#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:15:41 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178620 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/31/4073172.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_4073172
loop_
_publ_author_name
'Song, Li-Cheng'
'Tang, Ming-Yi'
'Mei, Shu-Zhen'
'Huang, Jin-Hua'
'Hu, Qing-Mei'
_publ_section_title
;
 The Active Site Model for Iron-Only Hydrogenases Coordinatively Bonded to
 a Metalloporphyrin Photosensitizer
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1575
_journal_paper_doi               10.1021/om070133u
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C70 H44 Cl4 Fe2 N6 O7 S2 Zn'
_chemical_formula_sum            'C70 H44 Cl4 Fe2 N6 O7 S2 Zn'
_chemical_formula_weight         1464.10
_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                94.493(4)
_cell_angle_beta                 98.338(4)
_cell_angle_gamma                107.800(4)
_cell_formula_units_Z            2
_cell_length_a                   11.076(3)
_cell_length_b                   11.521(3)
_cell_length_c                   27.595(7)
_cell_measurement_reflns_used    5557
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      1.5
_cell_volume                     3289.1(15)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25898
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.9184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         12850
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0933P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1955
_reflns_number_gt                6966
_reflns_number_total             12850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070133usi20070210_110733.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        3289.0(15)
_cod_database_code               4073172
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
Zn1 Zn 0.45717(5) 0.66576(5) 0.33539(2) 0.04164(19) Uani 1 1 d . . .
Fe1 Fe 0.77344(8) 0.71886(8) 0.03499(3) 0.0689(3) Uani 1 1 d . . .
Fe2 Fe 1.00811(9) 0.74139(9) 0.05899(4) 0.0739(3) Uani 1 1 d . . .
S1 S 0.88736(14) 0.78551(13) 0.11169(6) 0.0625(4) Uani 1 1 d . . .
S2 S 0.84910(18) 0.55934(15) 0.03959(7) 0.0791(5) Uani 1 1 d . . .
O1 O 0.5045(5) 0.6179(6) 0.0479(3) 0.132(2) Uani 1 1 d . . .
O2 O 0.7898(6) 0.9749(5) 0.0277(2) 0.1068(17) Uani 1 1 d . . .
O3 O 0.7393(7) 0.6662(7) -0.0725(2) 0.140(2) Uani 1 1 d . . .
O4 O 1.2023(7) 0.6679(9) 0.1207(3) 0.184(4) Uani 1 1 d . . .
O5 O 1.1343(6) 1.0093(6) 0.0711(3) 0.142(3) Uani 1 1 d . . .
O6 O 1.0763(6) 0.7076(5) -0.0382(2) 0.126(2) Uani 1 1 d . . .
O7 O 0.5686(5) 0.4094(5) 0.1099(2) 0.1080(19) Uani 1 1 d . . .
N1 N 0.7668(5) 0.5492(4) 0.13055(18) 0.0655(13) Uani 1 1 d . . .
N2 N 0.5102(4) 0.6084(3) 0.26573(17) 0.0472(10) Uani 1 1 d . . .
N3 N 0.3036(3) 0.7141(3) 0.30417(15) 0.0437(10) Uani 1 1 d . . .
N4 N 0.3316(3) 0.5059(3) 0.35179(16) 0.0455(10) Uani 1 1 d . . .
N5 N 0.6020(3) 0.6349(3) 0.38268(15) 0.0446(10) Uani 1 1 d . . .
N6 N 0.5720(3) 0.8474(3) 0.34118(16) 0.0442(10) Uani 1 1 d . . .
C1 C 0.6096(7) 0.6575(7) 0.0429(3) 0.089(2) Uani 1 1 d . . .
C2 C 0.7818(7) 0.8751(7) 0.0304(3) 0.0797(19) Uani 1 1 d . . .
C3 C 0.7507(7) 0.6865(7) -0.0304(3) 0.096(2) Uani 1 1 d . . .
C4 C 1.1288(9) 0.7009(9) 0.0969(4) 0.117(3) Uani 1 1 d . . .
C5 C 1.0885(7) 0.9053(8) 0.0658(3) 0.094(2) Uani 1 1 d . . .
C6 C 1.0526(7) 0.7207(7) 0.0008(3) 0.091(2) Uani 1 1 d . . .
C7 C 0.8175(7) 0.4868(6) 0.0953(3) 0.083(2) Uani 1 1 d . . .
H7A H 0.7572 0.4045 0.0852 0.100 Uiso 1 1 calc R . .
H7B H 0.8973 0.4787 0.1119 0.100 Uiso 1 1 calc R . .
C8 C 0.8489(6) 0.6686(5) 0.1530(2) 0.0660(16) Uani 1 1 d . . .
H8A H 0.9290 0.6609 0.1696 0.079 Uiso 1 1 calc R . .
H8B H 0.8082 0.6975 0.1782 0.079 Uiso 1 1 calc R . .
C9 C 0.6432(7) 0.4975(6) 0.1371(3) 0.0736(18) Uani 1 1 d . . .
C10 C 0.6246(5) 0.5899(5) 0.2688(2) 0.0548(14) Uani 1 1 d . . .
H10 H 0.6733 0.5963 0.2999 0.066 Uiso 1 1 calc R . .
C11 C 0.6730(5) 0.5618(5) 0.2280(2) 0.0586(15) Uani 1 1 d . . .
H11 H 0.7543 0.5528 0.2317 0.070 Uiso 1 1 calc R . .
C12 C 0.6009(6) 0.5470(5) 0.1815(2) 0.0590(15) Uani 1 1 d . . .
C13 C 0.4809(5) 0.5638(5) 0.1781(2) 0.0640(16) Uani 1 1 d . . .
H13 H 0.4282 0.5539 0.1475 0.077 Uiso 1 1 calc R . .
C14 C 0.4422(5) 0.5957(5) 0.2210(2) 0.0591(14) Uani 1 1 d . . .
H14 H 0.3630 0.6091 0.2184 0.071 Uiso 1 1 calc R . .
C15 C 0.1777(4) 0.6379(4) 0.2924(2) 0.0469(12) Uani 1 1 d . . .
C16 C 0.1020(5) 0.7002(5) 0.2651(2) 0.0568(14) Uani 1 1 d . . .
H16 H 0.0138 0.6690 0.2532 0.068 Uiso 1 1 calc R . .
C17 C 0.1805(5) 0.8118(4) 0.2595(2) 0.0554(14) Uani 1 1 d . . .
H17 H 0.1579 0.8709 0.2426 0.066 Uiso 1 1 calc R . .
C18 C 0.3067(4) 0.8209(4) 0.2852(2) 0.0462(12) Uani 1 1 d . . .
C19 C 0.4176(4) 0.9250(4) 0.2905(2) 0.0466(12) Uani 1 1 d . . .
C20 C 0.5381(4) 0.9371(4) 0.3179(2) 0.0456(12) Uani 1 1 d . . .
C21 C 0.6501(5) 1.0443(4) 0.3234(2) 0.0565(15) Uani 1 1 d . . .
H21 H 0.6530 1.1181 0.3114 0.068 Uiso 1 1 calc R . .
C22 C 0.7488(5) 1.0190(4) 0.3486(2) 0.0556(14) Uani 1 1 d . . .
H22 H 0.8333 1.0717 0.3571 0.067 Uiso 1 1 calc R . .
C23 C 0.7013(4) 0.8956(4) 0.36054(19) 0.0447(12) Uani 1 1 d . . .
C24 C 0.7751(4) 0.8309(4) 0.38451(19) 0.0454(12) Uani 1 1 d . . .
C25 C 0.7282(4) 0.7111(4) 0.39688(19) 0.0455(12) Uani 1 1 d . . .
C26 C 0.8007(5) 0.6544(5) 0.4279(2) 0.0555(14) Uani 1 1 d . . .
H26 H 0.8877 0.6873 0.4416 0.067 Uiso 1 1 calc R . .
C27 C 0.7203(5) 0.5443(5) 0.4338(2) 0.0545(14) Uani 1 1 d . . .
H27 H 0.7415 0.4876 0.4526 0.065 Uiso 1 1 calc R . .
C28 C 0.5950(4) 0.5303(4) 0.40545(19) 0.0448(12) Uani 1 1 d . . .
C29 C 0.4840(4) 0.4301(4) 0.40400(19) 0.0430(11) Uani 1 1 d . . .
C30 C 0.3629(4) 0.4197(4) 0.37800(19) 0.0431(12) Uani 1 1 d . . .
C31 C 0.2482(5) 0.3148(5) 0.3741(2) 0.0558(14) Uani 1 1 d . . .
H31 H 0.2432 0.2436 0.3886 0.067 Uiso 1 1 calc R . .
C32 C 0.1506(5) 0.3371(4) 0.3464(2) 0.0559(15) Uani 1 1 d . . .
H32 H 0.0661 0.2847 0.3379 0.067 Uiso 1 1 calc R . .
C33 C 0.2017(4) 0.4586(4) 0.33214(19) 0.0443(12) Uani 1 1 d . . .
C34 C 0.1305(4) 0.5190(4) 0.3048(2) 0.0472(12) Uani 1 1 d . . .
C35 C -0.0112(4) 0.4514(5) 0.2882(2) 0.0546(14) Uani 1 1 d . . .
C36 C -0.0944(5) 0.4483(5) 0.3215(3) 0.0690(18) Uani 1 1 d . . .
H36 H -0.0639 0.4912 0.3531 0.083 Uiso 1 1 calc R . .
C37 C -0.2251(6) 0.3796(7) 0.3068(4) 0.093(3) Uani 1 1 d . . .
H37 H -0.2819 0.3766 0.3287 0.112 Uiso 1 1 calc R . .
C38 C -0.2692(7) 0.3169(6) 0.2601(4) 0.101(3) Uani 1 1 d . . .
H38 H -0.3558 0.2707 0.2507 0.121 Uiso 1 1 calc R . .
C39 C -0.1875(7) 0.3214(6) 0.2271(4) 0.099(3) Uani 1 1 d . . .
H39 H -0.2183 0.2799 0.1953 0.118 Uiso 1 1 calc R . .
C40 C -0.0583(6) 0.3887(5) 0.2417(3) 0.0764(19) Uani 1 1 d . . .
H40 H -0.0024 0.3914 0.2194 0.092 Uiso 1 1 calc R . .
C41 C 0.4030(4) 1.0312(4) 0.2652(2) 0.0476(13) Uani 1 1 d . . .
C42 C 0.3872(5) 1.1327(5) 0.2894(2) 0.0612(15) Uani 1 1 d . . .
H42 H 0.3861 1.1368 0.3231 0.073 Uiso 1 1 calc R . .
C43 C 0.3729(6) 1.2296(5) 0.2647(3) 0.0756(19) Uani 1 1 d . . .
H43 H 0.3630 1.2975 0.2821 0.091 Uiso 1 1 calc R . .
C44 C 0.3730(6) 1.2263(6) 0.2157(3) 0.077(2) Uani 1 1 d . . .
H44 H 0.3628 1.2909 0.1991 0.093 Uiso 1 1 calc R . .
C45 C 0.3885(8) 1.1261(7) 0.1910(3) 0.094(2) Uani 1 1 d . . .
H45 H 0.3897 1.1228 0.1573 0.113 Uiso 1 1 calc R . .
C46 C 0.4023(7) 1.0301(6) 0.2151(3) 0.082(2) Uani 1 1 d . . .
H46 H 0.4114 0.9624 0.1972 0.098 Uiso 1 1 calc R . .
C47 C 0.9180(4) 0.8934(4) 0.3989(2) 0.0476(12) Uani 1 1 d . . .
C48 C 1.0009(5) 0.8437(5) 0.3772(2) 0.0617(15) Uani 1 1 d . . .
H48 H 0.9670 0.7739 0.3539 0.074 Uiso 1 1 calc R . .
