#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:49:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179209 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/40/4314001.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_4314001
loop_
_publ_author_name
'Tilak Chandra'
'Brian J. Kraft'
'John C. Huffman'
'Jeffrey M. Zaleski'
_publ_section_title
;
 Synthesis and Structural Characterization of Porphyrinic Enediynes:
 Geometric and Electronic Effects on Thermal and Photochemical Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5158
_journal_page_last               5172
_journal_paper_doi               10.1021/ic030035a
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C114 H66 Cl18 N4 Ni'
_chemical_formula_weight         2188.52
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.617(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.913(3)
_cell_length_b                   18.4655(16)
_cell_length_c                   17.9207(14)
_cell_measurement_reflns_used    7402
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.45
_cell_volume                     9233.1(15)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      108(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
'   0.30 degree frames measured for  64.57 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'ω 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  0.1378
_diffrn_reflns_av_sigmaI/netI    0.1518
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35480
_diffrn_reflns_theta_full        27.77
_diffrn_reflns_theta_max         27.77
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  1310
_diffrn_standards_number         7403
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.9396
_exptl_absorpt_correction_T_min  0.7179
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         10807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0757
_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)+(0.1208P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2298
_reflns_number_gt                5000
_reflns_number_total             10807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030035a_1.cif
_cod_data_source_block           MSC01137
_cod_original_cell_volume        9233.2(14)
_cod_database_code               4314001
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.0000 0.19372(4) 0.7500 0.0281(2) Uani 1 2 d S . .
N2 N 0.04695(11) 0.18880(18) 0.83020(18) 0.0315(7) Uani 1 1 d . . .
C3 C 0.03918(13) 0.1599(2) 0.9002(2) 0.0314(9) Uani 1 1 d . . .
C4 C 0.08507(13) 0.1432(2) 0.9370(2) 0.0316(9) Uani 1 1 d . . .
C5 C 0.11974(13) 0.1707(2) 0.8917(2) 0.0341(10) Uani 1 1 d . . .
C6 C 0.09570(13) 0.1987(2) 0.8253(2) 0.0319(9) Uani 1 1 d . . .
C7 C 0.11832(14) 0.2273(2) 0.7631(2) 0.0340(9) Uani 1 1 d . . .
C8 C 0.09543(14) 0.2281(2) 0.6935(2) 0.0341(9) Uani 1 1 d . . .
C9 C 0.11745(14) 0.2458(2) 0.6236(2) 0.0366(10) Uani 1 1 d . . .
C10 C 0.08689(14) 0.2197(2) 0.5674(2) 0.0352(9) Uani 1 1 d . . .
C11 C 0.04570(13) 0.1903(2) 0.6034(2) 0.0306(8) Uani 1 1 d . . .
N12 N 0.05006(11) 0.19876(18) 0.67916(17) 0.0305(7) Uani 1 1 d . . .
C13 C 0.00521(13) 0.1604(2) 0.5660(2) 0.0301(9) Uani 1 1 d . . .
C14 C 0.09479(13) 0.1055(2) 1.0041(2) 0.0314(9) Uani 1 1 d . . .
C15 C 0.10831(13) 0.0736(2) 1.0595(2) 0.0344(9) Uani 1 1 d . . .
C16 C 0.12334(13) 0.0368(2) 1.1266(2) 0.0319(9) Uani 1 1 d . . .
C17 C 0.09077(14) -0.0002(2) 1.1705(2) 0.0361(10) Uani 1 1 d . . .
H17 H 0.0579 -0.0022 1.1554 0.043 Uiso 1 1 calc R . .
C18 C 0.10616(16) -0.0337(2) 1.2355(2) 0.0415(11) Uani 1 1 d . . .
H18 H 0.0837 -0.0581 1.2654 0.050 Uiso 1 1 calc R . .
C19 C 0.15408(17) -0.0320(3) 1.2576(3) 0.0453(11) Uani 1 1 d . . .
H19 H 0.1644 -0.0553 1.3025 0.054 Uiso 1 1 calc R . .
C20 C 0.18674(16) 0.0033(3) 1.2145(3) 0.0485(12) Uani 1 1 d . . .
