#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:56:44 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265922 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560621.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_1560621
loop_
_publ_author_name
'Miyagawa, Kazuya'
'Hisaki, Ichiro'
'Fukui, Norihito'
'Shinokubo, Hiroshi'
_publ_section_title
;
 Redox-induced reversible [2 + 2] cycloaddition of an etheno-fused
 diporphyrin
;
_journal_issue                   14
_journal_name_full               'Chemical Science'
_journal_page_first              5224
_journal_page_last               5229
_journal_paper_doi               10.1039/D1SC00438G
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C56.08 H50 Cl12.16 N4 Ni Sb'
_chemical_formula_weight         1391.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-13 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                114.680(3)
_cell_angle_beta                 94.469(2)
_cell_angle_gamma                98.787(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2156(2)
_cell_length_b                   20.0257(6)
_cell_length_c                   21.5606(6)
_cell_measurement_reflns_used    9568
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.1480
_cell_measurement_theta_min      2.1140
_cell_volume                     3528.32(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'RIGAKU CrystalClear'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32830
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.861
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.098
_refine_diff_density_min         -1.877
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         13791
_refine_ls_number_restraints     1253
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.2397
_refine_ls_R_factor_gt           0.1965
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.5000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5232
_refine_ls_wR_factor_ref         0.5915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8266
_reflns_number_total             13791
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00438g2.cif
_cod_data_source_block           KM201214
_cod_depositor_comments
'Adding full bibliography for 1560621--1560622.cif.'
_cod_original_cell_volume        3528.31(18)
_cod_database_code               1560621
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4565(9) 0.3932(4) 0.4154(4) 0.0485(16) Uani 1 1 d . U . . .
C2 C 0.4811(10) 0.4619(4) 0.4083(4) 0.0534(17) Uani 1 1 d . U . . .
C3 C 0.4740(9) 0.4408(4) 0.3397(4) 0.0527(17) Uani 1 1 d . U . . .
H2 H 0.487696 0.472571 0.318309 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4427(10) 0.3628(5) 0.3070(4) 0.0554(17) Uani 1 1 d . U . . .
C5 C 0.4341(11) 0.3173(5) 0.2381(5) 0.0637(19) Uani 1 1 d . U . . .
C6 C 0.4105(12) 0.2409(5) 0.2128(5) 0.070(2) Uani 1 1 d . U . . .
C7 C 0.4056(13) 0.1937(6) 0.1406(5) 0.077(2) Uani 1 1 d . U . . .
H3 H 0.410329 0.209285 0.105669 0.092 Uiso 1 1 calc R U . . .
C8 C 0.3930(13) 0.1233(6) 0.1331(5) 0.077(2) Uani 1 1 d . U . . .
H4 H 0.393634 0.080834 0.092764 0.093 Uiso 1 1 calc R U . . .
C9 C 0.3779(12) 0.1267(5) 0.2020(5) 0.072(2) Uani 1 1 d . U . . .
C10 C 0.3594(12) 0.0636(5) 0.2148(5) 0.069(2) Uani 1 1 d . U . . .
C11 C 0.3420(12) 0.0671(5) 0.2784(5) 0.066(2) Uani 1 1 d . U . . .
C12 C 0.3009(12) 0.0019(5) 0.2911(5) 0.072(2) Uani 1 1 d . U . . .
H5 H 0.279844 -0.048168 0.258700 0.086 Uiso 1 1 calc R U . . .
C13 C 0.2995(12) 0.0282(5) 0.3588(5) 0.071(2) Uani 1 1 d . U . . .
H6 H 0.280503 -0.000731 0.382702 0.085 Uiso 1 1 calc R U . . .
C14 C 0.3325(11) 0.1092(5) 0.3889(5) 0.0636(19) Uani 1 1 d . U . . .
C15 C 0.3427(11) 0.1526(5) 0.4577(5) 0.0641(19) Uani 1 1 d . U . . .
C16 C 0.3786(11) 0.2290(5) 0.4865(5) 0.0634(19) Uani 1 1 d . U . . .
C17 C 0.3946(12) 0.2772(5) 0.5583(5) 0.066(2) Uani 1 1 d . U . . .
H7 H 0.379849 0.262078 0.593015 0.079 Uiso 1 1 calc R U . . .
C18 C 0.4338(12) 0.3472(5) 0.5671(5) 0.066(2) Uani 1 1 d . U . . .
H8 H 0.455979 0.390160 0.608882 0.079 Uiso 1 1 calc R U . . .
C19 C 0.4354(10) 0.3436(4) 0.5001(4) 0.0547(17) Uani 1 1 d . U . . .
C20 C 0.4610(10) 0.4041(4) 0.4835(4) 0.0538(17) Uani 1 1 d . U . . .
C21 C 0.4933(9) 0.4814(4) 0.5230(4) 0.0522(17) Uani 1 1 d . U . . .
N1 N 0.4303(8) 0.3328(3) 0.3561(3) 0.0505(14) Uani 1 1 d . U . . .
N2 N 0.3900(9) 0.1979(4) 0.2489(4) 0.0612(16) Uani 1 1 d . U . . .
N3 N 0.3578(9) 0.1317(4) 0.3388(4) 0.0622(16) Uani 1 1 d . U . . .
N4 N 0.4048(8) 0.2726(4) 0.4492(3) 0.0543(15) Uani 1 1 d . U . . .
