#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/35/4103559.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_4103559
loop_
_publ_author_name
'Jianxin Song'
'Naoki Aratani'
'Hiroshi Shinokubo'
'Atsuhiro Osuka'
_publ_section_title
;
 A Porphyrin Nanobarrel That Encapsulates C60
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16356
_journal_page_last               16357
_journal_paper_doi               10.1021/ja107814s
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety
'C232 H216 N24 Ni4, 13.3(C4 H8 O), 9.7(C Cl3)'
_chemical_formula_sum            'C294.89 H322.38 Cl29.11 N24 Ni4 O13.3'
_chemical_formula_weight         5682.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                93.557(2)
_cell_angle_beta                 111.810(2)
_cell_angle_gamma                109.403(2)
_cell_formula_units_Z            1
_cell_length_a                   17.517(2)
_cell_length_b                   21.513(2)
_cell_length_c                   22.412(3)
_cell_measurement_reflns_used    8908
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.44
_cell_volume                     7228.1(14)
_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      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.1017
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46705
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.9428
_exptl_absorpt_correction_T_min  0.8414
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2972.9
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1962
_refine_ls_number_reflns         31147
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0792
_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)+(0.1230P)²+10.0888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2386
_reflns_number_gt                19407
_reflns_number_total             31147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107814s_si_002.cif
_cod_data_source_block           00727so
_cod_original_cell_volume        7227.8(14)
_cod_original_formula_sum        'C294.89 H322.38 Cl29.11 N24 Ni4 O13.30'
_cod_database_code               4103559
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 0.9096(3) 0.3334(2) 0.13919(19) 0.0193(8) Uani 1 1 d . . .
C2A C 0.8382(3) 0.2693(2) 0.12243(19) 0.0193(8) Uani 1 1 d . . .
H2A H 0.7839 0.2529 0.0840 0.023 Uiso 1 1 calc R . .
C3A C 0.8622(3) 0.2363(2) 0.17124(19) 0.0187(8) Uani 1 1 d . . .
C4A C 0.9517(3) 0.2784(2) 0.21679(19) 0.0186(8) Uani 1 1 d . . .
C5A C 1.0070(3) 0.2585(2) 0.26772(19) 0.0204(8) Uani 1 1 d . . .
H5A H 0.9808 0.2211 0.2838 0.024 Uiso 1 1 calc R . .
C6A C 1.0977(3) 0.2908(2) 0.29548(19) 0.0191(8) Uani 1 1 d . . .
C7A C 1.1593(3) 0.2601(2) 0.32931(19) 0.0195(8) Uani 1 1 d . . .
C8A C 1.2393(3) 0.2984(2) 0.33078(19) 0.0196(8) Uani 1 1 d . . .
H8A H 1.2916 0.2887 0.3463 0.023 Uiso 1 1 calc R . .
C9A C 1.2308(3) 0.3562(2) 0.30465(18) 0.0176(8) Uani 1 1 d . . .
C10A C 1.3008(3) 0.4137(2) 0.30747(18) 0.0173(8) Uani 1 1 d . . .
C11A C 1.2883(3) 0.4736(2) 0.29796(18) 0.0183(8) Uani 1 1 d . . .
C12A C 1.3587(3) 0.5389(2) 0.31896(19) 0.0192(8) Uani 1 1 d . . .
H12A H 1.4203 0.5477 0.3336 0.023 Uiso 1 1 calc R . .
C13A C 1.3226(3) 0.5861(2) 0.31453(19) 0.0178(8) Uani 1 1 d . . .
C14A C 1.2269(3) 0.54908(19) 0.28479(18) 0.0170(8) Uani 1 1 d . . .
C15A C 1.1651(3) 0.5770(2) 0.25690(19) 0.0184(8) Uani 1 1 d . . .
H15A H 1.1813 0.6241 0.2703 0.022 Uiso 1 1 calc R . .
C16A C 1.0797(3) 0.5386(2) 0.20977(19) 0.0178(8) Uani 1 1 d . . .
C17A C 1.0243(3) 0.5657(2) 0.16231(19) 0.0198(8) Uani 1 1 d . . .
C18A C 0.9573(3) 0.5122(2) 0.1160(2) 0.0211(9) Uani 1 1 d . . .
H18A H 0.9123 0.5138 0.0768 0.025 Uiso 1 1 calc R . .
C19A C 0.9668(3) 0.4522(2) 0.13701(19) 0.0183(8) Uani 1 1 d . . .
C20A C 0.9028(3) 0.3869(2) 0.10807(19) 0.0191(8) Uani 1 1 d . . .
C21A C 1.3910(3) 0.41356(19) 0.32244(19) 0.0175(8) Uani 1 1 d . . .
C22A C 1.4411(3) 0.4006(2) 0.3815(2) 0.0228(9) Uani 1 1 d . . .
H22A H 1.4186 0.3934 0.4142 0.027 Uiso 1 1 calc R . .
C23A C 1.5239(3) 0.3982(2) 0.3932(2) 0.0256(9) Uani 1 1 d . . .
C24A C 1.5574(3) 0.4117(2) 0.3455(2) 0.0268(10) Uani 1 1 d . . .
H24A H 1.6140 0.4106 0.3534 0.032 Uiso 1 1 calc R . .
C25A C 1.5097(3) 0.4270(2) 0.2864(2) 0.0226(9) Uani 1 1 d . A .
C26A C 1.4267(3) 0.4270(2) 0.27611(19) 0.0204(8) Uani 1 1 d . . .
H26A H 1.3929 0.4364 0.2362 0.024 Uiso 1 1 calc R . .
C27A C 1.5762(3) 0.3813(3) 0.4581(2) 0.0378(12) Uani 1 1 d . . .
C28A C 1.5114(4) 0.3227(4) 0.4737(4) 0.076(2) Uani 1 1 d U . .
H28A H 1.4828 0.2832 0.4376 0.113 Uiso 1 1 calc R . .
H28B H 1.4658 0.3366 0.4788 0.113 Uiso 1 1 calc R . .
H28C H 1.5445 0.3114 0.5145 0.113 Uiso 1 1 calc R . .
C29A C 1.6464(4) 0.3566(4) 0.4527(3) 0.0620(19) Uani 1 1 d . . .
H29A H 1.6173 0.3160 0.4177 0.093 Uiso 1 1 calc R . .
H29B H 1.6777 0.3459 0.4946 0.093 Uiso 1 1 calc R . .
H29C H 1.6891 0.3919 0.4426 0.093 Uiso 1 1 calc R . .
C30A C 1.6221(5) 0.4434(4) 0.5123(3) 0.071(2) Uani 1 1 d U . .
H30A H 1.6555 0.4329 0.5535 0.106 Uiso 1 1 calc R . .
H30B H 1.5775 0.4586 0.5174 0.106 Uiso 1 1 calc R . .
H30C H 1.6631 0.4792 0.5012 0.106 Uiso 1 1 calc R . .
C31A C 1.5460(3) 0.4399(3) 0.2335(2) 0.0335(11) Uani 1 1 d U . .
C32A C 1.5035(11) 0.3713(6) 0.1835(7) 0.078(5) Uani 0.651(18) 1 d PU A 1
H32A H 1.5182 0.3369 0.2067 0.118 Uiso 0.651(18) 1 calc PR A 1
H32B H 1.5269 0.3763 0.1498 0.118 Uiso 0.651(18) 1 calc PR A 1
H32C H 1.4387 0.3576 0.1626 0.118 Uiso 0.651(18) 1 calc PR A 1
C33A C 1.6471(7) 0.4607(8) 0.2621(6) 0.054(3) Uani 0.651(18) 1 d PU A 1
H33A H 1.6632 0.4267 0.2853 0.081 Uiso 0.651(18) 1 calc PR A 1
H33B H 1.6760 0.5044 0.2929 0.081 Uiso 0.651(18) 1 calc PR A 1
H33C H 1.6668 0.4642 0.2264 0.081 Uiso 0.651(18) 1 calc PR A 1
C34A C 1.5221(10) 0.4904(8) 0.1978(7) 0.059(3) Uani 0.651(18) 1 d PU A 1
H34A H 1.4576 0.4781 0.1806 0.089 Uiso 0.651(18) 1 calc PR A 1
H34B H 1.5401 0.4922 0.1612 0.089 Uiso 0.651(18) 1 calc PR A 1
H34C H 1.5527 0.5348 0.2277 0.089 Uiso 0.651(18) 1 calc PR A 1
C32C C 1.5642(19) 0.5186(13) 0.2341(15) 0.071(7) Uani 0.349(18) 1 d PU A 2
H32D H 1.6117 0.5459 0.2766 0.107 Uiso 0.349(18) 1 calc PR A 2
H32E H 1.5097 0.5261 0.2274 0.107 Uiso 0.349(18) 1 calc PR A 2
H32F H 1.5824 0.5315 0.1989 0.107 Uiso 0.349(18) 1 calc PR A 2
C33C C 1.4737(17) 0.4078(18) 0.1667(12) 0.084(7) Uani 0.349(18) 1 d PU A 2
H33D H 1.4249 0.4229 0.1607 0.126 Uiso 0.349(18) 1 calc PR A 2
H33E H 1.4518 0.3586 0.1616 0.126 Uiso 0.349(18) 1 calc PR A 2
H33F H 1.4968 0.4206 0.1337 0.126 Uiso 0.349(18) 1 calc PR A 2
C34C C 1.6239(18) 0.4242(16) 0.2448(13) 0.057(6) Uani 0.349(18) 1 d PU A 2
H34D H 1.6693 0.4468 0.2894 0.085 Uiso 0.349(18) 1 calc PR A 2
H34E H 1.6477 0.4397 0.2128 0.085 Uiso 0.349(18) 1 calc PR A 2
H34F H 1.6074 0.3753 0.2398 0.085 Uiso 0.349(18) 1 calc PR A 2
C35A C 0.8199(3) 0.37448(19) 0.04823(19) 0.0188(8) Uani 1 1 d . . .
C36A C 0.7989(3) 0.3289(2) -0.00833(19) 0.0198(8) Uani 1 1 d . . .
H36A H 0.8387 0.3079 -0.0085 0.024 Uiso 1 1 calc R . .
C37A C 0.7203(3) 0.3140(2) -0.06436(19) 0.0200(8) Uani 1 1 d . . .
C38A C 0.6646(3) 0.3478(2) -0.06213(19) 0.0206(9) Uani 1 1 d . . .
H38A H 0.6113 0.3391 -0.1000 0.025 Uiso 1 1 calc R . .
C39A C 0.6847(3) 0.3935(2) -0.0066(2) 0.0199(8) Uani 1 1 d . . .
C40A C 0.7628(3) 0.4059(2) 0.04886(19) 0.0201(8) Uani 1 1 d . . .
H40A H 0.7769 0.4362 0.0876 0.024 Uiso 1 1 calc R . .
C41A C 0.6987(3) 0.2657(2) -0.1270(2) 0.0248(9) Uani 1 1 d . . .
C42A C 0.7473(4) 0.2175(3) -0.1127(2) 0.0388(12) Uani 1 1 d . . .
H42A H 0.8117 0.2435 -0.0906 0.058 Uiso 1 1 calc R . .
H42B H 0.7333 0.1888 -0.1541 0.058 Uiso 1 1 calc R . .
H42C H 0.7282 0.1892 -0.0842 0.058 Uiso 1 1 calc R . .
C43A C 0.7272(4) 0.3079(3) -0.1736(2) 0.0458(14) Uani 1 1 d . . .
H43A H 0.6962 0.3390 -0.1833 0.069 Uiso 1 1 calc R . .
H43B H 0.7118 0.2778 -0.2146 0.069 Uiso 1 1 calc R . .
H43C H 0.7916 0.3337 -0.1526 0.069 Uiso 1 1 calc R . .
C44A C 0.5987(3) 0.2228(3) -0.1621(3) 0.0476(14) Uani 1 1 d . . .
H44A H 0.5656 0.2524 -0.1721 0.071 Uiso 1 1 calc R . .
H44B H 0.5803 0.1942 -0.1336 0.071 Uiso 1 1 calc R . .
H44C H 0.5864 0.1944 -0.2031 0.071 Uiso 1 1 calc R . .
C45A C 0.6262(3) 0.4330(2) -0.0036(2) 0.0262(9) Uani 1 1 d . . .
C46A C 0.6798(4) 0.5086(2) 0.0076(3) 0.0369(11) Uani 1 1 d . . .
H46A H 0.7347 0.5224 0.0479 0.055 Uiso 1 1 calc R . .
H46B H 0.6443 0.5340 0.0119 0.055 Uiso 1 1 calc R . .
H46C H 0.6948 0.5177 -0.0299 0.055 Uiso 1 1 calc R . .
C47A C 0.5411(3) 0.4121(3) -0.0668(2) 0.0375(12) Uani 1 1 d . . .
H47A H 0.5064 0.3638 -0.0743 0.056 Uiso 1 1 calc R . .
H47B H 0.5566 0.4214 -0.1040 0.056 Uiso 1 1 calc R . .
H47C H 0.5057 0.4377 -0.0625 0.056 Uiso 1 1 calc R . .
C48A C 0.5997(4) 0.4201(3) 0.0539(3) 0.0384(12) Uani 1 1 d . . .
H48A H 0.6535 0.4333 0.0949 0.058 Uiso 1 1 calc R . .
H48B H 0.5638 0.3721 0.0465 0.058 Uiso 1 1 calc R . .
H48C H 0.5650 0.4468 0.0569 0.058 Uiso 1 1 calc R . .
C1B C 0.6429(2) 0.15461(19) 0.47219(19) 0.0168(8) Uani 1 1 d . . .
C2B C 0.5874(3) 0.17054(19) 0.49804(19) 0.0184(8) Uani 1 1 d . . .
H2B H 0.5246 0.1567 0.4763 0.022 Uiso 1 1 calc R . .
C3B C 0.6408(2) 0.20946(19) 0.56003(19) 0.0162(8) Uani 1 1 d . . .
C4B C 0.7300(3) 0.21312(19) 0.57264(19) 0.0177(8) Uani 1 1 d . . .
C5B C 0.8012(3) 0.23785(19) 0.63411(19) 0.0176(8) Uani 1 1 d . . .
H5B H 0.7990 0.2669 0.6665 0.021 Uiso 1 1 calc R . .
C6B C 0.8749(3) 0.22158(19) 0.64951(19) 0.0179(8) Uani 1 1 d . . .
C7B C 0.9371(2) 0.22737(19) 0.71595(19) 0.0174(8) Uani 1 1 d . . .
C8B C 0.9870(3) 0.19269(19) 0.71013(19) 0.0179(8) Uani 1 1 d . . .
H8B H 1.0318 0.1853 0.7454 0.021 Uiso 1 1 calc R . .
C9B C 0.9604(2) 0.16926(19) 0.64180(19) 0.0174(8) Uani 1 1 d . . .
C10B C 1.0065(3) 0.14129(19) 0.61684(19) 0.0170(8) Uani 1 1 d . . .
C11B C 0.9940(3) 0.13687(19) 0.5513(2) 0.0186(8) Uani 1 1 d . . .
C12B C 1.0535(3) 0.1273(2) 0.5257(2) 0.0200(8) Uani 1 1 d . . .
H12B H 1.1022 0.1147 0.5479 0.024 Uiso 1 1 calc R . .
C13B C 1.0281(3) 0.1392(2) 0.4636(2) 0.0193(8) Uani 1 1 d . . .
