#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004212.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_7004212
loop_
_publ_author_name
'Rüffer, Tobias'
'Bräuer, Björn'
'Meva, François Eya'ane'
'Walfort, Bernhard'
_publ_section_title
;
 Transition metal induced derivatisations resulting in novel
 coordination behaviour of bis(oxamato) ligands
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              5089
_journal_page_last               5098
_journal_paper_doi               10.1039/b804382e
_journal_year                    2008
_chemical_formula_sum            'C50.25 H78.5 Cl0.5 N4 Ni O8'
_chemical_formula_weight         943.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.768(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5924(12)
_cell_length_b                   14.7415(14)
_cell_length_c                   28.920(3)
_cell_measurement_reflns_used    9087
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.33
_cell_volume                     5305.7(9)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    XP
_computing_publication_material  Shelxtl
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart CCD 1k'
_diffrn_measurement_method       '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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            58021
_diffrn_reflns_theta_full        25.91
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.99999
_exptl_absorpt_correction_T_min  0.62733
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2034
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         10318
_refine_ls_number_restraints     937
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1684P)²+0.9336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2570
_reflns_number_gt                7114
_reflns_number_total             10318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804382e.txt
_cod_data_source_block           bb15xpr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5305.8(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C50.25 H78.50 Cl0.50 N4 Ni O8'
_cod_database_code               7004212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ni1 Ni 1.09372(4) 0.35054(3) 0.869280(15) 0.0504(2) Uani 1 1 d . . .
C1 C 0.8956(3) 0.2845(2) 0.86130(12) 0.0518(8) Uani 1 1 d . . .
C2 C 0.9076(4) 0.3404(3) 0.81569(14) 0.0664(11) Uani 1 1 d . . .
N1 N 0.9953(2) 0.26965(19) 0.88491(9) 0.0477(7) Uani 1 1 d . . .
O1 O 0.8093(2) 0.2638(2) 0.87171(10) 0.0669(7) Uani 1 1 d . . .
O2 O 0.8276(3) 0.3487(2) 0.78532(12) 0.0919(11) Uani 1 1 d . . .
O3 O 1.0000(3) 0.3725(2) 0.81393(9) 0.0659(7) Uani 1 1 d . . .
C3 C 1.2540(3) 0.3813(2) 0.94047(13) 0.0531(8) Uani 1 1 d . . .
C4 C 1.2739(3) 0.4414(3) 0.89942(16) 0.0635(10) Uani 1 1 d . . .
N2 N 1.1686(2) 0.32801(19) 0.92689(10) 0.0479(7) Uani 1 1 d . . .
O4 O 1.3113(2) 0.3858(2) 0.97892(10) 0.0675(7) Uani 1 1 d . . .
O5 O 1.3516(3) 0.4934(2) 0.90330(13) 0.0835(9) Uani 1 1 d . . .
O6 O 1.2041(3) 0.4325(2) 0.86175(11) 0.0701(8) Uani 1 1 d . . .
C5 C 1.0229(3) 0.2313(2) 0.92950(12) 0.0466(8) Uani 1 1 d . . .
C6 C 1.1216(3) 0.2666(2) 0.95366(11) 0.0480(8) Uani 1 1 d . . .
C7 C 1.1594(3) 0.2403(3) 0.99968(13) 0.0620(10) Uani 1 1 d . . .
H7 H 1.2256 0.2634 1.0155 0.074 Uiso 1 1 calc R . .
C8 C 1.1000(4) 0.1808(3) 1.02184(14) 0.0658(11) Uani 1 1 d . A .
H8 H 1.1240 0.1646 1.0535 0.079 Uiso 1 1 calc R . .
C9 C 1.0047(5) 0.1438(3) 0.99831(18) 0.0739(14) Uani 1 1 d . . .
C10 C 0.9245(10) 0.0794(10) 1.0179(4) 0.069(2) Uani 0.538(8) 1 d PDU A 1
O7 O 0.9542(10) 0.0558(8) 1.0592(4) 0.083(2) Uani 0.538(8) 1 d PDU A 1
C11 C 0.8206(8) 0.0505(8) 0.9912(4) 0.0690(18) Uani 0.538(8) 1 d PDU A 1
C12 C 0.7469(9) 0.0062(8) 1.0150(4) 0.0835(19) Uani 0.538(8) 1 d PDU A 1
H12 H 0.7641 -0.0043 1.0477 0.100 Uiso 0.538(8) 1 calc PR A 1
C13 C 0.6524(9) -0.0214(8) 0.9918(5) 0.083(2) Uani 0.538(8) 1 d PDU A 1
H13 H 0.6031 -0.0523 1.0081 0.099 Uiso 0.538(8) 1 calc PR A 1
C14 C 0.6248(8) -0.0049(7) 0.9428(5) 0.080(2) Uani 0.538(8) 1 d PDU A 1
H14 H 0.5567 -0.0228 0.9266 0.096 Uiso 0.538(8) 1 calc PR A 1
C15 C 0.6992(8) 0.0378(7) 0.9191(4) 0.0726(19) Uani 0.538(8) 1 d PDU A 1
H15 H 0.6831 0.0477 0.8864 0.087 Uiso 0.538(8) 1 calc PR A 1
C16 C 0.7975(8) 0.0659(7) 0.9439(4) 0.0616(17) Uani 0.538(8) 1 d PDU A 1
C17 C 0.8792(12) 0.1110(12) 0.9181(4) 0.058(2) Uani 0.538(8) 1 d PDU A 1
O8 O 0.8738(11) 0.0994(8) 0.8759(3) 0.062(2) Uani 0.538(8) 1 d PDU A 1
C10' C 0.9541(11) 0.0909(12) 1.0316(5) 0.065(2) Uani 0.462(8) 1 d PDU A 2
O7' O 0.9898(11) 0.0769(10) 1.0741(4) 0.082(3) Uani 0.462(8) 1 d PDU A 2
C11' C 0.8461(10) 0.0572(9) 1.0106(5) 0.0684(19) Uani 0.462(8) 1 d PDU A 2
C12' C 0.7805(10) 0.0141(9) 1.0387(5) 0.081(2) Uani 0.462(8) 1 d PDU A 2
H12' H 0.8061 0.0058 1.0711 0.097 Uiso 0.462(8) 1 calc PR A 2
C13' C 0.6825(10) -0.0156(9) 1.0210(6) 0.092(2) Uani 0.462(8) 1 d PDU A 2
H13' H 0.6371 -0.0407 1.0411 0.110 Uiso 0.462(8) 1 calc PR A 2
C14' C 0.6458(11) -0.0096(10) 0.9717(6) 0.085(2) Uani 0.462(8) 1 d PDU A 2
H14' H 0.5770 -0.0321 0.9587 0.102 Uiso 0.462(8) 1 calc PR A 2
C15' C 0.7133(9) 0.0302(8) 0.9431(5) 0.074(2) Uani 0.462(8) 1 d PDU A 2
H15' H 0.6913 0.0345 0.9103 0.089 Uiso 0.462(8) 1 calc PR A 2
C16' C 0.8129(9) 0.0633(9) 0.9635(5) 0.0646(19) Uani 0.462(8) 1 d PDU A 2
C17' C 0.8849(14) 0.1053(14) 0.9325(4) 0.058(2) Uani 0.462(8) 1 d PDU A 2
O8' O 0.8777(11) 0.0843(9) 0.8917(4) 0.057(2) Uani 0.462(8) 1 d PDU A 2
C18 C 0.9681(3) 0.1651(2) 0.95086(15) 0.0579(10) Uani 1 1 d . A .