Ni1 Ni 0.39503(12) 0.23290(5) 0.34783(5) 0.0542(5) Uani 1 1 d . U . . .
C22 C 0.4514(8) 0.3516(4) 0.1895(4) 0.075(2) Uani 1 1 d G U . . .
C23 C 0.5923(7) 0.3674(5) 0.1739(4) 0.086(3) Uani 1 1 d G U . . .
C24 C 0.6111(8) 0.3946(5) 0.1247(4) 0.105(3) Uani 1 1 d G U . . .
H9 H 0.705407 0.405234 0.114307 0.126 Uiso 1 1 calc R U . . .
C25 C 0.4889(11) 0.4061(5) 0.0912(4) 0.108(3) Uani 1 1 d G U . . .
C26 C 0.3480(9) 0.3902(5) 0.1068(4) 0.098(3) Uani 1 1 d G U . . .
H10 H 0.266269 0.397886 0.084407 0.117 Uiso 1 1 calc R U . . .
C27 C 0.3292(7) 0.3630(5) 0.1560(4) 0.091(3) Uani 1 1 d G U . . .
C28 C 0.7273(18) 0.3611(9) 0.2089(8) 0.114(5) Uani 1 1 d . U . . .
H16 H 0.811164 0.374793 0.189728 0.172 Uiso 1 1 calc R U . . .
H17 H 0.740002 0.394172 0.257298 0.172 Uiso 1 1 calc R U . . .
H18 H 0.719954 0.310360 0.202735 0.172 Uiso 1 1 calc R U . . .
C29 C 0.513(2) 0.4279(10) 0.0344(9) 0.126(5) Uani 1 1 d . U . . .
H19 H 0.617819 0.436393 0.031990 0.189 Uiso 1 1 calc R U . . .
H20 H 0.460888 0.388362 -0.008614 0.189 Uiso 1 1 calc R U . . .
H21 H 0.477585 0.473049 0.043112 0.189 Uiso 1 1 calc R U . . .
C30 C 0.1794(17) 0.3500(9) 0.1763(8) 0.112(4) Uani 1 1 d . U . . .
H22 H 0.186530 0.331292 0.210517 0.168 Uiso 1 1 calc R U . . .
H23 H 0.145398 0.396490 0.194971 0.168 Uiso 1 1 calc R U . . .
H24 H 0.110341 0.314051 0.136376 0.168 Uiso 1 1 calc R U . . .
C31 C 0.3561(8) -0.0097(3) 0.1565(3) 0.080(2) Uani 1 1 d G U . . .
C32 C 0.2496(8) -0.0400(4) 0.0974(4) 0.087(3) Uani 1 1 d G U . . .
H11 H 0.171457 -0.016250 0.095310 0.104 Uiso 1 1 calc R U . . .
C33 C 0.2598(9) -0.1059(4) 0.0414(3) 0.105(3) Uani 1 1 d G U . . .
C34 C 0.3765(10) -0.1415(4) 0.0446(3) 0.102(3) Uani 1 1 d G U . . .
H12 H 0.383384 -0.185591 0.007125 0.123 Uiso 1 1 calc R U . . .
C35 C 0.4830(8) -0.1112(4) 0.1037(4) 0.091(3) Uani 1 1 d G U . . .
C36 C 0.4728(8) -0.0453(4) 0.1596(3) 0.077(2) Uani 1 1 d G U . . .
H13 H 0.544057 -0.024999 0.199154 0.092 Uiso 1 1 calc R U . . .
C37 C 0.1632(16) -0.1275(7) -0.0311(7) 0.119(4) Uani 1 1 d D U . . .
C38 C 0.0081(16) -0.1358(9) -0.0113(10) 0.138(5) Uani 1 1 d D U . . .
H25 H -0.000430 -0.089663 0.026285 0.208 Uiso 1 1 calc R U . . .
H26 H -0.065265 -0.147126 -0.050310 0.208 Uiso 1 1 calc R U . . .
H27 H -0.007501 -0.175661 0.002663 0.208 Uiso 1 1 calc R U . . .
C39 C 0.176(2) -0.2012(8) -0.0909(9) 0.151(6) Uani 1 1 d D U . . .
H28 H 0.272843 -0.196353 -0.103579 0.227 Uiso 1 1 calc R U . . .
H29 H 0.159720 -0.240976 -0.076826 0.227 Uiso 1 1 calc R U . . .
H30 H 0.101957 -0.212441 -0.129799 0.227 Uiso 1 1 calc R U . . .
C44 C 0.3254(8) 0.1181(4) 0.5055(3) 0.071(2) Uani 1 1 d G U . . .
C45 C 0.4456(6) 0.1014(4) 0.5354(4) 0.079(2) Uani 1 1 d G U . . .
C46 C 0.4250(8) 0.0700(5) 0.5814(4) 0.092(3) Uani 1 1 d G U . . .
H14 H 0.505441 0.058903 0.601394 0.110 Uiso 1 1 calc R U . . .
C47 C 0.2843(9) 0.0553(5) 0.5977(4) 0.092(3) Uani 1 1 d G U . . .
C48 C 0.1641(7) 0.0719(5) 0.5678(4) 0.094(3) Uani 1 1 d G U . . .
H15 H 0.069959 0.062070 0.578695 0.113 Uiso 1 1 calc R U . . .
C49 C 0.1847(7) 0.1033(4) 0.5218(4) 0.081(2) Uani 1 1 d G U . . .
