118.3(8) . . ?
C45 C46 C47 119.1(8) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C46 C47 C42 120.5(8) . . ?
C46 C47 H47 119.7 . . ?
C42 C47 H47 119.7 . . ?
N6 C48 C45 177.8(11) . . ?
C48 N6 Pd1 176.2(9) . . ?
C49 O3 Sn1 127.9(5) . . ?
O3 C49 C54 120.6(7) . . ?
O3 C49 C50 120.4(7) . . ?
C54 C49 C50 119.0(8) . . ?
C49 C50 C51 119.5(8) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C52 C51 C50 120.5(9) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C51 119.3(9) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C54 C53 O4 124.0(7) . . ?
C54 C53 C52 120.7(8) . . ?
O4 C53 C52 115.3(8) . . ?
C53 C54 C49 121.0(7) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 H54 119.5 . . ?
C53 O4 C55 116.6(6) . . ?
O4 C55 C56 108.1(8) . . ?
O4 C55 H55A 110.1 . . ?
C56 C55 H55A 110.1 . . ?
O4 C55 H55B 110.1 . . ?
C56 C55 H55B 110.1 . . ?
H55A C55 H55B 108.4 . . ?
O5 C56 C55 107.7(8) . . ?
O5 C56 H56A 110.2 . . ?
C55 C56 H56A 110.2 . . ?
O5 C56 H56B 110.2 . . ?
C55 C56 H56B 110.2 . . ?
H56A C56 H56B 108.5 . . ?
C57 O5 C56 112.0(8) . . ?
O5 C57 C58 110.3(9) . . ?
O5 C57 H57A 109.6 . . ?
C58 C57 H57A 109.6 . . ?
O5 C57 H57B 109.6 . . ?
C58 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
O6 C58 C57 107.5(8) . . ?
O6 C58 H58A 110.2 . . ?
C57 C58 H58A 110.2 . . ?
O6 C58 H58B 110.2 . . ?
C57 C58 H58B 110.2 . . ?
H58A C58 H58B 108.5 . . ?
C58 O6 C59 111.9(7) . . ?
O6 C59 C60 112.3(8) . . ?
O6 C59 H59A 109.1 . . ?
C60 C59 H59A 109.1 . . ?
O6 C59 H59B 109.1 . . ?
C60 C59 H59B 109.1 . . ?
H59A C59 H59B 107.9 . . ?
N7 C60 C59 109.1(8) . . ?
N7 C60 H60A 109.9 . . ?
C59 C60 H60A 109.9 . . ?
N7 C60 H60B 109.9 . . ?
C59 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
C61 N7 C60 118.5(8) . . ?
C61 N7 Pd1 115.0(6) . . ?
C60 N7 Pd1 126.0(6) . . ?
O7 C61 N7 127.7(9) . . ?
O7 C61 C62 121.4(7) . . ?
N7 C61 C62 110.9(8) . . ?
N8 C62 C63 119.4(9) . . ?
N8 C62 C61 114.7(7) . . ?
C63 C62 C61 125.9(9) . . ?
C62 C63 C64 118.2(9) . . ?
C62 C63 H63 120.9 . . ?
C64 C63 H63 120.9 . . ?
C65 C64 C63 120.3(8) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 119.6(10) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
N8 C66 C65 118.4(9) . . ?
N8 C66 C67 114.9(7) . . ?
C65 C66 C67 126.7(10) . . ?
C62 N8 C66 124.1(7) . . ?
C62 N8 Pd1 118.6(6) . . ?
C66 N8 Pd1 117.2(6) . . ?
O8 C67 N9 127.1(9) . . ?
O8 C67 C66 120.5(8) . . ?
N9 C67 C66 112.4(8) . . ?
C67 N9 C68 118.9(8) . . ?
C67 N9 Pd1 113.8(6) . . ?
C68 N9 Pd1 127.3(6) . . ?
N9 C68 C69 112.6(9) . . ?
N9 C68 H68A 109.1 . . ?
C69 C68 H68A 109.1 . . ?
N9 C68 H68B 109.1 . . ?
C69 C68 H68B 109.1 . . ?
H68A C68 H68B 107.8 . . ?
O9 C69 C68 111.5(10) . . ?
O9 C69 H69A 109.3 . . ?
C68 C69 H69A 109.3 . . ?
O9 C69 H69B 109.3 . . ?
C68 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C70 O9 C69 112.7(8) . . ?
O9 C70 C71 109.4(9) . . ?
O9 C70 H70A 109.8 . . ?
C71 C70 H70A 109.8 . . ?
O9 C70 H70B 109.8 . . ?
C71 C70 H70B 109.8 . . ?
H70A C70 H70B 108.2 . . ?
O10 C71 C70 105.5(8) . . ?
O10 C71 H71A 110.6 . . ?
C70 C71 H71A 110.6 . . ?
O10 C71 H71B 110.6 . . ?
C70 C71 H71B 110.6 . . ?
H71A C71 H71B 108.8 . . ?
C72 O10 C71 113.3(7) . . ?
O10 C72 C73 106.2(8) . . ?
O10 C72 H72A 110.5 . . ?
C73 C72 H72A 110.5 . . ?
O10 C72 H72B 110.5 . . ?
C73 C72 H72B 110.5 . . ?
H72A C72 H72B 108.7 . . ?
O11 C73 C72 105.9(8) . . ?
O11 C73 H73A 110.6 . . ?
C72 C73 H73A 110.6 . . ?
O11 C73 H73B 110.6 . . ?
C72 C73 H73B 110.6 . . ?
H73A C73 H73B 108.7 . . ?
C74 O11 C73 117.2(7) . . ?