N3 N 0.6445(3) 0.3599(2) 0.96297(12) 0.0565(8) Uani 1 1 d . . .
C19 C 0.5754(3) 0.3726(3) 1.00148(14) 0.0576(9) Uani 1 1 d . B .
H19A H 0.6082 0.4205 1.0230 0.069 Uiso 1 1 calc R . .
H19B H 0.5036 0.3944 0.9870 0.069 Uiso 1 1 calc R . .
C20 C 0.5609(4) 0.2888(3) 1.02979(18) 0.0816(14) Uani 1 1 d . . .
H20A H 0.6320 0.2630 1.0424 0.098 Uiso 1 1 calc R B .
H20B H 0.5201 0.2426 1.0095 0.098 Uiso 1 1 calc R . .
C21 C 0.5005(4) 0.3129(3) 1.06978(16) 0.0692(11) Uani 1 1 d . B .
H21A H 0.5452 0.3550 1.0912 0.083 Uiso 1 1 calc R . .
H21B H 0.4336 0.3452 1.0569 0.083 Uiso 1 1 calc R . .
C22 C 0.4719(6) 0.2322(4) 1.0975(2) 0.116(2) Uani 1 1 d . . .
H22A H 0.4236 0.1920 1.0771 0.174 Uiso 1 1 calc R B .
H22B H 0.4361 0.2531 1.1233 0.174 Uiso 1 1 calc R . .
H22C H 0.5375 0.1992 1.1101 0.174 Uiso 1 1 calc R . .
C23 C 0.7591(3) 0.3374(3) 0.98288(15) 0.0600(10) Uani 1 1 d . B .
H23A H 0.7996 0.3276 0.9565 0.072 Uiso 1 1 calc R . .
H23B H 0.7595 0.2793 1.0001 0.072 Uiso 1 1 calc R . .
C24 C 0.8188(3) 0.4075(3) 1.01545(15) 0.0601(10) Uani 1 1 d . . .
H24A H 0.7820 0.4160 1.0430 0.072 Uiso 1 1 calc R B .
H24B H 0.8194 0.4664 0.9990 0.072 Uiso 1 1 calc R . .
C25 C 0.9336(3) 0.3755(3) 1.03117(19) 0.0738(12) Uani 1 1 d . B .
H25A H 0.9695 0.3667 1.0033 0.089 Uiso 1 1 calc R . .
H25B H 0.9321 0.3162 1.0471 0.089 Uiso 1 1 calc R . .
C26 C 0.9989(4) 0.4433(4) 1.0645(2) 0.0927(16) Uani 1 1 d . . .
H26A H 0.9964 0.5032 1.0497 0.139 Uiso 1 1 calc R B .
H26B H 1.0737 0.4228 1.0714 0.139 Uiso 1 1 calc R . .
H26C H 0.9684 0.4471 1.0936 0.139 Uiso 1 1 calc R . .
C27 C 0.6009(10) 0.2830(14) 0.9270(5) 0.060(2) Uani 0.652(10) 1 d PDU B 1
H27A H 0.6503 0.2778 0.9036 0.072 Uiso 0.652(10) 1 calc PR B 1
H27B H 0.6032 0.2246 0.9440 0.072 Uiso 0.652(10) 1 calc PR B 1
C28 C 0.4889(8) 0.2964(7) 0.9014(3) 0.0712(19) Uani 0.652(10) 1 d PDU B 1
H28A H 0.4879 0.3495 0.8803 0.085 Uiso 0.652(10) 1 calc PR B 1
H28B H 0.4399 0.3093 0.9243 0.085 Uiso 0.652(10) 1 calc PR B 1
C29 C 0.4496(8) 0.2139(7) 0.8732(4) 0.096(2) Uani 0.652(10) 1 d PDU B 1
H29A H 0.5024 0.1994 0.8521 0.115 Uiso 0.652(10) 1 calc PR B 1
H29B H 0.4487 0.1622 0.8949 0.115 Uiso 0.652(10) 1 calc PR B 1
C30 C 0.3548(10) 0.2200(11) 0.8478(5) 0.163(6) Uani 0.652(10) 1 d PDU B 1
H30A H 0.2994 0.2087 0.8674 0.245 Uiso 0.652(10) 1 calc PR B 1
H30B H 0.3487 0.1750 0.8226 0.245 Uiso 0.652(10) 1 calc PR B 1
H30C H 0.3453 0.2810 0.8343 0.245 Uiso 0.652(10) 1 calc PR B 1
C27' C 0.6076(18) 0.278(3) 0.9378(10) 0.063(4) Uani 0.348(10) 1 d PDU B 2
H27C H 0.6239 0.2257 0.9591 0.076 Uiso 0.348(10) 1 calc PR B 2
H27D H 0.6491 0.2702 0.9116 0.076 Uiso 0.348(10) 1 calc PR B 2
C28' C 0.4908(15) 0.2761(12) 0.9185(7) 0.074(3) Uani 0.348(10) 1 d PDU B 2
H28C H 0.4737 0.3258 0.8955 0.089 Uiso 0.348(10) 1 calc PR B 2
H28D H 0.4478 0.2853 0.9440 0.089 Uiso 0.348(10) 1 calc PR B 2
C29' C 0.4621(14) 0.1844(13) 0.8946(7) 0.088(3) Uani 0.348(10) 1 d PDU B 2
H29C H 0.4523 0.1917 0.8602 0.106 Uiso 0.348(10) 1 calc PR B 2
H29D H 0.5210 0.1404 0.9037 0.106 Uiso 0.348(10) 1 calc PR B 2
C30' C 0.3756(17) 0.1551(12) 0.9070(7) 0.115(5) Uani 0.348(10) 1 d PDU B 2
H30D H 0.3332 0.2065 0.9156 0.173 Uiso 0.348(10) 1 calc PR B 2
H30E H 0.3931 0.1147 0.9340 0.173 Uiso 0.348(10) 1 calc PR B 2
H30F H 0.3341 0.1217 0.8811 0.173 Uiso 0.348(10) 1 calc PR B 2
C31 C 0.6369(3) 0.4496(3) 0.93619(14) 0.0576(9) Uani 1 1 d . B .
H31A H 0.5609 0.4602 0.9226 0.069 Uiso 1 1 calc R . .
H31B H 0.6591 0.4994 0.9586 0.069 Uiso 1 1 calc R . .