C50 C 0.5968(16) 0.1187(8) 0.5195(8) 0.101(4) Uani 1 1 d . U . . .
H31 H 0.666176 0.103769 0.544249 0.151 Uiso 1 1 calc R U . . .
H32 H 0.596628 0.091940 0.470788 0.151 Uiso 1 1 calc R U . . .
H33 H 0.625259 0.171706 0.533368 0.151 Uiso 1 1 calc R U . . .
C51 C 0.271(2) 0.0246(10) 0.6492(8) 0.116(4) Uani 1 1 d . U . . .
H34 H 0.169175 0.016799 0.655986 0.174 Uiso 1 1 calc R U . . .
H35 H 0.303218 -0.022404 0.632744 0.174 Uiso 1 1 calc R U . . .
H36 H 0.331930 0.059365 0.692246 0.174 Uiso 1 1 calc R U . . .
C52 C 0.0516(17) 0.1213(8) 0.4896(8) 0.103(4) Uani 1 1 d . U . . .
H37 H 0.083314 0.142552 0.459177 0.154 Uiso 1 1 calc R U . . .
H38 H -0.021962 0.076106 0.463941 0.154 Uiso 1 1 calc R U . . .
H39 H 0.009689 0.156674 0.525506 0.154 Uiso 1 1 calc R U . . .
C58 C 0.635(2) -0.2073(8) 0.0383(7) 0.136(5) Uani 1 1 d D U . . .
H40 H 0.651240 -0.185365 0.006809 0.205 Uiso 1 1 calc R U . . .
H41 H 0.716359 -0.230286 0.043025 0.205 Uiso 1 1 calc R U . . .
H42 H 0.544200 -0.244673 0.020676 0.205 Uiso 1 1 calc R U . . .
C55 C 0.7679(16) -0.0868(8) 0.1376(7) 0.124(5) Uani 1 1 d D U . . .
H43 H 0.760223 -0.048444 0.181894 0.186 Uiso 1 1 calc R U . . .
H44 H 0.848849 -0.110181 0.142444 0.186 Uiso 1 1 calc R U . . .
H45 H 0.785715 -0.064740 0.106291 0.186 Uiso 1 1 calc R U . . .
C56 C 0.6222(16) -0.1461(7) 0.1090(5) 0.118(4) Uani 1 1 d D U . . .
C57 C 0.596(2) -0.1811(9) 0.1595(7) 0.141(6) Uani 1 1 d D U . . .
H46 H 0.587966 -0.142702 0.203772 0.211 Uiso 1 1 calc R U . . .
H47 H 0.505228 -0.218431 0.141970 0.211 Uiso 1 1 calc R U . . .
H48 H 0.677387 -0.204045 0.164319 0.211 Uiso 1 1 calc R U . . .
C53 C 0.184(2) -0.0655(9) -0.0555(9) 0.142(6) Uani 1 1 d D U . . .
H49 H 0.281702 -0.059893 -0.068088 0.213 Uiso 1 1 calc R U . . .
H50 H 0.110584 -0.078669 -0.094900 0.213 Uiso 1 1 calc R U . . .
H51 H 0.174403 -0.019024 -0.018916 0.213 Uiso 1 1 calc R U . . .
Sb1 Sb 0.88741(19) 0.22110(12) 0.33927(11) 0.1032(9) Uani 0.501(3) 1 d D U P A
1
Cl1 Cl 0.7779(10) 0.3271(6) 0.3738(5) 0.128(3) Uani 0.501(3) 1 d D U P A 1
Cl2 Cl 1.0543(7) 0.2652(5) 0.2832(4) 0.107(2) Uani 0.501(3) 1 d D U P A 1
Cl3 Cl 1.0611(8) 0.2816(5) 0.4417(5) 0.119(2) Uani 0.501(3) 1 d D U P A 1
Cl4 Cl 0.9853(8) 0.1107(4) 0.3008(4) 0.103(2) Uani 0.501(3) 1 d D U P A 1
Cl5 Cl 0.7282(7) 0.1657(4) 0.2354(3) 0.0963(18) Uani 0.501(3) 1 d D U P A 1
Cl6 Cl 0.7315(9) 0.1739(5) 0.3909(4) 0.116(2) Uani 0.501(3) 1 d D U P A 1
Sb2 Sb 0.000000 0.500000 0.000000 0.1429(17) Uani 0.513(5) 2 d S U P B 2
Cl11 Cl 0.2229(16) 0.5625(8) 0.0763(7) 0.191(5) Uani 0.513(5) 1 d . U P B 2
Cl12 Cl -0.035(2) 0.4021(11) 0.0260(11) 0.230(7) Uani 0.513(5) 1 d . U P B 2
Cl13 Cl -0.135(3) 0.5892(15) 0.0601(13) 0.295(11) Uani 0.513(5) 1 d . U P B 2
Cl7 Cl 1.6354(8) 0.7398(3) 0.2795(2) 0.0850(17) Uani 0.501(3) 1 d . U P A 1
Cl8 Cl 1.6716(8) 0.5777(3) 0.2634(3) 0.0902(17) Uani 0.501(3) 1 d . U P A 1
Cl9 Cl 1.3727(7) 0.5984(4) 0.2635(3) 0.102(2) Uani 0.501(3) 1 d . U P A 1