O11 C74 C75 124.6(8) . . ?
O11 C74 C79 114.9(8) . . ?
C75 C74 C79 120.5(8) . . ?
C74 C75 C76 119.9(7) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
O12 C76 C77 120.3(7) . . ?
O12 C76 C75 120.1(7) . . ?
C77 C76 C75 119.6(8) . . ?
C78 C77 C76 119.5(8) . . ?
C78 C77 H77 120.3 . . ?
C76 C77 H77 120.3 . . ?
C77 C78 C79 122.0(8) . . ?
C77 C78 H78 119.0 . . ?
C79 C78 H78 119.0 . . ?
C78 C79 C74 118.5(9) . . ?
C78 C79 H79 120.8 . . ?
C74 C79 H79 120.8 . . ?
C76 O12 Sn1 121.6(5) . . ?
Cl1 C80 Cl2 94.6(13) . . ?
Cl1 C80 H80A 112.8 . . ?
Cl2 C80 H80A 112.8 . . ?
Cl1 C80 H80B 112.8 . . ?
Cl2 C80 H80B 112.8 . . ?
H80A C80 H80B 110.3 . . ?
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
Sn1 O3 2.039(7) . ?
Sn1 O12 2.050(6) . ?
Sn1 N3 2.083(6) . ?
Sn1 N2 2.087(6) . ?
Sn1 N1 2.099(6) . ?
Sn1 N4 2.109(6) . ?
Pd1 N8 1.918(6) . ?
Pd1 N6 2.003(6) . ?
Pd1 N9 2.038(8) . ?
Pd1 N7 2.051(9) . ?
N1 C1 1.369(8) . ?
N1 C4 1.381(10) . ?
C1 C20 1.410(10) . ?
C1 C2 1.443(11) . ?
C2 C3 1.364(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.428(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(9) . ?
C5 C6 1.417(10) . ?
C5 C21 1.495(11) . ?
C6 N2 1.369(9) . ?
C6 C7 1.438(9) . ?
C7 C8 1.357(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.430(10) . ?
C8 H8 0.9500 . ?
C9 N2 1.382(8) . ?
C9 C10 1.409(11) . ?
C10 C11 1.424(10) . ?
C10 C28 1.510(9) . ?
C11 N3 1.381(8) . ?
C11 C12 1.453(11) . ?
C12 C13 1.341(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.443(10) . ?
C13 H13 0.9500 . ?
C14 N3 1.360(10) . ?
C14 C15 1.428(9) . ?
C15 C16 1.400(10) . ?
C15 C35 1.500(10) . ?
C16 N4 1.387(9) . ?
C16 C17 1.441(9) . ?
C17 C18 1.360(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.425(10) . ?
C18 H18 0.9500 . ?
C19 N4 1.377(8) . ?
C19 C20 1.402(11) . ?
C20 C42 1.497(9) . ?
C21 C26 1.387(13) . ?
C21 C22 1.413(12) . ?
C22 C23 1.376(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(13) . ?
C23 H23 0.9500 . ?
C24 O1 1.358(10) . ?
C24 C25 1.382(13) . ?
C25 C26 1.392(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O1 C27 1.399(13) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.368(12) . ?
C28 C29 1.376(12) . ?
C29 C30 1.404(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.362(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(12) . ?
C31 C34 1.459(10) . ?
C32 C33 1.379(10) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 N5 1.128(11) . ?
C35 C36 1.354(13) . ?
C35 C40 1.394(12) . ?
C36 C37 1.413(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.370(13) . ?
C38 O2 1.380(10) . ?
C39 C40 1.381(12) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
O2 C41 1.419(14) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.392(12) . ?
C42 C47 1.403(11) . ?
C43 C44 1.388(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(12) . ?
C45 C48 1.443(10) . ?
C46 C47 1.392(10) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 N6 1.137(10) . ?
O3 C49 1.347(10) . ?
C49 C54 1.391(10) . ?
C49 C50 1.396(11) . ?
C50 C51 1.397(14) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.364(12) . ?
C53 O4 1.378(9) . ?
C54 H54 0.9500 . ?
O4 C55 1.418(10) . ?
C55 C56 1.499(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O5 1.404(12) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O5 C57 1.403(11) . ?
C57 C58 1.504(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O6 1.415(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O6 C59 1.425(10) . ?
C59 C60 1.528(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 N7 1.447(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
N7 C61 1.357(10) . ?
C61 O7 1.211(11) . ?
C61 C62 1.525(13) . ?
C62 N8 1.326(12) . ?
C62 C63 1.386(10) . ?
C63 C64 1.401(14) . ?
C63 H63 0.9500 . ?
C64 C65 1.367(14) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(11) . ?
C65 H65 0.9500 . ?
C66 N8 1.339(12) . ?
C66 C67 1.507(14) . ?
C67 O8 1.226(12) . ?
C67 N9 1.358(11) . ?
N9 C68 1.449(12) . ?
C68 C69 1.527(16) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 O9 1.439(12) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
O9 C70 1.404(11) . ?
C70 C71 1.497(14) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 O10 1.430(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
O10 C72 1.416(12) . ?
C72 C73 1.510(12) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 O11 1.423(11) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
O11 C74 1.387(10) . ?
C74 C75 1.391(13) . ?
C74 C79 1.399(12) . ?
C75 C76 1.400(11) . ?
C75 H75 0.9500 . ?
C76 O12 1.355(10) . ?
C76 C77 1.395(12) . ?
C77 C78 1.379(13) . ?
C77 H77 0.9500 . ?
C78 C79 1.383(13) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 Cl1 1.721(19) . ?
C80 Cl2 1.78(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