C32 C 0.7052(3) 0.4539(3) 0.89715(15) 0.0648(10) Uani 1 1 d . . .
H32A H 0.6849 0.4036 0.8748 0.078 Uiso 1 1 calc R B .
H32B H 0.7819 0.4465 0.9105 0.078 Uiso 1 1 calc R . .
C33 C 0.6891(4) 0.5443(3) 0.87150(18) 0.0813(13) Uani 1 1 d . B .
H33A H 0.7098 0.5942 0.8939 0.098 Uiso 1 1 calc R . .
H33B H 0.6121 0.5517 0.8587 0.098 Uiso 1 1 calc R . .
C34 C 0.7556(7) 0.5507(5) 0.8316(3) 0.134(3) Uani 1 1 d . . .
H34A H 0.8322 0.5505 0.8445 0.202 Uiso 1 1 calc R B .
H34B H 0.7378 0.6070 0.8141 0.202 Uiso 1 1 calc R . .
H34C H 0.7394 0.4987 0.8106 0.202 Uiso 1 1 calc R . .
N4 N 0.8564(8) 0.0739(5) 0.7516(2) 0.161(3) Uani 1 1 d D . .
C35 C 0.9353(14) 0.1185(13) 0.7716(6) 0.098(5) Uani 0.500(13) 1 d PDU C 1
H35A H 0.9407 0.1122 0.8060 0.118 Uiso 0.500(13) 1 calc PR C 1
H35B H 0.9262 0.1836 0.7636 0.118 Uiso 0.500(13) 1 calc PR C 1
C36 C 1.0389(14) 0.0810(10) 0.7550(6) 0.113(5) Uani 0.500(13) 1 d PDU C 1
H36A H 1.0475 0.1091 0.7247 0.135 Uiso 0.500(13) 1 calc PR C 1
H36B H 1.0321 0.0146 0.7503 0.135 Uiso 0.500(13) 1 calc PR C 1
C37 C 1.1458(11) 0.1033(10) 0.7941(5) 0.111(4) Uani 0.500(13) 1 d PDU C 1
H37A H 1.1445 0.1680 0.8031 0.133 Uiso 0.500(13) 1 calc PR C 1
H37B H 1.1426 0.0665 0.8225 0.133 Uiso 0.500(13) 1 calc PR C 1
C38 C 1.2569(16) 0.082(2) 0.7751(9) 0.194(10) Uani 0.500(13) 1 d PDU C 1
H38A H 1.2449 0.0354 0.7508 0.291 Uiso 0.500(13) 1 calc PR C 1
H38B H 1.3105 0.0609 0.8010 0.291 Uiso 0.500(13) 1 calc PR C 1
H38C H 1.2829 0.1377 0.7619 0.291 Uiso 0.500(13) 1 calc PR C 1
C35' C 0.9687(13) 0.0922(13) 0.7881(6) 0.101(5) Uani 0.500(13) 1 d PDU C 2
H35C H 0.9748 0.1586 0.7928 0.121 Uiso 0.500(13) 1 calc PR C 2
H35D H 0.9585 0.0657 0.8186 0.121 Uiso 0.500(13) 1 calc PR C 2
C36' C 1.0814(15) 0.0579(16) 0.7774(5) 0.124(5) Uani 0.500(13) 1 d PDU C 2
H36C H 1.1162 0.1062 0.7613 0.149 Uiso 0.500(13) 1 calc PR C 2
H36D H 1.0712 0.0043 0.7566 0.149 Uiso 0.500(13) 1 calc PR C 2
C37' C 1.1575(16) 0.0312(15) 0.8260(7) 0.174(7) Uani 0.500(13) 1 d PDU C 2
H37C H 1.1220 -0.0169 0.8420 0.208 Uiso 0.500(13) 1 calc PR C 2
H37D H 1.1667 0.0849 0.8467 0.208 Uiso 0.500(13) 1 calc PR C 2
C38' C 1.275(2) -0.005(2) 0.8169(11) 0.238(12) Uani 0.500(13) 1 d PDU C 2
H38D H 1.2698 -0.0277 0.7848 0.357 Uiso 0.500(13) 1 calc PR C 2
H38E H 1.2995 -0.0532 0.8390 0.357 Uiso 0.500(13) 1 calc PR C 2
H38F H 1.3265 0.0457 0.8213 0.357 Uiso 0.500(13) 1 calc PR C 2
C39 C 0.8605(9) -0.0360(6) 0.7552(3) 0.085(3) Uani 0.620(10) 1 d PDU C 1
H39A H 0.7970 -0.0599 0.7344 0.102 Uiso 0.620(10) 1 calc PR C 1
H39B H 0.9248 -0.0566 0.7424 0.102 Uiso 0.620(10) 1 calc PR C 1
C40 C 0.8630(10) -0.0802(6) 0.8026(3) 0.091(3) Uani 0.620(10) 1 d PDU C 1
H40A H 0.9275 -0.0594 0.8238 0.109 Uiso 0.620(10) 1 calc PR C 1
H40B H 0.7989 -0.0614 0.8161 0.109 Uiso 0.620(10) 1 calc PR C 1
C41 C 0.8650(13) -0.1816(8) 0.7990(5) 0.125(4) Uani 0.620(10) 1 d PDU C 1
H41A H 0.7995 -0.2022 0.7783 0.150 Uiso 0.620(10) 1 calc PR C 1
H41B H 0.9279 -0.2001 0.7845 0.150 Uiso 0.620(10) 1 calc PR C 1
C42 C 0.8706(17) -0.2264(12) 0.8449(6) 0.173(7) Uani 0.620(10) 1 d PDU C 1
H42A H 0.9341 -0.2047 0.8659 0.259 Uiso 0.620(10) 1 calc PR C 1
H42B H 0.8756 -0.2922 0.8410 0.259 Uiso 0.620(10) 1 calc PR C 1
H42C H 0.8058 -0.2120 0.8584 0.259 Uiso 0.620(10) 1 calc PR C 1
C39' C 0.792(2) -0.0049(11) 0.7386(5) 0.099(5) Uani 0.380(10) 1 d PDU C 2
H39C H 0.8272 -0.0471 0.7192 0.118 Uiso 0.380(10) 1 calc PR C 2
H39D H 0.7198 0.0116 0.7219 0.118 Uiso 0.380(10) 1 calc PR C 2
C40' C 0.7853(16) -0.0444(9) 0.7866(5) 0.083(4) Uani 0.380(10) 1 d PDU C 2
H40C H 0.8494 -0.0258 0.8088 0.100 Uiso 0.380(10) 1 calc PR C 2
H40D H 0.7208 -0.0204 0.7982 0.100 Uiso 0.380(10) 1 calc PR C 2
C41' C 0.7794(18) -0.1456(9) 0.7842(5) 0.099(5) Uani 0.380(10) 1 d PDU C 2
H41C H 0.7178 -0.1638 0.7605 0.118 Uiso 0.380(10) 1 calc PR C 2
H41D H 0.8458 -0.1695 0.7741 0.118 Uiso 0.380(10) 1 calc PR C 2
C42' C 0.7668(18) -0.1859(13) 0.8301(6) 0.115(6) Uani 0.380(10) 1 d PDU C 2
H42D H 0.8209 -0.1602 0.8545 0.173 Uiso 0.380(10) 1 calc PR C 2