C49 C 1.1332(5) 0.8978(6) 0.3901(3) 0.078(2) Uani 1 1 d . . .
H49 H 1.1879 0.8642 0.3757 0.094 Uiso 1 1 calc R . .
C50 C 1.1828(6) 0.9997(6) 0.4238(3) 0.0757(19) Uani 1 1 d . . .
H50 H 1.2717 1.0358 0.4324 0.091 Uiso 1 1 calc R . .
C51 C 1.1037(6) 1.0503(5) 0.4455(3) 0.0722(18) Uani 1 1 d . . .
H51 H 1.1389 1.1206 0.4685 0.087 Uiso 1 1 calc R . .
C52 C 0.9707(5) 0.9964(5) 0.4333(2) 0.0598(15) Uani 1 1 d . . .
H52 H 0.9172 1.0303 0.4484 0.072 Uiso 1 1 calc R . .
C53 C 0.4970(4) 0.3315(4) 0.43370(19) 0.0435(12) Uani 1 1 d . . .
C54 C 0.5571(5) 0.2486(5) 0.4203(2) 0.0611(15) Uani 1 1 d . . .
H54 H 0.5858 0.2502 0.3902 0.073 Uiso 1 1 calc R . .
C55 C 0.5759(6) 0.1628(5) 0.4506(3) 0.0751(19) Uani 1 1 d . . .
H55 H 0.6161 0.1071 0.4409 0.090 Uiso 1 1 calc R . .
C56 C 0.5341(6) 0.1615(6) 0.4951(3) 0.0744(19) Uani 1 1 d . . .
H56 H 0.5480 0.1057 0.5161 0.089 Uiso 1 1 calc R . .
C57 C 0.4730(7) 0.2403(5) 0.5087(2) 0.0744(19) Uani 1 1 d . . .
H57 H 0.4437 0.2375 0.5386 0.089 Uiso 1 1 calc R . .
C58 C 0.4540(5) 0.3245(5) 0.4784(2) 0.0597(15) Uani 1 1 d . . .
H58 H 0.4114 0.3781 0.4881 0.072 Uiso 1 1 calc R . .
Cl1 Cl 1.1502(5) 0.5872(6) 0.4506(3) 0.117(2) Uani 0.50 1 d PD . .
Cl2 Cl 1.0585(5) 0.6986(4) 0.5475(2) 0.1189(18) Uani 0.50 1 d PD . .
C59 C 1.0362(12) 0.5003(7) 0.4812(4) 0.095(6) Uani 0.50 1 d PGD . .
C60 C 0.9952(13) 0.5488(6) 0.5210(4) 0.135(10) Uani 0.50 1 d PGD . .
C61 C 0.9034(10) 0.4723(8) 0.5439(4) 0.087(6) Uani 0.50 1 d PGD . .
H61A H 0.8751 0.5058 0.5714 0.104 Uiso 0.50 1 d PR . .
C62 C 0.8526(9) 0.3474(8) 0.5268(4) 0.108(7) Uani 0.50 1 d PG . .
H62A H 0.7892 0.2946 0.5426 0.129 Uiso 0.50 1 d PR . .
C63 C 0.8936(11) 0.2989(5) 0.4869(4) 0.107(6) Uani 0.50 1 d PG . .
H63A H 0.8585 0.2126 0.4752 0.129 Uiso 0.50 1 d PR . .
C64 C 0.9854(10) 0.3754(7) 0.4641(3) 0.136(11) Uani 0.50 1 d PGD . .
H64A H 1.0137 0.3419 0.4366 0.163 Uiso 0.50 1 d PR . .
Cl3 Cl 0.9438(6) 0.1545(7) 0.1400(2) 0.1718(16) Uani 0.601(4) 1 d PDU A 1
Cl4 Cl 0.6688(4) -0.0210(6) 0.14151(19) 0.175(3) Uani 0.601(4) 1 d PDU A 1
C65 C 0.9179(7) 0.0698(8) 0.1878(3) 0.104(5) Uani 0.601(4) 1 d PGDU A 1
C66 C 0.7965(6) -0.0138(8) 0.1871(3) 0.100(9) Uani 0.601(4) 1 d PGDU A 1
C67 C 0.7747(7) -0.0841(8) 0.2256(3) 0.110(5) Uani 0.601(4) 1 d PGDU A 1
H67A H 0.6935 -0.1401 0.2251 0.132 Uiso 0.601(4) 1 calc PR A 1
C68 C 0.8742(10) -0.0708(9) 0.2648(3) 0.1718(16) Uani 0.601(4) 1 d PGU A 1
H68A H 0.8595 -0.1178 0.2905 0.206 Uiso 0.601(4) 1 calc PR A 1
C69 C 0.9955(8) 0.0129(9) 0.2655(3) 0.108(5) Uani 0.601(4) 1 d PGU A 1
H69A H 1.0620 0.0218 0.2917 0.129 Uiso 0.601(4) 1 calc PR A 1
C70 C 1.0173(6) 0.0832(8) 0.2270(3) 0.093(4) Uani 0.601(4) 1 d PGDU A 1
H70A H 1.0985 0.1391 0.2275 0.112 Uiso 0.601(4) 1 calc PR A 1
Cl5 Cl 0.5979(7) 0.1185(6) -0.0582(3) 0.162(3) Uani 0.50 1 d PDU . .
Cl6 Cl 0.4791(7) -0.1636(5) -0.0539(3) 0.1179(17) Uani 0.50 1 d PDU . .
C71 C 0.5376(17) 0.0711(7) -0.0085(4) 0.251(19) Uani 0.50 1 d PGDU . .
C72 C 0.4800(12) -0.0534(7) -0.0063(3) 0.098(5) Uani 0.50 1 d PGDU . .
C73 C 0.4260(12) -0.0914(9) 0.0345(4) 0.107(6) Uani 0.50 1 d PGDU . .
H73A H 0.3862 -0.1774 0.0360 0.128 Uiso 0.50 1 d PR . .
C74 C 0.4298(16) -0.0049(13) 0.0732(4) 0.199(12) Uani 0.50 1 d PGU . .
H74A H 0.3925 -0.0312 0.1015 0.239 Uiso 0.50 1 d PR . .
C75 C 0.4875(16) 0.1196(12) 0.0711(4) 0.180(17) Uani 0.50 1 d PGU . .
H75A H 0.4900 0.1793 0.0979 0.216 Uiso 0.50 1 d PR . .
C76 C 0.5414(17) 0.1576(8) 0.0303(5) 0.134(10) Uani 0.50 1 d PGDU . .
H76A H 0.5812 0.2436 0.0288 0.161 Uiso 0.50 1 d PR . .
Cl7 Cl 0.6574(6) -0.1192(6) 0.1985(3) 0.150(3) Uani 0.399(4) 1 d PDU A 2
Cl8 Cl 0.9212(9) -0.0633(8) 0.2625(3) 0.1718(16) Uani 0.399(4) 1 d PDU A 2
C77 C 0.7875(8) -0.0038(12) 0.1855(5) 0.109(16) Uani 0.399(4) 1 d PGDU A 2
C78 C 0.9081(8) 0.0175(13) 0.2141(4) 0.099(6) Uani 0.399(4) 1 d PGDU A 2
C79 C 1.0170(8) 0.0973(12) 0.2010(5) 0.122(9) Uani 0.399(4) 1 d PGDU A 2
H79A H 1.0976 0.1116 0.2202 0.146 Uiso 0.399(4) 1 calc PR A 2
C80 C 1.0053(11) 0.1558(14) 0.1592(6) 0.092(7) Uani 0.399(4) 1 d PGU A 2
H80A H 1.0781 0.2092 0.1504 0.111 Uiso 0.399(4) 1 calc PR A 2
C81 C 0.8847(13) 0.1345(14) 0.1305(5) 0.1718(16) Uani 0.399(4) 1 d PGU A 2
H81A H 0.8769 0.1736 0.1026 0.206 Uiso 0.399(4) 1 calc PR A 2
C82 C 0.7758(10) 0.0547(12) 0.1437(4) 0.114(7) Uani 0.399(4) 1 d PGDU A 2
H82A H 0.6951 0.0404 0.1245 0.137 Uiso 0.399(4) 1 calc PR A 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
N3 Zn1 N5 165.79(16) . .
N3 Zn1 N4 89.67(15) . .
N5 Zn1 N4 88.33(15) . .
N3 Zn1 N6 89.09(15) . .
N5 Zn1 N6 88.24(15) . .
N4 Zn1 N6 160.98(16) . .
N3 Zn1 N2 96.58(16) . .
N5 Zn1 N2 97.55(16) . .
N4 Zn1 N2 103.98(15) . .
N6 Zn1 N2 95.01(15) . .
C3 Fe1 C1 99.0(4) . .
C3 Fe1 C2 90.9(4) . .
C1 Fe1 C2 99.4(3) . .
C3 Fe1 S1 155.8(3) . .
C1 Fe1 S1 105.2(3) . .
C2 Fe1 S1 86.8(2) . .
C3 Fe1 S2 87.6(3) . .
C1 Fe1 S2 104.2(3) . .
C2 Fe1 S2 156.2(2) . .
S1 Fe1 S2 84.95(7) . .
C3 Fe1 Fe2 101.2(3) . .
C1 Fe1 Fe2 150.8(3) . .
C2 Fe1 Fe2 101.1(2) . .
S1 Fe1 Fe2 55.85(5) . .
S2 Fe1 Fe2 56.17(6) . .
C6 Fe2 C4 100.0(4) . .
C6 Fe2 C5 91.8(3) . .
C4 Fe2 C5 98.2(4) . .
C6 Fe2 S1 155.9(3) . .
C4 Fe2 S1 104.1(3) . .
C5 Fe2 S1 85.7(2) . .
C6 Fe2 S2 89.5(2) . .
C4 Fe2 S2 101.6(3) . .
C5 Fe2 S2 159.6(3) . .
S1 Fe2 S2 84.84(6) . .
C6 Fe2 Fe1 101.8(3) . .
C4 Fe2 Fe1 148.1(3) . .
C5 Fe2 Fe1 104.0(3) . .
S1 Fe2 Fe1 55.97(5) . .
S2 Fe2 Fe1 55.87(6) . .
C8 S1 Fe2 111.2(2) . .
C8 S1 Fe1 112.1(2) . .
Fe2 S1 Fe1 68.18(6) . .
C7 S2 Fe1 111.4(2) . .
C7 S2 Fe2 110.6(2) . .
Fe1 S2 Fe2 67.96(6) . .
C9 N1 C8 124.5(5) . .
C9 N1 C7 119.2(5) . .
C8 N1 C7 116.0(5) . .
C14 N2 C10 117.0(5) . .
C14 N2 Zn1 126.0(4) . .
C10 N2 Zn1 116.9(4) . .
C18 N3 C15 106.4(4) . .
C18 N3 Zn1 127.3(3) . .
C15 N3 Zn1 125.8(3) . .
C30 N4 C33 107.3(4) . .
C30 N4 Zn1 127.1(3) . .
C33 N4 Zn1 125.1(3) . .
C25 N5 C28 105.5(4) . .
C25 N5 Zn1 127.5(3) . .
C28 N5 Zn1 127.0(3) . .
C23 N6 C20 106.9(4) . .
C23 N6 Zn1 127.0(3) . .
C20 N6 Zn1 125.2(3) . .
O1 C1 Fe1 179.9(10) . .
O2 C2 Fe1 178.6(7) . .
O3 C3 Fe1 178.3(8) . .
O4 C4 Fe2 176.1(11) . .
O5 C5 Fe2 176.6(7) . .
O6 C6 Fe2 176.9(8) . .
N1 C7 S2 116.5(4) . .
N1 C7 H7A 108.2 . .
S2 C7 H7A 108.2 . .