C14B C 0.9476(3) 0.1509(2) 0.44950(19) 0.0187(8) Uani 1 1 d . . .
C15B C 0.8903(3) 0.1514(2) 0.3871(2) 0.0195(8) Uani 1 1 d . . .
H15B H 0.9116 0.1572 0.3538 0.023 Uiso 1 1 calc R . .
C16B C 0.8029(3) 0.14359(19) 0.37203(19) 0.0178(8) Uani 1 1 d . . .
C17B C 0.7322(3) 0.12190(19) 0.30574(19) 0.0183(8) Uani 1 1 d . . .
C18B C 0.6548(3) 0.10820(19) 0.31242(19) 0.0192(8) Uani 1 1 d . . .
H18B H 0.5967 0.0909 0.2778 0.023 Uiso 1 1 calc R . .
C19B C 0.6764(2) 0.12446(19) 0.38088(19) 0.0167(8) Uani 1 1 d . . .
C20B C 0.6152(2) 0.12599(18) 0.40650(19) 0.0164(8) Uani 1 1 d . . .
C21B C 1.0793(3) 0.1272(2) 0.66798(19) 0.0190(8) Uani 1 1 d . . .
C22B C 1.1668(3) 0.1742(2) 0.6933(2) 0.0229(9) Uani 1 1 d . . .
H22B H 1.1826 0.2091 0.6710 0.027 Uiso 1 1 calc R . .
C23B C 1.2313(3) 0.1704(2) 0.7509(2) 0.0249(9) Uani 1 1 d . . .
C24B C 1.2058(3) 0.1182(2) 0.7819(2) 0.0258(9) Uani 1 1 d . . .
H24B H 1.2492 0.1158 0.8217 0.031 Uiso 1 1 calc R . .
C25B C 1.1199(3) 0.0694(2) 0.7576(2) 0.0230(9) Uani 1 1 d . . .
C26B C 1.0567(3) 0.0746(2) 0.69966(19) 0.0199(8) Uani 1 1 d . . .
H26B H 0.9976 0.0418 0.6815 0.024 Uiso 1 1 calc R . .
C27B C 1.3255(3) 0.2256(2) 0.7800(2) 0.0300(10) Uani 1 1 d . . .
C28B C 1.3850(3) 0.2165(3) 0.8460(2) 0.0404(12) Uani 1 1 d . . .
H28D H 1.3581 0.2173 0.8772 0.061 Uiso 1 1 calc R . .
H28E H 1.4438 0.2532 0.8632 0.061 Uiso 1 1 calc R . .
H28F H 1.3912 0.1732 0.8399 0.061 Uiso 1 1 calc R . .
C29B C 1.3199(3) 0.2951(3) 0.7925(3) 0.0434(13) Uani 1 1 d . . .
H29D H 1.2926 0.2956 0.8234 0.065 Uiso 1 1 calc R . .
H29E H 1.2837 0.3034 0.7509 0.065 Uiso 1 1 calc R . .
H29F H 1.3800 0.3304 0.8110 0.065 Uiso 1 1 calc R . .
C30B C 1.3678(3) 0.2245(3) 0.7319(3) 0.0426(13) Uani 1 1 d . . .
H30D H 1.4279 0.2597 0.7504 0.064 Uiso 1 1 calc R . .
H30E H 1.3316 0.2328 0.6903 0.064 Uiso 1 1 calc R . .
H30F H 1.3712 0.1804 0.7241 0.064 Uiso 1 1 calc R . .
C31B C 1.0922(3) 0.0127(2) 0.7932(2) 0.0282(10) Uani 1 1 d . . .
C32B C 1.1633(4) 0.0245(3) 0.8631(2) 0.0363(12) Uani 1 1 d . . .
H32G H 1.2198 0.0288 0.8611 0.054 Uiso 1 1 calc R . .
H32H H 1.1442 -0.0137 0.8830 0.054 Uiso 1 1 calc R . .
H32I H 1.1714 0.0660 0.8897 0.054 Uiso 1 1 calc R . .
C33B C 1.0052(4) 0.0067(3) 0.7979(3) 0.0432(13) Uani 1 1 d . . .
H33G H 0.9887 -0.0294 0.8207 0.065 Uiso 1 1 calc R . .
H33H H 0.9580 -0.0039 0.7535 0.065 Uiso 1 1 calc R . .
H33I H 1.0132 0.0494 0.8223 0.065 Uiso 1 1 calc R . .
C34B C 1.0783(4) -0.0543(2) 0.7532(2) 0.0363(11) Uani 1 1 d . . .
H34G H 1.1338 -0.0507 0.7500 0.054 Uiso 1 1 calc R . .
H34H H 1.0313 -0.0636 0.7090 0.054 Uiso 1 1 calc R . .
H34I H 1.0610 -0.0910 0.7752 0.054 Uiso 1 1 calc R . .
C35B C 0.5193(3) 0.10354(19) 0.36078(18) 0.0167(8) Uani 1 1 d . . .
C36B C 0.4576(3) 0.0436(2) 0.36120(19) 0.0198(8) Uani 1 1 d . . .
H36B H 0.4771 0.0165 0.3906 0.024 Uiso 1 1 calc R . .
C37B C 0.3681(3) 0.0223(2) 0.3198(2) 0.0227(9) Uani 1 1 d . . .
C38B C 0.3419(3) 0.0629(2) 0.2772(2) 0.0258(9) Uani 1 1 d . . .
H38B H 0.2807 0.0486 0.2484 0.031 Uiso 1 1 calc R . .
C39B C 0.4016(3) 0.1239(2) 0.2749(2) 0.0229(9) Uani 1 1 d . . .
C40B C 0.4919(3) 0.1442(2) 0.31811(19) 0.0198(8) Uani 1 1 d . . .
H40B H 0.5342 0.1856 0.3182 0.024 Uiso 1 1 calc R . .
C41B C 0.3018(3) -0.0446(2) 0.3218(2) 0.0334(11) Uani 1 1 d . . .
C42B C 0.3278(4) -0.1022(2) 0.3022(3) 0.0473(15) Uani 1 1 d . . .
H42D H 0.3243 -0.1033 0.2575 0.071 Uiso 1 1 calc R . .
H42E H 0.2867 -0.1453 0.3038 0.071 Uiso 1 1 calc R . .
H42F H 0.3887 -0.0944 0.3328 0.071 Uiso 1 1 calc R . .
C43B C 0.3071(3) -0.0436(3) 0.3917(3) 0.0391(12) Uani 1 1 d . . .
H43D H 0.2647 -0.0864 0.3927 0.059 Uiso 1 1 calc R . .
H43E H 0.2926 -0.0064 0.4051 0.059 Uiso 1 1 calc R . .
H43F H 0.3676 -0.0374 0.4220 0.059 Uiso 1 1 calc R . .
C44B C 0.2056(4) -0.0570(3) 0.2761(3) 0.068(2) Uani 1 1 d U . .
H44D H 0.2000 -0.0579 0.2308 0.102 Uiso 1 1 calc R . .
H44E H 0.1897 -0.0207 0.2898 0.102 Uiso 1 1 calc R . .
H44F H 0.1655 -0.1003 0.2784 0.102 Uiso 1 1 calc R . .
C45B C 0.3725(3) 0.1685(2) 0.2277(2) 0.0328(11) Uani 1 1 d . . .
C46B C 0.2731(5) 0.1339(4) 0.1815(4) 0.082(2) Uani 1 1 d U . .
H46D H 0.2625 0.0915 0.1549 0.124 Uiso 1 1 calc R . .
H46E H 0.2554 0.1637 0.1526 0.124 Uiso 1 1 calc R . .
H46F H 0.2380 0.1245 0.2076 0.124 Uiso 1 1 calc R . .
C47B C 0.3862(5) 0.2334(3) 0.2671(4) 0.066(2) Uani 1 1 d . . .
H47D H 0.3676 0.2622 0.2373 0.099 Uiso 1 1 calc R . .
H47E H 0.4493 0.2566 0.2969 0.099 Uiso 1 1 calc R . .
H47F H 0.3506 0.2237 0.2929 0.099 Uiso 1 1 calc R . .
C48B C 0.4234(4) 0.1791(3) 0.1849(3) 0.0553(16) Uani 1 1 d . . .
H48D H 0.4112 0.1354 0.1597 0.083 Uiso 1 1 calc R . .
H48E H 0.4873 0.2014 0.2127 0.083 Uiso 1 1 calc R . .
H48F H 0.4045 0.2074 0.1546 0.083 Uiso 1 1 calc R . .
C1P C 1.3706(3) 0.6592(2) 0.33786(19) 0.0185(8) Uani 1 1 d . . .
C2P C 1.4527(3) 0.6908(2) 0.3339(2) 0.0223(9) Uani 1 1 d . . .
H2P H 1.4741 0.6658 0.3122 0.027 Uiso 1 1 calc R . .
C3P C 1.5016(3) 0.7586(2) 0.3621(2) 0.0243(9) Uani 1 1 d . . .
H3P H 1.5563 0.7812 0.3590 0.029 Uiso 1 1 calc R . .
C4P C 1.4697(3) 0.7928(2) 0.3947(2) 0.0223(9) Uani 1 1 d . . .
H4P H 1.5025 0.8393 0.4150 0.027 Uiso 1 1 calc R . .
C5P C 1.3877(2) 0.7580(2) 0.39748(18) 0.0175(8) Uani 1 1 d . . .
C6P C 1.0345(3) 0.6368(2) 0.16368(19) 0.0193(8) Uani 1 1 d . . .
C7P C 1.0132(3) 0.6594(2) 0.1047(2) 0.0237(9) Uani 1 1 d . . .
H7P H 0.9988 0.6313 0.0646 0.028 Uiso 1 1 calc R . .
C8P C 1.0137(3) 0.7241(2) 0.1065(2) 0.0275(10) Uani 1 1 d . . .
H8P H 1.0012 0.7415 0.0676 0.033 Uiso 1 1 calc R . .
C9P C 1.0327(3) 0.7631(2) 0.1656(2) 0.0238(9) Uani 1 1 d . . .
H9P H 1.0314 0.8069 0.1676 0.029 Uiso 1 1 calc R . .
C10P C 1.0539(2) 0.7367(2) 0.22250(19) 0.0188(8) Uani 1 1 d . . .
C11P C 1.0773(3) 0.1414(2) 0.42224(19) 0.0187(8) Uani 1 1 d . . .
C12P C 1.1177(3) 0.0955(2) 0.4224(2) 0.0249(9) Uani 1 1 d . . .
H12P H 1.1086 0.0598 0.4452 0.030 Uiso 1 1 calc R . .
C13P C 1.1719(3) 0.1029(2) 0.3886(2) 0.0283(10) Uani 1 1 d . . .
H13P H 1.2003 0.0723 0.3879 0.034 Uiso 1 1 calc R . .
C14P C 1.1834(3) 0.1556(2) 0.3560(2) 0.0236(9) Uani 1 1 d . . .
H14P H 1.2203 0.1619 0.3329 0.028 Uiso 1 1 calc R . .
C15P C 1.1406(3) 0.1993(2) 0.3575(2) 0.0202(8) Uani 1 1 d . . .
C16P C 0.7403(3) 0.1168(2) 0.24276(19) 0.0187(8) Uani 1 1 d . . .
C17P C 0.6808(3) 0.0622(2) 0.1903(2) 0.0243(9) Uani 1 1 d . . .
H17P H 0.6377 0.0252 0.1958 0.029 Uiso 1 1 calc R . .
C18P C 0.6857(3) 0.0631(2) 0.1298(2) 0.0258(9) Uani 1 1 d . . .
H18P H 0.6469 0.0262 0.0936 0.031 Uiso 1 1 calc R . .
C19P C 0.7476(3) 0.1185(2) 0.1232(2) 0.0234(9) Uani 1 1 d . . .
H19P H 0.7522 0.1204 0.0823 0.028 Uiso 1 1 calc R . .
C20P C 0.8035(3) 0.1715(2) 0.17755(19) 0.0194(8) Uani 1 1 d . . .
N1A N 0.9803(2) 0.33770(16) 0.19611(16) 0.0185(7) Uani 1 1 d . . .
N2A N 1.1441(2) 0.35032(16) 0.28269(16) 0.0175(7) Uani 1 1 d . . .
N3A N 1.2076(2) 0.48081(16) 0.27670(16) 0.0183(7) Uani 1 1 d . . .
N4A N 1.0435(2) 0.46955(16) 0.19351(15) 0.0172(7) Uani 1 1 d . . .
N1B N 0.7298(2) 0.17896(16) 0.51875(15) 0.0150(7) Uani 1 1 d . . .
N2B N 0.8908(2) 0.18638(16) 0.60466(16) 0.0168(7) Uani 1 1 d . . .
N3B N 0.9276(2) 0.15060(16) 0.50389(15) 0.0167(7) Uani 1 1 d . . .
N4B N 0.7668(2) 0.14464(16) 0.41733(15) 0.0171(7) Uani 1 1 d . . .
N1P N 1.3381(2) 0.69265(16) 0.36800(15) 0.0163(7) Uani 1 1 d . . .
N2P N 1.0572(2) 0.67468(16) 0.22191(16) 0.0187(7) Uani 1 1 d . . .
N3P N 1.0861(2) 0.19190(16) 0.38921(16) 0.0184(7) Uani 1 1 d . . .
N4P N 0.8026(2) 0.17040(17) 0.23739(16) 0.0191(7) Uani 1 1 d . . .
Ni1 Ni 1.09329(3) 0.40967(2) 0.23753(2) 0.01649(13) Uani 1 1 d . . .
Ni2 Ni 0.82906(3) 0.16557(2) 0.51106(2) 0.01514(13) Uani 1 1 d . . .
C1S C 0.5910(5) 0.0072(4) 0.9086(3) 0.0632(18) Uani 1 1 d . . .
Cl1 Cl 0.57428(13) 0.01699(9) 0.82792(9) 0.0742(5) Uani 1 1 d . . .
Cl2 Cl 0.56456(13) 0.06295(10) 0.94839(10) 0.0726(5) Uani 1 1 d . . .
Cl3 Cl 0.70571(15) 0.02044(13) 0.95347(11) 0.0985(7) Uani 1 1 d . . .
O1S O 0.9447(4) 0.4177(3) 0.5378(3) 0.0753(14) Uani 1 1 d . . .
C1T C 0.8836(4) 0.3654(3) 0.5528(3) 0.0457(13) Uani 1 1 d . . .
H1T1 H 0.9077 0.3304 0.5663 0.055 Uiso 1 1 calc R . .
H1T2 H 0.8261 0.3439 0.5137 0.055 Uiso 1 1 calc R . .
C2T C 0.8706(4) 0.3968(3) 0.6076(3) 0.0418(13) Uani 1 1 d . . .
H2T1 H 0.9097 0.3918 0.6505 0.050 Uiso 1 1 calc R . .
H2T2 H 0.8079 0.3761 0.6016 0.050 Uiso 1 1 calc R . .
C3T C 0.8955(5) 0.4705(3) 0.6032(4) 0.0578(16) Uani 1 1 d . . .
H3T1 H 0.8428 0.4791 0.5750 0.069 Uiso 1 1 calc R . .
H3T2 H 0.9232 0.5002 0.6473 0.069 Uiso 1 1 calc R . .
C4T C 0.9597(5) 0.4806(3) 0.5736(4) 0.068(2) Uani 1 1 d . . .
H4T1 H 0.9527 0.5123 0.5437 0.082 Uiso 1 1 calc R . .