H20 H 0.2195 0.0047 1.2301 0.058 Uiso 1 1 calc R . .
C21 C 0.17205(14) 0.0369(2) 1.1482(2) 0.0391(10) Uani 1 1 d . . .
H21 H 0.1949 0.0599 1.1177 0.047 Uiso 1 1 calc R . .
C22 C 0.17010(14) 0.1622(3) 0.9089(2) 0.0383(10) Uani 1 1 d . . .
C23 C 0.21000(15) 0.1496(3) 0.9295(2) 0.0432(11) Uani 1 1 d . . .
C24 C 0.25859(14) 0.1317(3) 0.9528(3) 0.0543(15) Uani 1 1 d . . .
C25 C 0.27039(18) 0.0607(4) 0.9706(4) 0.092(3) Uani 1 1 d . . .
H25 H 0.2464 0.0243 0.9690 0.110 Uiso 1 1 calc R . .
C26 C 0.3171(2) 0.0430(4) 0.9905(5) 0.121(3) Uani 1 1 d . . .
H26 H 0.3255 -0.0060 1.0001 0.146 Uiso 1 1 calc R . .
C27 C 0.3520(2) 0.0971(5) 0.9967(5) 0.109(3) Uani 1 1 d . . .
H27 H 0.3840 0.0849 1.0113 0.131 Uiso 1 1 calc R . .
C28 C 0.34028(17) 0.1668(5) 0.9819(3) 0.078(2) Uani 1 1 d . . .
H28 H 0.3640 0.2035 0.9872 0.093 Uiso 1 1 calc R . .
C29 C 0.29400(15) 0.1852(3) 0.9592(3) 0.0584(15) Uani 1 1 d . . .
H29 H 0.2863 0.2342 0.9480 0.070 Uiso 1 1 calc R . .
C30 C 0.16862(15) 0.2524(2) 0.7743(2) 0.0386(10) Uani 1 1 d . . .
C31 C 0.17815(17) 0.3125(3) 0.8189(3) 0.0572(14) Uani 1 1 d . . .
H31 H 0.1523 0.3382 0.8400 0.069 Uiso 1 1 calc R . .
C32 C 0.22496(18) 0.3357(3) 0.8332(3) 0.0685(18) Uani 1 1 d . . .
H32 H 0.2311 0.3767 0.8642 0.082 Uiso 1 1 calc R . .
C33 C 0.26208(17) 0.2990(3) 0.8022(3) 0.0589(15) Uani 1 1 d . . .
H33 H 0.2940 0.3155 0.8108 0.071 Uiso 1 1 calc R . .
C34 C 0.25366(16) 0.2383(3) 0.7587(3) 0.0485(12) Uani 1 1 d . . .
H34 H 0.2798 0.2124 0.7387 0.058 Uiso 1 1 calc R . .
C35 C 0.20704(16) 0.2153(3) 0.7443(2) 0.0424(11) Uani 1 1 d . . .
H35 H 0.2012 0.1740 0.7137 0.051 Uiso 1 1 calc R . .
C36 C 0.16011(16) 0.2849(2) 0.6090(2) 0.0406(11) Uani 1 1 d . . .
C37 C 0.19451(16) 0.3163(3) 0.5877(2) 0.0440(11) Uani 1 1 d . . .
C38 C 0.23811(16) 0.3486(2) 0.5617(3) 0.0440(11) Uani 1 1 d . . .
C39 C 0.27248(16) 0.3775(2) 0.6118(3) 0.0457(11) Uani 1 1 d . . .
H39 H 0.2672 0.3769 0.6640 0.055 Uiso 1 1 calc R . .
C40 C 0.31435(16) 0.4069(3) 0.5848(3) 0.0495(12) Uani 1 1 d . . .
H40 H 0.3377 0.4261 0.6189 0.059 Uiso 1 1 calc R . .
C41 C 0.32248(18) 0.4087(3) 0.5103(3) 0.0542(13) Uani 1 1 d . . .
H41 H 0.3513 0.4291 0.4927 0.065 Uiso 1 1 calc R . .