H42E H 0.7764 -0.2518 0.8289 0.173 Uiso 0.380(10) 1 calc PR C 2
H42F H 0.6949 -0.1723 0.8372 0.173 Uiso 0.380(10) 1 calc PR C 2
C43 C 0.8279(12) 0.1021(9) 0.6988(4) 0.152(5) Uani 0.660(10) 1 d PDU C 1
H43A H 0.8806 0.0735 0.6812 0.183 Uiso 0.660(10) 1 calc PR C 1
H43B H 0.7563 0.0771 0.6864 0.183 Uiso 0.660(10) 1 calc PR C 1
C44 C 0.8264(11) 0.2056(9) 0.6887(4) 0.153(5) Uani 0.660(10) 1 d PDU C 1
H44A H 0.7652 0.2339 0.7011 0.183 Uiso 0.660(10) 1 calc PR C 1
H44B H 0.8935 0.2335 0.7048 0.183 Uiso 0.660(10) 1 calc PR C 1
C45 C 0.8160(16) 0.2233(12) 0.6365(5) 0.167(6) Uani 0.660(10) 1 d PDU C 1
H45A H 0.7555 0.1872 0.6200 0.200 Uiso 0.660(10) 1 calc PR C 1
H45B H 0.8825 0.2031 0.6251 0.200 Uiso 0.660(10) 1 calc PR C 1
C46 C 0.7942(17) 0.3377(16) 0.6231(9) 0.240(10) Uani 0.660(10) 1 d PDU C 1
H46A H 0.7864 0.3461 0.5892 0.360 Uiso 0.660(10) 1 calc PR C 1
H46B H 0.8554 0.3734 0.6383 0.360 Uiso 0.660(10) 1 calc PR C 1
H46C H 0.7285 0.3579 0.6344 0.360 Uiso 0.660(10) 1 calc PR C 1
C43' C 0.905(2) 0.1049(12) 0.7046(8) 0.125(7) Uani 0.340(10) 1 d PDU C 2
H43C H 0.9713 0.0694 0.7031 0.151 Uiso 0.340(10) 1 calc PR C 2
H43D H 0.8526 0.0882 0.6769 0.151 Uiso 0.340(10) 1 calc PR C 2
C44' C 0.9329(19) 0.2072(11) 0.7006(6) 0.119(6) Uani 0.340(10) 1 d PDU C 2
H44C H 0.8839 0.2439 0.7168 0.142 Uiso 0.340(10) 1 calc PR C 2
H44D H 1.0073 0.2182 0.7163 0.142 Uiso 0.340(10) 1 calc PR C 2
C45' C 0.9226(19) 0.2375(14) 0.6497(7) 0.127(6) Uani 0.340(10) 1 d PDU C 2
H45C H 0.9483 0.1879 0.6311 0.152 Uiso 0.340(10) 1 calc PR C 2
H45D H 0.9701 0.2905 0.6478 0.152 Uiso 0.340(10) 1 calc PR C 2
C46' C 0.794(3) 0.266(3) 0.6247(14) 0.179(14) Uani 0.340(10) 1 d PDU C 2
H46D H 0.7942 0.2854 0.5923 0.269 Uiso 0.340(10) 1 calc PR C 2
H46E H 0.7682 0.3164 0.6424 0.269 Uiso 0.340(10) 1 calc PR C 2
H46F H 0.7466 0.2139 0.6254 0.269 Uiso 0.340(10) 1 calc PR C 2
C47 C 0.7692(9) 0.1129(9) 0.7765(4) 0.134(4) Uani 0.711(10) 1 d PDU C 1
H47A H 0.7914 0.1734 0.7893 0.161 Uiso 0.711(10) 1 calc PR C 1
H47B H 0.7586 0.0729 0.8030 0.161 Uiso 0.711(10) 1 calc PR C 1
C48 C 0.6530(15) 0.1219(13) 0.7392(6) 0.189(6) Uani 0.711(10) 1 d PDU C 1
H48A H 0.6662 0.1531 0.7103 0.227 Uiso 0.711(10) 1 calc PR C 1
H48B H 0.6243 0.0607 0.7306 0.227 Uiso 0.711(10) 1 calc PR C 1
C49 C 0.5754(14) 0.1728(16) 0.7608(7) 0.209(7) Uani 0.711(10) 1 d PDU C 1
H49A H 0.5754 0.1496 0.7930 0.250 Uiso 0.711(10) 1 calc PR C 1
H49B H 0.5978 0.2372 0.7633 0.250 Uiso 0.711(10) 1 calc PR C 1
C50 C 0.4738(19) 0.168(2) 0.7370(10) 0.322(13) Uani 0.711(10) 1 d PDU C 1
H50A H 0.4249 0.2015 0.7541 0.483 Uiso 0.711(10) 1 calc PR C 1
H50B H 0.4513 0.1043 0.7340 0.483 Uiso 0.711(10) 1 calc PR C 1
H50C H 0.4720 0.1944 0.7058 0.483 Uiso 0.711(10) 1 calc PR C 1
C47' C 0.7549(14) 0.1331(15) 0.7527(9) 0.140(8) Uani 0.289(10) 1 d PDU C 2
H47C H 0.7379 0.1671 0.7230 0.168 Uiso 0.289(10) 1 calc PR C 2
H47D H 0.7687 0.1774 0.7786 0.168 Uiso 0.289(10) 1 calc PR C 2
C48' C 0.6508(16) 0.0672(16) 0.7602(7) 0.098(6) Uani 0.289(10) 1 d PDU C 2
H48C H 0.6101 0.0571 0.7285 0.118 Uiso 0.289(10) 1 calc PR C 2
H48D H 0.6820 0.0077 0.7708 0.118 Uiso 0.289(10) 1 calc PR C 2
C49' C 0.5716(18) 0.0871(19) 0.7898(9) 0.122(7) Uani 0.289(10) 1 d PDU C 2
H49C H 0.6000 0.1336 0.8132 0.146 Uiso 0.289(10) 1 calc PR C 2
H49D H 0.5060 0.1117 0.7707 0.146 Uiso 0.289(10) 1 calc PR C 2
C50' C 0.545(3) 0.007(2) 0.8132(11) 0.165(12) Uani 0.289(10) 1 d PDU C 2
H50D H 0.4914 0.0214 0.8332 0.248 Uiso 0.289(10) 1 calc PR C 2
H50E H 0.6102 -0.0165 0.8325 0.248 Uiso 0.289(10) 1 calc PR C 2
H50F H 0.5167 -0.0386 0.7901 0.248 Uiso 0.289(10) 1 calc PR C 2
C51 C 0.3955(5) -0.1146(4) 0.7673(2) 0.117(6) Uani 0.25 1 d PU . 2
H51A H 0.3190 -0.1055 0.7541 0.141 Uiso 0.25 1 calc PR . 2
H51B H 0.4043 -0.1772 0.7798 0.141 Uiso 0.25 1 calc PR . 2
Cl1 Cl 0.4785(5) -0.0982(4) 0.7227(2) 0.133(2) Uani 0.25 1 d PRU . 2
Cl2 Cl 0.4339(5) -0.0366(4) 0.8120(2) 0.138(3) Uani 0.25 1 d PRU . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
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
N2 Ni1 N1 86.02(13) . . ?