H4T2 H 1.0212 0.5002 0.6085 0.082 Uiso 1 1 calc R . .
O2S O 0.0489(5) 0.2253(3) 0.0457(3) 0.057(2) Uani 0.693(13) 1 d P B 1
C5T C -0.0367(12) 0.1987(12) 0.0465(11) 0.061(5) Uani 0.693(13) 1 d P B 1
H5T1 H -0.0824 0.1729 0.0022 0.073 Uiso 0.693(13) 1 calc PR B 1
H5T2 H -0.0526 0.2356 0.0600 0.073 Uiso 0.693(13) 1 calc PR B 1
C6T C -0.0313(8) 0.1537(6) 0.0947(6) 0.051(3) Uani 0.693(13) 1 d P B 1
H6T1 H -0.0662 0.1577 0.1197 0.061 Uiso 0.693(13) 1 calc PR B 1
H6T2 H -0.0550 0.1061 0.0716 0.061 Uiso 0.693(13) 1 calc PR B 1
C7T C 0.0647(9) 0.1759(11) 0.1398(7) 0.052(4) Uani 0.693(13) 1 d P B 1
H7T1 H 0.0870 0.1397 0.1368 0.062 Uiso 0.693(13) 1 calc PR B 1
H7T2 H 0.0752 0.1902 0.1859 0.062 Uiso 0.693(13) 1 calc PR B 1
C8T C 0.1084(11) 0.2355(8) 0.1140(9) 0.114(8) Uani 0.693(13) 1 d P B 1
H8T1 H 0.1169 0.2784 0.1394 0.137 Uiso 0.693(13) 1 calc PR B 1
H8T2 H 0.1671 0.2371 0.1177 0.137 Uiso 0.693(13) 1 calc PR B 1
O2AS O 0.0161(13) 0.1206(7) 0.1010(7) 0.072(7) Uani 0.307(13) 1 d P B 2
C5AT C -0.036(3) 0.1413(19) 0.053(2) 0.14(2) Uani 0.307(13) 1 d PD B 2
H5A1 H -0.0971 0.1236 0.0496 0.163 Uiso 0.307(13) 1 calc PR B 2
H5A2 H -0.0373 0.1235 0.0101 0.163 Uiso 0.307(13) 1 calc PR B 2
C6AT C -0.001(3) 0.217(2) 0.065(2) 0.067(13) Uani 0.307(13) 1 d PD B 2
H6A1 H -0.0434 0.2347 0.0707 0.080 Uiso 0.307(13) 1 calc PR B 2
H6A2 H 0.0174 0.2345 0.0310 0.080 Uiso 0.307(13) 1 calc PR B 2
C7AT C 0.081(2) 0.2296(13) 0.1314(15) 0.070(11) Uani 0.307(13) 1 d PD B 2
H7A1 H 0.1351 0.2403 0.1235 0.084 Uiso 0.307(13) 1 calc PR B 2
H7A2 H 0.0888 0.2689 0.1620 0.084 Uiso 0.307(13) 1 calc PR B 2
C8AT C 0.068(4) 0.172(3) 0.1606(18) 0.11(2) Uani 0.307(13) 1 d PD B 2
H8A1 H 0.0342 0.1714 0.1877 0.128 Uiso 0.307(13) 1 calc PR B 2
H8A2 H 0.1248 0.1677 0.1871 0.128 Uiso 0.307(13) 1 calc PR B 2
O5S O 0.4993(4) 0.1280(3) 0.0614(3) 0.099(2) Uani 1 1 d . . .
C17T C 0.5786(5) 0.1845(4) 0.1045(5) 0.088(3) Uani 1 1 d . . .
H17A H 0.5834 0.1879 0.1501 0.105 Uiso 1 1 calc R . .
H17B H 0.6319 0.1782 0.1040 0.105 Uiso 1 1 calc R . .
C18T C 0.5742(7) 0.2435(5) 0.0831(6) 0.126(4) Uani 1 1 d . . .
H18C H 0.6339 0.2751 0.0895 0.151 Uiso 1 1 calc R . .
H18D H 0.5508 0.2663 0.1077 0.151 Uiso 1 1 calc R . .
C19T C 0.5146(10) 0.2218(5) 0.0140(5) 0.186(8) Uani 1 1 d . . .
H19A H 0.5472 0.2191 -0.0132 0.223 Uiso 1 1 calc R . .
H19B H 0.4840 0.2531 -0.0002 0.223 Uiso 1 1 calc R . .
C20T C 0.4447(6) 0.1484(5) 0.0087(5) 0.094(3) Uani 1 1 d . . .
H20A H 0.3930 0.1511 0.0154 0.113 Uiso 1 1 calc R . .
H20B H 0.4235 0.1180 -0.0340 0.113 Uiso 1 1 calc R . .
C9S C 0.9660(14) 0.0092(9) 0.9563(7) 0.087(5) Uani 0.50 1 d P . .
Cl28 Cl 1.0831(3) 0.0437(3) 1.0020(2) 0.213(2) Uani 1 1 d . . .
Cl29 Cl 0.9234(6) 0.0610(4) 0.9180(3) 0.155(3) Uani 0.50 1 d P . .
C2S C 0.8104(7) 0.3111(5) 0.3124(5) 0.095(3) Uani 1 1 d . . .
Cl4 Cl 0.6871(3) 0.2794(2) 0.2757(3) 0.0973(14) Uani 0.55 1 d P C 1
Cl5 Cl 0.8444(4) 0.3652(2) 0.2701(3) 0.1085(17) Uani 0.55 1 d P C 1
Cl6 Cl 0.8437(3) 0.3439(3) 0.3920(2) 0.1110(15) Uani 0.55 1 d P C 1
Cl7 Cl 0.7457(4) 0.2985(2) 0.3523(3) 0.1002(17) Uani 0.45 1 d P C 2
Cl8 Cl 0.7492(6) 0.3223(5) 0.2343(4) 0.139(3) Uani 0.45 1 d P C 2
Cl9 Cl 0.9026(7) 0.3852(4) 0.3461(5) 0.162(3) Uani 0.45 1 d P C 2
C5S C 0.0863(7) 0.3777(5) 0.5147(5) 0.042(2) Uani 0.60 1 d P D 3
Cl16 Cl 0.1790(8) 0.4499(6) 0.5607(6) 0.213(4) Uani 0.60 1 d P D 3
Cl17 Cl 0.0800(3) 0.35537(18) 0.43395(15) 0.0673(8) Uani 0.60 1 d P D 3
Cl18 Cl 0.0907(2) 0.30884(14) 0.55417(17) 0.0683(8) Uani 0.60 1 d P D 3
C6S C 0.100(3) 0.3994(16) 0.4887(17) 0.130(11) Uani 0.40 1 d PU E 4
Cl19 Cl 0.1513(8) 0.3890(5) 0.4379(5) 0.161(4) Uani 0.40 1 d P E 4
Cl20 Cl 0.0501(7) 0.3248(5) 0.5055(7) 0.168(4) Uani 0.40 1 d P E 4
Cl21 Cl 0.1801(2) 0.45147(14) 0.56081(16) 0.0253(7) Uani 0.40 1 d P E 4
C9T C 0.8057(11) 0.5996(8) 0.1908(8) 0.051(4) Uani 0.697(5) 1 d P F 5
H9T1 H 0.7438 0.5961 0.1669 0.062 Uiso 0.697(5) 1 calc PR F 5
H9T2 H 0.8440 0.6301 0.1729 0.062 Uiso 0.697(5) 1 calc PR F 5
O3S O 0.8105(4) 0.5335(3) 0.1845(3) 0.0630(19) Uani 0.697(5) 1 d P F 5
C10T C 0.8714(15) 0.5272(10) 0.2423(10) 0.042(4) Uani 0.697(5) 1 d P F 5
H10A H 0.9211 0.5204 0.2355 0.051 Uiso 0.697(5) 1 calc PR F 5
H10B H 0.8426 0.4889 0.2592 0.051 Uiso 0.697(5) 1 calc PR F 5
C11T C 0.9063(6) 0.5979(5) 0.2920(6) 0.056(3) Uani 0.697(5) 1 d P F 5
H11A H 0.9128 0.5908 0.3366 0.067 Uiso 0.697(5) 1 calc PR F 5
H11B H 0.9645 0.6287 0.2949 0.067 Uiso 0.697(5) 1 calc PR F 5
C12T C 0.8388(6) 0.6253(5) 0.2643(5) 0.055(2) Uani 0.697(5) 1 d P F 5
H12C H 0.8646 0.6752 0.2761 0.066 Uiso 0.697(5) 1 calc PR F 5
H12D H 0.7904 0.6081 0.2791 0.066 Uiso 0.697(5) 1 calc PR F 5
C4S C 0.8941(15) 0.6016(12) 0.2534(11) 0.055(6) Uani 0.303(5) 1 d P F 6
Cl13 Cl 0.8662(13) 0.5123(9) 0.2506(10) 0.079(4) Uani 0.303(5) 1 d P F 6
Cl14 Cl 0.8300(6) 0.6165(7) 0.1801(5) 0.064(3) Uani 0.303(5) 1 d P F 6
Cl15 Cl 0.8845(4) 0.6371(3) 0.3205(3) 0.064(2) Uani 0.303(5) 1 d P F 6
O4S O 0.1570(5) 0.5084(3) 0.0779(4) 0.087(2) Uani 0.916(5) 1 d P G 7
C13T C 0.2445(6) 0.5008(3) 0.1329(3) 0.0414(15) Uani 0.916(5) 1 d P G 7
H13A H 0.2979 0.5214 0.1242 0.050 Uiso 0.916(5) 1 calc PR G 7
H13B H 0.2569 0.5214 0.1779 0.050 Uiso 0.916(5) 1 calc PR G 7
C14T C 0.2142(4) 0.4218(3) 0.1226(3) 0.0460(16) Uani 0.916(5) 1 d P G 7
H14A H 0.2512 0.4064 0.1058 0.055 Uiso 0.916(5) 1 calc PR G 7
H14B H 0.2194 0.4072 0.1645 0.055 Uiso 0.916(5) 1 calc PR G 7
C15T C 0.1180(6) 0.3933(4) 0.0728(4) 0.039(2) Uani 0.916(5) 1 d P G 7
H15C H 0.1033 0.3497 0.0451 0.047 Uiso 0.916(5) 1 calc PR G 7
H15D H 0.0771 0.3869 0.0947 0.047 Uiso 0.916(5) 1 calc PR G 7
C16T C 0.1135(3) 0.4450(2) 0.0340(2) 0.0228(10) Uani 0.916(5) 1 d P G 7
H16A H 0.1431 0.4432 0.0042 0.027 Uiso 0.916(5) 1 calc PR G 7
H16B H 0.0507 0.4375 0.0069 0.027 Uiso 0.916(5) 1 calc PR G 7
C10S C 0.1706(15) 0.4764(12) 0.1168(15) 0.003(8) Uiso 0.084(5) 1 d PD G 8
Cl30 Cl 0.2926(10) 0.5116(7) 0.1477(7) 0.019(4) Uiso 0.084(5) 1 d PD G 8
Cl31 Cl 0.1188(11) 0.5166(8) 0.0508(8) 0.030(4) Uiso 0.084(5) 1 d PD G 8
Cl32 Cl 0.1372(17) 0.3885(13) 0.0840(13) 0.031(6) Uiso 0.084(5) 1 d PD G 8
C3S C 0.2992(10) 0.0277(8) 0.6125(7) 0.042(3) Uani 0.52 1 d P H 3
Cl10 Cl 0.4096(4) 0.0629(3) 0.6734(3) 0.0490(14) Uani 0.52 1 d P H 3
Cl11 Cl 0.2250(2) 0.03704(15) 0.6454(2) 0.0733(11) Uani 0.52 1 d P H 3
Cl12 Cl 0.2914(3) 0.0712(2) 0.5481(2) 0.0730(11) Uani 0.52 1 d P H 3
O6S O 0.3950(9) 0.0566(7) 0.5969(7) 0.108(4) Uani 0.48 1 d PD I 4
C21T C 0.3953(14) 0.0607(19) 0.6609(9) 0.056(10) Uani 0.48 1 d PDU I 4
H21A H 0.4300 0.1073 0.6874 0.067 Uiso 0.48 1 calc PR I 4
H21B H 0.4208 0.0300 0.6845 0.067 Uiso 0.48 1 calc PR I 4
C22T C 0.2969(13) 0.0391(9) 0.6470(14) 0.090(8) Uani 0.48 1 d PD I 4
H22C H 0.2703 -0.0100 0.6446 0.109 Uiso 0.48 1 calc PR I 4
H22D H 0.2901 0.0634 0.6824 0.109 Uiso 0.48 1 calc PR I 4
C23T C 0.2538(15) 0.0552(13) 0.5851(12) 0.124(9) Uani 0.48 1 d P I 4
H23A H 0.2656 0.1039 0.5899 0.149 Uiso 0.48 1 calc PR I 4
H23B H 0.1888 0.0290 0.5651 0.149 Uiso 0.48 1 calc PR I 4
C24T C 0.3019(11) 0.0326(7) 0.5429(8) 0.057(4) Uani 0.48 1 d P I 4
H24C H 0.2761 -0.0167 0.5260 0.069 Uiso 0.48 1 calc PR I 4
H24D H 0.2996 0.0561 0.5061 0.069 Uiso 0.48 1 calc PR I 4
C7S C 0.183(3) 0.246(2) 0.9771(16) 0.068(12) Uiso 0.191(7) 1 d PD J 7
Cl22 Cl 0.1722(7) 0.2047(6) 0.8963(5) 0.063(4) Uani 0.191(7) 1 d PD J 7
Cl23 Cl 0.2736(11) 0.2258(11) 1.0346(6) 0.094(5) Uani 0.191(7) 1 d P J 7
Cl24 Cl 0.2283(9) 0.3273(6) 0.9802(7) 0.078(4) Uani 0.191(7) 1 d P J 7
O7S O 0.2534(15) 0.2037(9) 0.9884(14) 0.277(10) Uani 0.809(7) 1 d PU J 8
C25T C 0.3296(12) 0.2569(8) 1.0131(11) 0.156(8) Uani 0.809(7) 1 d PU J 8
H25A H 0.3568 0.2637 1.0616 0.188 Uiso 0.809(7) 1 calc PR J 8
H25B H 0.3713 0.2490 0.9964 0.188 Uiso 0.809(7) 1 calc PR J 8
C26T C 0.3159(12) 0.3109(7) 0.9963(10) 0.163(7) Uani 0.809(7) 1 d PU J 8
H26C H 0.3518 0.3309 0.9721 0.196 Uiso 0.809(7) 1 calc PR J 8
H26D H 0.3351 0.3447 1.0364 0.196 Uiso 0.809(7) 1 calc PR J 8
C27T C 0.2273(11) 0.2947(8) 0.9575(10) 0.122(6) Uani 0.809(7) 1 d PU J 8
H27A H 0.2199 0.3100 0.9157 0.147 Uiso 0.809(7) 1 calc PR J 8
H27B H 0.2012 0.3165 0.9804 0.147 Uiso 0.809(7) 1 calc PR J 8
C28T C 0.1824(11) 0.2194(9) 0.9443(11) 0.145(7) Uani 0.809(7) 1 d PU J 8
H28G H 0.1303 0.2055 0.9554 0.174 Uiso 0.809(7) 1 calc PR J 8
H28H H 0.1637 0.1984 0.8980 0.174 Uiso 0.809(7) 1 calc PR J 8
C8S C 0.295(4) 0.328(3) 0.5476(18) 0.12(2) Uani 0.253(9) 1 d PD K 5
Cl25 Cl 0.3052(6) 0.2557(5) 0.5246(5) 0.077(4) Uani 0.253(9) 1 d PD K 5
Cl26 Cl 0.2465(18) 0.3155(11) 0.5999(11) 0.201(10) Uani 0.253(9) 1 d PDU K 5
Cl27 Cl 0.3814(18) 0.3922(13) 0.5463(13) 0.150(9) Uani 0.253(9) 1 d PU K 5
O8S O 0.3141(7) 0.2944(8) 0.6035(6) 0.143(5) Uani 0.747(9) 1 d P K 6
C29T C 0.3434(9) 0.3589(7) 0.6331(5) 0.072(4) Uani 0.747(9) 1 d P K 6
H29G H 0.3944 0.3705 0.6765 0.087 Uiso 0.747(9) 1 calc PR K 6
H29H H 0.2955 0.3703 0.6384 0.087 Uiso 0.747(9) 1 calc PR K 6
C30T C 0.3734(12) 0.3951(9) 0.5785(15) 0.151(14) Uani 0.747(9) 1 d P K 6
H30G H 0.3651 0.4384 0.5763 0.182 Uiso 0.747(9) 1 calc PR K 6
H30H H 0.4361 0.4030 0.5879 0.182 Uiso 0.747(9) 1 calc PR K 6
C31T C 0.3072(11) 0.3405(15) 0.5140(8) 0.173(12) Uani 0.747(9) 1 d P K 6
H31A H 0.2516 0.3484 0.4928 0.207 Uiso 0.747(9) 1 calc PR K 6
H31B H 0.3344 0.3406 0.4824 0.207 Uiso 0.747(9) 1 calc PR K 6
C32T C 0.2906(15) 0.2802(7) 0.5352(9) 0.156(12) Uani 0.747(9) 1 d P K 6
H32J H 0.3261 0.2565 0.5260 0.187 Uiso 0.747(9) 1 calc PR K 6
H32K H 0.2268 0.2507 0.5115 0.187 Uiso 0.747(9) 1 calc PR K 6
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'
Ni Ni 0.3393 1.1124 '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
N1A C1A C20A 125.1(4) . .