C42 C 0.2890(2) 0.3812(3) 0.4608(3) 0.0723(18) Uani 1 1 d . . .
H42 H 0.2944 0.3830 0.4088 0.087 Uiso 1 1 calc R . .
C43 C 0.2469(2) 0.3503(3) 0.4866(3) 0.0650(16) Uani 1 1 d . . .
H43 H 0.2242 0.3303 0.4520 0.078 Uiso 1 1 calc R . .
C44 C 0.09371(15) 0.2312(3) 0.4900(2) 0.0417(11) Uani 1 1 d . . .
C45 C 0.1006(2) 0.2473(3) 0.4265(3) 0.0596(14) Uani 1 1 d . . .
C46 C 0.0881(6) 0.2736(11) 0.3437(8) 0.030(3) Uani 0.33 1 d P . .
C47 C 0.1146(7) 0.2331(12) 0.2925(10) 0.031(5) Uani 0.33 1 d P . .
H47 H 0.1324 0.1916 0.3079 0.037 Uiso 0.33 1 calc PR . .
C48 C 0.1137(7) 0.2555(11) 0.2210(9) 0.039(5) Uani 0.33 1 d P . .
H48 H 0.1360 0.2363 0.1871 0.047 Uiso 0.33 1 calc PR . .
C49 C 0.0766(8) 0.3122(11) 0.1940(9) 0.063(5) Uani 0.33 1 d P . .
H49 H 0.0748 0.3272 0.1433 0.075 Uiso 0.33 1 calc PR . .
C50 C 0.0473(8) 0.3392(12) 0.2440(9) 0.086(6) Uani 0.33 1 d P . .
H50 H 0.0220 0.3705 0.2281 0.103 Uiso 0.33 1 calc PR . .
C51 C 0.0533(9) 0.3216(12) 0.3224(9) 0.093(7) Uani 0.33 1 d P . .
H51 H 0.0334 0.3432 0.3583 0.112 Uiso 0.33 1 calc PR . .
C52 C 0.01086(13) 0.1356(2) 0.4878(2) 0.0317(9) Uani 1 1 d . . .
C53 C 0.03912(13) 0.0747(2) 0.4747(2) 0.0338(9) Uani 1 1 d . . .
H53 H 0.0524 0.0483 0.5158 0.041 Uiso 1 1 calc R . .
C54 C 0.04799(14) 0.0525(2) 0.4031(2) 0.0383(10) Uani 1 1 d . . .
H54 H 0.0676 0.0114 0.3947 0.046 Uiso 1 1 calc R . .
C55 C 0.02793(15) 0.0910(3) 0.3427(2) 0.0426(11) Uani 1 1 d . . .
H55 H 0.0340 0.0761 0.2931 0.051 Uiso 1 1 calc R . .
C56 C -0.00074(15) 0.1508(3) 0.3550(2) 0.0441(11) Uani 1 1 d . . .
H56 H -0.0144 0.1769 0.3139 0.053 Uiso 1 1 calc R . .
C57 C -0.00954(14) 0.1727(2) 0.4273(2) 0.0370(10) Uani 1 1 d . . .
H57 H -0.0296 0.2132 0.4356 0.044 Uiso 1 1 calc R . .
C58 C 0.0170(7) 0.3709(10) 0.4962(10) 0.137(10) Uiso 0.59(3) 1 d P . .
Cl59 Cl -0.01953(12) 0.35339(16) 0.5632(3) 0.161(2) Uani 0.753(8) 1 d P . .
Cl60 Cl -0.0247(3) 0.3823(4) 0.4022(8) 0.122(5) Uani 0.326(10) 1 d P . .
Cl61 Cl 0.0588(5) 0.4331(7) 0.5033(15) 0.195(10) Uani 0.45(2) 1 d P . .
C62 C 0.0281(9) 0.4499(15) 0.7126(15) 0.115(8) Uiso 0.33 1 d P . .
Cl63 Cl 0.1033(2) 0.4403(3) 0.7115(6) 0.224(6) Uani 0.520(10) 1 d P . .