N2 Ni1 O3 172.22(13) . . ?
N1 Ni1 O3 87.78(13) . . ?
N2 Ni1 O6 86.22(13) . . ?
N1 Ni1 O6 172.16(13) . . ?
O3 Ni1 O6 99.86(14) . . ?
O1 C1 N1 129.3(4) . . ?
O1 C1 C2 122.9(4) . . ?
N1 C1 C2 107.8(3) . . ?
O2 C2 O3 126.1(5) . . ?
O2 C2 C1 118.2(5) . . ?
O3 C2 C1 115.7(3) . . ?
C1 N1 C5 127.6(3) . . ?
C1 N1 Ni1 112.5(2) . . ?
C5 N1 Ni1 114.1(2) . . ?
C2 O3 Ni1 111.5(3) . . ?
O4 C3 N2 129.0(4) . . ?
O4 C3 C4 121.8(4) . . ?
N2 C3 C4 109.3(3) . . ?
O5 C4 O6 124.4(4) . . ?
O5 C4 C3 120.6(4) . . ?
O6 C4 C3 115.0(4) . . ?
C3 N2 C6 127.8(3) . . ?
C3 N2 Ni1 116.3(2) . . ?
C6 N2 Ni1 115.3(2) . . ?
C4 O6 Ni1 112.7(3) . . ?
C18 C5 N1 128.3(4) . . ?
C18 C5 C6 119.4(3) . . ?
N1 C5 C6 112.2(3) . . ?
N2 C6 C7 127.1(4) . . ?
N2 C6 C5 112.3(3) . . ?
C7 C6 C5 120.6(3) . . ?
C8 C7 C6 119.4(4) . . ?
C7 C8 C9 120.7(4) . . ?
C8 C9 C18 121.0(4) . . ?
C8 C9 C10' 108.4(6) . . ?
C18 C9 C10' 130.4(7) . . ?
C8 C9 C10 128.2(6) . . ?
C18 C9 C10 110.8(6) . . ?
C10' C9 C10 19.9(5) . . ?
O7 C10 C11 122.3(9) . . ?
O7 C10 C9 113.8(10) . . ?
C11 C10 C9 123.9(8) . . ?
C16 C11 C12 120.8(9) . . ?
C16 C11 C10 120.6(7) . . ?
C12 C11 C10 118.6(10) . . ?
C13 C12 C11 120.2(11) . . ?
C12 C13 C14 120.5(9) . . ?
C15 C14 C13 119.1(10) . . ?
C14 C15 C16 119.5(10) . . ?
C11 C16 C15 119.9(8) . . ?
C11 C16 C17 120.5(8) . . ?
C15 C16 C17 119.6(9) . . ?
O8 C17 C16 119.4(10) . . ?
O8 C17 C18 126.7(9) . . ?
C16 C17 C18 113.7(8) . . ?
O7' C10' C9 127.2(10) . . ?
O7' C10' C11' 120.8(11) . . ?
C9 C10' C11' 111.9(9) . . ?
C16' C11' C12' 119.6(11) . . ?
C16' C11' C10' 120.5(9) . . ?
C12' C11' C10' 119.8(11) . . ?
C13' C12' C11' 121.2(12) . . ?
C12' C13' C14' 120.0(11) . . ?
C15' C14' C13' 118.7(12) . . ?
C16' C15' C14' 119.0(12) . . ?
C11' C16' C15' 121.3(10) . . ?
C11' C16' C17' 120.1(9) . . ?
C15' C16' C17' 118.6(11) . . ?
O8' C17' C18 117.9(10) . . ?
O8' C17' C16' 121.0(11) . . ?
C18 C17' C16' 120.9(9) . . ?
C5 C18 C17' 131.4(6) . . ?
C5 C18 C9 118.4(4) . . ?
C17' C18 C9 109.9(7) . . ?
C5 C18 C17 116.4(5) . . ?
C17' C18 C17 15.0(6) . . ?
C9 C18 C17 124.7(5) . . ?
C27' N3 C23 102.9(11) . . ?
C27' N3 C19 107.1(13) . . ?
C23 N3 C19 111.6(3) . . ?
C27' N3 C31 118.4(14) . . ?
C23 N3 C31 111.5(3) . . ?
C19 N3 C31 105.4(3) . . ?
C27' N3 C27 11.0(19) . . ?
C23 N3 C27 108.1(6) . . ?
C19 N3 C27 112.9(6) . . ?
C31 N3 C27 107.4(7) . . ?
C20 C19 N3 115.2(3) . . ?
C19 C20 C21 109.8(4) . . ?
C22 C21 C20 114.1(4) . . ?
N3 C23 C24 116.2(3) . . ?
C23 C24 C25 109.4(3) . . ?
C24 C25 C26 112.3(4) . . ?
C28 C27 N3 115.8(12) . . ?
C27 C28 C29 111.5(8) . . ?
C30 C29 C28 116.5(9) . . ?
N3 C27' C28' 115(2) . . ?
C27' C28' C29' 109.7(14) . . ?
C30' C29' C28' 108.9(15) . . ?
C32 C31 N3 114.4(3) . . ?
C31 C32 C33 110.5(3) . . ?
C32 C33 C34 112.0(4) . . ?
C35 N4 C39' 157.1(15) . . ?
C35 N4 C47 99.2(8) . . ?
C39' N4 C47 90.4(11) . . ?
C35 N4 C47' 106.9(14) . . ?
C39' N4 C47' 91.4(16) . . ?
C47 N4 C47' 28.2(7) . . ?
C35 N4 C43 110.9(11) . . ?
C39' N4 C43 85.7(8) . . ?
C47 N4 C43 106.7(10) . . ?
C47' N4 C43 78.7(12) . . ?
C35 N4 C39 118.5(12) . . ?
C39' N4 C39 38.8(8) . . ?
C47 N4 C39 111.4(8) . . ?
C47' N4 C39 125.3(11) . . ?
C43 N4 C39 109.2(6) . . ?
C35 N4 C43' 82.3(12) . . ?
C39' N4 C43' 106.3(9) . . ?
C47 N4 C43' 132.8(13) . . ?
C47' N4 C43' 105.9(14) . . ?
C43 N4 C43' 34.8(10) . . ?
C39 N4 C43' 108.7(8) . . ?