N1 C7 H7B 108.2 . .
S2 C7 H7B 108.2 . .
H7A C7 H7B 107.3 . .
N1 C8 S1 116.2(4) . .
N1 C8 H8A 108.2 . .
S1 C8 H8A 108.2 . .
N1 C8 H8B 108.2 . .
S1 C8 H8B 108.2 . .
H8A C8 H8B 107.4 . .
O7 C9 N1 122.2(6) . .
O7 C9 C12 119.1(6) . .
N1 C9 C12 118.6(6) . .
N2 C10 C11 122.8(6) . .
N2 C10 H10 118.6 . .
C11 C10 H10 118.6 . .
C10 C11 C12 119.9(5) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C11 C12 C13 117.6(5) . .
C11 C12 C9 120.5(6) . .
C13 C12 C9 121.4(6) . .
C14 C13 C12 118.3(6) . .
C14 C13 H13 120.8 . .
C12 C13 H13 120.8 . .
N2 C14 C13 124.3(5) . .
N2 C14 H14 117.9 . .
C13 C14 H14 117.9 . .
N3 C15 C34 125.9(5) . .
N3 C15 C16 109.0(4) . .
C34 C15 C16 125.2(4) . .
C17 C16 C15 108.3(4) . .
C17 C16 H16 125.8 . .
C15 C16 H16 125.8 . .
C16 C17 C18 106.0(5) . .
C16 C17 H17 127.0 . .
C18 C17 H17 127.0 . .
N3 C18 C19 124.6(5) . .
N3 C18 C17 110.3(4) . .
C19 C18 C17 125.1(5) . .
C20 C19 C18 125.3(5) . .
C20 C19 C41 118.0(4) . .
C18 C19 C41 116.7(4) . .
N6 C20 C19 126.3(4) . .
N6 C20 C21 108.8(4) . .
C19 C20 C21 124.8(5) . .
C22 C21 C20 107.9(5) . .
C22 C21 H21 126.1 . .
C20 C21 H21 126.1 . .
C21 C22 C23 107.7(4) . .
C21 C22 H22 126.2 . .
C23 C22 H22 126.2 . .
N6 C23 C24 124.9(4) . .
N6 C23 C22 108.8(4) . .
C24 C23 C22 126.1(4) . .
C23 C24 C25 126.0(4) . .
C23 C24 C47 118.0(4) . .
C25 C24 C47 115.9(4) . .
N5 C25 C24 124.3(5) . .
N5 C25 C26 110.6(4) . .
C24 C25 C26 125.1(4) . .
C27 C26 C25 107.5(4) . .
C27 C26 H26 126.3 . .
C25 C26 H26 126.3 . .
C26 C27 C28 107.5(5) . .
C26 C27 H27 126.2 . .
C28 C27 H27 126.2 . .
N5 C28 C29 126.1(4) . .
N5 C28 C27 109.0(4) . .
C29 C28 C27 124.8(5) . .
C30 C29 C28 124.3(4) . .
C30 C29 C53 118.6(4) . .
C28 C29 C53 117.1(4) . .
N4 C30 C29 126.3(4) . .
N4 C30 C31 108.3(4) . .
C29 C30 C31 125.3(4) . .
C32 C31 C30 108.7(5) . .
C32 C31 H31 125.6 . .
C30 C31 H31 125.6 . .
C31 C32 C33 106.8(4) . .
C31 C32 H32 126.6 . .
C33 C32 H32 126.6 . .
N4 C33 C34 125.7(4) . .
N4 C33 C32 108.9(4) . .
C34 C33 C32 125.4(4) . .
C33 C34 C15 125.9(4) . .
C33 C34 C35 116.8(4) . .
C15 C34 C35 117.3(5) . .
C40 C35 C36 119.5(5) . .
C40 C35 C34 121.2(5) . .
C36 C35 C34 119.3(5) . .
C35 C36 C37 119.1(7) . .
C35 C36 H36 120.4 . .
C37 C36 H36 120.4 . .
C38 C37 C36 120.0(7) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C39 C38 C37 120.8(7) . .
C39 C38 H38 119.6 . .
C37 C38 H38 119.6 . .
C38 C39 C40 119.2(8) . .
C38 C39 H39 120.4 . .
C40 C39 H39 120.4 . .
C35 C40 C39 121.4(7) . .
C35 C40 H40 119.3 . .
C39 C40 H40 119.3 . .
C42 C41 C46 116.4(5) . .
C42 C41 C19 122.9(5) . .
C46 C41 C19 120.7(5) . .
C41 C42 C43 121.5(6) . .
C41 C42 H42 119.3 . .
C43 C42 H42 119.3 . .
C44 C43 C42 120.9(6) . .
C44 C43 H43 119.6 . .
C42 C43 H43 119.6 . .
C43 C44 C45 118.4(6) . .
C43 C44 H44 120.8 . .
C45 C44 H44 120.8 . .
C44 C45 C46 121.0(7) . .
C44 C45 H45 119.5 . .
C46 C45 H45 119.5 . .
C45 C46 C41 121.8(6) . .
C45 C46 H46 119.1 . .
C41 C46 H46 119.1 . .
C52 C47 C48 118.6(5) . .
C52 C47 C24 122.6(5) . .
C48 C47 C24 118.8(4) . .
C49 C48 C47 120.4(5) . .
C49 C48 H48 119.8 . .
C47 C48 H48 119.8 . .
C50 C49 C48 119.9(6) . .
C50 C49 H49 120.1 . .
C48 C49 H49 120.1 . .
C49 C50 C51 120.8(5) . .
C49 C50 H50 119.6 . .
C51 C50 H50 119.6 . .
C50 C51 C52 120.0(6) . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C47 C52 C51 120.3(6) . .
C47 C52 H52 119.8 . .
C51 C52 H52 119.8 . .
C54 C53 C58 117.3(5) . .
C54 C53 C29 122.9(5) . .
C58 C53 C29 119.7(5) . .
C53 C54 C55 121.5(6) . .
C53 C54 H54 119.2 . .
C55 C54 H54 119.2 . .
C56 C55 C54 118.9(6) . .
C56 C55 H55 120.5 . .
C54 C55 H55 120.5 . .
C57 C56 C55 120.7(6) . .
C57 C56 H56 119.7 . .
C55 C56 H56 119.7 . .
C56 C57 C58 120.1(6) . .
C56 C57 H57 120.0 . .
C58 C57 H57 120.0 . .
C57 C58 C53 121.5(6) . .
C57 C58 H58 119.3 . .
C53 C58 H58 119.3 . .
C61 Cl1 C62 104.8(13) 2_766 2_766
C61 Cl1 C59 22.3(11) 2_766 .
C62 Cl1 C59 82.7(6) 2_766 .
C61 Cl1 C60 12.0(7) 2_766 2_766
C62 Cl1 C60 93.0(7) 2_766 2_766
C59 Cl1 C60 10.4(4) . 2_766
C64 Cl2 C63 86.6(11) 2_766 2_766
C64 Cl2 C60 10.2(15) 2_766 .
C63 Cl2 C60 78.6(4) 2_766 .
C64 Cl2 C59 6.4(13) 2_766 2_766
C63 Cl2 C59 84.3(5) 2_766 2_766
C60 Cl2 C59 5.7(4) . 2_766
C60 C59 C61 119(2) 2_766 2_766
C60 C59 C60 100.5(15) 2_766 .
C61 C59 C60 140.6(12) 2_766 .
C60 C59 C64 19.7(15) 2_766 .
C61 C59 C64 99.4(12) 2_766 .
C60 C59 C64 120.0 . .
C60 C59 C59 77.3(14) 2_766 2_766
C61 C59 C59 163.5(16) 2_766 2_766
C60 C59 C59 23.1(4) . 2_766
C64 C59 C59 96.9(4) . 2_766
C60 C59 Cl1 135.9(16) 2_766 .
C61 C59 Cl1 17.1(8) 2_766 .
C60 C59 Cl1 123.6(4) . .
C64 C59 Cl1 116.4(4) . .
C59 C59 Cl1 146.7(7) 2_766 .
C60 C59 C62 166(2) 2_766 2_766
C61 C59 C62 47.5(5) 2_766 2_766
C60 C59 C62 93.1(8) . 2_766
C64 C59 C62 146.9(8) . 2_766
C59 C59 C62 116.2(11) 2_766 2_766
Cl1 C59 C62 30.5(5) . 2_766
C60 C59 Cl2 17.7(13) 2_766 2_766
C61 C59 Cl2 101.0(11) 2_766 2_766
C60 C59 Cl2 118.2(3) . 2_766
C64 C59 Cl2 3.9(4) . 2_766
C59 C59 Cl2 95.0(5) 2_766 2_766
Cl1 C59 Cl2 118.2(4) . 2_766
C62 C59 Cl2 148.4(8) 2_766 2_766
C59 C60 C64 148(3) 2_766 2_766
C59 C60 C61 40.6(15) 2_766 .
C64 C60 C61 107.8(13) 2_766 .
C59 C60 C59 79.5(15) 2_766 .
C64 C60 C59 132.2(13) 2_766 .
C61 C60 C59 120.0 . .
C59 C60 C60 59.3(13) 2_766 2_766
C64 C60 C60 152.3(15) 2_766 2_766
C61 C60 C60 99.8(5) . 2_766
C59 C60 C60 20.3(5) . 2_766
C59 C60 Cl2 156.5(17) 2_766 .
C64 C60 Cl2 9.9(15) 2_766 .
C61 C60 Cl2 116.0(4) . .
C59 C60 Cl2 123.9(4) . .
C60 C60 Cl2 144.1(6) 2_766 .
C59 C60 C63 166(2) 2_766 2_766
C64 C60 C63 45.4(6) 2_766 2_766
C61 C60 C63 153.1(8) . 2_766
C59 C60 C63 86.9(8) . 2_766
C60 C60 C63 107.1(8) 2_766 2_766
Cl2 C60 C63 37.3(5) . 2_766
C59 C60 Cl1 33.7(13) 2_766 2_766
C64 C60 Cl1 114.5(14) 2_766 2_766
C61 C60 Cl1 6.8(3) . 2_766
C59 C60 Cl1 113.2(3) . 2_766
C60 C60 Cl1 93.0(4) 2_766 2_766
Cl2 C60 Cl1 122.8(5) . 2_766
C63 C60 Cl1 159.8(9) 2_766 2_766
Cl1 C61 C59 140.5(13) 2_766 2_766
Cl1 C61 C62 41.4(9) 2_766 .
C59 C61 C62 99.4(6) 2_766 .
Cl1 C61 C60 161.2(9) 2_766 .
C59 C61 C60 20.7(6) 2_766 .
C62 C61 C60 120.0 . .
Cl1 C61 C64 171.1(14) 2_766 2_766
C59 C61 C64 47.5(5) 2_766 2_766
C62 C61 C64 146.9(5) . 2_766
C60 C61 C64 26.9(5) . 2_766
Cl1 C61 H61A 78.6 2_766 .
C59 C61 H61A 140.6 2_766 .
C62 C61 H61A 120.0 . .
C60 C61 H61A 120.0 . .
C64 C61 H61A 93.1 2_766 .
Cl1 C62 C61 33.8(5) 2_766 .
Cl1 C62 C63 153.7(5) 2_766 .
C61 C62 C63 120.0 . .
Cl1 C62 C59 66.9(5) 2_766 2_766
C61 C62 C59 33.1(4) . 2_766
C63 C62 C59 86.9(4) . 2_766
Cl1 C62 H62A 86.2 2_766 .
C61 C62 H62A 120.0 . .
C63 C62 H62A 120.0 . .
C59 C62 H62A 153.1 2_766 .
Cl2 C63 C64 37.7(4) 2_766 .
Cl2 C63 C62 156.2(5) 2_766 .