Cl10 Cl 1.6920(11) 0.6408(4) 0.1474(3) 0.117(2) Uani 0.501(3) 1 d . U P A 1
C59 C 1.514(3) 0.5926(13) 0.2153(12) 0.083(4) Uani 0.501(3) 1 d . U P A 1
C60 C 1.547(3) 0.6569(13) 0.2059(11) 0.085(4) Uani 0.501(3) 1 d . U P A 1
Cl18 Cl 0.3117(9) -0.1977(5) 0.2724(6) 0.139(3) Uani 0.513(5) 1 d D U P B 1
Cl19 Cl 0.0005(12) -0.1417(6) 0.2826(6) 0.154(4) Uani 0.513(5) 1 d D U P B 1
Cl20 Cl 0.1199(14) -0.1982(6) 0.1454(5) 0.161(4) Uani 0.513(5) 1 d D U P B 1
Cl21 Cl 0.0396(13) -0.2995(8) 0.2823(8) 0.183(5) Uani 0.513(5) 1 d D U P B 1
C63 C 0.139(2) -0.2623(17) 0.2322(11) 0.164(6) Uani 0.513(5) 1 d D U P B 1
C64 C 0.038(4) -0.2183(9) 0.2094(11) 0.162(6) Uani 0.513(5) 1 d D U P B 1
Sb3 Sb 0.9805(6) 0.4580(4) 0.5451(4) 0.162(3) Uani 0.242(3) 1 d D U P C 3
Cl22 Cl 1.1382(17) 0.4449(11) 0.6273(8) 0.197(7) Uani 0.242(3) 1 d D U P C 3
Cl23 Cl 0.8681(19) 0.5356(10) 0.6323(8) 0.215(10) Uani 0.242(3) 1 d D U P C 3
Cl24 Cl 0.8261(17) 0.4716(11) 0.4633(8) 0.176(11) Uani 0.242(3) 1 d D U P C 3
Cl25 Cl 0.8111(17) 0.3542(8) 0.5338(10) 0.199(8) Uani 0.242(3) 1 d D U P C 3
Cl26 Cl 1.0961(17) 0.3809(8) 0.4586(8) 0.175(8) Uani 0.242(3) 1 d D U P C 3
Cl27 Cl 1.1529(17) 0.5623(7) 0.5569(9) 0.153(8) Uani 0.242(3) 1 d D U P C 3
Cl28 Cl 1.1796(10) 0.4815(7) 0.5879(7) 0.173(4) Uani 0.513(5) 1 d D U P B 2
Cl29 Cl 0.7637(12) 0.3583(8) 0.5812(8) 0.204(5) Uani 0.513(5) 1 d D U P B 2
Cl30 Cl 0.8666(13) 0.5144(8) 0.5820(9) 0.222(6) Uani 0.513(5) 1 d D U P B 2
C65 C 0.9833(15) 0.4471(10) 0.563(2) 0.184(5) Uani 0.513(5) 1 d D U P B 2
Cl31 Cl 1.0693(16) 0.3928(10) 0.6693(9) 0.263(7) Uani 0.513(5) 1 d D U P B 2
C66 C 0.9601(17) 0.391(3) 0.5963(19) 0.194(6) Uani 0.513(5) 1 d D U P B 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'
Sb Sb -0.5866 1.5461 '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
_geom_angle_publ_flag
N1 C1 C20 133.1(7) . . ?
N1 C1 C2 113.6(7) . . ?
C20 C1 C2 113.3(7) . . ?
C3 C2 C21 150.6(8) . 2_666 ?
C3 C2 C1 105.1(7) . . ?
C21 C2 C1 104.2(7) 2_666 . ?
C2 C3 C4 107.5(7) . . ?
C5 C4 C3 127.6(8) . . ?
C5 C4 N1 121.4(8) . . ?
C3 C4 N1 110.8(7) . . ?
C4 C5 C6 121.9(9) . . ?
C4 C5 C22 119.2(8) . . ?
C6 C5 C22 118.9(8) . . ?
C5 C6 N2 128.1(9) . . ?
C5 C6 C7 121.4(9) . . ?
N2 C6 C7 110.5(8) . . ?
C8 C7 C6 107.2(10) . . ?
C7 C8 C9 105.9(9) . . ?
N2 C9 C10 126.3(9) . . ?
N2 C9 C8 110.6(9) . . ?
C10 C9 C8 123.1(9) . . ?
C11 C10 C9 122.6(9) . . ?
C11 C10 C31 119.5(8) . . ?
C9 C10 C31 117.9(9) . . ?
C10 C11 N3 126.0(8) . . ?
C10 C11 C12 123.8(8) . . ?
N3 C11 C12 110.2(8) . . ?
C13 C12 C11 105.8(8) . . ?
C12 C13 C14 108.6(9) . . ?
N3 C14 C15 128.0(8) . . ?
N3 C14 C13 109.3(8) . . ?
C15 C14 C13 122.6(9) . . ?
C16 C15 C14 122.7(9) . . ?
C16 C15 C44 116.7(8) . . ?
C14 C15 C44 120.5(8) . . ?
C15 C16 N4 125.2(8) . . ?
C15 C16 C17 125.2(9) . . ?
N4 C16 C17 109.6(7) . . ?
C18 C17 C16 108.3(8) . . ?
C17 C18 C19 106.2(8) . . ?
N4 C19 C20 119.9(7) . . ?
N4 C19 C18 113.4(7) . . ?