C35 N4 C35' 23.2(11) . . ?
C39' N4 C35' 134.0(13) . . ?
C47 N4 C35' 104.1(7) . . ?
C47' N4 C35' 121.4(14) . . ?
C43 N4 C35' 128.7(10) . . ?
C39 N4 C35' 96.1(9) . . ?
C43' N4 C35' 95.3(13) . . ?
N4 C35 C36 108.1(13) . . ?
C35 C36 C37 110.5(11) . . ?
C38 C37 C36 112.7(13) . . ?
C36' C35' N4 121.9(11) . . ?
C35' C36' C37' 109.7(11) . . ?
C36' C37' C38' 111.7(16) . . ?
C40 C39 N4 119.0(6) . . ?
C41 C40 C39 111.5(7) . . ?
C42 C41 C40 112.5(10) . . ?
N4 C39' C40' 100.4(11) . . ?
C41' C40' C39' 110.5(11) . . ?
C42' C41' C40' 111.7(13) . . ?
C44 C43 N4 115.9(7) . . ?
C45 C44 C43 110.5(9) . . ?
C44 C45 C46 111.9(13) . . ?
C44' C43' N4 116.7(12) . . ?
C45' C44' C43' 111.6(13) . . ?
C44' C45' C46' 114.4(19) . . ?
N4 C47 C48 110.2(9) . . ?
C49 C48 C47 110.0(11) . . ?
C50 C49 C48 113.5(18) . . ?
N4 C47' C48' 109.9(14) . . ?
C49' C48' C47' 125.9(17) . . ?
C50' C49' C48' 110(2) . . ?
Cl2 C51 Cl1 108.5 . . ?
C51 Cl2 C38' 92.2(8) . 1_455 ?
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
Ni1 N2 1.816(3) . ?
Ni1 N1 1.826(3) . ?
Ni1 O3 1.866(3) . ?
Ni1 O6 1.880(3) . ?
C1 O1 1.210(5) . ?
C1 N1 1.352(5) . ?
C1 C2 1.582(6) . ?
C2 O2 1.238(5) . ?
C2 O3 1.264(6) . ?
N1 C5 1.402(4) . ?
C3 O4 1.232(5) . ?
C3 N2 1.341(5) . ?
C3 C4 1.532(6) . ?
C4 O5 1.235(5) . ?
C4 O6 1.298(5) . ?
N2 C6 1.381(4) . ?
C5 C18 1.393(5) . ?
C5 C6 1.428(5) . ?
C6 C7 1.398(5) . ?
C7 C8 1.373(6) . ?
C8 C9 1.397(7) . ?
C9 C18 1.415(7) . ?
C9 C10' 1.460(14) . ?
C9 C10 1.556(13) . ?
C10 O7 1.245(11) . ?
C10 C11 1.478(13) . ?
C11 C16 1.373(12) . ?
C11 C12 1.398(10) . ?
C12 C13 1.337(14) . ?
C13 C14 1.429(14) . ?
C14 C15 1.392(11) . ?
C15 C16 1.395(11) . ?
C16 C17 1.513(10) . ?
C17 O8 1.225(10) . ?
C17 C18 1.569(14) . ?
C10' O7' 1.259(12) . ?
C10' C11' 1.488(13) . ?
C11' C16' 1.365(13) . ?
C11' C12' 1.398(11) . ?
C12' C13' 1.336(15) . ?
C13' C14' 1.434(17) . ?
C14' C15' 1.402(14) . ?
C15' C16' 1.391(12) . ?
C16' C17' 1.501(12) . ?
C17' O8' 1.210(11) . ?
C17' C18 1.410(15) . ?
N3 C27' 1.45(3) . ?
N3 C23 1.507(5) . ?
N3 C19 1.526(5) . ?
N3 C31 1.528(5) . ?
N3 C27 1.581(15) . ?
C19 C20 1.508(6) . ?
C20 C21 1.520(6) . ?
C21 C22 1.508(7) . ?
C23 C24 1.518(6) . ?
C24 C25 1.523(5) . ?
C25 C26 1.537(7) . ?
C27 C28 1.502(10) . ?
C28 C29 1.507(9) . ?
C29 C30 1.306(12) . ?
C27' C28' 1.492(15) . ?
C28' C29' 1.536(14) . ?
C29' C30' 1.273(17) . ?
C31 C32 1.521(5) . ?
C32 C33 1.523(6) . ?
C33 C34 1.528(7) . ?
N4 C35 1.26(2) . ?
N4 C39' 1.435(17) . ?
N4 C47 1.516(12) . ?
N4 C47' 1.553(3) . ?
N4 C43 1.570(16) . ?
N4 C39 1.623(12) . ?
N4 C43' 1.639(19) . ?
N4 C35' 1.654(18) . ?
C35 C36 1.560(15) . ?
C36 C37 1.66(2) . ?
C37 C38 1.609(18) . ?
C35' C36' 1.581(16) . ?
C36' C37' 1.62(2) . ?
C37' C38' 1.63(2) . ?
C39 C40 1.513(13) . ?
C40 C41 1.498(13) . ?
C41 C42 1.476(16) . ?
C39' C40' 1.517(16) . ?
C40' C41' 1.496(15) . ?
C41' C42' 1.485(17) . ?
C43 C44 1.553(17) . ?
C44 C45 1.520(17) . ?
C45 C46 1.74(2) . ?
C43' C44' 1.556(19) . ?
C44' C45' 1.52(2) . ?
C45' C46' 1.72(3) . ?
C47 C48 1.686(16) . ?
C48 C49 1.448(18) . ?
C49 C50 1.36(2) . ?
C47' C48' 1.67(2) . ?
C48' C49' 1.44(2) . ?
C49' C50' 1.42(3) . ?
C51 Cl2 1.7418 . ?
C51 Cl1 1.7954 . ?
Cl2 C38' 2.08(3) 1_455 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 -13.6(5) . . . . ?
N1 C1 C2 O2 168.6(3) . . . . ?
O1 C1 C2 O3 166.4(3) . . . . ?
N1 C1 C2 O3 -11.3(4) . . . . ?
O1 C1 N1 C5 -4.8(6) . . . . ?
C2 C1 N1 C5 172.8(3) . . . . ?
O1 C1 N1 Ni1 -156.0(3) . . . . ?
C2 C1 N1 Ni1 21.6(3) . . . . ?
N2 Ni1 N1 C1 154.5(2) . . . . ?
O3 Ni1 N1 C1 -20.8(2) . . . . ?
O6 Ni1 N1 C1 146.2(9) . . . . ?
N2 Ni1 N1 C5 -0.9(2) . . . . ?
O3 Ni1 N1 C5 -176.2(2) . . . . ?
O6 Ni1 N1 C5 -9.2(10) . . . . ?
O2 C2 O3 Ni1 175.8(3) . . . . ?
C1 C2 O3 Ni1 -4.3(4) . . . . ?
N2 Ni1 O3 C2 -23.6(11) . . . . ?