C64 C63 C62 120.0 . .
Cl2 C63 C60 64.1(5) 2_766 2_766
C64 C63 C60 26.9(4) . 2_766
C62 C63 C60 93.1(4) . 2_766
Cl2 C63 H63A 82.9 2_766 .
C64 C63 H63A 120.0 . .
C62 C63 H63A 120.0 . .
C60 C63 H63A 146.9 2_766 .
Cl2 C64 C60 159.9(19) 2_766 2_766
Cl2 C64 C63 55.8(8) 2_766 .
C60 C64 C63 107.8(9) 2_766 .
Cl2 C64 C59 169.7(11) 2_766 .
C60 C64 C59 12.3(9) 2_766 .
C63 C64 C59 120.0 . .
Cl2 C64 C61 150.0(11) 2_766 2_766
C60 C64 C61 45.4(9) 2_766 2_766
C63 C64 C61 153.1(6) . 2_766
C59 C64 C61 33.1(6) . 2_766
Cl2 C64 H64A 65.1 2_766 .
C60 C64 H64A 132.2 2_766 .
C63 C64 H64A 120.0 . .
C59 C64 H64A 120.0 . .
C61 C64 H64A 86.9 2_766 .
C66 C65 C70 120.0 . .
C66 C65 Cl3 119.5(4) . .
C70 C65 Cl3 120.5(4) . .
C67 C66 C65 120.0 . .
C67 C66 Cl4 119.5(4) . .
C65 C66 Cl4 120.3(4) . .
C66 C67 C68 120.0 . .
C66 C67 H67A 120.0 . .
C68 C67 H67A 120.0 . .
C67 C68 C69 120.0 . .
C67 C68 H68A 120.0 . .
C69 C68 H68A 120.0 . .
C68 C69 C70 120.0 . .
C68 C69 H69A 120.0 . .
C70 C69 H69A 120.0 . .
C69 C70 C65 120.0 . .
C69 C70 H70A 120.0 . .
C65 C70 H70A 120.0 . .
C73 Cl5 C74 81.2(12) 2_655 2_655
C73 Cl5 C71 6(2) 2_655 .
C74 Cl5 C71 85.3(5) 2_655 .
C73 Cl5 C72 5.2(14) 2_655 2_655
C74 Cl5 C72 84.3(6) 2_655 2_655
C71 Cl5 C72 1.1(6) . 2_655
C76 Cl6 C75 136.5(16) 2_655 2_655
C76 Cl6 C72 38.1(10) 2_655 .
C75 Cl6 C72 98.4(7) 2_655 .
C76 Cl6 C71 24.9(7) 2_655 2_655
C75 Cl6 C71 111.6(9) 2_655 2_655
C72 Cl6 C71 13.3(5) . 2_655
C76 Cl6 C74 111.3(11) 2_655 2_655
C75 Cl6 C74 25.3(5) 2_655 2_655
C72 Cl6 C74 73.1(4) . 2_655
C71 Cl6 C74 86.4(4) 2_655 2_655
C72 C71 C73 170(5) 2_655 2_655
C72 C71 C72 55.3(16) 2_655 .
C73 C71 C72 117.2(13) 2_655 .
C72 C71 C76 64.9(16) 2_655 .
C73 C71 C76 122.7(13) 2_655 .
C72 C71 C76 120.0 . .
C72 C71 Cl5 175(3) 2_655 .
C73 C71 Cl5 5.5(19) 2_655 .
C72 C71 Cl5 120.5(4) . .
C76 C71 Cl5 119.4(4) . .
C72 C71 C71 41.3(13) 2_655 2_655
C73 C71 C71 131.0(15) 2_655 2_655
C72 C71 C71 14.0(4) . 2_655
C76 C71 C71 106.1(4) . 2_655
Cl5 C71 C71 134.5(6) . 2_655
C72 C71 C74 137(2) 2_655 2_655
C73 C71 C74 35.5(7) 2_655 2_655
C72 C71 C74 81.7(7) . 2_655
C76 C71 C74 158.3(7) . 2_655
Cl5 C71 C74 39.0(5) . 2_655
C71 C71 C74 95.6(8) 2_655 2_655
C72 C71 Cl6 52.3(14) 2_655 2_655
C73 C71 Cl6 135.4(13) 2_655 2_655
C72 C71 Cl6 107.3(4) . 2_655
C76 C71 Cl6 12.7(4) . 2_655
Cl5 C71 Cl6 132.1(5) . 2_655
C71 C71 Cl6 93.4(6) 2_655 2_655
C74 C71 Cl6 171.0(8) 2_655 2_655
C71 C72 C72 103.9(17) 2_655 2_655
C71 C72 C76 94(2) 2_655 2_655
C72 C72 C76 161.7(15) 2_655 2_655
C71 C72 C71 124.7(16) 2_655 .
C72 C72 C71 20.8(7) 2_655 .
C76 C72 C71 141.3(11) 2_655 .
C71 C72 C73 6(2) 2_655 .
C72 C72 C73 99.3(7) 2_655 .
C76 C72 C73 98.7(11) 2_655 .
C71 C72 C73 120.0 . .
C71 C72 Cl6 114.4(17) 2_655 .
C72 C72 Cl6 141.1(8) 2_655 .
C76 C72 Cl6 20.8(8) 2_655 .
C71 C72 Cl6 120.5(4) . .
C73 C72 Cl6 119.4(4) . .
C71 C72 C73 148(2) 2_655 2_655
C72 C72 C73 44.4(5) 2_655 2_655
C76 C72 C73 117.6(9) 2_655 2_655
C71 C72 C73 23.7(5) . 2_655
C73 C72 C73 143.7(6) . 2_655
Cl6 C72 C73 96.8(5) . 2_655
C71 C72 C75 137(2) 2_655 2_655
C72 C72 C75 118.9(10) 2_655 2_655
C76 C72 C75 43.1(4) 2_655 2_655
C71 C72 C75 98.3(8) . 2_655
C73 C72 C75 141.7(8) . 2_655
Cl6 C72 C75 22.3(5) . 2_655
C73 C72 C75 74.6(5) 2_655 2_655
C71 C72 Cl5 3.7(18) 2_655 2_655
C72 C72 Cl5 100.7(7) 2_655 2_655
C76 C72 Cl5 97.0(10) 2_655 2_655
C71 C72 Cl5 121.5(4) . 2_655
C73 C72 Cl5 2.9(6) . 2_655
Cl6 C72 Cl5 117.8(5) . 2_655
C73 C72 Cl5 145.1(6) 2_655 2_655
C75 C72 Cl5 140.0(8) 2_655 2_655
Cl5 C73 C71 168(2) 2_655 2_655
Cl5 C73 C74 64.5(11) 2_655 .
C71 C73 C74 122.7(9) 2_655 .
Cl5 C73 C72 171.9(17) 2_655 .
C71 C73 C72 3.7(12) 2_655 .
C74 C73 C72 120.0 . .
Cl5 C73 C72 147.1(13) 2_655 2_655
C71 C73 C72 39.1(7) 2_655 2_655
C74 C73 C72 83.7(4) . 2_655
C72 C73 C72 36.3(4) . 2_655
Cl5 C73 C76 136.8(12) 2_655 2_655
C71 C73 C76 35.5(7) 2_655 2_655
C74 C73 C76 158.3(6) . 2_655
C72 C73 C76 38.3(5) . 2_655
C72 C73 C76 74.6(5) 2_655 2_655
Cl5 C73 H73A 56.0 2_655 .
C71 C73 H73A 117.2 2_655 .
C74 C73 H73A 120.0 . .
C72 C73 H73A 120.0 . .
C72 C73 H73A 156.3 2_655 .
C76 C73 H73A 81.7 2_655 .
Cl5 C74 C73 34.3(5) 2_655 .
Cl5 C74 C75 153.7(5) 2_655 .
C73 C74 C75 120.0 . .
Cl5 C74 C71 55.8(4) 2_655 2_655
C73 C74 C71 21.7(4) . 2_655
C75 C74 C71 98.3(4) . 2_655
Cl5 C74 Cl6 140.2(7) 2_655 2_655
C73 C74 Cl6 106.3(3) . 2_655
C75 C74 Cl6 13.7(3) . 2_655
C71 C74 Cl6 84.6(5) 2_655 2_655
Cl5 C74 H74A 86.0 2_655 .
C73 C74 H74A 120.0 . .
C75 C74 H74A 120.0 . .
C71 C74 H74A 141.7 2_655 .
Cl6 C74 H74A 133.7 2_655 .
Cl6 C75 C74 141.0(8) 2_655 .
Cl6 C75 C76 21.1(8) 2_655 .
C74 C75 C76 120.0 . .
Cl6 C75 C72 59.4(6) 2_655 2_655
C74 C75 C72 81.7(4) . 2_655
C76 C75 C72 38.3(4) . 2_655
Cl6 C75 H75A 98.9 2_655 .
C74 C75 H75A 120.0 . .
C76 C75 H75A 120.0 . .
C72 C75 H75A 158.3 2_655 .
Cl6 C76 C72 121.1(15) 2_655 2_655
Cl6 C76 C75 22.5(10) 2_655 .
C72 C76 C75 98.6(7) 2_655 .
Cl6 C76 C71 142.4(10) 2_655 .
C72 C76 C71 21.4(7) 2_655 .
C75 C76 C71 120.0 . .
Cl6 C76 C73 164.1(13) 2_655 2_655
C72 C76 C73 43.1(6) 2_655 2_655
C75 C76 C73 141.7(5) . 2_655
C71 C76 C73 21.7(5) . 2_655
Cl6 C76 H76A 97.6 2_655 .
C72 C76 H76A 141.3 2_655 .
C75 C76 H76A 120.0 . .
C71 C76 H76A 120.0 . .
C73 C76 H76A 98.3 2_655 .
C78 C77 C82 120.0 . .
C78 C77 Cl7 118.2(4) . .
C82 C77 Cl7 121.2(4) . .
C77 C78 C79 120.0 . .
C77 C78 Cl8 119.0(4) . .
C79 C78 Cl8 120.8(4) . .
C80 C79 C78 120.0 . .
C80 C79 H79A 120.0 . .
C78 C79 H79A 120.0 . .
C79 C80 C81 120.0 . .
C79 C80 H80A 120.0 . .
C81 C80 H80A 120.0 . .
C82 C81 C80 120.0 . .
C82 C81 H81A 120.0 . .
C80 C81 H81A 120.0 . .
C81 C82 C77 120.0 . .
C81 C82 H82A 120.0 . .
C77 C82 H82A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.043(4) .
Zn1 N5 2.053(4) .
Zn1 N4 2.068(4) .
Zn1 N6 2.069(4) .
Zn1 N2 2.200(4) .
Fe1 C3 1.778(8) .
Fe1 C1 1.788(8) .
Fe1 C2 1.790(8) .
Fe1 S1 2.2449(19) .
Fe1 S2 2.246(2) .
Fe1 Fe2 2.5147(15) .
Fe2 C6 1.766(7) .
Fe2 C4 1.776(11) .
Fe2 C5 1.806(9) .
Fe2 S1 2.2417(17) .
Fe2 S2 2.254(2) .
S1 C8 1.824(6) .
S2 C7 1.834(6) .
O1 C1 1.147(7) .
O2 C2 1.135(8) .
O3 C3 1.148(8) .
O4 C4 1.145(10) .
O5 C5 1.137(8) .
O6 C6 1.155(8) .
O7 C9 1.210(7) .
N1 C9 1.361(7) .
N1 C8 1.429(7) .
N1 C7 1.440(7) .
N2 C14 1.321(7) .
N2 C10 1.340(6) .
N3 C18 1.367(6) .
N3 C15 1.377(6) .
N4 C30 1.372(6) .
N4 C33 1.381(6) .
N5 C25 1.384(6) .