N1A C1A C2A 110.0(3) . .
C20A C1A C2A 124.3(4) . .
C3A C2A C1A 107.6(4) . .
C3A C2A H2A 126.2 . .
C1A C2A H2A 126.2 . .
C2A C3A C4A 106.8(3) . .
C2A C3A C20P 125.4(4) . .
C4A C3A C20P 127.7(3) . .
N1A C4A C5A 123.9(4) . .
N1A C4A C3A 109.8(3) . .
C5A C4A C3A 125.4(4) . .
C6A C5A C4A 122.6(4) . .
C6A C5A H5A 118.7 . .
C4A C5A H5A 118.7 . .
C5A C6A N2A 125.0(3) . .
C5A C6A C7A 124.4(4) . .
N2A C6A C7A 109.0(3) . .
C8A C7A C6A 106.5(3) . .
C8A C7A C15P 125.7(4) . .
C6A C7A C15P 127.8(4) . .
C7A C8A C9A 107.7(4) . .
C7A C8A H8A 126.2 . .
C9A C8A H8A 126.1 . .
N2A C9A C10A 124.1(3) . .
N2A C9A C8A 109.5(3) . .
C10A C9A C8A 126.0(4) . .
C11A C10A C9A 120.5(4) . .
C11A C10A C21A 118.0(3) . .
C9A C10A C21A 121.5(3) . .
N3A C11A C10A 125.6(4) . .
N3A C11A C12A 109.1(3) . .
C10A C11A C12A 124.6(4) . .
C13A C12A C11A 108.6(4) . .
C13A C12A H12A 125.7 . .
C11A C12A H12A 125.7 . .
C12A C13A C14A 105.8(4) . .
C12A C13A C1P 126.9(4) . .
C14A C13A C1P 127.3(4) . .
N3A C14A C15A 124.2(3) . .
N3A C14A C13A 110.0(3) . .
C15A C14A C13A 124.7(4) . .
C14A C15A C16A 122.1(4) . .
C14A C15A H15A 118.9 . .
C16A C15A H15A 118.9 . .
N4A C16A C15A 124.6(4) . .
N4A C16A C17A 110.2(3) . .
C15A C16A C17A 124.1(4) . .
C18A C17A C16A 106.4(4) . .
C18A C17A C6P 125.3(4) . .
C16A C17A C6P 128.3(4) . .
C17A C18A C19A 107.3(3) . .
C17A C18A H18A 126.3 . .
C19A C18A H18A 126.3 . .
N4A C19A C20A 125.3(3) . .
N4A C19A C18A 109.8(3) . .
C20A C19A C18A 124.6(4) . .
C19A C20A C1A 120.6(4) . .
C19A C20A C35A 120.5(3) . .
C1A C20A C35A 118.4(3) . .
C22A C21A C26A 118.9(4) . .
C22A C21A C10A 121.9(4) . .
C26A C21A C10A 119.2(3) . .
C23A C22A C21A 120.7(4) . .
C23A C22A H22A 119.6 . .
C21A C22A H22A 119.6 . .
C22A C23A C24A 118.7(4) . .
C22A C23A C27A 119.5(4) . .
C24A C23A C27A 121.8(4) . .
C23A C24A C25A 121.8(4) . .
C23A C24A H24A 119.1 . .
C25A C24A H24A 119.1 . .
C26A C25A C24A 117.5(4) . .
C26A C25A C31A 121.0(4) . .
C24A C25A C31A 121.5(4) . .
C25A C26A C21A 122.3(4) . .
C25A C26A H26A 118.9 . .
C21A C26A H26A 118.9 . .
C30A C27A C29A 108.8(5) . .
C30A C27A C23A 109.2(4) . .
C29A C27A C23A 111.9(4) . .
C30A C27A C28A 111.5(6) . .
C29A C27A C28A 106.2(5) . .
C23A C27A C28A 109.2(4) . .
C27A C28A H28A 109.5 . .
C27A C28A H28B 109.5 . .
H28A C28A H28B 109.5 . .
C27A C28A H28C 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
C27A C29A H29A 109.5 . .
C27A C29A H29B 109.5 . .
H29A C29A H29B 109.5 . .
C27A C29A H29C 109.5 . .
H29A C29A H29C 109.5 . .
H29B C29A H29C 109.5 . .
C27A C30A H30A 109.5 . .
C27A C30A H30B 109.5 . .
H30A C30A H30B 109.5 . .
C27A C30A H30C 109.5 . .
H30A C30A H30C 109.5 . .
H30B C30A H30C 109.5 . .
C34C C31A C34A 126.6(12) . .
C34C C31A C33C 113.1(15) . .
C34A C31A C33C 68.6(14) . .
C34C C31A C33A 29.1(10) . .
C34A C31A C33A 109.2(8) . .
C33C C31A C33A 133.4(11) . .
C34C C31A C25A 114.6(10) . .
C34A C31A C25A 113.2(5) . .
C33C C31A C25A 110.8(9) . .
C33A C31A C25A 112.0(6) . .
C34C C31A C32A 79.2(12) . .
C34A C31A C32A 108.5(9) . .
C33C C31A C32A 42.0(12) . .
C33A C31A C32A 107.4(8) . .
C25A C31A C32A 106.3(5) . .
C34C C31A C32C 113.4(15) . .
C34A C31A C32C 32.7(9) . .
C33C C31A C32C 101.3(16) . .
C33A C31A C32C 86.8(11) . .
C25A C31A C32C 102.3(10) . .
C32A C31A C32C 139.8(12) . .
C31A C32A H32A 109.5 . .
C31A C32A H32B 109.5 . .
H32A C32A H32B 109.5 . .
C31A C32A H32C 109.5 . .
H32A C32A H32C 109.5 . .
H32B C32A H32C 109.5 . .
C31A C33A H33A 109.5 . .
C31A C33A H33B 109.5 . .
H33A C33A H33B 109.5 . .
C31A C33A H33C 109.5 . .
H33A C33A H33C 109.5 . .
H33B C33A H33C 109.5 . .
C31A C34A H34A 109.5 . .
C31A C34A H34B 109.5 . .
H34A C34A H34B 109.5 . .
C31A C34A H34C 109.5 . .
H34A C34A H34C 109.5 . .
H34B C34A H34C 109.5 . .
C31A C32C H32D 109.5 . .
C31A C32C H32E 109.5 . .
H32D C32C H32E 109.5 . .
C31A C32C H32F 109.5 . .
H32D C32C H32F 109.5 . .
H32E C32C H32F 109.5 . .
C31A C33C H33D 109.5 . .
C31A C33C H33E 109.5 . .
H33D C33C H33E 109.5 . .
C31A C33C H33F 109.5 . .
H33D C33C H33F 109.5 . .
H33E C33C H33F 109.5 . .
C31A C34C H34D 109.5 . .
C31A C34C H34E 109.5 . .
H34D C34C H34E 109.5 . .
C31A C34C H34F 109.5 . .
H34D C34C H34F 109.5 . .
H34E C34C H34F 109.5 . .
C40A C35A C36A 120.0(4) . .
C40A C35A C20A 120.7(4) . .
C36A C35A C20A 119.3(4) . .
C37A C36A C35A 121.0(4) . .
C37A C36A H36A 119.5 . .
C35A C36A H36A 119.5 . .
C36A C37A C38A 117.3(4) . .
C36A C37A C41A 120.9(4) . .
C38A C37A C41A 121.7(3) . .
C39A C38A C37A 122.5(4) . .
C39A C38A H38A 118.7 . .
C37A C38A H38A 118.7 . .
C38A C39A C40A 118.4(4) . .
C38A C39A C45A 123.5(4) . .
C40A C39A C45A 118.0(4) . .
C35A C40A C39A 120.8(4) . .
C35A C40A H40A 119.6 . .
C39A C40A H40A 119.6 . .
C42A C41A C44A 107.5(4) . .
C42A C41A C37A 112.3(3) . .
C44A C41A C37A 111.2(4) . .
C42A C41A C43A 108.7(4) . .
C44A C41A C43A 108.7(4) . .
C37A C41A C43A 108.5(4) . .
C41A C42A H42A 109.5 . .
C41A C42A H42B 109.5 . .
H42A C42A H42B 109.5 . .
C41A C42A H42C 109.5 . .
H42A C42A H42C 109.5 . .
H42B C42A H42C 109.5 . .
C41A C43A H43A 109.5 . .
C41A C43A H43B 109.5 . .
H43A C43A H43B 109.5 . .
C41A C43A H43C 109.5 . .
H43A C43A H43C 109.5 . .
H43B C43A H43C 109.5 . .
C41A C44A H44A 109.5 . .
C41A C44A H44B 109.5 . .
H44A C44A H44B 109.5 . .
C41A C44A H44C 109.5 . .
H44A C44A H44C 109.5 . .
H44B C44A H44C 109.5 . .
C47A C45A C46A 108.9(4) . .
C47A C45A C48A 108.2(4) . .
C46A C45A C48A 108.8(4) . .
C47A C45A C39A 112.2(4) . .
C46A C45A C39A 109.1(4) . .
C48A C45A C39A 109.6(4) . .
C45A C46A H46A 109.5 . .
C45A C46A H46B 109.5 . .
H46A C46A H46B 109.5 . .
C45A C46A H46C 109.5 . .
H46A C46A H46C 109.5 . .
H46B C46A H46C 109.5 . .
C45A C47A H47A 109.5 . .
C45A C47A H47B 109.5 . .
H47A C47A H47B 109.5 . .
C45A C47A H47C 109.5 . .
H47A C47A H47C 109.5 . .
H47B C47A H47C 109.5 . .
C45A C48A H48A 109.5 . .
C45A C48A H48B 109.5 . .
H48A C48A H48B 109.5 . .
C45A C48A H48C 109.5 . .
H48A C48A H48C 109.5 . .
H48B C48A H48C 109.5 . .
N1B C1B C20B 124.7(4) . .
N1B C1B C2B 110.7(3) . .
C20B C1B C2B 124.1(3) . .
C3B C2B C1B 107.6(3) . .
C3B C2B H2B 126.2 . .
C1B C2B H2B 126.2 . .
C2B C3B C4B 105.6(3) . .
C2B C3B C5P 126.1(3) . 2_766
C4B C3B C5P 128.3(3) . 2_766
N1B C4B C5B 124.8(4) . .
N1B C4B C3B 110.5(3) . .
C5B C4B C3B 123.9(4) . .
C6B C5B C4B 122.1(4) . .
C6B C5B H5B 118.9 . .
C4B C5B H5B 118.9 . .
C5B C6B N2B 124.4(4) . .
C5B C6B C7B 124.4(4) . .
N2B C6B C7B 110.3(3) . .
C8B C7B C6B 105.8(4) . .
C8B C7B C10P 126.1(3) . 2_766
C6B C7B C10P 128.0(4) . 2_766
C7B C8B C9B 108.0(3) . .
C7B C8B H8B 126.0 . .
C9B C8B H8B 126.0 . .
N2B C9B C10B 125.1(3) . .
N2B C9B C8B 110.3(3) . .
C10B C9B C8B 124.0(3) . .
C11B C10B C9B 121.7(3) . .
C11B C10B C21B 123.3(4) . .
C9B C10B C21B 114.3(3) . .
N3B C11B C10B 123.7(4) . .
N3B C11B C12B 110.2(3) . .
C10B C11B C12B 125.5(4) . .
C13B C12B C11B 108.0(3) . .
C13B C12B H12B 126.0 . .
C11B C12B H12B 126.0 . .
C12B C13B C14B 105.8(4) . .
C12B C13B C11P 125.4(4) . .
C14B C13B C11P 128.8(4) . .
N3B C14B C15B 124.1(4) . .
N3B C14B C13B 111.0(3) . .
C15B C14B C13B 124.2(4) . .
C16B C15B C14B 122.1(4) . .
C16B C15B H15B 118.9 . .
C14B C15B H15B 118.9 . .
N4B C16B C15B 125.2(3) . .
N4B C16B C17B 109.5(3) . .
C15B C16B C17B 124.5(4) . .
C18B C17B C16B 106.5(4) . .
C18B C17B C16P 125.2(4) . .
C16B C17B C16P 128.2(4) . .
C17B C18B C19B 107.6(3) . .
C17B C18B H18B 126.2 . .
C19B C18B H18B 126.2 . .
N4B C19B C20B 125.0(4) . .
N4B C19B C18B 110.6(3) . .
C20B C19B C18B 124.2(3) . .
C1B C20B C19B 121.4(3) . .
C1B C20B C35B 119.2(3) . .
C19B C20B C35B 119.0(3) . .
C22B C21B C26B 119.6(4) . .
C22B C21B C10B 120.0(4) . .
C26B C21B C10B 119.1(3) . .
C23B C22B C21B 120.8(4) . .
C23B C22B H22B 119.6 . .
C21B C22B H22B 119.6 . .
C22B C23B C24B 118.0(4) . .
C22B C23B C27B 119.4(4) . .
C24B C23B C27B 122.5(4) . .
C25B C24B C23B 123.2(4) . .
C25B C24B H24B 118.4 . .
C23B C24B H24B 118.4 . .
C24B C25B C26B 117.4(4) . .
C24B C25B C31B 122.6(4) . .
C26B C25B C31B 120.0(4) . .
C21B C26B C25B 121.1(4) . .