Cl64 Cl 0.0000 0.3680(3) 0.7500 0.156(5) Uani 0.454(11) 2 d SP . .
Cl65 Cl 0.0302(3) 0.5159(4) 0.7809(5) 0.076(4) Uani 0.185(5) 1 d P . .
C66 C 0.1480(12) 0.4619(19) 0.2668(19) 0.136(18) Uiso 0.32(3) 1 d P . .
Cl67 Cl 0.1619(5) 0.5361(9) 0.2106(9) 0.216(10) Uani 0.308(12) 1 d P . .
Cl68 Cl 0.1954(5) 0.430(3) 0.210(2) 0.120(17) Uani 0.154(18) 1 d P . .
Cl69 Cl 0.1934(4) 0.4333(8) 0.3339(10) 0.126(7) Uani 0.177(8) 1 d P . .
Cl1A Cl 0.0043(11) 0.4256(16) 0.4251(10) 0.29(2) Uani 0.248(13) 1 d P . .
Cl2A Cl 0.0675(5) 0.4182(8) 0.5500(11) 0.146(7) Uani 0.264(19) 1 d P . .
Cl3A Cl 0.1849(7) 0.4821(11) 0.1774(8) 0.111(7) Uani 0.278(19) 1 d P . .
Cl4A Cl 0.1739(2) 0.4971(3) 0.3335(3) 0.089(3) Uani 0.343(7) 1 d P . .
Cl5A Cl 0.1041(4) 0.5053(6) 0.3193(6) 0.092(5) Uani 0.176(6) 1 d P . .
C46A C 0.1032(8) 0.2565(12) 0.3450(14) 0.036(6) Uiso 0.33 1 d P . .
C47A C 0.0985(8) 0.3330(12) 0.3245(12) 0.081(6) Uiso 0.33 1 d P . .
H47A H 0.0955 0.3689 0.3621 0.098 Uiso 0.33 1 calc PR . .
C48A C 0.0985(8) 0.3533(12) 0.2472(12) 0.082(6) Uiso 0.33 1 d P . .
H48A H 0.0967 0.4025 0.2317 0.099 Uiso 0.33 1 calc PR . .
C49A C 0.1013(9) 0.2974(16) 0.1971(16) 0.067(7) Uiso 0.33 1 d P . .
H49A H 0.0988 0.3097 0.1457 0.081 Uiso 0.33 1 calc PR . .
C50A C 0.1074(6) 0.2251(11) 0.2142(11) 0.045(5) Uiso 0.33 1 d P . .
H50A H 0.1110 0.1898 0.1763 0.054 Uiso 0.33 1 calc PR . .
C51A C 0.1081(6) 0.2060(10) 0.2890(11) 0.037(5) Uiso 0.33 1 d P . .
H51A H 0.1120 0.1565 0.3021 0.044 Uiso 0.33 1 calc PR . .
C46B C 0.1192(5) 0.2804(8) 0.3612(8) 0.034(3) Uiso 0.33 1 d P . .
C47B C 0.1330(5) 0.3521(7) 0.3569(8) 0.039(3) Uiso 0.33 1 d P . .
H47B H 0.1380 0.3795 0.4012 0.047 Uiso 0.33 1 calc PR . .
C48B C 0.1394(5) 0.3837(9) 0.2884(9) 0.053(4) Uiso 0.33 1 d P . .
H48B H 0.1483 0.4333 0.2855 0.063 Uiso 0.33 1 calc PR . .
C49B C 0.1332(5) 0.3442(8) 0.2250(9) 0.051(4) Uiso 0.33 1 d P . .
H49B H 0.1397 0.3668 0.1787 0.061 Uiso 0.33 1 calc PR . .
C50B C 0.1197(7) 0.2817(12) 0.2239(13) 0.041(6) Uiso 0.33 1 d P . .
H50B H 0.1141 0.2545 0.1795 0.049 Uiso 0.33 1 calc PR . .
C51B C 0.1133(9) 0.2539(11) 0.2968(16) 0.038(7) Uiso 0.33 1 d P . .