N5 C28 1.389(6) .
N6 C23 1.375(6) .
N6 C20 1.376(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C12 1.507(8) .
C10 C11 1.372(7) .
C10 H10 0.9300 .
C11 C12 1.377(8) .
C11 H11 0.9300 .
C12 C13 1.391(8) .
C13 C14 1.378(7) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C34 1.399(7) .
C15 C16 1.433(7) .
C16 C17 1.348(7) .
C16 H16 0.9300 .
C17 C18 1.441(7) .
C17 H17 0.9300 .
C18 C19 1.410(6) .
C19 C20 1.396(7) .
C19 C41 1.494(7) .
C20 C21 1.438(6) .
C21 C22 1.331(7) .
C21 H21 0.9300 .
C22 C23 1.440(6) .
C22 H22 0.9300 .
C23 C24 1.398(7) .
C24 C25 1.406(6) .
C24 C47 1.502(6) .
C25 C26 1.418(7) .
C26 C27 1.346(7) .
C26 H26 0.9300 .
C27 C28 1.447(7) .
C27 H27 0.9300 .
C28 C29 1.399(6) .
C29 C30 1.392(7) .
C29 C53 1.482(6) .
C30 C31 1.444(6) .
C31 C32 1.334(7) .
C31 H31 0.9300 .
C32 C33 1.450(6) .
C32 H32 0.9300 .
C33 C34 1.386(7) .
C34 C35 1.506(6) .
C35 C40 1.368(8) .
C35 C36 1.386(8) .
C36 C37 1.402(9) .
C36 H36 0.9300 .
C37 C38 1.369(11) .
C37 H37 0.9300 .
C38 C39 1.366(12) .
C38 H38 0.9300 .
C39 C40 1.384(8) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.371(7) .
C41 C46 1.382(8) .
C42 C43 1.391(8) .
C42 H42 0.9300 .
C43 C44 1.351(9) .
C43 H43 0.9300 .
C44 C45 1.363(9) .
C44 H44 0.9300 .
C45 C46 1.370(9) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C52 1.373(7) .
C47 C48 1.401(7) .
C48 C49 1.385(7) .
C48 H48 0.9300 .
C49 C50 1.353(9) .
C49 H49 0.9300 .
C50 C51 1.370(9) .
C50 H50 0.9300 .
C51 C52 1.390(7) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C53 C54 1.378(7) .
C53 C58 1.383(7) .
C54 C55 1.387(8) .
C54 H54 0.9300 .
C55 C56 1.374(9) .
C55 H55 0.9300 .
C56 C57 1.347(9) .
C56 H56 0.9300 .
C57 C58 1.374(8) .
C57 H57 0.9300 .
C58 H58 0.9300 .
Cl1 C61 0.800(11) 2_766
Cl1 C62 0.951(17) 2_766
Cl1 C59 1.725(6) .
Cl1 C60 2.163(10) 2_766
Cl2 C64 0.851(9) 2_766
Cl2 C63 1.151(17) 2_766
Cl2 C60 1.708(6) .
Cl2 C59 2.232(8) 2_766
C59 C60 0.560(12) 2_766
C59 C61 1.031(13) 2_766
C59 C60 1.3900 .
C59 C64 1.3900 .
C59 C59 1.401(14) 2_766
C59 C62 1.861(12) 2_766
C59 Cl2 2.232(8) 2_766
C60 C59 0.560(10) 2_766
C60 C64 0.883(12) 2_766
C60 C61 1.3900 .
C60 C60 1.590(13) 2_766
C60 C63 1.861(12) 2_766
C60 Cl1 2.163(9) 2_766
C61 Cl1 0.800(9) 2_766
C61 C59 1.031(13) 2_766
C61 C62 1.3900 .
C61 C64 1.861(16) 2_766
C61 H61A 0.9599 .
C62 Cl1 0.951(12) 2_766
C62 C63 1.3900 .
C62 C59 1.861(10) 2_766
C62 H62A 0.9599 .
C63 Cl2 1.152(12) 2_766
C63 C64 1.3900 .
C63 C60 1.861(13) 2_766
C63 H63A 0.9600 .
C64 Cl2 0.851(8) 2_766
C64 C60 0.883(13) 2_766
C64 C61 1.861(17) 2_766
C64 H64A 0.9601 .
Cl3 C65 1.707(5) .
Cl4 C66 1.728(5) .
C65 C66 1.3900 .
C65 C70 1.3900 .
C66 C67 1.3900 .
C67 C68 1.3900 .
C67 H67A 0.9300 .
C68 C69 1.3900 .
C68 H68A 0.9300 .
C69 C70 1.3900 .
C69 H69A 0.9300 .
C70 H70A 0.9300 .
Cl5 C73 0.792(12) 2_655
Cl5 C74 1.270(17) 2_655
Cl5 C71 1.670(6) .
Cl5 C72 2.177(12) 2_655
Cl6 C76 0.726(16) 2_655
Cl6 C75 0.771(19) 2_655
Cl6 C72 1.750(6) .
Cl6 C71 2.014(10) 2_655
Cl6 C74 2.047(17) 2_655
C71 C72 0.509(15) 2_655
C71 C73 0.886(15) 2_655
C71 C72 1.3900 .
C71 C76 1.3900 .
C71 C71 1.731(15) 2_655
C71 C74 2.013(14) 2_655
C71 Cl6 2.015(10) 2_655
C72 C71 0.508(14) 2_655
C72 C72 1.177(15) 2_655
C72 C76 1.262(14) 2_655
C72 C73 1.3900 .
C72 C73 1.961(16) 2_655
C72 C75 2.013(14) 2_655
C72 Cl5 2.177(11) 2_655
C73 Cl5 0.792(11) 2_655
C73 C71 0.886(13) 2_655
C73 C74 1.3900 .
C73 C72 1.961(16) 2_655
C73 C76 2.013(19) 2_655
C73 H73A 0.9600 .
C74 Cl5 1.270(15) 2_655
C74 C75 1.3900 .
C74 C71 2.013(12) 2_655
C74 Cl6 2.047(14) 2_655
C74 H74A 0.9601 .
C75 Cl6 0.771(14) 2_655
C75 C76 1.3900 .
C75 C72 2.013(13) 2_655
C75 H75A 0.9600 .
C76 Cl6 0.726(11) 2_655
C76 C72 1.262(14) 2_655
C76 C73 2.013(17) 2_655
C76 H76A 0.9599 .
Cl7 C77 1.740(6) .
Cl8 C78 1.700(6) .
C77 C78 1.3900 .
C77 C82 1.3900 .
C78 C79 1.3900 .
C79 C80 1.3900 .
C79 H79A 0.9300 .
C80 C81 1.3900 .
C80 H80A 0.9300 .
C81 C82 1.3900 .
C81 H81A 0.9300 .
C82 H82A 0.9300 .
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_4
C3 Fe1 Fe2 C6 1.9(4) . .
C1 Fe1 Fe2 C6 134.8(6) . .
C2 Fe1 Fe2 C6 -91.3(3) . .
S1 Fe1 Fe2 C6 -169.7(2) . .
S2 Fe1 Fe2 C6 81.2(2) . .
C3 Fe1 Fe2 C4 -130.4(7) . .
C1 Fe1 Fe2 C4 2.5(8) . .
C2 Fe1 Fe2 C4 136.5(7) . .
S1 Fe1 Fe2 C4 58.0(6) . .
S2 Fe1 Fe2 C4 -51.0(6) . .
C3 Fe1 Fe2 C5 96.7(4) . .
C1 Fe1 Fe2 C5 -130.4(6) . .
C2 Fe1 Fe2 C5 3.6(3) . .
S1 Fe1 Fe2 C5 -74.9(2) . .
S2 Fe1 Fe2 C5 176.1(2) . .
C3 Fe1 Fe2 S1 171.6(3) . .
C1 Fe1 Fe2 S1 -55.5(5) . .
C2 Fe1 Fe2 S1 78.4(2) . .
S2 Fe1 Fe2 S1 -109.06(8) . .
C3 Fe1 Fe2 S2 -79.4(3) . .
C1 Fe1 Fe2 S2 53.6(5) . .
C2 Fe1 Fe2 S2 -172.5(2) . .
S1 Fe1 Fe2 S2 109.06(8) . .
C6 Fe2 S1 C8 131.5(6) . .
C4 Fe2 S1 C8 -46.3(4) . .
C5 Fe2 S1 C8 -143.7(4) . .
S2 Fe2 S1 C8 54.4(2) . .
Fe1 Fe2 S1 C8 106.2(2) . .
C6 Fe2 S1 Fe1 25.3(6) . .
C4 Fe2 S1 Fe1 -152.5(3) . .
C5 Fe2 S1 Fe1 110.1(3) . .
S2 Fe2 S1 Fe1 -51.77(7) . .
C3 Fe1 S1 C8 -125.5(7) . .
C1 Fe1 S1 C8 50.5(3) . .
C2 Fe1 S1 C8 149.4(3) . .
S2 Fe1 S1 C8 -52.9(2) . .
Fe2 Fe1 S1 C8 -105.0(2) . .
C3 Fe1 S1 Fe2 -20.6(7) . .
C1 Fe1 S1 Fe2 155.4(3) . .
C2 Fe1 S1 Fe2 -105.7(2) . .
S2 Fe1 S1 Fe2 52.02(6) . .
C3 Fe1 S2 C7 -150.4(4) . .
C1 Fe1 S2 C7 -51.7(4) . .
C2 Fe1 S2 C7 122.9(6) . .
S1 Fe1 S2 C7 52.7(3) . .
Fe2 Fe1 S2 C7 104.4(3) . .
C3 Fe1 S2 Fe2 105.2(2) . .
C1 Fe1 S2 Fe2 -156.2(3) . .
C2 Fe1 S2 Fe2 18.5(6) . .
S1 Fe1 S2 Fe2 -51.75(5) . .
C6 Fe2 S2 C7 149.8(3) . .
C4 Fe2 S2 C7 49.6(4) . .
C5 Fe2 S2 C7 -116.5(7) . .
S1 Fe2 S2 C7 -53.7(2) . .
Fe1 Fe2 S2 C7 -105.6(2) . .
C6 Fe2 S2 Fe1 -104.7(3) . .
C4 Fe2 S2 Fe1 155.2(3) . .
C5 Fe2 S2 Fe1 -11.0(7) . .
S1 Fe2 S2 Fe1 51.86(6) . .
N3 Zn1 N2 C14 -9.0(4) . .
N5 Zn1 N2 C14 172.4(4) . .
N4 Zn1 N2 C14 82.3(4) . .
N6 Zn1 N2 C14 -98.7(4) . .
N3 Zn1 N2 C10 167.8(3) . .
N5 Zn1 N2 C10 -10.7(4) . .
N4 Zn1 N2 C10 -100.9(4) . .
N6 Zn1 N2 C10 78.2(4) . .
N5 Zn1 N3 C18 94.2(7) . .
N4 Zn1 N3 C18 176.1(4) . .
N6 Zn1 N3 C18 15.1(4) . .
N2 Zn1 N3 C18 -79.9(4) . .
N5 Zn1 N3 C15 -94.8(7) . .
N4 Zn1 N3 C15 -13.0(4) . .
N6 Zn1 N3 C15 -174.0(4) . .
N2 Zn1 N3 C15 91.0(4) . .
N3 Zn1 N4 C30 -175.3(4) . .
N5 Zn1 N4 C30 -9.4(4) . .
N6 Zn1 N4 C30 -89.1(6) . .
N2 Zn1 N4 C30 88.0(4) . .
N3 Zn1 N4 C33 14.4(4) . .
N5 Zn1 N4 C33 -179.7(4) . .
N6 Zn1 N4 C33 100.6(6) . .
N2 Zn1 N4 C33 -82.3(4) . .