C21B C26B H26B 119.5 . .
C25B C26B H26B 119.5 . .
C30B C27B C28B 109.1(4) . .
C30B C27B C23B 109.3(4) . .
C28B C27B C23B 112.2(4) . .
C30B C27B C29B 109.7(4) . .
C28B C27B C29B 107.1(4) . .
C23B C27B C29B 109.4(4) . .
C27B C28B H28D 109.5 . .
C27B C28B H28E 109.5 . .
H28D C28B H28E 109.5 . .
C27B C28B H28F 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
C27B C29B H29D 109.5 . .
C27B C29B H29E 109.5 . .
H29D C29B H29E 109.5 . .
C27B C29B H29F 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
C27B C30B H30D 109.5 . .
C27B C30B H30E 109.5 . .
H30D C30B H30E 109.5 . .
C27B C30B H30F 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
C33B C31B C32B 108.3(4) . .
C33B C31B C25B 110.5(4) . .
C32B C31B C25B 112.3(4) . .
C33B C31B C34B 109.1(4) . .
C32B C31B C34B 108.4(4) . .
C25B C31B C34B 108.2(4) . .
C31B C32B H32G 109.5 . .
C31B C32B H32H 109.5 . .
H32G C32B H32H 109.5 . .
C31B C32B H32I 109.5 . .
H32G C32B H32I 109.5 . .
H32H C32B H32I 109.5 . .
C31B C33B H33G 109.5 . .
C31B C33B H33H 109.5 . .
H33G C33B H33H 109.5 . .
C31B C33B H33I 109.5 . .
H33G C33B H33I 109.5 . .
H33H C33B H33I 109.5 . .
C31B C34B H34G 109.5 . .
C31B C34B H34H 109.5 . .
H34G C34B H34H 109.5 . .
C31B C34B H34I 109.5 . .
H34G C34B H34I 109.5 . .
H34H C34B H34I 109.5 . .
C36B C35B C40B 120.0(4) . .
C36B C35B C20B 120.5(3) . .
C40B C35B C20B 119.4(3) . .
C35B C36B C37B 121.5(4) . .
C35B C36B H36B 119.3 . .
C37B C36B H36B 119.3 . .
C36B C37B C38B 117.9(4) . .
C36B C37B C41B 119.8(4) . .
C38B C37B C41B 122.4(4) . .
C37B C38B C39B 122.9(4) . .
C37B C38B H38B 118.5 . .
C39B C38B H38B 118.5 . .
C38B C39B C40B 117.6(4) . .
C38B C39B C45B 122.8(4) . .
C40B C39B C45B 119.6(4) . .
C35B C40B C39B 120.1(4) . .
C35B C40B H40B 119.9 . .
C39B C40B H40B 119.9 . .
C44B C41B C43B 107.5(5) . .
C44B C41B C37B 111.9(4) . .
C43B C41B C37B 109.9(4) . .
C44B C41B C42B 110.4(5) . .
C43B C41B C42B 108.9(4) . .
C37B C41B C42B 108.1(4) . .
C41B C42B H42D 109.5 . .
C41B C42B H42E 109.5 . .
H42D C42B H42E 109.5 . .
C41B C42B H42F 109.5 . .
H42D C42B H42F 109.5 . .
H42E C42B H42F 109.5 . .
C41B C43B H43D 109.5 . .
C41B C43B H43E 109.5 . .
H43D C43B H43E 109.5 . .
C41B C43B H43F 109.5 . .
H43D C43B H43F 109.5 . .
H43E C43B H43F 109.5 . .
C41B C44B H44D 109.5 . .
C41B C44B H44E 109.5 . .
H44D C44B H44E 109.5 . .
C41B C44B H44F 109.5 . .
H44D C44B H44F 109.5 . .
H44E C44B H44F 109.5 . .
C47B C45B C48B 112.8(5) . .
C47B C45B C39B 108.8(4) . .
C48B C45B C39B 109.5(4) . .
C47B C45B C46B 107.9(6) . .
C48B C45B C46B 107.0(5) . .
C39B C45B C46B 110.7(4) . .
C45B C46B H46D 109.5 . .
C45B C46B H46E 109.5 . .
H46D C46B H46E 109.5 . .
C45B C46B H46F 109.5 . .
H46D C46B H46F 109.5 . .
H46E C46B H46F 109.5 . .
C45B C47B H47D 109.5 . .
C45B C47B H47E 109.5 . .
H47D C47B H47E 109.5 . .
C45B C47B H47F 109.5 . .
H47D C47B H47F 109.5 . .
H47E C47B H47F 109.5 . .
C45B C48B H48D 109.5 . .
C45B C48B H48E 109.5 . .
H48D C48B H48E 109.5 . .
C45B C48B H48F 109.5 . .
H48D C48B H48F 109.5 . .
H48E C48B H48F 109.5 . .
N1P C1P C2P 122.3(4) . .
N1P C1P C13A 117.7(3) . .
C2P C1P C13A 119.7(4) . .
C3P C2P C1P 119.0(4) . .
C3P C2P H2P 120.5 . .
C1P C2P H2P 120.5 . .
C4P C3P C2P 119.0(4) . .
C4P C3P H3P 120.5 . .
C2P C3P H3P 120.5 . .
C3P C4P C5P 119.0(4) . .
C3P C4P H4P 120.5 . .
C5P C4P H4P 120.5 . .
N1P C5P C4P 122.3(4) . .
N1P C5P C3B 117.6(3) . 2_766
C4P C5P C3B 119.7(4) . 2_766
N2P C6P C7P 123.6(4) . .
N2P C6P C17A 116.7(3) . .
C7P C6P C17A 119.4(4) . .
C8P C7P C6P 118.1(4) . .
C8P C7P H7P 120.9 . .
C6P C7P H7P 120.9 . .
C7P C8P C9P 119.4(4) . .
C7P C8P H8P 120.3 . .
C9P C8P H8P 120.3 . .
C8P C9P C10P 118.8(4) . .
C8P C9P H9P 120.6 . .
C10P C9P H9P 120.6 . .
N2P C10P C9P 122.4(4) . .
N2P C10P C7B 116.9(3) . 2_766
C9P C10P C7B 120.3(4) . 2_766
N3P C11P C12P 122.9(4) . .
N3P C11P C13B 117.2(4) . .
C12P C11P C13B 119.7(4) . .
C11P C12P C13P 118.9(4) . .
C11P C12P H12P 120.6 . .
C13P C12P H12P 120.6 . .
C14P C13P C12P 118.7(4) . .
C14P C13P H13P 120.6 . .
C12P C13P H13P 120.6 . .
C13P C14P C15P 119.4(4) . .
C13P C14P H14P 120.3 . .
C15P C14P H14P 120.3 . .
N3P C15P C14P 122.6(4) . .
N3P C15P C7A 116.9(4) . .
C14P C15P C7A 120.3(4) . .
N4P C16P C17P 122.8(4) . .
N4P C16P C17B 115.8(3) . .
C17P C16P C17B 121.1(4) . .
C18P C17P C16P 118.9(4) . .
C18P C17P H17P 120.6 . .
C16P C17P H17P 120.6 . .
C19P C18P C17P 119.0(4) . .
C19P C18P H18P 120.5 . .
C17P C18P H18P 120.5 . .
C18P C19P C20P 118.7(4) . .
C18P C19P H19P 120.7 . .
C20P C19P H19P 120.7 . .
N4P C20P C19P 123.3(4) . .
N4P C20P C3A 115.2(3) . .
C19P C20P C3A 121.2(4) . .
C1A N1A C4A 105.6(3) . .
C1A N1A Ni1 127.4(3) . .
C4A N1A Ni1 127.0(3) . .
C9A N2A C6A 106.9(3) . .
C9A N2A Ni1 127.3(3) . .
C6A N2A Ni1 125.7(3) . .
C14A N3A C11A 106.3(3) . .
C14A N3A Ni1 127.5(3) . .
C11A N3A Ni1 126.0(3) . .
C16A N4A C19A 106.1(3) . .
C16A N4A Ni1 126.9(3) . .
C19A N4A Ni1 127.0(3) . .
C4B N1B C1B 105.5(3) . .
C4B N1B Ni2 127.1(2) . .
C1B N1B Ni2 127.4(3) . .
C9B N2B C6B 105.4(3) . .
C9B N2B Ni2 127.2(3) . .
C6B N2B Ni2 127.4(3) . .
C11B N3B C14B 104.8(3) . .
C11B N3B Ni2 127.9(3) . .
C14B N3B Ni2 127.3(3) . .
C19B N4B C16B 105.7(3) . .
C19B N4B Ni2 127.3(3) . .
C16B N4B Ni2 126.9(3) . .
C1P N1P C5P 118.3(3) . .
C6P N2P C10P 117.5(3) . .
C11P N3P C15P 117.5(3) . .
C16P N4P C20P 117.3(3) . .
N1A Ni1 N3A 178.02(15) . .
N1A Ni1 N4A 90.00(14) . .
N3A Ni1 N4A 90.20(14) . .
N1A Ni1 N2A 90.50(14) . .
N3A Ni1 N2A 89.32(14) . .
N4A Ni1 N2A 179.32(14) . .
N2B Ni2 N4B 179.74(14) . .
N2B Ni2 N3B 89.86(14) . .
N4B Ni2 N3B 90.38(14) . .
N2B Ni2 N1B 89.84(13) . .
N4B Ni2 N1B 89.91(13) . .
N3B Ni2 N1B 178.91(13) . .
Cl2 C1S Cl1 112.5(4) . .
Cl2 C1S Cl3 109.4(4) . .
Cl1 C1S Cl3 108.2(4) . .
C4T O1S C1T 108.4(5) . .
O1S C1T C2T 107.5(5) . .
O1S C1T H1T1 110.2 . .
C2T C1T H1T1 110.2 . .
O1S C1T H1T2 110.2 . .
C2T C1T H1T2 110.2 . .
H1T1 C1T H1T2 108.5 . .
C1T C2T C3T 104.1(5) . .
C1T C2T H2T1 110.9 . .
C3T C2T H2T1 110.9 . .
C1T C2T H2T2 110.9 . .
C3T C2T H2T2 110.9 . .
H2T1 C2T H2T2 109.0 . .
C4T C3T C2T 102.7(5) . .
C4T C3T H3T1 111.2 . .
C2T C3T H3T1 111.2 . .
C4T C3T H3T2 111.2 . .
C2T C3T H3T2 111.2 . .
H3T1 C3T H3T2 109.1 . .
O1S C4T C3T 109.4(5) . .
O1S C4T H4T1 109.8 . .
C3T C4T H4T1 109.8 . .
O1S C4T H4T2 109.8 . .
C3T C4T H4T2 109.8 . .
H4T1 C4T H4T2 108.2 . .
C5T O2S C8T 102.8(12) . .
O2S C5T C6T 106.6(15) . .
O2S C5T H5T1 110.4 . .
C6T C5T H5T1 110.4 . .
O2S C5T H5T2 110.4 . .
C6T C5T H5T2 110.4 . .
H5T1 C5T H5T2 108.6 . .
C7T C6T C5T 106.5(11) . .
C7T C6T H6T1 110.4 . .
C5T C6T H6T1 110.4 . .
C7T C6T H6T2 110.4 . .
C5T C6T H6T2 110.4 . .
H6T1 C6T H6T2 108.6 . .
C6T C7T C8T 102.4(11) . .
C6T C7T H7T1 111.3 . .
C8T C7T H7T1 111.3 . .
C6T C7T H7T2 111.3 . .
C8T C7T H7T2 111.3 . .
H7T1 C7T H7T2 109.2 . .
O2S C8T C7T 106.6(11) . .
O2S C8T H8T1 110.4 . .
C7T C8T H8T1 110.4 . .
O2S C8T H8T2 110.4 . .
C7T C8T H8T2 110.4 . .
H8T1 C8T H8T2 108.6 . .
C5AT O2AS C8AT 112(3) . .
O2AS C5AT C6AT 110(3) . .
O2AS C5AT H5A1 109.6 . .
C6AT C5AT H5A1 109.6 . .
O2AS C5AT H5A2 109.6 . .
C6AT C5AT H5A2 109.6 . .
H5A1 C5AT H5A2 108.1 . .
C5AT C6AT C7AT 97(3) . .
C5AT C6AT H6A1 112.3 . .
C7AT C6AT H6A1 112.3 . .
C5AT C6AT H6A2 112.3 . .
C7AT C6AT H6A2 112.3 . .
H6A1 C6AT H6A2 109.9 . .
C8AT C7AT C6AT 111(3) . .
C8AT C7AT H7A1 109.5 . .
C6AT C7AT H7A1 109.5 . .
C8AT C7AT H7A2 109.5 . .
C6AT C7AT H7A2 109.5 . .
H7A1 C7AT H7A2 108.1 . .
C7AT C8AT O2AS 98(3) . .
C7AT C8AT H8A1 112.1 . .
O2AS C8AT H8A1 112.1 . .
C7AT C8AT H8A2 112.1 . .
O2AS C8AT H8A2 112.1 . .
H8A1 C8AT H8A2 109.8 . .
C20T O5S C17T 111.1(6) . .
C18T C17T O5S 108.9(7) . .
C18T C17T H17A 109.9 . .
O5S C17T H17A 109.9 . .
C18T C17T H17B 109.9 . .
O5S C17T H17B 109.9 . .
H17A C17T H17B 108.3 . .
C17T C18T C19T 105.4(9) . .
C17T C18T H18C 110.7 . .
C19T C18T H18C 110.7 . .
C17T C18T H18D 110.7 . .
C19T C18T H18D 110.7 . .
H18C C18T H18D 108.8 . .
C18T C19T C20T 103.9(8) . .
C18T C19T H19A 111.0 . .
C20T C19T H19A 111.0 . .
C18T C19T H19B 111.0 . .
C20T C19T H19B 111.0 . .
H19A C19T H19B 109.0 . .
O5S C20T C19T 100.0(7) . .
O5S C20T H20A 111.8 . .
C19T C20T H20A 111.8 . .
O5S C20T H20B 111.8 . .
C19T C20T H20B 111.8 . .
H20A C20T H20B 109.5 . .
Cl29 C9S Cl28 122.5(13) . 2_757
Cl29 C9S Cl28 115.3(11) . .
Cl28 C9S Cl28 109.4(10) 2_757 .
Cl29 C9S C9S 146.5(13) . 2_757
Cl28 C9S C9S 55.7(8) 2_757 2_757
Cl28 C9S C9S 53.7(10) . 2_757
C9S Cl28 C9S 70.6(10) 2_757 .
Cl5 C2S Cl7 138.0(7) . .
Cl5 C2S Cl6 114.9(6) . .
Cl7 C2S Cl6 54.6(4) . .
Cl5 C2S Cl9 55.4(5) . .
Cl7 C2S Cl9 113.6(6) . .
Cl6 C2S Cl9 63.6(5) . .
Cl5 C2S Cl8 51.1(5) . .
Cl7 C2S Cl8 106.9(7) . .
Cl6 C2S Cl8 139.1(6) . .
Cl9 C2S Cl8 103.7(7) . .
Cl5 C2S Cl4 106.9(6) . .
Cl7 C2S Cl4 53.1(4) . .
Cl6 C2S Cl4 105.9(6) . .
Cl9 C2S Cl4 140.9(7) . .
Cl8 C2S Cl4 58.1(5) . .
Cl16 C5S Cl18 110.1(7) . .
Cl16 C5S Cl17 111.4(7) . .
Cl18 C5S Cl17 108.0(5) . .