H51B H 0.1023 0.2053 0.2970 0.046 Uiso 0.33 1 calc PR . .
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'
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
N12 Ni1 N12 174.4(2) 2_556 . ?
N12 Ni1 N2 90.18(13) 2_556 2_556 ?
N12 Ni1 N2 90.08(13) . 2_556 ?
N12 Ni1 N2 90.08(13) 2_556 . ?
N12 Ni1 N2 90.18(13) . . ?
N2 Ni1 N2 174.6(2) 2_556 . ?
C6 N2 C3 106.8(3) . . ?
C6 N2 Ni1 126.9(3) . . ?
C3 N2 Ni1 125.1(2) . . ?
N2 C3 C13 123.6(4) . 2_556 ?
N2 C3 C4 109.5(3) . . ?
C13 C3 C4 125.9(4) 2_556 . ?
C5 C4 C14 124.3(4) . . ?
C5 C4 C3 106.1(3) . . ?
C14 C4 C3 129.5(3) . . ?
C4 C5 C22 122.0(4) . . ?
C4 C5 C6 107.5(3) . . ?
C22 C5 C6 130.1(3) . . ?
N2 C6 C7 124.7(4) . . ?
N2 C6 C5 109.7(3) . . ?
C7 C6 C5 125.5(4) . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 C30 121.8(3) . . ?
C6 C7 C30 117.2(4) . . ?
C7 C8 N12 123.7(3) . . ?
C7 C8 C9 125.8(4) . . ?
N12 C8 C9 109.4(4) . . ?
C10 C9 C36 122.9(4) . . ?
C10 C9 C8 106.4(3) . . ?
C36 C9 C8 130.6(4) . . ?
C9 C10 C44 124.0(4) . . ?
C9 C10 C11 106.7(3) . . ?
C44 C10 C11 128.6(4) . . ?
N12 C11 C13 124.3(3) . . ?
N12 C11 C10 110.6(3) . . ?
C13 C11 C10 125.0(4) . . ?
C11 N12 C8 106.4(3) . . ?
C11 N12 Ni1 127.3(2) . . ?
C8 N12 Ni1 124.9(3) . . ?
C3 C13 C11 120.4(4) 2_556 . ?
C3 C13 C52 121.7(4) 2_556 . ?
C11 C13 C52 117.6(3) . . ?
C15 C14 C4 172.9(4) . . ?
C14 C15 C16 178.4(4) . . ?
C17 C16 C21 119.1(4) . . ?
C17 C16 C15 121.6(4) . . ?
C21 C16 C15 119.3(4) . . ?
C18 C17 C16 120.2(4) . . ?
C17 C18 C19 120.5(4) . . ?
C20 C19 C18 120.0(4) . . ?
C19 C20 C21 120.4(4) . . ?
C20 C21 C16 119.6(4) . . ?
C23 C22 C5 172.3(5) . . ?
C22 C23 C24 177.7(5) . . ?
C25 C24 C29 119.1(5) . . ?
C25 C24 C23 119.8(4) . . ?
C29 C24 C23 121.1(5) . . ?
C26 C25 C24 120.0(6) . . ?
C25 C26 C27 120.2(8) . . ?
C28 C27 C26 120.0(6) . . ?
C27 C28 C29 120.6(6) . . ?
C28 C29 C24 120.1(6) . . ?
C31 C30 C35 118.6(4) . . ?
C31 C30 C7 119.5(4) . . ?
C35 C30 C7 121.9(4) . . ?
C30 C31 C32 121.1(5) . . ?
C33 C32 C31 119.3(5) . . ?
C32 C33 C34 120.8(4) . . ?
C33 C34 C35 119.8(4) . . ?
C34 C35 C30 120.4(4) . . ?
C37 C36 C9 171.9(5) . . ?
C36 C37 C38 175.3(5) . . ?
C43 C38 C39 118.7(4) . . ?
C43 C38 C37 120.1(4) . . ?
C39 C38 C37 121.2(4) . . ?
C40 C39 C38 119.5(5) . . ?
C41 C40 C39 121.2(5) . . ?
C40 C41 C42 119.8(4) . . ?