C20 C19 C18 126.8(7) . . ?
C1 C20 C21 105.7(7) . . ?
C1 C20 C19 121.3(7) . . ?
C21 C20 C19 133.1(8) . . ?
C20 C21 C2 143.2(8) . 2_666 ?
C20 C21 C21 109.1(8) . 2_666 ?
C2 C21 C21 107.7(8) 2_666 2_666 ?
C1 N1 C4 102.9(6) . . ?
C1 N1 Ni1 124.0(5) . . ?
C4 N1 Ni1 133.0(5) . . ?
C9 N2 C6 105.5(8) . . ?
C9 N2 Ni1 126.5(7) . . ?
C6 N2 Ni1 127.7(6) . . ?
C14 N3 C11 106.1(7) . . ?
C14 N3 Ni1 127.5(6) . . ?
C11 N3 Ni1 126.3(6) . . ?
C19 N4 C16 102.4(7) . . ?
C19 N4 Ni1 131.7(6) . . ?
C16 N4 Ni1 125.9(5) . . ?
N1 Ni1 N3 179.4(3) . . ?
N1 Ni1 N2 87.8(3) . . ?
N3 Ni1 N2 91.8(3) . . ?
N1 Ni1 N4 90.0(3) . . ?
N3 Ni1 N4 90.3(3) . . ?
N2 Ni1 N4 177.7(3) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C5 118.4(6) . . ?
C27 C22 C5 121.4(6) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 C28 123.9(8) . . ?
C24 C23 C28 116.1(8) . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 C29 122.2(10) . . ?
C24 C25 C29 117.5(10) . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 C30 120.5(7) . . ?
C22 C27 C30 119.4(7) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C10 122.5(6) . . ?
C36 C31 C10 117.3(6) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 C37 118.3(6) . . ?
C34 C33 C37 119.8(6) . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C56 122.6(6) . . ?
C36 C35 C56 117.4(6) . . ?
C35 C36 C31 120.0 . . ?
C38 C37 C39 109.1(9) . . ?
C38 C37 C53 108.9(9) . . ?
C39 C37 C53 108.4(9) . . ?
C38 C37 C33 99.1(11) . . ?
C39 C37 C33 116.6(12) . . ?
C53 C37 C33 114.2(12) . . ?
C45 C44 C49 120.0 . . ?
C45 C44 C15 121.8(6) . . ?
C49 C44 C15 118.2(6) . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C50 120.2(6) . . ?
C46 C45 C50 119.7(6) . . ?
C47 C46 C45 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 C51 117.3(9) . . ?
C48 C47 C51 122.7(9) . . ?
C49 C48 C47 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 C52 119.3(7) . . ?
C44 C49 C52 120.7(7) . . ?
C58 C56 C57 109.6(8) . . ?
C58 C56 C55 109.4(8) . . ?
C57 C56 C55 108.9(8) . . ?
C58 C56 C35 110.5(11) . . ?
C57 C56 C35 105.9(12) . . ?
C55 C56 C35 112.5(11) . . ?
Cl6 Sb1 Cl5 93.1(3) . . ?
Cl6 Sb1 Cl2 177.3(3) . . ?
Cl5 Sb1 Cl2 86.5(3) . . ?
Cl6 Sb1 Cl1 89.2(3) . . ?
Cl5 Sb1 Cl1 90.0(3) . . ?
Cl2 Sb1 Cl1 93.4(3) . . ?
Cl6 Sb1 Cl3 90.8(3) . . ?
Cl5 Sb1 Cl3 176.0(3) . . ?
Cl2 Sb1 Cl3 89.5(3) . . ?
Cl1 Sb1 Cl3 89.9(3) . . ?
Cl6 Sb1 Cl4 89.5(3) . . ?
Cl5 Sb1 Cl4 87.3(3) . . ?
Cl2 Sb1 Cl4 87.8(3) . . ?
Cl1 Sb1 Cl4 176.9(3) . . ?
Cl3 Sb1 Cl4 93.0(3) . . ?
Cl12 Sb2 Cl12 180.0(3) 2_565 . ?
Cl12 Sb2 Cl13 68.2(9) 2_565 . ?
Cl12 Sb2 Cl13 111.8(9) . . ?
Cl13 Sb2 Cl13 180.0 2_565 . ?
Cl12 Sb2 Cl11 84.4(6) 2_565 . ?
Cl12 Sb2 Cl11 95.6(6) . . ?
Cl13 Sb2 Cl11 85.2(7) 2_565 . ?
Cl13 Sb2 Cl11 94.9(7) . . ?
C60 C59 Cl9 109.9(19) . . ?
C60 C59 Cl8 113.2(18) . . ?
Cl9 C59 Cl8 105.8(12) . . ?
C59 C60 Cl7 116.6(17) . . ?
C59 C60 Cl10 105.8(18) . . ?
Cl7 C60 Cl10 103.1(13) . . ?
C64 C63 Cl18 105(2) . . ?
C64 C63 Cl21 107.1(14) . . ?
Cl18 C63 Cl21 118.4(9) . . ?
C63 C64 Cl20 106.8(13) . . ?
C63 C64 Cl19 111(2) . . ?
Cl20 C64 Cl19 118.0(9) . . ?
Cl24 Sb3 Cl27 95.1(6) 2_766 2_766 ?
Cl24 Sb3 Cl25 162.2(7) 2_766 . ?