N3 Zn1 N5 C25 -92.9(7) . .
N4 Zn1 N5 C25 -174.9(4) . .
N6 Zn1 N5 C25 -13.6(4) . .
N2 Zn1 N5 C25 81.2(4) . .
N3 Zn1 N5 C28 90.2(7) . .
N4 Zn1 N5 C28 8.2(4) . .
N6 Zn1 N5 C28 169.5(4) . .
N2 Zn1 N5 C28 -95.7(4) . .
N3 Zn1 N6 C23 179.7(4) . .
N5 Zn1 N6 C23 13.6(4) . .
N4 Zn1 N6 C23 93.3(6) . .
N2 Zn1 N6 C23 -83.8(4) . .
N3 Zn1 N6 C20 -13.4(4) . .
N5 Zn1 N6 C20 -179.4(4) . .
N4 Zn1 N6 C20 -99.7(6) . .
N2 Zn1 N6 C20 83.2(4) . .
C3 Fe1 C1 O1 45(100) . .
C2 Fe1 C1 O1 137(100) . .
S1 Fe1 C1 O1 -133(100) . .
S2 Fe1 C1 O1 -45(100) . .
Fe2 Fe1 C1 O1 -88(100) . .
C3 Fe1 C2 O2 -94(28) . .
C1 Fe1 C2 O2 167(100) . .
S1 Fe1 C2 O2 62(28) . .
S2 Fe1 C2 O2 -8(28) . .
Fe2 Fe1 C2 O2 8(28) . .
C1 Fe1 C3 O3 -166(28) . .
C2 Fe1 C3 O3 95(28) . .
S1 Fe1 C3 O3 10(29) . .
S2 Fe1 C3 O3 -62(28) . .
Fe2 Fe1 C3 O3 -7(28) . .
C6 Fe2 C4 O4 -84(13) . .
C5 Fe2 C4 O4 -177(100) . .
S1 Fe2 C4 O4 95(13) . .
S2 Fe2 C4 O4 8(13) . .
Fe1 Fe2 C4 O4 49(13) . .
C6 Fe2 C5 O5 142(15) . .
C4 Fe2 C5 O5 -117(15) . .
S1 Fe2 C5 O5 -14(15) . .
S2 Fe2 C5 O5 49(16) . .
Fe1 Fe2 C5 O5 40(15) . .
C4 Fe2 C6 O6 168(13) . .
C5 Fe2 C6 O6 -93(13) . .
S1 Fe2 C6 O6 -10(13) . .
S2 Fe2 C6 O6 66(13) . .
Fe1 Fe2 C6 O6 11(13) . .
C9 N1 C7 S2 111.0(6) . .
C8 N1 C7 S2 -63.5(7) . .
Fe1 S2 C7 N1 -8.0(6) . .
Fe2 S2 C7 N1 65.5(6) . .
C9 N1 C8 S1 -110.4(6) . .
C7 N1 C8 S1 63.6(7) . .
Fe2 S1 C8 N1 -66.6(5) . .
Fe1 S1 C8 N1 7.6(5) . .
C8 N1 C9 O7 163.8(7) . .
C7 N1 C9 O7 -10.2(10) . .
C8 N1 C9 C12 -20.0(9) . .
C7 N1 C9 C12 166.1(6) . .
C14 N2 C10 C11 1.5(7) . .
Zn1 N2 C10 C11 -175.6(4) . .
N2 C10 C11 C12 -2.5(8) . .
C10 C11 C12 C13 1.2(8) . .
C10 C11 C12 C9 -170.6(5) . .
O7 C9 C12 C11 126.3(7) . .
N1 C9 C12 C11 -50.1(8) . .
O7 C9 C12 C13 -45.3(9) . .
N1 C9 C12 C13 138.4(6) . .
C11 C12 C13 C14 0.8(8) . .
C9 C12 C13 C14 172.5(5) . .
C10 N2 C14 C13 0.7(8) . .
Zn1 N2 C14 C13 177.5(4) . .
C12 C13 C14 N2 -1.8(9) . .
C18 N3 C15 C34 -179.6(5) . .
Zn1 N3 C15 C34 7.9(7) . .
C18 N3 C15 C16 0.4(6) . .
Zn1 N3 C15 C16 -172.1(3) . .
N3 C15 C16 C17 1.0(6) . .
C34 C15 C16 C17 -179.0(5) . .
C15 C16 C17 C18 -1.9(6) . .
C15 N3 C18 C19 178.0(5) . .
Zn1 N3 C18 C19 -9.7(7) . .
C15 N3 C18 C17 -1.6(6) . .
Zn1 N3 C18 C17 170.7(3) . .
C16 C17 C18 N3 2.2(6) . .
C16 C17 C18 C19 -177.4(5) . .
N3 C18 C19 C20 -3.7(8) . .
C17 C18 C19 C20 175.8(5) . .
N3 C18 C19 C41 177.3(5) . .
C17 C18 C19 C41 -3.2(8) . .
C23 N6 C20 C19 175.7(5) . .
Zn1 N6 C20 C19 6.6(7) . .
C23 N6 C20 C21 -0.3(6) . .
Zn1 N6 C20 C21 -169.5(3) . .
C18 C19 C20 N6 5.1(8) . .
C41 C19 C20 N6 -175.9(5) . .
C18 C19 C20 C21 -179.4(5) . .
C41 C19 C20 C21 -0.4(8) . .
N6 C20 C21 C22 0.8(6) . .
C19 C20 C21 C22 -175.3(5) . .
C20 C21 C22 C23 -0.9(6) . .
C20 N6 C23 C24 -175.8(5) . .
Zn1 N6 C23 C24 -6.9(7) . .
C20 N6 C23 C22 -0.2(6) . .
Zn1 N6 C23 C22 168.7(3) . .
C21 C22 C23 N6 0.7(6) . .
C21 C22 C23 C24 176.2(5) . .
N6 C23 C24 C25 -6.4(9) . .
C22 C23 C24 C25 178.8(5) . .
N6 C23 C24 C47 173.9(4) . .
C22 C23 C24 C47 -0.9(8) . .
C28 N5 C25 C24 -175.8(5) . .
Zn1 N5 C25 C24 6.8(7) . .
C28 N5 C25 C26 0.7(6) . .
Zn1 N5 C25 C26 -176.7(4) . .
C23 C24 C25 N5 6.5(9) . .
C47 C24 C25 N5 -173.8(4) . .
C23 C24 C25 C26 -169.4(5) . .
C47 C24 C25 C26 10.3(8) . .
N5 C25 C26 C27 -0.9(6) . .
C24 C25 C26 C27 175.5(5) . .
C25 C26 C27 C28 0.7(6) . .
C25 N5 C28 C29 176.3(5) . .
Zn1 N5 C28 C29 -6.2(7) . .
C25 N5 C28 C27 -0.2(5) . .
Zn1 N5 C28 C27 177.2(3) . .
C26 C27 C28 N5 -0.3(6) . .
C26 C27 C28 C29 -176.9(5) . .
N5 C28 C29 C30 1.6(8) . .
C27 C28 C29 C30 177.6(5) . .
N5 C28 C29 C53 -176.2(5) . .
C27 C28 C29 C53 -0.2(7) . .
C33 N4 C30 C29 -179.7(5) . .
Zn1 N4 C30 C29 8.6(8) . .
C33 N4 C30 C31 0.4(6) . .
Zn1 N4 C30 C31 -171.3(3) . .
C28 C29 C30 N4 -2.9(8) . .
C53 C29 C30 N4 174.9(5) . .
C28 C29 C30 C31 177.1(5) . .
C53 C29 C30 C31 -5.2(8) . .
N4 C30 C31 C32 0.0(6) . .
C29 C30 C31 C32 -179.9(5) . .
C30 C31 C32 C33 -0.4(6) . .
C30 N4 C33 C34 177.2(5) . .
Zn1 N4 C33 C34 -10.9(7) . .
C30 N4 C33 C32 -0.6(6) . .
Zn1 N4 C33 C32 171.3(3) . .
C31 C32 C33 N4 0.6(6) . .
C31 C32 C33 C34 -177.2(5) . .
N4 C33 C34 C15 0.1(9) . .
C32 C33 C34 C15 177.5(5) . .
N4 C33 C34 C35 -178.2(5) . .
C32 C33 C34 C35 -0.8(8) . .
N3 C15 C34 C33 1.7(9) . .
C16 C15 C34 C33 -178.4(5) . .
N3 C15 C34 C35 179.9(5) . .
C16 C15 C34 C35 -0.1(8) . .
C33 C34 C35 C40 -97.8(7) . .
C15 C34 C35 C40 83.8(7) . .
C33 C34 C35 C36 79.4(7) . .
C15 C34 C35 C36 -99.0(6) . .
C40 C35 C36 C37 0.7(9) . .
C34 C35 C36 C37 -176.5(5) . .
C35 C36 C37 C38 -0.1(10) . .
C36 C37 C38 C39 -0.8(12) . .
C37 C38 C39 C40 1.1(12) . .
C36 C35 C40 C39 -0.4(10) . .
C34 C35 C40 C39 176.8(6) . .
C38 C39 C40 C35 -0.5(11) . .
C20 C19 C41 C42 -79.2(6) . .
C18 C19 C41 C42 99.8(6) . .
C20 C19 C41 C46 102.1(6) . .
C18 C19 C41 C46 -78.9(7) . .
C46 C41 C42 C43 -0.7(8) . .
C19 C41 C42 C43 -179.5(5) . .
C41 C42 C43 C44 0.5(9) . .
C42 C43 C44 C45 -0.5(10) . .
C43 C44 C45 C46 0.7(11) . .
C44 C45 C46 C41 -0.9(12) . .
C42 C41 C46 C45 0.9(10) . .
C19 C41 C46 C45 179.7(6) . .
C23 C24 C47 C52 64.9(7) . .
C25 C24 C47 C52 -114.8(6) . .
C23 C24 C47 C48 -116.2(6) . .
C25 C24 C47 C48 64.1(7) . .
C52 C47 C48 C49 -0.1(9) . .
C24 C47 C48 C49 -179.1(5) . .
C47 C48 C49 C50 -0.3(10) . .
C48 C49 C50 C51 0.1(10) . .
C49 C50 C51 C52 0.4(10) . .
C48 C47 C52 C51 0.6(8) . .
C24 C47 C52 C51 179.6(5) . .
C50 C51 C52 C47 -0.8(9) . .
C30 C29 C53 C54 108.2(6) . .
C28 C29 C53 C54 -73.9(7) . .
C30 C29 C53 C58 -75.5(6) . .
C28 C29 C53 C58 102.4(5) . .
C58 C53 C54 C55 -1.0(8) . .
C29 C53 C54 C55 175.4(5) . .
C53 C54 C55 C56 -0.5(9) . .
C54 C55 C56 C57 1.6(9) . .
C55 C56 C57 C58 -1.2(10) . .
C56 C57 C58 C53 -0.3(9) . .
C54 C53 C58 C57 1.4(8) . .
C29 C53 C58 C57 -175.1(5) . .
C61 Cl1 C59 C60 2.4(13) 2_766 2_766
C62 Cl1 C59 C60 174(7) 2_766 2_766
C62 Cl1 C59 C61 172(8) 2_766 2_766
C60 Cl1 C59 C61 -2.4(13) 2_766 2_766
C61 Cl1 C59 C60 -174(6) 2_766 .
C62 Cl1 C59 C60 -2.3(19) 2_766 .
C60 Cl1 C59 C60 -177(5) 2_766 .
C61 Cl1 C59 C64 6(5) 2_766 .
C62 Cl1 C59 C64 178(3) 2_766 .
C60 Cl1 C59 C64 4(4) 2_766 .