N1 Ni1 O3 C2 13.6(3) . . . . ?
O6 Ni1 O3 C2 -164.6(3) . . . . ?
O4 C3 C4 O5 3.3(6) . . . . ?
N2 C3 C4 O5 -176.8(3) . . . . ?
O4 C3 C4 O6 -176.8(3) . . . . ?
N2 C3 C4 O6 3.0(5) . . . . ?
O4 C3 N2 C6 2.5(6) . . . . ?
C4 C3 N2 C6 -177.4(3) . . . . ?
O4 C3 N2 Ni1 172.5(3) . . . . ?
C4 C3 N2 Ni1 -7.3(4) . . . . ?
N1 Ni1 N2 C3 -171.6(3) . . . . ?
O3 Ni1 N2 C3 -134.3(9) . . . . ?
O6 Ni1 N2 C3 7.3(3) . . . . ?
N1 Ni1 N2 C6 -0.3(2) . . . . ?
O3 Ni1 N2 C6 37.0(10) . . . . ?
O6 Ni1 N2 C6 178.6(2) . . . . ?
O5 C4 O6 Ni1 -177.8(3) . . . . ?
C3 C4 O6 Ni1 2.3(4) . . . . ?
N2 Ni1 O6 C4 -5.1(3) . . . . ?
N1 Ni1 O6 C4 3.1(11) . . . . ?
O3 Ni1 O6 C4 170.0(3) . . . . ?
C1 N1 C5 C18 32.2(5) . . . . ?
Ni1 N1 C5 C18 -176.9(3) . . . . ?
C1 N1 C5 C6 -149.0(3) . . . . ?
Ni1 N1 C5 C6 1.8(3) . . . . ?
C3 N2 C6 C7 -6.8(6) . . . . ?
Ni1 N2 C6 C7 -176.9(3) . . . . ?
C3 N2 C6 C5 171.5(3) . . . . ?
Ni1 N2 C6 C5 1.4(4) . . . . ?
C18 C5 C6 N2 176.9(3) . . . . ?
N1 C5 C6 N2 -2.0(4) . . . . ?
C18 C5 C6 C7 -4.7(5) . . . . ?
N1 C5 C6 C7 176.4(3) . . . . ?
N2 C6 C7 C8 177.4(3) . . . . ?
C5 C6 C7 C8 -0.8(5) . . . . ?
C6 C7 C8 C9 2.5(6) . . . . ?
C7 C8 C9 C18 1.3(6) . . . . ?
C7 C8 C9 C10' -174.4(8) . . . . ?
C7 C8 C9 C10 -177.0(8) . . . . ?
C8 C9 C10 O7 -3.8(16) . . . . ?
C18 C9 C10 O7 177.7(10) . . . . ?
C10' C9 C10 O7 -11(3) . . . . ?
C8 C9 C10 C11 174.3(8) . . . . ?
C18 C9 C10 C11 -4.2(14) . . . . ?
C10' C9 C10 C11 167(5) . . . . ?
O7 C10 C11 C16 -169.9(13) . . . . ?
C9 C10 C11 C16 12.2(18) . . . . ?
O7 C10 C11 C12 9.4(18) . . . . ?
C9 C10 C11 C12 -168.5(11) . . . . ?
C16 C11 C12 C13 -0.3(18) . . . . ?
C10 C11 C12 C13 -179.6(12) . . . . ?
C11 C12 C13 C14 -1.0(19) . . . . ?
C12 C13 C14 C15 2.1(17) . . . . ?
C13 C14 C15 C16 -1.9(15) . . . . ?
C12 C11 C16 C15 0.5(16) . . . . ?
C10 C11 C16 C15 179.7(10) . . . . ?
C12 C11 C16 C17 -177.9(12) . . . . ?
C10 C11 C16 C17 1.3(16) . . . . ?
C14 C15 C16 C11 0.6(15) . . . . ?
C14 C15 C16 C17 179.1(11) . . . . ?
C11 C16 C17 O8 157.3(14) . . . . ?
C15 C16 C17 O8 -21.2(19) . . . . ?
C11 C16 C17 C18 -19.5(17) . . . . ?
C15 C16 C17 C18 162.0(11) . . . . ?
C8 C9 C10' O7' -2(2) . . . . ?
C18 C9 C10' O7' -177.5(13) . . . . ?
C10 C9 C10' O7' 172(5) . . . . ?
C8 C9 C10' C11' 173.9(9) . . . . ?
C18 C9 C10' C11' -1.2(17) . . . . ?
C10 C9 C10' C11' -12(3) . . . . ?
O7' C10' C11' C16' -172.4(16) . . . . ?
C9 C10' C11' C16' 11.0(18) . . . . ?
O7' C10' C11' C12' 4(2) . . . . ?
C9 C10' C11' C12' -172.6(12) . . . . ?
C16' C11' C12' C13' -4.7(19) . . . . ?
C10' C11' C12' C13' 178.9(13) . . . . ?
C11' C12' C13' C14' 5(2) . . . . ?
C12' C13' C14' C15' -2(2) . . . . ?
C13' C14' C15' C16' -1(2) . . . . ?
C12' C11' C16' C15' 2.1(19) . . . . ?
C10' C11' C16' C15' 178.5(13) . . . . ?
C12' C11' C16' C17' -177.0(13) . . . . ?
C10' C11' C16' C17' -0.6(19) . . . . ?
C14' C15' C16' C11' 1(2) . . . . ?
C14' C15' C16' C17' 179.6(14) . . . . ?
C11' C16' C17' O8' 153.4(17) . . . . ?
C15' C16' C17' O8' -26(2) . . . . ?
C11' C16' C17' C18 -22(2) . . . . ?
C15' C16' C17' C18 159.1(15) . . . . ?
N1 C5 C18 C17' 14.5(13) . . . . ?
C6 C5 C18 C17' -164.2(12) . . . . ?
N1 C5 C18 C9 -173.0(3) . . . . ?
C6 C5 C18 C9 8.3(5) . . . . ?
N1 C5 C18 C17 14.8(9) . . . . ?
C6 C5 C18 C17 -163.9(8) . . . . ?
O8' C17' C18 C5 26(2) . . . . ?
C16' C17' C18 C5 -158.4(9) . . . . ?
O8' C17' C18 C9 -146.7(14) . . . . ?
C16' C17' C18 C9 28.6(18) . . . . ?
O8' C17' C18 C17 25(5) . . . . ?
C16' C17' C18 C17 -159(7) . . . . ?
C8 C9 C18 C5 -6.8(5) . . . . ?
C10' C9 C18 C5 167.8(10) . . . . ?
C10 C9 C18 C5 171.8(7) . . . . ?
C8 C9 C18 C17' 167.2(10) . . . . ?
C10' C9 C18 C17' -18.1(14) . . . . ?
C10 C9 C18 C17' -14.2(12) . . . . ?
C8 C9 C18 C17 164.7(9) . . . . ?