C41 C42 C43 120.2(5) . . ?
C38 C43 C42 120.6(5) . . ?
C45 C44 C10 174.0(5) . . ?
C44 C45 C46B 162.9(8) . . ?
C44 C45 C46A 169.8(11) . . ?
C46B C45 C46A 27.3(9) . . ?
C44 C45 C46 157.8(8) . . ?
C46B C45 C46 35.0(8) . . ?
C46A C45 C46 19.3(8) . . ?
C51 C46 C47 123.1(15) . . ?
C51 C46 C45 126.6(15) . . ?
C47 C46 C45 109.9(14) . . ?
C48 C47 C46 117.4(18) . . ?
C47 C48 C49 120.2(15) . . ?
C50 C49 C48 117.7(14) . . ?
C49 C50 C51 121(2) . . ?
C46 C51 C50 118.8(19) . . ?
C57 C52 C53 119.1(4) . . ?
C57 C52 C13 122.1(4) . . ?
C53 C52 C13 118.8(4) . . ?
C54 C53 C52 120.9(4) . . ?
C53 C54 C55 119.4(4) . . ?
C56 C55 C54 120.2(4) . . ?
C57 C56 C55 119.9(4) . . ?
C56 C57 C52 120.4(4) . . ?
Cl59 C58 Cl61 122.7(13) . . ?
Cl59 C58 Cl60 106.0(10) . . ?
Cl61 C58 Cl60 112.4(15) . . ?
Cl65 C62 Cl64 109.1(14) . . ?
Cl65 C62 Cl65 63.2(10) . 2_556 ?
Cl64 C62 Cl65 97.0(12) . 2_556 ?
Cl65 C62 Cl63 93.0(12) . . ?
Cl64 C62 Cl63 111.6(13) . . ?
Cl65 C62 Cl63 147.9(15) 2_556 . ?
Cl67 Cl63 C62 160.3(9) 6_566 . ?
Cl67 Cl63 Cl5A 84.5(7) 6_566 6_566 ?
C62 Cl63 Cl5A 86.4(8) . 6_566 ?
C62 Cl64 C62 69.3(16) 2_556 . ?
C62 Cl65 Cl65 66.1(10) . 2_556 ?
C62 Cl65 C62 66.9(15) . 2_556 ?
Cl65 Cl65 C62 50.8(8) 2_556 2_556 ?
C62 Cl65 Cl5A 96.3(10) . 6_566 ?
Cl65 Cl65 Cl5A 161.7(7) 2_556 6_566 ?
C62 Cl65 Cl5A 128.4(9) 2_556 6_566 ?
Cl67 C66 Cl68 76(2) . . ?
Cl67 C66 Cl69 117(2) . . ?
Cl68 C66 Cl69 76.6(19) . . ?
Cl63 Cl67 C66 88.1(12) 6_565 . ?
Cl63 Cl5A Cl65 79.5(5) 6_565 6_565 ?
C51A C46A C47A 119(2) . . ?
C51A C46A C45 130.7(18) . . ?
C47A C46A C45 110.7(18) . . ?
C48A C47A C46A 120(2) . . ?
C49A C48A C47A 116(2) . . ?
C48A C49A C50A 126(3) . . ?
C49A C50A C51A 117(2) . . ?
C46A C51A C50A 122.3(19) . . ?
C51B C46B C47B 110.4(16) . . ?
C51B C46B C45 122.9(16) . . ?
C47B C46B C45 124.3(12) . . ?
C48B C47B C46B 120.1(14) . . ?
C49B C48B C47B 120.1(15) . . ?
C50B C49B C48B 123.8(19) . . ?
C49B C50B C51B 112(2) . . ?
C46B C51B C50B 133(2) . . ?
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 N12 1.916(3) 2_556 ?
Ni1 N12 1.916(3) . ?
Ni1 N2 1.920(3) 2_556 ?
Ni1 N2 1.920(3) . ?
N2 C6 1.378(5) . ?
N2 C3 1.386(5) . ?
C3 C13 1.394(5) 2_556 ?
C3 C4 1.457(5) . ?