C61 Cl1 C59 C59 -172(9) 2_766 2_766
C62 Cl1 C59 C59 -0.6(16) 2_766 2_766
C60 Cl1 C59 C59 -175(8) 2_766 2_766
C61 Cl1 C59 C62 -172(8) 2_766 2_766
C60 Cl1 C59 C62 -174(7) 2_766 2_766
C61 Cl1 C59 Cl2 2(5) 2_766 2_766
C62 Cl1 C59 Cl2 174(3) 2_766 2_766
C60 Cl1 C59 Cl2 0(4) 2_766 2_766
C60 C59 C60 C59 0.0(12) 2_766 2_766
C61 C59 C60 C59 175(7) 2_766 2_766
C64 C59 C60 C59 -3(3) . 2_766
Cl1 C59 C60 C59 178(4) . 2_766
C62 C59 C60 C59 176(5) 2_766 2_766
Cl2 C59 C60 C59 1(3) 2_766 2_766
C60 C59 C60 C64 -175(7) 2_766 2_766
C61 C59 C60 C64 0(3) 2_766 2_766
C64 C59 C60 C64 -178(4) . 2_766
C59 C59 C60 C64 -175(7) 2_766 2_766
Cl1 C59 C60 C64 3(4) . 2_766
C62 C59 C60 C64 2(3) 2_766 2_766
Cl2 C59 C60 C64 -174(4) 2_766 2_766
C60 C59 C60 C61 3(3) 2_766 .
C61 C59 C60 C61 178(4) 2_766 .
C64 C59 C60 C61 0.0 . .
C59 C59 C60 C61 3(3) 2_766 .
Cl1 C59 C60 C61 -179.6(13) . .
C62 C59 C60 C61 179(2) 2_766 .
Cl2 C59 C60 C61 4.0(5) 2_766 .
C61 C59 C60 C60 175(7) 2_766 2_766
C64 C59 C60 C60 -3(3) . 2_766
C59 C59 C60 C60 0.0(12) 2_766 2_766
Cl1 C59 C60 C60 178(4) . 2_766
C62 C59 C60 C60 176(5) 2_766 2_766
Cl2 C59 C60 C60 1(3) 2_766 2_766
C60 C59 C60 Cl2 178(4) 2_766 .
C61 C59 C60 Cl2 -7(3) 2_766 .
C64 C59 C60 Cl2 175.6(14) . .
C59 C59 C60 Cl2 178(4) 2_766 .
Cl1 C59 C60 Cl2 -4.1(10) . .
C62 C59 C60 Cl2 -5.2(11) 2_766 .
Cl2 C59 C60 Cl2 179.5(12) 2_766 .
C60 C59 C60 C63 -176(4) 2_766 2_766
C61 C59 C60 C63 -2(2) 2_766 2_766
C64 C59 C60 C63 -179(2) . 2_766
C59 C59 C60 C63 -176(5) 2_766 2_766
Cl1 C59 C60 C63 1.2(12) . 2_766
C62 C59 C60 C63 0.0(5) 2_766 2_766
Cl2 C59 C60 C63 -175(2) 2_766 2_766
C60 C59 C60 Cl1 2(3) 2_766 2_766
C61 C59 C60 Cl1 177(4) 2_766 2_766
C64 C59 C60 Cl1 -1.0(5) . 2_766
C59 C59 C60 Cl1 2(3) 2_766 2_766
Cl1 C59 C60 Cl1 179.3(11) . 2_766
C62 C59 C60 Cl1 178(2) 2_766 2_766
Cl2 C59 C60 Cl1 2.9(7) 2_766 2_766
C64 Cl2 C60 C59 -35(5) 2_766 2_766
C63 Cl2 C60 C59 -175(12) 2_766 2_766
C63 Cl2 C60 C64 -141(13) 2_766 2_766
C59 Cl2 C60 C64 35(5) 2_766 2_766
C64 Cl2 C60 C61 -35(11) 2_766 .
C63 Cl2 C60 C61 -176(3) 2_766 .
C59 Cl2 C60 C61 0(9) 2_766 .
C64 Cl2 C60 C59 149(12) 2_766 .
C63 Cl2 C60 C59 8.6(15) 2_766 .
C59 Cl2 C60 C59 -176(11) 2_766 .
C64 Cl2 C60 C60 150(14) 2_766 2_766
C63 Cl2 C60 C60 9.6(11) 2_766 2_766
C59 Cl2 C60 C60 -175(13) 2_766 2_766
C64 Cl2 C60 C63 141(13) 2_766 2_766
C59 Cl2 C60 C63 175(12) 2_766 2_766
C64 Cl2 C60 Cl1 -34(10) 2_766 2_766
C63 Cl2 C60 Cl1 -175(3) 2_766 2_766
C59 Cl2 C60 Cl1 0(9) 2_766 2_766
C59 C60 C61 Cl1 -4(6) 2_766 2_766
C64 C60 C61 Cl1 170(6) 2_766 2_766
C59 C60 C61 Cl1 -8(4) . 2_766
C60 C60 C61 Cl1 -7(4) 2_766 2_766
Cl2 C60 C61 Cl1 176(4) . 2_766
C63 C60 C61 Cl1 170(6) 2_766 2_766
C64 C60 C61 C59 174(8) 2_766 2_766
C59 C60 C61 C59 -4(5) . 2_766
C60 C60 C61 C59 -3(4) 2_766 2_766
Cl2 C60 C61 C59 180(6) . 2_766
C63 C60 C61 C59 174(9) 2_766 2_766
Cl1 C60 C61 C59 4(6) 2_766 2_766
C59 C60 C61 C62 4(5) 2_766 .
C64 C60 C61 C62 178(3) 2_766 .
C59 C60 C61 C62 0.0 . .
C60 C60 C61 C62 1.0(9) 2_766 .
Cl2 C60 C61 C62 -175.9(13) . .
C63 C60 C61 C62 178(5) 2_766 .
Cl1 C60 C61 C62 8(4) 2_766 .
C59 C60 C61 C64 -174(8) 2_766 2_766
C59 C60 C61 C64 -178(3) . 2_766
C60 C60 C61 C64 -177(4) 2_766 2_766
Cl2 C60 C61 C64 6(2) . 2_766
C63 C60 C61 C64 0.0(16) 2_766 2_766
Cl1 C60 C61 C64 -170(6) 2_766 2_766
C59 C61 C62 Cl1 -175(3) 2_766 2_766
C60 C61 C62 Cl1 -176.1(19) . 2_766
C64 C61 C62 Cl1 -175(4) 2_766 2_766
Cl1 C61 C62 C63 176.1(19) 2_766 .
C59 C61 C62 C63 1.5(16) 2_766 .
C60 C61 C62 C63 0.0 . .
C64 C61 C62 C63 1(3) 2_766 .
Cl1 C61 C62 C59 175(3) 2_766 2_766
C60 C61 C62 C59 -1.5(16) . 2_766
C64 C61 C62 C59 0.0(15) 2_766 2_766
Cl1 C62 C63 Cl2 -12(3) 2_766 2_766
C61 C62 C63 Cl2 -17.0(19) . 2_766
C59 C62 C63 Cl2 -16(2) 2_766 2_766
Cl1 C62 C63 C64 5(2) 2_766 .
C61 C62 C63 C64 0.0 . .
C59 C62 C63 C64 0.8(9) 2_766 .
Cl1 C62 C63 C60 4(3) 2_766 2_766
C61 C62 C63 C60 -0.8(8) . 2_766
C59 C62 C63 C60 0.0(3) 2_766 2_766
C62 C63 C64 Cl2 -168.9(13) . 2_766
C60 C63 C64 Cl2 -167(2) 2_766 2_766
Cl2 C63 C64 C60 167(2) 2_766 2_766
C62 C63 C64 C60 -1.8(17) . 2_766
Cl2 C63 C64 C59 168.9(13) 2_766 .
C62 C63 C64 C59 0.0 . .
C60 C63 C64 C59 1.8(17) 2_766 .
Cl2 C63 C64 C61 167(4) 2_766 2_766
C62 C63 C64 C61 -2(3) . 2_766
C60 C63 C64 C61 0.0(16) 2_766 2_766
C60 C59 C64 Cl2 55(8) 2_766 2_766
C61 C59 C64 Cl2 -115(6) 2_766 2_766
C60 C59 C64 Cl2 63(5) . 2_766
C59 C59 C64 Cl2 62(5) 2_766 2_766
Cl1 C59 C64 Cl2 -117(5) . 2_766
C62 C59 C64 Cl2 -115(6) 2_766 2_766
C61 C59 C64 C60 -170(10) 2_766 2_766
C60 C59 C64 C60 8(8) . 2_766
C59 C59 C64 C60 7(7) 2_766 2_766
Cl1 C59 C64 C60 -172(9) . 2_766
C62 C59 C64 C60 -170(11) 2_766 2_766
Cl2 C59 C64 C60 -55(8) 2_766 2_766
C60 C59 C64 C63 -8(8) 2_766 .
C61 C59 C64 C63 -179(3) 2_766 .
C60 C59 C64 C63 0.0 . .
C59 C59 C64 C63 -1.1(12) 2_766 .
Cl1 C59 C64 C63 179.7(12) . .
C62 C59 C64 C63 -179(4) 2_766 .
Cl2 C59 C64 C63 -63(5) 2_766 .
C60 C59 C64 C61 170(10) 2_766 2_766
C60 C59 C64 C61 179(3) . 2_766
C59 C59 C64 C61 177(4) 2_766 2_766
Cl1 C59 C64 C61 -1.8(15) . 2_766
C62 C59 C64 C61 0.0(15) 2_766 2_766
Cl2 C59 C64 C61 115(6) 2_766 2_766
C70 C65 C66 C67 0.0 . .
Cl3 C65 C66 C67 179.4(9) . .
C70 C65 C66 Cl4 174.0(8) . .
Cl3 C65 C66 Cl4 -6.6(7) . .
C65 C66 C67 C68 0.0 . .
Cl4 C66 C67 C68 -174.1(8) . .
C66 C67 C68 C69 0.0 . .
C67 C68 C69 C70 0.0 . .
C68 C69 C70 C65 0.0 . .
C66 C65 C70 C69 0.0 . .
Cl3 C65 C70 C69 -179.4(9) . .
C73 Cl5 C71 C72 -25(35) 2_655 2_655
C74 Cl5 C71 C72 23(49) 2_655 2_655
C74 Cl5 C71 C73 48(16) 2_655 2_655
C72 Cl5 C71 C73 25(35) 2_655 2_655
C73 Cl5 C71 C72 -54(17) 2_655 .
C74 Cl5 C71 C72 -5.3(12) 2_655 .
C72 Cl5 C71 C72 -28(50) 2_655 .
C73 Cl5 C71 C76 129(18) 2_655 .
C74 Cl5 C71 C76 177(2) 2_655 .
C72 Cl5 C71 C76 154(51) 2_655 .
C73 Cl5 C71 C71 -53(15) 2_655 2_655
C74 Cl5 C71 C71 -4.4(14) 2_655 2_655
C72 Cl5 C71 C71 -27(48) 2_655 2_655
C73 Cl5 C71 C74 -48(16) 2_655 2_655
C72 Cl5 C71 C74 -23(49) 2_655 2_655
C73 Cl5 C71 Cl6 130(19) 2_655 2_655
C74 Cl5 C71 Cl6 178(3) 2_655 2_655
C72 Cl5 C71 Cl6 155(52) 2_655 2_655
C72 C71 C72 C71 0.0(13) 2_655 2_655
C73 C71 C72 C71 172(7) 2_655 2_655
C76 C71 C72 C71 -5(3) . 2_655
Cl5 C71 C72 C71 177(5) . 2_655
C74 C71 C72 C71 174(5) 2_655 2_655
Cl6 C71 C72 C71 -6(3) 2_655 2_655
C73 C71 C72 C72 172(8) 2_655 2_655
C76 C71 C72 C72 -5(4) . 2_655
Cl5 C71 C72 C72 177(5) . 2_655
C71 C71 C72 C72 0.0(13) 2_655 2_655
C74 C71 C72 C72 174(6) 2_655 2_655
Cl6 C71 C72 C72 -6(4) 2_655 2_655
C72 C71 C72 C76 -172(6) 2_655 2_655
C73 C71 C72 C76 0(4) 2_655 2_655
C76 C71 C72 C76 -177(3) . 2_655
Cl5 C71 C72 C76 5(3) . 2_655
C71 C71 C72 C76 -172(6) 2_655 2_655
C74 C71 C72 C76 2(2) 2_655 2_655
Cl6 C71 C72 C76 -178(3) 2_655 2_655
C72 C71 C72 C73 5(4) 2_655 .