C10' C9 C18 C17 -20.6(15) . . . . ?
C10 C9 C18 C17 -16.7(11) . . . . ?
O8 C17 C18 C5 24(2) . . . . ?
C16 C17 C18 C5 -159.4(8) . . . . ?
O8 C17 C18 C17' -157(7) . . . . ?
C16 C17 C18 C17' 20(5) . . . . ?
O8 C17 C18 C9 -147.6(13) . . . . ?
C16 C17 C18 C9 28.9(16) . . . . ?
C27' N3 C19 C20 47.0(13) . . . . ?
C23 N3 C19 C20 -65.0(5) . . . . ?
C31 N3 C19 C20 173.8(4) . . . . ?
C27 N3 C19 C20 56.9(8) . . . . ?
N3 C19 C20 C21 174.3(4) . . . . ?
C19 C20 C21 C22 174.2(5) . . . . ?
C27' N3 C23 C24 -174.7(14) . . . . ?
C19 N3 C23 C24 -60.1(4) . . . . ?
C31 N3 C23 C24 57.4(4) . . . . ?
C27 N3 C23 C24 175.2(7) . . . . ?
N3 C23 C24 C25 -178.4(4) . . . . ?
C23 C24 C25 C26 -179.9(4) . . . . ?
C27' N3 C27 C28 119(8) . . . . ?
C23 N3 C27 C28 -176.8(8) . . . . ?
C19 N3 C27 C28 59.3(12) . . . . ?
C31 N3 C27 C28 -56.4(11) . . . . ?
N3 C27 C28 C29 -172.2(9) . . . . ?
C27 C28 C29 C30 -176.9(13) . . . . ?
C23 N3 C27' C28' 173.2(19) . . . . ?
C19 N3 C27' C28' 56(2) . . . . ?
C31 N3 C27' C28' -63(3) . . . . ?
C27 N3 C27' C28' -68(8) . . . . ?
N3 C27' C28' C29' -178(2) . . . . ?
C27' C28' C29' C30' 135(2) . . . . ?
C27' N3 C31 C32 -63.2(13) . . . . ?
C23 N3 C31 C32 55.9(4) . . . . ?
C19 N3 C31 C32 177.1(3) . . . . ?
C27 N3 C31 C32 -62.3(7) . . . . ?
N3 C31 C32 C33 178.0(4) . . . . ?
C31 C32 C33 C34 -179.4(5) . . . . ?
C39' N4 C35 C36 60(3) . . . . ?
C47 N4 C35 C36 173.7(12) . . . . ?
C47' N4 C35 C36 -158.5(13) . . . . ?
C43 N4 C35 C36 -74.4(15) . . . . ?
C39 N4 C35 C36 53.1(15) . . . . ?
C43' N4 C35 C36 -54.1(14) . . . . ?
C35' N4 C35 C36 69(3) . . . . ?
N4 C35 C36 C37 -156.1(13) . . . . ?
C35 C36 C37 C38 -169.8(16) . . . . ?
C35 N4 C35' C36' -103(3) . . . . ?
C39' N4 C35' C36' 72(2) . . . . ?
C47 N4 C35' C36' 177.0(16) . . . . ?
C47' N4 C35' C36' -158.7(15) . . . . ?
C43 N4 C35' C36' -58(2) . . . . ?
C39 N4 C35' C36' 63.1(17) . . . . ?
C43' N4 C35' C36' -46.4(18) . . . . ?
N4 C35' C36' C37' -146.9(16) . . . . ?
C35' C36' C37' C38' -179.9(19) . . . . ?
C35 N4 C39 C40 64.5(13) . . . . ?
C39' N4 C39 C40 -111.2(14) . . . . ?
C47 N4 C39 C40 -49.6(12) . . . . ?
C47' N4 C39 C40 -77.6(17) . . . . ?
C43 N4 C39 C40 -167.2(9) . . . . ?
C43' N4 C39 C40 155.9(13) . . . . ?
C35' N4 C39 C40 58.2(11) . . . . ?
N4 C39 C40 C41 179.2(10) . . . . ?
C39 C40 C41 C42 178.4(13) . . . . ?
C35 N4 C39' C40' 52(3) . . . . ?
C47 N4 C39' C40' -63.8(14) . . . . ?
C47' N4 C39' C40' -91.9(15) . . . . ?
C43 N4 C39' C40' -170.5(14) . . . . ?
C39 N4 C39' C40' 61.2(11) . . . . ?
C43' N4 C39' C40' 161.0(15) . . . . ?
C35' N4 C39' C40' 46(2) . . . . ?
N4 C39' C40' C41' -147.7(17) . . . . ?
C39' C40' C41' C42' -176.8(17) . . . . ?
C35 N4 C43 C44 -44.6(15) . . . . ?
C39' N4 C43 C44 151.6(14) . . . . ?
C47 N4 C43 C44 62.5(12) . . . . ?
C47' N4 C43 C44 59.3(15) . . . . ?
C39 N4 C43 C44 -177.0(10) . . . . ?
C43' N4 C43 C44 -81.6(15) . . . . ?
C35' N4 C43 C44 -62.0(15) . . . . ?
N4 C43 C44 C45 170.7(12) . . . . ?
C43 C44 C45 C46 171.2(13) . . . . ?
C35 N4 C43' C44' -49(2) . . . . ?
C39' N4 C43' C44' 153(2) . . . . ?
C47 N4 C43' C44' 47(3) . . . . ?
C47' N4 C43' C44' 57(2) . . . . ?
C43 N4 C43' C44' 97(2) . . . . ?
C39 N4 C43' C44' -166.4(17) . . . . ?
C35' N4 C43' C44' -68(2) . . . . ?
N4 C43' C44' C45' -151(2) . . . . ?
C43' C44' C45' C46' 84(3) . . . . ?
C35 N4 C47 C48 143.6(15) . . . . ?
C39' N4 C47 C48 -57.2(15) . . . . ?
C47' N4 C47 C48 35(2) . . . . ?
C43 N4 C47 C48 28.4(14) . . . . ?
C39 N4 C47 C48 -90.7(14) . . . . ?
C43' N4 C47 C48 55.6(18) . . . . ?
C35' N4 C47 C48 166.8(13) . . . . ?
N4 C47 C48 C49 -170.5(15) . . . . ?
C47 C48 C49 C50 -168(2) . . . . ?
C35 N4 C47' C48' -143.7(17) . . . . ?
C39' N4 C47' C48' 22.3(18) . . . . ?
C47 N4 C47' C48' -66.0(17) . . . . ?
C43 N4 C47' C48' 107.6(19) . . . . ?
C39 N4 C47' C48' 2(3) . . . . ?
C43' N4 C47' C48' 129.6(16) . . . . ?
C35' N4 C47' C48' -123.7(19) . . . . ?
N4 C47' C48' C49' 139(2) . . . . ?
C47' C48' C49' C50' -140(3) . . . . ?
Cl1 C51 Cl2 C38' 135.5(11) . . . 1_455 ?