Cl27 Sb3 Cl25 83.8(6) 2_766 . ?
Cl24 Sb3 Cl24 93.7(6) 2_766 . ?
Cl27 Sb3 Cl24 17.6(7) 2_766 . ?
Cl25 Sb3 Cl24 90.5(3) . . ?
Cl24 Sb3 Cl23 106.9(7) 2_766 . ?
Cl27 Sb3 Cl23 106.7(7) 2_766 . ?
Cl25 Sb3 Cl23 90.3(3) . . ?
Cl24 Sb3 Cl23 90.4(3) . . ?
Cl24 Sb3 Cl26 72.6(7) 2_766 . ?
Cl27 Sb3 Cl26 74.0(7) 2_766 . ?
Cl25 Sb3 Cl26 90.2(3) . . ?
Cl24 Sb3 Cl26 90.2(3) . . ?
Cl23 Sb3 Cl26 179.2(4) . . ?
Cl24 Sb3 Cl22 85.8(6) 2_766 . ?
Cl27 Sb3 Cl22 162.4(7) 2_766 . ?
Cl25 Sb3 Cl22 90.0(3) . . ?
Cl24 Sb3 Cl22 179.4(4) . . ?
Cl23 Sb3 Cl22 89.8(3) . . ?
Cl26 Sb3 Cl22 89.6(3) . . ?
Cl24 Sb3 Cl27 17.5(7) 2_766 . ?
Cl27 Sb3 Cl27 96.6(5) 2_766 . ?
Cl25 Sb3 Cl27 179.5(4) . . ?
Cl24 Sb3 Cl27 90.0(3) . . ?
Cl23 Sb3 Cl27 89.8(3) . . ?
Cl26 Sb3 Cl27 89.7(3) . . ?
Cl22 Sb3 Cl27 89.5(3) . . ?
Cl27 Cl24 Sb3 78.6(19) 2_766 . ?
Sb3 Cl24 Sb3 86.3(6) 2_766 . ?
Cl24 Cl27 Sb3 68(2) 2_766 . ?
Sb3 Cl27 Sb3 83.4(5) 2_766 . ?
C66 C65 Cl28 100.3(14) . . ?
C66 C65 Cl30 118(3) . . ?
Cl28 C65 Cl30 117.8(9) . . ?
C65 C66 Cl29 104.3(13) . . ?
C65 C66 Cl31 128(3) . . ?
Cl29 C66 Cl31 119.6(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.314(9) . ?
C1 C20 1.387(11) . ?
C1 C2 1.433(11) . ?
C2 C3 1.350(11) . ?
C2 C21 1.413(11) 2_666 ?
C3 C4 1.389(11) . ?
C4 C5 1.368(12) . ?
C4 N1 1.423(10) . ?
C5 C6 1.368(13) . ?
C5 C22 1.480(11) . ?
C6 N2 1.382(13) . ?
C6 C7 1.438(13) . ?
C7 C8 1.335(15) . ?
C8 C9 1.476(15) . ?
C9 N2 1.341(11) . ?
C9 C10 1.391(14) . ?
C10 C11 1.368(14) . ?
C10 C31 1.475(10) . ?
C11 N3 1.377(11) . ?
C11 C12 1.446(13) . ?
C12 C13 1.330(14) . ?
C13 C14 1.443(12) . ?
C14 N3 1.356(12) . ?
C14 C15 1.358(13) . ?
C15 C16 1.362(12) . ?
C15 C44 1.466(10) . ?
C16 N4 1.420(11) . ?
C16 C17 1.422(13) . ?
C17 C18 1.319(13) . ?
C18 C19 1.417(13) . ?
C19 N4 1.353(10) . ?
C19 C20 1.394(12) . ?
C20 C21 1.390(11) . ?
C21 C21 1.470(16) 2_666 ?
N1 Ni1 1.906(6) . ?
N2 Ni1 1.941(7) . ?
N3 Ni1 1.926(7) . ?
N4 Ni1 1.979(7) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 C28 1.454(19) . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C25 C29 1.484(16) . ?
C26 C27 1.3900 . ?
C27 C30 1.498(18) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 C37 1.589(17) . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C35 C56 1.570(16) . ?
C37 C38 1.528(7) . ?
C37 C39 1.529(7) . ?
C37 C53 1.532(7) . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C45 C50 1.484(16) . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C47 C51 1.483(14) . ?
C48 C49 1.3900 . ?
C49 C52 1.525(16) . ?
C58 C56 1.534(7) . ?
C55 C56 1.538(7) . ?
C56 C57 1.537(7) . ?
Sb1 Cl6 2.215(8) . ?
Sb1 Cl5 2.305(6) . ?
Sb1 Cl2 2.318(5) . ?
Sb1 Cl1 2.352(8) . ?
Sb1 Cl3 2.351(8) . ?
Sb1 Cl4 2.362(7) . ?
Sb2 Cl12 2.24(2) 2_565 ?
Sb2 Cl12 2.24(2) . ?
Sb2 Cl13 2.33(3) 2_565 ?
Sb2 Cl13 2.33(3) . ?
Sb2 Cl11 2.337(11) . ?
Sb2 Cl11 2.337(11) 2_565 ?
Cl7 C60 1.77(2) . ?
Cl8 C59 1.85(3) . ?
Cl9 C59 1.72(2) . ?
Cl10 C60 1.88(3) . ?