C73 C71 C72 C73 177(4) 2_655 .
C76 C71 C72 C73 0.0 . .
Cl5 C71 C72 C73 -177.7(16) . .
C71 C71 C72 C73 5(3) 2_655 .
C74 C71 C72 C73 179(2) 2_655 .
Cl6 C71 C72 C73 -0.5(7) 2_655 .
C72 C71 C72 Cl6 -173(4) 2_655 .
C73 C71 C72 Cl6 -1(4) 2_655 .
C76 C71 C72 Cl6 -177.9(10) . .
Cl5 C71 C72 Cl6 4.4(14) . .
C71 C71 C72 Cl6 -173(4) 2_655 .
C74 C71 C72 Cl6 1.0(14) 2_655 .
Cl6 C71 C72 Cl6 -178.5(9) 2_655 .
C72 C71 C72 C73 -172(8) 2_655 2_655
C76 C71 C72 C73 -177(4) . 2_655
Cl5 C71 C72 C73 5(3) . 2_655
C71 C71 C72 C73 -172(7) 2_655 2_655
C74 C71 C72 C73 2(2) 2_655 2_655
Cl6 C71 C72 C73 -178(4) 2_655 2_655
C72 C71 C72 C75 -174(5) 2_655 2_655
C73 C71 C72 C75 -2(3) 2_655 2_655
C76 C71 C72 C75 -178.9(17) . 2_655
Cl5 C71 C72 C75 3.4(12) . 2_655
C71 C71 C72 C75 -174(5) 2_655 2_655
C74 C71 C72 C75 0.0(7) 2_655 2_655
Cl6 C71 C72 C75 -179.5(17) 2_655 2_655
C72 C71 C72 Cl5 2(4) 2_655 2_655
C73 C71 C72 Cl5 174(4) 2_655 2_655
C76 C71 C72 Cl5 -2.9(8) . 2_655
Cl5 C71 C72 Cl5 179.4(11) . 2_655
C71 C71 C72 Cl5 2(4) 2_655 2_655
C74 C71 C72 Cl5 176.0(16) 2_655 2_655
Cl6 C71 C72 Cl5 -3.5(11) 2_655 2_655
C76 Cl6 C72 C71 5(2) 2_655 2_655
C75 Cl6 C72 C71 -176(6) 2_655 2_655
C74 Cl6 C72 C71 -175(5) 2_655 2_655
C76 Cl6 C72 C72 175(5) 2_655 2_655
C75 Cl6 C72 C72 -6.7(12) 2_655 2_655
C71 Cl6 C72 C72 170(6) 2_655 2_655
C74 Cl6 C72 C72 -5.1(15) 2_655 2_655
C75 Cl6 C72 C76 178(5) 2_655 2_655
C71 Cl6 C72 C76 -5(2) 2_655 2_655
C74 Cl6 C72 C76 -180(4) 2_655 2_655
C76 Cl6 C72 C71 179(3) 2_655 .
C75 Cl6 C72 C71 -3(2) 2_655 .
C71 Cl6 C72 C71 174(4) 2_655 .
C74 Cl6 C72 C71 -1.0(15) 2_655 .
C76 Cl6 C72 C73 1(2) 2_655 .
C75 Cl6 C72 C73 179(3) 2_655 .
C71 Cl6 C72 C73 -4(3) 2_655 .
C74 Cl6 C72 C73 -179(2) 2_655 .
C76 Cl6 C72 C73 179(4) 2_655 2_655
C75 Cl6 C72 C73 -2.9(12) 2_655 2_655
C71 Cl6 C72 C73 173(5) 2_655 2_655
C74 Cl6 C72 C73 -1.3(2) 2_655 2_655
C76 Cl6 C72 C75 -178(5) 2_655 2_655
C71 Cl6 C72 C75 176(6) 2_655 2_655
C74 Cl6 C72 C75 1.6(12) 2_655 2_655
C76 Cl6 C72 Cl5 4(2) 2_655 2_655
C75 Cl6 C72 Cl5 -178(3) 2_655 2_655
C71 Cl6 C72 Cl5 -2(3) 2_655 2_655
C74 Cl6 C72 Cl5 -176.2(16) 2_655 2_655
C71 C72 C73 Cl5 17(24) 2_655 2_655
C72 C72 C73 Cl5 -120(9) 2_655 2_655
C76 C72 C73 Cl5 56(9) 2_655 2_655
C71 C72 C73 Cl5 -122(9) . 2_655
Cl6 C72 C73 Cl5 56(10) . 2_655
C73 C72 C73 Cl5 -120(9) 2_655 2_655
C75 C72 C73 Cl5 56(10) 2_655 2_655
C72 C72 C73 C71 -137(24) 2_655 2_655
C76 C72 C73 C71 39(22) 2_655 2_655
C71 C72 C73 C71 -139(23) . 2_655
Cl6 C72 C73 C71 39(22) . 2_655
C73 C72 C73 C71 -137(25) 2_655 2_655
C75 C72 C73 C71 39(21) 2_655 2_655
Cl5 C72 C73 C71 -17(24) 2_655 2_655
C71 C72 C73 C74 139(23) 2_655 .
C72 C72 C73 C74 1.8(14) 2_655 .
C76 C72 C73 C74 178.3(18) 2_655 .
C71 C72 C73 C74 0.0 . .
Cl6 C72 C73 C74 177.9(10) . .
C73 C72 C73 C74 2(3) 2_655 .
C75 C72 C73 C74 178(3) 2_655 .
Cl5 C72 C73 C74 122(9) 2_655 .
C71 C72 C73 C72 137(24) 2_655 2_655
C76 C72 C73 C72 176(3) 2_655 2_655
C71 C72 C73 C72 -1.8(14) . 2_655
Cl6 C72 C73 C72 176(2) . 2_655
C73 C72 C73 C72 0.0(15) 2_655 2_655
C75 C72 C73 C72 176(4) 2_655 2_655
Cl5 C72 C73 C72 120(9) 2_655 2_655
C71 C72 C73 C76 -39(22) 2_655 2_655
C72 C72 C73 C76 -176(3) 2_655 2_655
C71 C72 C73 C76 -178.3(18) . 2_655
Cl6 C72 C73 C76 -0.4(9) . 2_655
C73 C72 C73 C76 -176(4) 2_655 2_655
C75 C72 C73 C76 0.0(14) 2_655 2_655
Cl5 C72 C73 C76 -56(9) 2_655 2_655
C71 C73 C74 Cl5 -170(3) 2_655 2_655
C72 C73 C74 Cl5 -172(2) . 2_655
C72 C73 C74 Cl5 -171.3(19) 2_655 2_655
C76 C73 C74 Cl5 -170(4) 2_655 2_655
Cl5 C73 C74 C75 172(2) 2_655 .
C71 C73 C74 C75 2.8(19) 2_655 .
C72 C73 C74 C75 0.0 . .
C72 C73 C74 C75 1.1(8) 2_655 .
C76 C73 C74 C75 3(3) 2_655 .
Cl5 C73 C74 C71 170(3) 2_655 2_655
C72 C73 C74 C71 -2.8(19) . 2_655
C72 C73 C74 C71 -1.7(12) 2_655 2_655
C76 C73 C74 C71 0(2) 2_655 2_655
Cl5 C73 C74 Cl6 173(2) 2_655 2_655
C71 C73 C74 Cl6 3.4(18) 2_655 2_655
C72 C73 C74 Cl6 0.5(7) . 2_655
C72 C73 C74 Cl6 1.6(7) 2_655 2_655
C76 C73 C74 Cl6 3(3) 2_655 2_655
Cl5 C74 C75 Cl6 12(4) 2_655 2_655
C73 C74 C75 Cl6 2(3) . 2_655
C71 C74 C75 Cl6 3(3) 2_655 2_655
Cl5 C74 C75 C76 10(3) 2_655 .
C73 C74 C75 C76 0.0 . .
C71 C74 C75 C76 1.1(7) 2_655 .
Cl6 C74 C75 C76 -2(3) 2_655 .
Cl5 C74 C75 C72 9(3) 2_655 2_655
C73 C74 C75 C72 -1.1(8) . 2_655
C71 C74 C75 C72 0.0(3) 2_655 2_655
Cl6 C74 C75 C72 -3(2) 2_655 2_655
C74 C75 C76 Cl6 176(5) . 2_655
C72 C75 C76 Cl6 178(6) 2_655 2_655
Cl6 C75 C76 C72 -178(6) 2_655 2_655
C74 C75 C76 C72 -1.7(13) . 2_655
Cl6 C75 C76 C71 -176(5) 2_655 .
C74 C75 C76 C71 0.0 . .
C72 C75 C76 C71 1.7(13) 2_655 .
Cl6 C75 C76 C73 -178(6) 2_655 2_655
C74 C75 C76 C73 -2(3) . 2_655
C72 C75 C76 C73 0.0(14) 2_655 2_655
C72 C71 C76 Cl6 -7(3) 2_655 2_655
C73 C71 C76 Cl6 -179(6) 2_655 2_655
C72 C71 C76 Cl6 -2(3) . 2_655
Cl5 C71 C76 Cl6 175(4) . 2_655
C71 C71 C76 Cl6 -4(3) 2_655 2_655
C74 C71 C76 Cl6 -179(6) 2_655 2_655
C73 C71 C76 C72 -173(8) 2_655 2_655
C72 C71 C76 C72 5(4) . 2_655
Cl5 C71 C76 C72 -178(5) . 2_655
C71 C71 C76 C72 3(3) 2_655 2_655
C74 C71 C76 C72 -173(8) 2_655 2_655
Cl6 C71 C76 C72 7(3) 2_655 2_655
C72 C71 C76 C75 -5(4) 2_655 .
C73 C71 C76 C75 -177(4) 2_655 .
C72 C71 C76 C75 0.0 . .
Cl5 C71 C76 C75 177.7(15) . .
C71 C71 C76 C75 -1.3(9) 2_655 .
C74 C71 C76 C75 -177(5) 2_655 .
Cl6 C71 C76 C75 2(3) 2_655 .
C72 C71 C76 C73 173(8) 2_655 2_655
C72 C71 C76 C73 177(4) . 2_655
Cl5 C71 C76 C73 -5(3) . 2_655
C71 C71 C76 C73 176(5) 2_655 2_655
C74 C71 C76 C73 0.0(18) 2_655 2_655
Cl6 C71 C76 C73 179(6) 2_655 2_655
C82 C77 C78 C79 0.0 . .
Cl7 C77 C78 C79 171.7(12) . .
C82 C77 C78 Cl8 -175.4(14) . .
Cl7 C77 C78 Cl8 -3.7(11) . .
C77 C78 C79 C80 0.0 . .
Cl8 C78 C79 C80 175.3(14) . .
C78 C79 C80 C81 0.0 . .
C79 C80 C81 C82 0.0 . .
C80 C81 C82 C77 0.0 . .
C78 C77 C82 C81 0.0 . .
Cl7 C77 C82 C81 -171.4(13) . .