Cl20 C6S Cl21 108(2) . .
Cl20 C6S Cl19 110.8(19) . .
Cl21 C6S Cl19 108(2) . .
O3S C9T C12T 105.3(11) . .
O3S C9T H9T1 110.7 . .
C12T C9T H9T1 110.7 . .
O3S C9T H9T2 110.7 . .
C12T C9T H9T2 110.7 . .
H9T1 C9T H9T2 108.8 . .
C10T O3S C9T 111.4(12) . .
O3S C10T C11T 103.6(13) . .
O3S C10T H10A 111.0 . .
C11T C10T H10A 111.0 . .
O3S C10T H10B 111.0 . .
C11T C10T H10B 111.0 . .
H10A C10T H10B 109.0 . .
C12T C11T C10T 105.2(11) . .
C12T C11T H11A 110.7 . .
C10T C11T H11A 110.7 . .
C12T C11T H11B 110.7 . .
C10T C11T H11B 110.7 . .
H11A C11T H11B 108.8 . .
C11T C12T C9T 102.0(10) . .
C11T C12T H12C 111.4 . .
C9T C12T H12C 111.4 . .
C11T C12T H12D 111.4 . .
C9T C12T H12D 111.4 . .
H12C C12T H12D 109.2 . .
Cl14 C4S Cl15 112.7(15) . .
Cl14 C4S Cl13 111.5(15) . .
Cl15 C4S Cl13 108.8(12) . .
C16T O4S C13T 102.5(6) . .
C14T C13T O4S 101.6(5) . .
C14T C13T H13A 111.4 . .
O4S C13T H13A 111.4 . .
C14T C13T H13B 111.4 . .
O4S C13T H13B 111.4 . .
H13A C13T H13B 109.3 . .
C15T C14T C13T 105.6(6) . .
C15T C14T H14A 110.6 . .
C13T C14T H14A 110.6 . .
C15T C14T H14B 110.6 . .
C13T C14T H14B 110.6 . .
H14A C14T H14B 108.7 . .
C16T C15T C14T 103.0(6) . .
C16T C15T H15C 111.2 . .
C14T C15T H15C 111.2 . .
C16T C15T H15D 111.2 . .
C14T C15T H15D 111.2 . .
H15C C15T H15D 109.1 . .
O4S C16T C15T 108.0(5) . .
O4S C16T H16A 110.1 . .
C15T C16T H16A 110.1 . .
O4S C16T H16B 110.1 . .
C15T C16T H16B 110.1 . .
H16A C16T H16B 108.4 . .
Cl32 C10S Cl30 105.0(16) . .
Cl32 C10S Cl31 109.7(17) . .
Cl30 C10S Cl31 111.5(16) . .
Cl12 C3S Cl10 108.8(8) . .
Cl12 C3S Cl11 108.1(9) . .
Cl10 C3S Cl11 110.2(8) . .
C21T O6S C24T 112.2(14) . .
O6S C21T C22T 103.7(18) . .
O6S C21T H21A 111.0 . .
C22T C21T H21A 111.0 . .
O6S C21T H21B 111.0 . .
C22T C21T H21B 111.0 . .
H21A C21T H21B 109.0 . .
C23T C22T C21T 107(2) . .
C23T C22T H22C 110.3 . .
C21T C22T H22C 110.3 . .
C23T C22T H22D 110.3 . .
C21T C22T H22D 110.3 . .
H22C C22T H22D 108.6 . .
C22T C23T C24T 100.8(17) . .
C22T C23T H23A 111.6 . .
C24T C23T H23A 111.6 . .
C22T C23T H23B 111.6 . .
C24T C23T H23B 111.6 . .
H23A C23T H23B 109.4 . .
O6S C24T C23T 98.4(12) . .
O6S C24T H24C 112.1 . .
C23T C24T H24C 112.1 . .
O6S C24T H24D 112.1 . .
C23T C24T H24D 112.1 . .
H24C C24T H24D 109.7 . .
Cl24 C7S Cl23 105(2) . .
Cl24 C7S Cl22 104(2) . .
Cl23 C7S Cl22 101(2) . .
C25T O7S C28T 111.5(17) . .
C26T C25T O7S 110.2(16) . .
C26T C25T H25A 109.6 . .
O7S C25T H25A 109.6 . .
C26T C25T H25B 109.6 . .
O7S C25T H25B 109.6 . .
H25A C25T H25B 108.1 . .
C25T C26T C27T 110.3(16) . .
C25T C26T H26C 109.6 . .
C27T C26T H26C 109.6 . .
C25T C26T H26D 109.6 . .
C27T C26T H26D 109.6 . .
H26C C26T H26D 108.1 . .
C26T C27T C28T 106.9(13) . .
C26T C27T H27A 110.3 . .
C28T C27T H27A 110.3 . .
C26T C27T H27B 110.3 . .
C28T C27T H27B 110.3 . .
H27A C27T H27B 108.6 . .
O7S C28T C27T 100.1(14) . .
O7S C28T H28G 111.8 . .
C27T C28T H28G 111.8 . .
O7S C28T H28H 111.8 . .
C27T C28T H28H 111.8 . .
H28G C28T H28H 109.5 . .
Cl26 C8S Cl27 134(3) . .
Cl26 C8S Cl25 108(2) . .
Cl27 C8S Cl25 106.3(18) . .
C29T O8S C32T 117.5(10) . .
O8S C29T C30T 98.8(10) . .
O8S C29T H29G 112.0 . .
C30T C29T H29G 112.0 . .
O8S C29T H29H 112.0 . .
C30T C29T H29H 112.0 . .
H29G C29T H29H 109.7 . .
C31T C30T C29T 100.8(18) . .
C31T C30T H30G 111.6 . .
C29T C30T H30G 111.6 . .
C31T C30T H30H 111.6 . .
C29T C30T H30H 111.6 . .
H30G C30T H30H 109.4 . .
C32T C31T C30T 104(2) . .
C32T C31T H31A 110.9 . .
C30T C31T H31A 110.9 . .
C32T C31T H31B 110.9 . .
C30T C31T H31B 110.9 . .
H31A C31T H31B 109.0 . .
C31T C32T O8S 108.6(14) . .
C31T C32T H32J 110.0 . .
O8S C32T H32J 110.0 . .
C31T C32T H32K 110.0 . .
O8S C32T H32K 110.0 . .
H32J C32T H32K 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A N1A 1.380(5) .
C1A C20A 1.399(5) .
C1A C2A 1.430(5) .
C2A C3A 1.353(5) .
C2A H2A 0.9500 .
C3A C4A 1.440(5) .
C3A C20P 1.484(5) .
C4A N1A 1.385(5) .
C4A C5A 1.392(6) .
C5A C6A 1.368(6) .
C5A H5A 0.9500 .
C6A N2A 1.381(5) .
C6A C7A 1.451(5) .
C7A C8A 1.356(6) .
C7A C15P 1.480(5) .
C8A C9A 1.436(5) .
C8A H8A 0.9500 .
C9A N2A 1.368(5) .
C9A C10A 1.402(5) .
C10A C11A 1.392(6) .
C10A C21A 1.489(5) .
C11A N3A 1.381(5) .
C11A C12A 1.433(6) .
C12A C13A 1.352(6) .
C12A H12A 0.9500 .
C13A C14A 1.451(5) .
C13A C1P 1.466(6) .
C14A N3A 1.377(5) .
C14A C15A 1.379(6) .
C15A C16A 1.390(5) .
C15A H15A 0.9500 .
C16A N4A 1.370(5) .
C16A C17A 1.448(5) .
C17A C18A 1.352(6) .
C17A C6P 1.478(6) .
C18A C19A 1.440(6) .
C18A H18A 0.9500 .
C19A N4A 1.375(5) .
C19A C20A 1.397(6) .
C20A C35A 1.493(5) .
C21A C22A 1.395(5) .
C21A C26A 1.398(6) .
C22A C23A 1.393(6) .
C22A H22A 0.9500 .
C23A C24A 1.401(6) .
C23A C27A 1.544(6) .
C24A C25A 1.405(6) .
C24A H24A 0.9500 .
C25A C26A 1.383(6) .
C25A C31A 1.541(6) .
C26A H26A 0.9500 .
C27A C30A 1.506(9) .
C27A C29A 1.531(8) .
C27A C28A 1.548(8) .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
C29A H29A 0.9800 .
C29A H29B 0.9800 .
C29A H29C 0.9800 .
C30A H30A 0.9800 .
C30A H30B 0.9800 .
C30A H30C 0.9800 .
C31A C34C 1.45(2) .
C31A C34A 1.469(11) .
C31A C33C 1.48(3) .
C31A C33A 1.531(12) .
C31A C32A 1.559(12) .
C31A C32C 1.61(2) .
C32A H32A 0.9800 .
C32A H32B 0.9800 .
C32A H32C 0.9800 .
C33A H33A 0.9800 .
C33A H33B 0.9800 .
C33A H33C 0.9800 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C32C H32D 0.9800 .
C32C H32E 0.9800 .
C32C H32F 0.9800 .
C33C H33D 0.9800 .
C33C H33E 0.9800 .
C33C H33F 0.9800 .
C34C H34D 0.9800 .
C34C H34E 0.9800 .
C34C H34F 0.9800 .
C35A C40A 1.385(6) .
C35A C36A 1.400(6) .
C36A C37A 1.395(5) .
C36A H36A 0.9500 .
C37A C38A 1.410(6) .
C37A C41A 1.535(6) .
C38A C39A 1.389(6) .
C38A H38A 0.9500 .
C39A C40A 1.393(6) .
C39A C45A 1.549(6) .
C40A H40A 0.9500 .
C41A C42A 1.526(6) .
C41A C44A 1.533(6) .
C41A C43A 1.539(7) .
C42A H42A 0.9800 .
C42A H42B 0.9800 .
C42A H42C 0.9800 .
C43A H43A 0.9800 .
C43A H43B 0.9800 .
C43A H43C 0.9800 .
C44A H44A 0.9800 .
C44A H44B 0.9800 .
C44A H44C 0.9800 .
C45A C47A 1.528(6) .
C45A C46A 1.532(7) .
C45A C48A 1.535(6) .
C46A H46A 0.9800 .
C46A H46B 0.9800 .
C46A H46C 0.9800 .
C47A H47A 0.9800 .
C47A H47B 0.9800 .
C47A H47C 0.9800 .
C48A H48A 0.9800 .
C48A H48B 0.9800 .
C48A H48C 0.9800 .
C1B N1B 1.379(5) .
C1B C20B 1.393(6) .
C1B C2B 1.420(6) .
C2B C3B 1.370(5) .
C2B H2B 0.9500 .
C3B C4B 1.454(5) .
C3B C5P 1.465(6) 2_766
C4B N1B 1.373(5) .
C4B C5B 1.389(5) .
C5B C6B 1.376(6) .
C5B H5B 0.9500 .
C6B N2B 1.383(5) .
C6B C7B 1.449(5) .
C7B C8B 1.358(6) .
C7B C10P 1.466(6) 2_766
C8B C9B 1.426(5) .
C8B H8B 0.9500 .
C9B N2B 1.377(5) .
C9B C10B 1.395(6) .
C10B C11B 1.393(5) .
C10B C21B 1.498(5) .
C11B N3B 1.386(5) .
C11B C12B 1.426(6) .
C12B C13B 1.364(6) .
C12B H12B 0.9500 .
C13B C14B 1.437(6) .
C13B C11P 1.474(6) .
C14B N3B 1.388(5) .
C14B C15B 1.389(5) .
C15B C16B 1.386(6) .
C15B H15B 0.9500 .
C16B N4B 1.384(5) .
C16B C17B 1.457(5) .
C17B C18B 1.356(6) .
C17B C16P 1.471(6) .
C18B C19B 1.426(5) .
C18B H18B 0.9500 .
C19B N4B 1.378(5) .
C19B C20B 1.400(6) .
C20B C35B 1.491(5) .
C21B C22B 1.395(6) .
C21B C26B 1.397(5) .
C22B C23B 1.391(6) .
C22B H22B 0.9500 .
C23B C24B 1.393(6) .
C23B C27B 1.537(6) .
C24B C25B 1.390(6) .
C24B H24B 0.9500 .
C25B C26B 1.398(6) .
C25B C31B 1.541(6) .
C26B H26B 0.9500 .
C27B C30B 1.521(7) .
C27B C28B 1.529(6) .
C27B C29B 1.545(7) .
C28B H28D 0.9800 .
C28B H28E 0.9800 .
C28B H28F 0.9800 .
C29B H29D 0.9800 .
C29B H29E 0.9800 .
C29B H29F 0.9800 .
C30B H30D 0.9800 .
C30B H30E 0.9800 .
C30B H30F 0.9800 .
C31B C33B 1.529(7) .
C31B C32B 1.536(6) .
C31B C34B 1.544(7) .
C32B H32G 0.9800 .
C32B H32H 0.9800 .
C32B H32I 0.9800 .
C33B H33G 0.9800 .
C33B H33H 0.9800 .
C33B H33I 0.9800 .
C34B H34G 0.9800 .
C34B H34H 0.9800 .
C34B H34I 0.9800 .
C35B C36B 1.384(5) .
C35B C40B 1.397(5) .
C36B C37B 1.385(6) .
C36B H36B 0.9500 .
C37B C38B 1.388(6) .
C37B C41B 1.536(6) .
C38B C39B 1.399(6) .
C38B H38B 0.9500 .
C39B C40B 1.407(6) .
C39B C45B 1.532(6) .
C40B H40B 0.9500 .
C41B C44B 1.531(7) .
C41B C43B 1.532(7) .
C41B C42B 1.546(8) .
C42B H42D 0.9800 .
C42B H42E 0.9800 .
C42B H42F 0.9800 .
C43B H43D 0.9800 .
C43B H43E 0.9800 .
C43B H43F 0.9800 .
C44B H44D 0.9800 .
C44B H44E 0.9800 .
C44B H44F 0.9800 .
C45B C47B 1.501(8) .
C45B C48B 1.515(8) .
C45B C46B 1.537(8) .
C46B H46D 0.9800 .
C46B H46E 0.9800 .
C46B H46F 0.9800 .
C47B H47D 0.9800 .
C47B H47E 0.9800 .
C47B H47F 0.9800 .
C48B H48D 0.9800 .
C48B H48E 0.9800 .
C48B H48F 0.9800 .
C1P N1P 1.340(5) .
C1P C2P 1.410(6) .
C2P C3P 1.384(6) .
C2P H2P 0.9500 .
C3P C4P 1.378(6) .
C3P H3P 0.9500 .
C4P C5P 1.410(5) .
C4P H4P 0.9500 .
C5P N1P 1.347(5) .
C5P C3B 1.465(6) 2_766
C6P N2P 1.338(5) .
C6P C7P 1.399(6) .
C7P C8P 1.385(6) .
C7P H7P 0.9500 .
C8P C9P 1.385(6) .
C8P H8P 0.9500 .
C9P C10P 1.400(6) .
C9P H9P 0.9500 .
C10P N2P 1.354(5) .
C10P C7B 1.466(6) 2_766
C11P N3P 1.351(5) .
C11P C12P 1.393(6) .
C12P C13P 1.396(6) .
C12P H12P 0.9500 .
C13P C14P 1.386(6) .
C13P H13P 0.9500 .
C14P C15P 1.388(6) .
C14P H14P 0.9500 .
C15P N3P 1.362(5) .
C16P N4P 1.347(5) .
C16P C17P 1.398(6) .