C4 C5 1.378(5) . ?
C4 C14 1.408(6) . ?
C5 C22 1.440(6) . ?
C5 C6 1.445(6) . ?
C6 C7 1.399(5) . ?
C7 C8 1.385(6) . ?
C7 C30 1.487(5) . ?
C8 N12 1.395(5) . ?
C8 C9 1.449(5) . ?
C9 C10 1.388(6) . ?
C9 C36 1.423(6) . ?
C10 C44 1.422(6) . ?
C10 C11 1.440(5) . ?
C11 N12 1.368(5) . ?
C11 C13 1.410(5) . ?
C13 C3 1.394(5) 2_556 ?
C13 C52 1.488(5) . ?
C14 C15 1.207(6) . ?
C15 C16 1.433(6) . ?
C16 C17 1.397(5) . ?
C16 C21 1.403(5) . ?
C17 C18 1.377(6) . ?
C18 C19 1.385(6) . ?
C19 C20 1.375(6) . ?
C20 C21 1.393(6) . ?
C22 C23 1.186(6) . ?
C23 C24 1.446(6) . ?
C24 C25 1.387(9) . ?
C24 C29 1.400(7) . ?
C25 C26 1.381(8) . ?
C26 C27 1.397(10) . ?
C27 C28 1.353(11) . ?
C28 C29 1.386(8) . ?
C30 C31 1.388(6) . ?
C30 C35 1.394(6) . ?
C31 C32 1.392(6) . ?
C32 C33 1.369(7) . ?
C33 C34 1.383(7) . ?
C34 C35 1.386(6) . ?
C36 C37 1.193(6) . ?
C37 C38 1.444(6) . ?
C38 C43 1.374(6) . ?
C38 C39 1.401(7) . ?
C39 C40 1.389(6) . ?
C40 C41 1.361(7) . ?
C41 C42 1.367(8) . ?
C42 C43 1.397(7) . ?
C44 C45 1.197(6) . ?
C45 C46B 1.429(14) . ?
C45 C46A 1.47(2) . ?
C45 C46 1.590(15) . ?
C46 C51 1.36(3) . ?
C46 C47 1.41(3) . ?
C47 C48 1.35(3) . ?
C48 C49 1.54(3) . ?
C49 C50 1.33(3) . ?
C50 C51 1.45(2) . ?
C52 C57 1.391(6) . ?
C52 C53 1.397(6) . ?
C53 C54 1.377(6) . ?
C54 C55 1.397(6) . ?
C55 C56 1.386(6) . ?
C56 C57 1.385(6) . ?
C58 Cl59 1.629(18) . ?
C58 Cl61 1.642(19) . ?
C58 Cl60 2.03(2) . ?
C62 Cl65 1.73(3) . ?
C62 Cl64 1.84(3) . ?
C62 Cl65 2.04(3) 2_556 ?
C62 Cl63 2.11(3) . ?
Cl63 Cl67 1.692(16) 6_566 ?
Cl63 Cl5A 2.177(15) 6_566 ?
Cl64 C62 1.84(3) 2_556 ?
Cl65 Cl65 1.988(19) 2_556 ?
Cl65 C62 2.04(3) 2_556 ?
Cl65 Cl5A 2.192(14) 6_566 ?
C66 Cl67 1.75(4) . ?
C66 Cl68 1.79(4) . ?
C66 Cl69 1.80(4) . ?
Cl67 Cl63 1.692(16) 6_565 ?
Cl5A Cl63 2.177(15) 6_565 ?
Cl5A Cl65 2.192(14) 6_565 ?
C46A C51A 1.38(3) . ?
C46A C47A 1.46(3) . ?
C47A C48A 1.43(3) . ?
C48A C49A 1.37(3) . ?
C49A C50A 1.38(3) . ?
C50A C51A 1.38(3) . ?
C46B C51B 1.26(3) . ?
C46B C47B 1.38(2) . ?
C47B C48B 1.376(19) . ?
C48B C49B 1.36(2) . ?
C49B C50B 1.21(2) . ?
C50B C51B 1.42(4) . ?