C59 C60 1.38(3) . ?
Cl18 C63 1.780(10) . ?
Cl19 C64 1.785(10) . ?
Cl20 C64 1.779(10) . ?
Cl21 C63 1.785(10) . ?
C63 C64 1.561(10) . ?
Sb3 Cl24 2.17(2) 2_766 ?
Sb3 Cl27 2.28(2) 2_766 ?
Sb3 Cl25 2.311(8) . ?
Sb3 Cl24 2.311(8) . ?
Sb3 Cl23 2.319(8) . ?
Sb3 Cl26 2.323(8) . ?
Sb3 Cl22 2.330(8) . ?
Sb3 Cl27 2.330(8) . ?
Sb3 Sb3 3.065(15) 2_766 ?
Cl24 Cl27 0.70(3) 2_766 ?
Cl28 C65 1.787(10) . ?
Cl29 C66 1.782(10) . ?
Cl30 C65 1.787(10) . ?
C65 C66 1.561(10) . ?
Cl31 C66 1.783(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.3(10) . . . . ?
C20 C1 C2 C3 179.5(8) . . . . ?
N1 C1 C2 C21 -180.0(7) . . . 2_666 ?
C20 C1 C2 C21 1.8(10) . . . 2_666 ?
C21 C2 C3 C4 177.0(15) 2_666 . . . ?
C1 C2 C3 C4 1.5(9) . . . . ?
C2 C3 C4 C5 -175.9(9) . . . . ?
C2 C3 C4 N1 -0.4(10) . . . . ?
C3 C4 C5 C6 176.2(10) . . . . ?
N1 C4 C5 C6 1.2(15) . . . . ?
C3 C4 C5 C22 -3.5(15) . . . . ?
N1 C4 C5 C22 -178.5(8) . . . . ?
C4 C5 C6 N2 1.1(17) . . . . ?
C22 C5 C6 N2 -179.2(9) . . . . ?
C4 C5 C6 C7 -178.3(10) . . . . ?
C22 C5 C6 C7 1.4(15) . . . . ?
C5 C6 C7 C8 175.2(11) . . . . ?
N2 C6 C7 C8 -4.3(13) . . . . ?
C6 C7 C8 C9 4.5(12) . . . . ?
C7 C8 C9 N2 -3.4(12) . . . . ?
C7 C8 C9 C10 178.8(11) . . . . ?
N2 C9 C10 C11 4.1(18) . . . . ?
C8 C9 C10 C11 -178.4(10) . . . . ?
N2 C9 C10 C31 -176.9(9) . . . . ?
C8 C9 C10 C31 0.5(15) . . . . ?
C9 C10 C11 N3 -8.2(17) . . . . ?
C31 C10 C11 N3 172.8(9) . . . . ?
C9 C10 C11 C12 170.6(10) . . . . ?
C31 C10 C11 C12 -8.4(15) . . . . ?
C10 C11 C12 C13 178.3(10) . . . . ?
N3 C11 C12 C13 -2.7(12) . . . . ?
C11 C12 C13 C14 2.5(12) . . . . ?
C12 C13 C14 N3 -1.6(12) . . . . ?
C12 C13 C14 C15 -178.4(10) . . . . ?
N3 C14 C15 C16 1.6(17) . . . . ?
C13 C14 C15 C16 177.8(10) . . . . ?
N3 C14 C15 C44 -174.0(9) . . . . ?
C13 C14 C15 C44 2.3(15) . . . . ?
C14 C15 C16 N4 2.1(16) . . . . ?
C44 C15 C16 N4 177.8(8) . . . . ?
C14 C15 C16 C17 -178.3(10) . . . . ?
C44 C15 C16 C17 -2.6(15) . . . . ?
C15 C16 C17 C18 178.2(10) . . . . ?
N4 C16 C17 C18 -2.1(12) . . . . ?
C16 C17 C18 C19 2.9(11) . . . . ?
C17 C18 C19 N4 -2.9(11) . . . . ?
C17 C18 C19 C20 175.5(9) . . . . ?
N1 C1 C20 C21 -179.4(9) . . . . ?
C2 C1 C20 C21 -1.7(10) . . . . ?
N1 C1 C20 C19 0.4(15) . . . . ?
C2 C1 C20 C19 178.2(8) . . . . ?
N4 C19 C20 C1 -0.3(13) . . . . ?
C18 C19 C20 C1 -178.6(9) . . . . ?
N4 C19 C20 C21 179.5(9) . . . . ?
C18 C19 C20 C21 1.2(16) . . . . ?
C1 C20 C21 C2 -178.8(12) . . . 2_666 ?
C19 C20 C21 C2 1(2) . . . 2_666 ?
C1 C20 C21 C21 0.8(12) . . . 2_666 ?
C19 C20 C21 C21 -179.0(10) . . . 2_666 ?
C20 C1 N1 C4 179.7(9) . . . . ?
C2 C1 N1 C4 1.9(9) . . . . ?
C20 C1 N1 Ni1 -2.8(13) . . . . ?
C2 C1 N1 Ni1 179.4(6) . . . . ?
C5 C4 N1 C1 174.9(9) . . . . ?
C3 C4 N1 C1 -0.9(9) . . . . ?
C5 C4 N1 Ni1 -2.3(13) . . . . ?
C3 C4 N1 Ni1 -178.1(6) . . . . ?
C10 C9 N2 C6 178.5(11) . . . . ?