C17P C18P 1.390(6) .
C17P H17P 0.9500 .
C18P C19P 1.379(6) .
C18P H18P 0.9500 .
C19P C20P 1.394(6) .
C19P H19P 0.9500 .
C20P N4P 1.349(5) .
N1A Ni1 1.897(3) .
N2A Ni1 1.922(3) .
N3A Ni1 1.901(3) .
N4A Ni1 1.913(3) .
N1B Ni2 1.919(3) .
N2B Ni2 1.909(3) .
N3B Ni2 1.917(3) .
N4B Ni2 1.913(3) .
C1S Cl2 1.730(7) .
C1S Cl1 1.759(7) .
C1S Cl3 1.792(8) .
O1S C4T 1.421(8) .
O1S C1T 1.428(7) .
C1T C2T 1.490(8) .
C1T H1T1 0.9900 .
C1T H1T2 0.9900 .
C2T C3T 1.518(8) .
C2T H2T1 0.9900 .
C2T H2T2 0.9900 .
C3T C4T 1.472(9) .
C3T H3T1 0.9900 .
C3T H3T2 0.9900 .
C4T H4T1 0.9900 .
C4T H4T2 0.9900 .
O2S C5T 1.42(2) .
O2S C8T 1.447(16) .
C5T C6T 1.49(3) .
C5T H5T1 0.9900 .
C5T H5T2 0.9900 .
C6T C7T 1.490(19) .
C6T H6T1 0.9900 .
C6T H6T2 0.9900 .
C7T C8T 1.53(2) .
C7T H7T1 0.9900 .
C7T H7T2 0.9900 .
C8T H8T1 0.9900 .
C8T H8T2 0.9900 .
O2AS C5AT 1.34(4) .
O2AS C8AT 1.44(4) .
C5AT C6AT 1.49(6) .
C5AT H5A1 0.9900 .
C5AT H5A2 0.9900 .
C6AT C7AT 1.55(3) .
C6AT H6A1 0.9900 .
C6AT H6A2 0.9900 .
C7AT C8AT 1.43(6) .
C7AT H7A1 0.9900 .
C7AT H7A2 0.9900 .
C8AT H8A1 0.9900 .
C8AT H8A2 0.9900 .
O5S C20T 1.417(10) .
O5S C17T 1.441(10) .
C17T C18T 1.400(11) .
C17T H17A 0.9900 .
C17T H17B 0.9900 .
C18T C19T 1.446(13) .
C18T H18C 0.9900 .
C18T H18D 0.9900 .
C19T C20T 1.609(14) .
C19T H19A 0.9900 .
C19T H19B 0.9900 .
C20T H20A 0.9900 .
C20T H20B 0.9900 .
C9S Cl29 1.651(19) .
C9S Cl28 1.729(17) 2_757
C9S Cl28 1.77(2) .
C9S C9S 2.02(4) 2_757
Cl28 C9S 1.729(17) 2_757
C2S Cl5 1.645(11) .
C2S Cl7 1.652(11) .
C2S Cl6 1.678(10) .
C2S Cl9 1.719(13) .
C2S Cl8 1.762(12) .
C2S Cl4 1.853(11) .
C5S Cl16 1.730(15) .
C5S Cl18 1.781(11) .
C5S Cl17 1.797(11) .
C6S Cl20 1.69(3) .
C6S Cl21 1.70(3) .
C6S Cl19 1.74(4) .
C9T O3S 1.453(18) .
C9T C12T 1.525(19) .
C9T H9T1 0.9900 .
C9T H9T2 0.9900 .
O3S C10T 1.39(2) .
C10T C11T 1.61(2) .
C10T H10A 0.9900 .
C10T H10B 0.9900 .
C11T C12T 1.446(14) .
C11T H11A 0.9900 .
C11T H11B 0.9900 .
C12T H12C 0.9900 .
C12T H12D 0.9900 .
C4S Cl14 1.73(2) .
C4S Cl15 1.73(3) .
C4S Cl13 1.81(3) .
O4S C16T 1.414(7) .
O4S C13T 1.637(13) .
C13T C14T 1.577(8) .
C13T H13A 0.9900 .
C13T H13B 0.9900 .
C14T C15T 1.513(10) .
C14T H14A 0.9900 .
C14T H14B 0.9900 .
C15T C16T 1.458(9) .
C15T H15C 0.9900 .
C15T H15D 0.9900 .
C16T H16A 0.9900 .
C16T H16B 0.9900 .
C10S Cl32 1.80(3) .
C10S Cl30 1.84(2) .
C10S Cl31 1.86(2) .
C3S Cl12 1.757(16) .
C3S Cl10 1.764(15) .
C3S Cl11 1.772(14) .
O6S C21T 1.430(10) .
O6S C24T 1.51(2) .
C21T C22T 1.528(10) .
C21T H21A 0.9900 .
C21T H21B 0.9900 .
C22T C23T 1.44(3) .
C22T H22C 0.9900 .
C22T H22D 0.9900 .
C23T C24T 1.63(3) .
C23T H23A 0.9900 .
C23T H23B 0.9900 .
C24T H24C 0.9900 .
C24T H24D 0.9900 .
C7S Cl24 1.65(5) .
C7S Cl23 1.83(5) .
C7S Cl22 1.88(3) .
O7S C25T 1.32(2) .
O7S C28T 1.43(2) .
C25T C26T 1.312(18) .
C25T H25A 0.9900 .
C25T H25B 0.9900 .
C26T C27T 1.37(2) .
C26T H26C 0.9900 .
C26T H26D 0.9900 .
C27T C28T 1.50(2) .
C27T H27A 0.9900 .
C27T H27B 0.9900 .
C28T H28G 0.9900 .
C28T H28H 0.9900 .
C8S Cl26 1.67(3) .
C8S Cl27 1.69(6) .
C8S Cl25 1.71(3) .
O8S C29T 1.339(17) .
O8S C32T 1.41(2) .
C29T C30T 1.65(3) .
C29T H29G 0.9900 .
C29T H29H 0.9900 .
C30T C31T 1.57(3) .
C30T H30G 0.9900 .
C30T H30H 0.9900 .
C31T C32T 1.39(3) .
C31T H31A 0.9900 .
C31T H31B 0.9900 .
C32T H32J 0.9900 .
C32T H32K 0.9900 .
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
N1A C1A C2A C3A 4.4(5) . .
C20A C1A C2A C3A -166.5(4) . .
C1A C2A C3A C4A -3.7(5) . .
C1A C2A C3A C20P 172.5(4) . .
C2A C3A C4A N1A 1.9(5) . .
C20P C3A C4A N1A -174.2(4) . .
C2A C3A C4A C5A -168.1(4) . .
C20P C3A C4A C5A 15.8(7) . .
N1A C4A C5A C6A -10.4(7) . .
C3A C4A C5A C6A 158.3(4) . .
C4A C5A C6A N2A 8.2(7) . .
C4A C5A C6A C7A -155.9(4) . .
C5A C6A C7A C8A 160.9(4) . .
N2A C6A C7A C8A -5.4(5) . .
C5A C6A C7A C15P -19.5(7) . .
N2A C6A C7A C15P 174.3(4) . .
C6A C7A C8A C9A 5.9(4) . .
C15P C7A C8A C9A -173.7(4) . .
C7A C8A C9A N2A -4.7(5) . .
C7A C8A C9A C10A 168.6(4) . .
N2A C9A C10A C11A 10.8(6) . .
C8A C9A C10A C11A -161.5(4) . .
N2A C9A C10A C21A -170.9(4) . .
C8A C9A C10A C21A 16.8(6) . .
C9A C10A C11A N3A -9.3(6) . .
C21A C10A C11A N3A 172.4(3) . .
C9A C10A C11A C12A 159.9(4) . .
C21A C10A C11A C12A -18.4(6) . .
N3A C11A C12A C13A 3.5(4) . .
C10A C11A C12A C13A -167.2(4) . .
C11A C12A C13A C14A -4.8(4) . .
C11A C12A C13A C1P 172.6(4) . .
C12A C13A C14A N3A 4.6(4) . .
C1P C13A C14A N3A -172.8(4) . .
C12A C13A C14A C15A -163.4(4) . .
C1P C13A C14A C15A 19.2(6) . .
N3A C14A C15A C16A -9.9(6) . .
C13A C14A C15A C16A 156.5(4) . .
C14A C15A C16A N4A 10.5(6) . .
C14A C15A C16A C17A -156.4(4) . .
N4A C16A C17A C18A -3.1(5) . .
C15A C16A C17A C18A 165.4(4) . .
N4A C16A C17A C6P 174.8(4) . .
C15A C16A C17A C6P -16.7(7) . .
C16A C17A C18A C19A 4.5(5) . .
C6P C17A C18A C19A -173.5(4) . .
C17A C18A C19A N4A -4.6(5) . .
C17A C18A C19A C20A 169.1(4) . .
N4A C19A C20A C1A 5.5(7) . .
C18A C19A C20A C1A -167.4(4) . .
N4A C19A C20A C35A 177.1(4) . .
C18A C19A C20A C35A 4.3(6) . .
N1A C1A C20A C19A -5.5(7) . .
C2A C1A C20A C19A 164.0(4) . .
N1A C1A C20A C35A -177.4(4) . .
C2A C1A C20A C35A -7.9(6) . .
C11A C10A C21A C22A 117.8(4) . .
C9A C10A C21A C22A -60.5(5) . .
C11A C10A C21A C26A -62.0(5) . .
C9A C10A C21A C26A 119.7(4) . .
C26A C21A C22A C23A -2.7(6) . .
C10A C21A C22A C23A 177.5(4) . .
C21A C22A C23A C24A 2.6(6) . .
C21A C22A C23A C27A -177.8(4) . .
C22A C23A C24A C25A -0.6(7) . .
C27A C23A C24A C25A 179.8(4) . .
C23A C24A C25A C26A -1.2(7) . .
C23A C24A C25A C31A -178.4(4) . .
C24A C25A C26A C21A 1.0(6) . .
C31A C25A C26A C21A 178.2(4) . .
C22A C21A C26A C25A 0.9(6) . .
C10A C21A C26A C25A -179.3(4) . .
C22A C23A C27A C30A -79.8(6) . .
C24A C23A C27A C30A 99.9(6) . .
C22A C23A C27A C29A 159.8(5) . .
C24A C23A C27A C29A -20.6(7) . .
C22A C23A C27A C28A 42.4(7) . .
C24A C23A C27A C28A -137.9(6) . .
C26A C25A C31A C34C -167.3(14) . .
C24A C25A C31A C34C 9.7(15) . .
C26A C25A C31A C34A 37.1(10) . .
C24A C25A C31A C34A -145.9(9) . .
C26A C25A C31A C33C -37.8(17) . .
C24A C25A C31A C33C 139.2(17) . .
C26A C25A C31A C33A 161.1(8) . .
C24A C25A C31A C33A -21.9(9) . .
C26A C25A C31A C32A -82.0(9) . .
C24A C25A C31A C32A 95.1(9) . .
C26A C25A C31A C32C 69.5(12) . .
C24A C25A C31A C32C -113.4(12) . .
C19A C20A C35A C40A -57.9(5) . .
C1A C20A C35A C40A 114.0(4) . .
C19A C20A C35A C36A 124.0(4) . .
C1A C20A C35A C36A -64.1(5) . .
C40A C35A C36A C37A -0.6(6) . .
C20A C35A C36A C37A 177.5(4) . .
C35A C36A C37A C38A 1.7(6) . .
C35A C36A C37A C41A 178.1(4) . .
C36A C37A C38A C39A -1.2(6) . .
C41A C37A C38A C39A -177.6(4) . .
C37A C38A C39A C40A -0.3(6) . .
C37A C38A C39A C45A 178.1(4) . .
C36A C35A C40A C39A -1.0(6) . .
C20A C35A C40A C39A -179.0(4) . .
C38A C39A C40A C35A 1.5(6) . .
C45A C39A C40A C35A -177.0(4) . .
C36A C37A C41A C42A 23.5(6) . .
C38A C37A C41A C42A -160.3(4) . .
C36A C37A C41A C44A 144.0(4) . .
C38A C37A C41A C44A -39.8(6) . .
C36A C37A C41A C43A -96.6(5) . .
C38A C37A C41A C43A 79.6(5) . .
C38A C39A C45A C47A 4.1(6) . .
C40A C39A C45A C47A -177.5(4) . .
C38A C39A C45A C46A -116.7(4) . .
C40A C39A C45A C46A 61.7(5) . .
C38A C39A C45A C48A 124.3(4) . .
C40A C39A C45A C48A -57.3(5) . .
N1B C1B C2B C3B 4.2(4) . .
C20B C1B C2B C3B -168.2(4) . .
C1B C2B C3B C4B -3.5(4) . .
C1B C2B C3B C5P 174.4(4) . 2_766
C2B C3B C4B N1B 1.8(4) . .
C5P C3B C4B N1B -176.1(4) 2_766 .
C2B C3B C4B C5B -168.2(4) . .
C5P C3B C4B C5B 13.9(6) 2_766 .
N1B C4B C5B C6B -9.9(6) . .
C3B C4B C5B C6B 158.7(4) . .
C4B C5B C6B N2B 7.8(6) . .
C4B C5B C6B C7B -159.8(4) . .
C5B C6B C7B C8B 166.4(4) . .
N2B C6B C7B C8B -2.7(4) . .
C5B C6B C7B C10P -14.0(6) . 2_766
N2B C6B C7B C10P 176.9(4) . 2_766
C6B C7B C8B C9B 3.3(4) . .
C10P C7B C8B C9B -176.3(4) 2_766 .
C7B C8B C9B N2B -2.9(4) . .
C7B C8B C9B C10B 169.1(4) . .
N2B C9B C10B C11B 9.4(6) . .
C8B C9B C10B C11B -161.4(4) . .
N2B C9B C10B C21B -179.8(3) . .
C8B C9B C10B C21B 9.4(5) . .
C9B C10B C11B N3B -9.3(6) . .
C21B C10B C11B N3B -179.2(4) . .
C9B C10B C11B C12B 161.4(4) . .
C21B C10B C11B C12B -8.5(6) . .
N3B C11B C12B C13B 3.9(5) . .
C10B C11B C12B C13B -167.9(4) . .
C11B C12B C13B C14B -4.6(4) . .
C11B C12B C13B C11P 173.5(4) . .
C12B C13B C14B N3B 4.0(4) . .
C11P C13B C14B N3B -174.1(4) . .
C12B C13B C14B C15B -166.2(4) . .
C11P C13B C14B C15B 15.7(7) . .
N3B C14B C15B C16B -7.7(6) . .
C13B C14B C15B C16B 161.3(4) . .
C14B C15B C16B N4B 10.1(6) . .
C14B C15B C16B C17B -159.1(4) . .
N4B C16B C17B C18B -2.0(4) . .
C15B C16B C17B C18B 168.6(4) . .
N4B C16B C17B C16P 176.6(4) . .
C15B C16B C17B C16P -12.9(6) . .
C16B C17B C18B C19B 3.2(4) . .
C16P C17B C18B C19B -175.4(4) . .
C17B C18B C19B N4B -3.4(4) . .
C17B C18B C19B C20B 170.7(4) . .
N1B C1B C20B C19B -5.1(6) . .
C2B C1B C20B C19B 166.3(4) . .
N1B C1B C20B C35B -178.1(3) . .
C2B C1B C20B C35B -6.7(6) . .
N4B C19B C20B C1B 6.0(6) . .
C18B C19B C20B C1B -167.3(4) . .
N4B C19B C20B C35B 179.0(3) . .
C18B C19B C20B C35B 5.7(6) . .
C11B C10B C21B C22B 74.9(5) . .
C9B C10B C21B C22B -95.7(5) . .
C11B C10B C21B C26B -118.5(4) . .
C9B C10B C21B C26B 70.9(5) . .
C26B C21B C22B C23B -2.0(6) . .
C10B C21B C22B C23B 164.5(4) . .
C21B C22B C23B C24B 0.4(7) . .
C21B C22B C23B C27B -175.9(4) . .
C22B C23B C24B C25B 1.1(7) . .
C27B C23B C24B C25B 177.3(4) . .
C23B C24B C25B C26B -1.0(7) . .
C23B C24B C25B C31B -178.9(4) . .
C22B C21B C26B C25B 2.1(6) . .
C10B C21B C26B C25B -164.5(4) . .
C24B C25B C26B C21B -0.6(6) . .
C31B C25B C26B C21B 177.3(4) . .
C22B C23B C27B C30B -63.6(6) . .
C24B C23B C27B C30B 120.3(5) . .
C22B C23B C27B C28B 175.2(4) . .
C24B C23B C27B C28B -0.9(6) . .
C22B C23B C27B C29B 56.6(6) . .
C24B C23B C27B C29B -119.6(5) . .
C24B C25B C31B C33B 132.2(5) . .
C26B C25B C31B C33B -45.5(6) . .
C24B C25B C31B C32B 11.2(6) . .
C26B C25B C31B C32B -166.6(4) . .
C24B C25B C31B C34B -108.4(5) . .
C26B C25B C31B C34B 73.8(5) . .
C1B C20B C35B C36B -77.7(5) . .
C19B C20B C35B C36B 109.1(4) . .
C1B C20B C35B C40B 101.2(4) . .
C19B C20B C35B C40B -72.0(5) . .
C40B C35B C36B C37B 0.2(6) . .
C20B C35B C36B C37B 179.1(4) . .
C35B C36B C37B C38B 0.3(6) . .
C35B C36B C37B C41B -180.0(4) . .
C36B C37B C38B C39B -0.4(7) . .
C41B C37B C38B C39B 179.9(4) . .
C37B C38B C39B C40B 0.0(7) . .
C37B C38B C39B C45B 179.7(4) . .
C36B C35B C40B C39B -0.7(6) . .
C20B C35B C40B C39B -179.6(4) . .
C38B C39B C40B C35B 0.6(6) . .
C45B C39B C40B C35B -179.2(4) . .
C36B C37B C41B C44B 176.0(5) . .
C38B C37B C41B C44B -4.3(7) . .
C36B C37B C41B C43B 56.6(6) . .
C38B C37B C41B C43B -123.7(5) . .
C36B C37B C41B C42B -62.1(6) . .
C38B C37B C41B C42B 117.6(5) . .
C38B C39B C45B C47B 113.9(5) . .
C40B C39B C45B C47B -66.3(6) . .
C38B C39B C45B C48B -122.3(5) . .
C40B C39B C45B C48B 57.5(6) . .
C38B C39B C45B C46B -4.5(7) . .
C40B C39B C45B C46B 175.3(5) . .
C12A C13A C1P N1P -138.3(4) . .
C14A C13A C1P N1P 38.5(6) . .
C12A C13A C1P C2P 35.5(6) . .
C14A C13A C1P C2P -147.6(4) . .
N1P C1P C2P C3P 0.0(6) . .
C13A C1P C2P C3P -173.5(4) . .
C1P C2P C3P C4P 1.7(6) . .
C2P C3P C4P C5P -0.9(6) . .
C3P C4P C5P N1P -1.7(6) . .
C3P C4P C5P C3B 170.9(4) . 2_766
C18A C17A C6P N2P 136.2(4) . .
C16A C17A C6P N2P -41.3(6) . .
C18A C17A C6P C7P -38.6(6) . .
C16A C17A C6P C7P 143.9(4) . .
N2P C6P C7P C8P -1.6(6) . .
C17A C6P C7P C8P 172.9(4) . .
C6P C7P C8P C9P -1.7(7) . .
C7P C8P C9P C10P 2.1(7) . .
C8P C9P C10P N2P 0.5(6) . .
C8P C9P C10P C7B -172.0(4) . 2_766
C12B C13B C11P N3P -136.1(4) . .
C14B C13B C11P N3P 41.6(6) . .
C12B C13B C11P C12P 39.2(6) . .
C14B C13B C11P C12P -143.1(4) . .
N3P C11P C12P C13P 1.9(6) . .
C13B C11P C12P C13P -173.2(4) . .
C11P C12P C13P C14P 0.0(7) . .
C12P C13P C14P C15P -0.4(7) . .
C13P C14P C15P N3P -0.9(7) . .
C13P C14P C15P C7A 173.5(4) . .
C8A C7A C15P N3P 139.4(4) . .
C6A C7A C15P N3P -40.1(6) . .
C8A C7A C15P C14P -35.3(6) . .
C6A C7A C15P C14P 145.2(4) . .
C18B C17B C16P N4P 131.4(4) . .
C16B C17B C16P N4P -46.9(6) . .
C18B C17B C16P C17P -42.8(6) . .
C16B C17B C16P C17P 138.9(4) . .
N4P C16P C17P C18P -0.2(6) . .
C17B C16P C17P C18P 173.6(4) . .
C16P C17P C18P C19P -1.4(6) . .
C17P C18P C19P C20P 0.3(6) . .
C18P C19P C20P N4P 2.8(6) . .
C18P C19P C20P C3A -170.9(4) . .
C2A C3A C20P N4P -131.1(4) . .
C4A C3A C20P N4P 44.2(6) . .
C2A C3A C20P C19P 43.0(6) . .
C4A C3A C20P C19P -141.6(4) . .
C20A C1A N1A C4A 167.7(4) . .
C2A C1A N1A C4A -3.1(5) . .
C20A C1A N1A Ni1 -12.5(6) . .
C2A C1A N1A Ni1 176.7(3) . .
C5A C4A N1A C1A 171.0(4) . .
C3A C4A N1A C1A 0.8(4) . .
C5A C4A N1A Ni1 -8.9(6) . .
C3A C4A N1A Ni1 -179.0(3) . .
C10A C9A N2A C6A -172.2(4) . .
C8A C9A N2A C6A 1.2(4) . .
C10A C9A N2A Ni1 11.4(6) . .
C8A C9A N2A Ni1 -175.2(3) . .
C5A C6A N2A C9A -163.7(4) . .
C7A C6A N2A C9A 2.5(4) . .
C5A C6A N2A Ni1 12.8(6) . .
C7A C6A N2A Ni1 178.9(3) . .
C15A C14A N3A C11A 165.7(4) . .
C13A C14A N3A C11A -2.4(4) . .
C15A C14A N3A Ni1 -9.5(6) . .
C13A C14A N3A Ni1 -177.7(3) . .
C10A C11A N3A C14A 170.1(4) . .
C12A C11A N3A C14A -0.6(4) . .
C10A C11A N3A Ni1 -14.6(5) . .
C12A C11A N3A Ni1 174.8(3) . .
C15A C16A N4A C19A -168.2(4) . .
C17A C16A N4A C19A 0.2(4) . .
C15A C16A N4A Ni1 8.3(6) . .
C17A C16A N4A Ni1 176.7(3) . .
C20A C19A N4A C16A -171.1(4) . .
C18A C19A N4A C16A 2.6(4) . .
C20A C19A N4A Ni1 12.4(6) . .
C18A C19A N4A Ni1 -173.9(3) . .
C5B C4B N1B C1B 170.7(4) . .
C3B C4B N1B C1B 0.7(4) . .
C5B C4B N1B Ni2 -7.5(5) . .
C3B C4B N1B Ni2 -177.4(2) . .
C20B C1B N1B C4B 169.4(4) . .
C2B C1B N1B C4B -3.0(4) . .
C20B C1B N1B Ni2 -12.4(5) . .
C2B C1B N1B Ni2 175.2(2) . .
C10B C9B N2B C6B -170.8(4) . .
C8B C9B N2B C6B 1.1(4) . .
C10B C9B N2B Ni2 9.4(5) . .
C8B C9B N2B Ni2 -178.7(3) . .
C5B C6B N2B C9B -168.2(4) . .
C7B C6B N2B C9B 1.0(4) . .
C5B C6B N2B Ni2 11.6(5) . .
C7B C6B N2B Ni2 -179.2(2) . .
C10B C11B N3B C14B 170.6(4) . .
C12B C11B N3B C14B -1.3(4) . .
C10B C11B N3B Ni2 -9.6(6) . .
C12B C11B N3B Ni2 178.4(3) . .
C15B C14B N3B C11B 168.6(4) . .
C13B C14B N3B C11B -1.6(4) . .
C15B C14B N3B Ni2 -11.1(6) . .
C13B C14B N3B Ni2 178.6(3) . .
C20B C19B N4B C16B -172.0(4) . .
C18B C19B N4B C16B 2.1(4) . .
C20B C19B N4B Ni2 10.8(6) . .
C18B C19B N4B Ni2 -175.1(3) . .
C15B C16B N4B C19B -170.6(4) . .
C17B C16B N4B C19B -0.1(4) . .
C15B C16B N4B Ni2 6.6(6) . .
C17B C16B N4B Ni2 177.1(3) . .
C2P C1P N1P C5P -2.5(5) . .
C13A C1P N1P C5P 171.2(3) . .
C4P C5P N1P C1P 3.4(5) . .
C3B C5P N1P C1P -169.3(3) 2_766 .
C7P C6P N2P C10P 4.2(6) . .
C17A C6P N2P C10P -170.4(3) . .
C9P C10P N2P C6P -3.6(6) . .
C7B C10P N2P C6P 169.1(3) 2_766 .
C12P C11P N3P C15P -3.1(6) . .
C13B C11P N3P C15P 172.0(3) . .
C14P C15P N3P C11P 2.7(6) . .
C7A C15P N3P C11P -171.9(3) . .
C17P C16P N4P C20P 3.0(6) . .
C17B C16P N4P C20P -171.1(3) . .
C19P C20P N4P C16P -4.3(6) . .
C3A C20P N4P C16P 169.7(3) . .
C1A N1A Ni1 N3A -74(4) . .
C4A N1A Ni1 N3A 106(4) . .
C1A N1A Ni1 N4A 21.6(4) . .
C4A N1A Ni1 N4A -158.5(3) . .
C1A N1A Ni1 N2A -158.8(4) . .
C4A N1A Ni1 N2A 21.0(3) . .
C14A N3A Ni1 N1A 116(4) . .
C11A N3A Ni1 N1A -59(4) . .
C14A N3A Ni1 N4A 20.1(3) . .
C11A N3A Ni1 N4A -154.3(3) . .
C14A N3A Ni1 N2A -159.5(3) . .
C11A N3A Ni1 N2A 26.2(3) . .
C16A N4A Ni1 N1A 162.6(3) . .
C19A N4A Ni1 N1A -21.6(3) . .
C16A N4A Ni1 N3A -19.4(3) . .
C19A N4A Ni1 N3A 156.5(3) . .
C16A N4A Ni1 N2A 26(12) . .
C19A N4A Ni1 N2A -159(36) . .
C9A N2A Ni1 N1A 153.0(3) . .
C6A N2A Ni1 N1A -22.8(3) . .
C9A N2A Ni1 N3A -25.0(3) . .
C6A N2A Ni1 N3A 159.2(3) . .
C9A N2A Ni1 N4A -70(12) . .
C6A N2A Ni1 N4A 114(12) . .
C9B N2B Ni2 N4B 140(46) . .
C6B N2B Ni2 N4B -40(30) . .
C9B N2B Ni2 N3B -19.8(3) . .
C6B N2B Ni2 N3B 160.4(3) . .
C9B N2B Ni2 N1B 159.1(3) . .
C6B N2B Ni2 N1B -20.7(3) . .
C19B N4B Ni2 N2B -1(30) . .
C16B N4B Ni2 N2B -177(100) . .
C19B N4B Ni2 N3B 159.0(3) . .
C16B N4B Ni2 N3B -17.7(3) . .
C19B N4B Ni2 N1B -20.0(3) . .
C16B N4B Ni2 N1B 163.4(3) . .
C11B N3B Ni2 N2B 20.1(3) . .
C14B N3B Ni2 N2B -160.2(3) . .
C11B N3B Ni2 N4B -159.8(3) . .
C14B N3B Ni2 N4B 19.9(3) . .
C11B N3B Ni2 N1B -54(8) . .
C14B N3B Ni2 N1B 126(7) . .
C4B N1B Ni2 N2B 18.7(3) . .
C1B N1B Ni2 N2B -159.1(3) . .
C4B N1B Ni2 N4B -161.4(3) . .
C1B N1B Ni2 N4B 20.8(3) . .
C4B N1B Ni2 N3B 93(8) . .
C1B N1B Ni2 N3B -85(8) . .
C4T O1S C1T C2T -8.4(7) . .
O1S C1T C2T C3T 22.8(6) . .
C1T C2T C3T C4T -27.8(7) . .
C1T O1S C4T C3T -10.2(8) . .
C2T C3T C4T O1S 23.8(8) . .
C8T O2S C5T C6T -37.2(19) . .
O2S C5T C6T C7T 22(2) . .
C5T C6T C7T C8T 1(2) . .
C5T O2S C8T C7T 38(2) . .
C6T C7T C8T O2S -24.2(19) . .
C8AT O2AS C5AT C6AT 21(6) . .
O2AS C5AT C6AT C7AT 0(5) . .
C5AT C6AT C7AT C8AT -21(5) . .
C6AT C7AT C8AT O2AS 32(5) . .
C5AT O2AS C8AT C7AT -33(5) . .
C20T O5S C17T C18T 4.0(12) . .
O5S C17T C18T C19T -24.0(14) . .
C17T C18T C19T C20T 32.5(15) . .
C17T O5S C20T C19T 15.3(11) . .
C18T C19T C20T O5S -29.1(13) . .
Cl29 C9S Cl28 C9S 142.8(14) . 2_757
Cl28 C9S Cl28 C9S 0.000(3) 2_757 2_757
C12T C9T O3S C10T -23.1(15) . .
C9T O3S C10T C11T 2.6(15) . .
O3S C10T C11T C12T 20.0(14) . .
C10T C11T C12T C9T -32.5(12) . .
O3S C9T C12T C11T 34.7(11) . .
C16T O4S C13T C14T -20.6(6) . .
O4S C13T C14T C15T -5.4(7) . .
C13T C14T C15T C16T 28.9(8) . .
C13T O4S C16T C15T 41.2(7) . .
C14T C15T C16T O4S -45.7(8) . .
C24T O6S C21T C22T -1(3) . .
O6S C21T C22T C23T -27(3) . .
C21T C22T C23T C24T 41(3) . .
C21T O6S C24T C23T 24(2) . .
C22T C23T C24T O6S -38.7(19) . .
C28T O7S C25T C26T 8(4) . .
O7S C25T C26T C27T -1(4) . .
C25T C26T C27T C28T -5(3) . .
C25T O7S C28T C27T -10(3) . .
C26T C27T C28T O7S 9(3) . .
C32T O8S C29T C30T -20.6(18) . .
O8S C29T C30T C31T 29.1(14) . .
C29T C30T C31T C32T -29.4(19) . .
C30T C31T C32T O8S 19(2) . .
C29T O8S C32T C31T 2(3) . .