C8 C9 N2 C6 0.7(12) . . . . ?
C10 C9 N2 Ni1 3.3(16) . . . . ?
C8 C9 N2 Ni1 -174.4(7) . . . . ?
C5 C6 N2 C9 -177.4(11) . . . . ?
C7 C6 N2 C9 2.1(12) . . . . ?
C5 C6 N2 Ni1 -2.3(16) . . . . ?
C7 C6 N2 Ni1 177.1(7) . . . . ?
C15 C14 N3 C11 176.4(10) . . . . ?
C13 C14 N3 C11 -0.2(11) . . . . ?
C15 C14 N3 Ni1 -7.4(16) . . . . ?
C13 C14 N3 Ni1 176.0(7) . . . . ?
C10 C11 N3 C14 -179.3(10) . . . . ?
C12 C11 N3 C14 1.8(11) . . . . ?
C10 C11 N3 Ni1 4.5(15) . . . . ?
C12 C11 N3 Ni1 -174.5(7) . . . . ?
C20 C19 N4 C16 -177.0(8) . . . . ?
C18 C19 N4 C16 1.5(10) . . . . ?
C20 C19 N4 Ni1 2.8(13) . . . . ?
C18 C19 N4 Ni1 -178.7(7) . . . . ?
C15 C16 N4 C19 179.9(9) . . . . ?
C17 C16 N4 C19 0.3(10) . . . . ?
C15 C16 N4 Ni1 0.1(14) . . . . ?
C17 C16 N4 Ni1 -179.5(6) . . . . ?
C4 C5 C22 C23 92.6(10) . . . . ?
C6 C5 C22 C23 -87.1(10) . . . . ?
C4 C5 C22 C27 -92.0(10) . . . . ?
C6 C5 C22 C27 88.3(10) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C5 C22 C23 C24 175.5(8) . . . . ?
C27 C22 C23 C28 176.5(10) . . . . ?
C5 C22 C23 C28 -8.0(11) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C28 C23 C24 C25 -176.8(9) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 C29 -174.0(11) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C29 C25 C26 C27 173.7(12) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C25 C26 C27 C30 176.4(10) . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C5 C22 C27 C26 -175.3(8) . . . . ?
C23 C22 C27 C30 -176.4(9) . . . . ?
C5 C22 C27 C30 8.3(10) . . . . ?
C11 C10 C31 C32 118.3(9) . . . . ?
C9 C10 C31 C32 -60.7(11) . . . . ?
C11 C10 C31 C36 -67.6(11) . . . . ?
C9 C10 C31 C36 113.5(9) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C10 C31 C32 C33 174.0(8) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 C37 -164.5(9) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C37 C33 C34 C35 164.2(9) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C33 C34 C35 C56 -176.6(9) . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C56 C35 C36 C31 176.8(8) . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C10 C31 C36 C35 -174.3(8) . . . . ?
C32 C33 C37 C38 -62.1(9) . . . . ?
C34 C33 C37 C38 133.4(7) . . . . ?
C32 C33 C37 C39 -178.9(7) . . . . ?
C34 C33 C37 C39 16.6(11) . . . . ?
C32 C33 C37 C53 53.4(10) . . . . ?
C34 C33 C37 C53 -111.1(9) . . . . ?
C16 C15 C44 C45 -87.3(10) . . . . ?
C14 C15 C44 C45 88.4(10) . . . . ?
C16 C15 C44 C49 91.5(9) . . . . ?
C14 C15 C44 C49 -92.8(10) . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
C15 C44 C45 C46 178.8(8) . . . . ?
C49 C44 C45 C50 -178.5(9) . . . . ?
C15 C44 C45 C50 0.3(10) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C50 C45 C46 C47 178.5(9) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C45 C46 C47 C51 -177.7(10) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C51 C47 C48 C49 177.6(11) . . . . ?
C47 C48 C49 C44 0.0 . . . . ?
C47 C48 C49 C52 -179.9(9) . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
C15 C44 C49 C48 -178.8(7) . . . . ?
C45 C44 C49 C52 179.9(9) . . . . ?
C15 C44 C49 C52 1.1(10) . . . . ?
C34 C35 C56 C58 9.3(10) . . . . ?
C36 C35 C56 C58 -167.4(7) . . . . ?
C34 C35 C56 C57 -109.3(8) . . . . ?
C36 C35 C56 C57 74.0(8) . . . . ?
C34 C35 C56 C55 131.9(7) . . . . ?
C36 C35 C56 C55 -44.7(9) . . . . ?
Cl9 C59 C60 Cl7 70(2) . . . . ?
Cl8 C59 C60 Cl7 -48(2) . . . . ?
Cl9 C59 C60 Cl10 -175.9(12) . . . . ?
Cl8 C59 C60 Cl10 66.1(18) . . . . ?
Cl18 C63 C64 Cl20 65(2) . . . . ?
Cl21 C63 C64 Cl20 -168.1(10) . . . . ?
Cl18 C63 C64 Cl19 -64.8(14) . . . . ?
Cl21 C63 C64 Cl19 62(2) . . . . ?
Cl28 C65 C66 Cl29 175.4(16) . . . . ?
Cl30 C65 C66 Cl29 46(4) . . . . ?
Cl28 C65 C66 Cl31 27(5) . . . . ?
Cl30 C65 C66 Cl31 -102(3) . . . . ?
