#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:33:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179334 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/31/4323199.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_4323199
loop_
_publ_author_name
'Philippe Richard'
'Eric Rose'
'Bernard Boitrel'
_publ_section_title
;
 Characterization and Crystal Structure of a Chiral Ruffled Basket-Handle
 Porphyrin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6532
_journal_page_last               6534
_journal_paper_doi               10.1021/ic980499m
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C71 H77 N13 Ni O16'
_chemical_formula_weight         1427.17
_chemical_name_common            ArpyNi
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.933(2)
_cell_length_b                   17.598(3)
_cell_length_c                   16.996(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.03
_cell_measurement_theta_min      10.58
_cell_volume                     3685.3(11)
_computing_cell_refinement       CAD4-EXPRESS
_computing_data_collection       CAD4-EXPRESS
_computing_data_reduction        'XCAD4 (Harms, 1996) '
_computing_molecular_graphics    'ORTEP-3 '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8713
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       prism
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.112
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         8428
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.112
_refine_ls_restrained_S_obs      1.120
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_obs          0.0575
_refine_ls_shift/esd_max         0.050
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1310P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1708
_refine_ls_wR_factor_obs         0.1567
_reflns_number_observed          7126
_reflns_number_total             8428
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980499m.cif
_cod_data_source_block           ArpyNi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3685.1(11)
_cod_database_code               4323199
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni Ni 0.84196(4) 0.00004(3) 0.75171(3) 0.03006(15) Uani 1 d . .
N1 N 0.9972(3) 0.0038(3) 0.7746(2) 0.0345(8) Uani 1 d . .
N2 N 0.8549(3) 0.0558(3) 0.8513(2) 0.0353(8) Uani 1 d . .
N3 N 0.6880(3) -0.0033(3) 0.7295(2) 0.0347(7) Uani 1 d . .
N4 N 0.8287(3) -0.0565(2) 0.6529(2) 0.0326(8) Uani 1 d . .
C1 C 1.0596(4) -0.0391(3) 0.7390(3) 0.0378(10) Uani 1 d . .
C2 C 1.1728(4) -0.0202(4) 0.7744(3) 0.056(2) Uani 1 d . .
H2 H 1.2311(4) -0.0433(4) 0.7627(3) 0.072 Uiso 1 calc R .
C3 C 1.1774(4) 0.0360(4) 0.8266(4) 0.0540(14) Uani 1 d . .
H3 H 1.2396(4) 0.0618(4) 0.8567(4) 0.070 Uiso 1 calc R .
C4 C 1.0690(4) 0.0502(3) 0.8284(3) 0.0426(11) Uani 1 d . .
C5 C 1.0442(4) 0.0991(3) 0.8864(3) 0.0410(11) Uani 1 d . .
C6 C 0.9427(4) 0.0977(3) 0.8981(3) 0.0417(11) Uani 1 d . .
C7 C 0.9183(4) 0.1315(4) 0.9666(3) 0.0512(14) Uani 1 d . .
H7 H 0.9632(4) 0.1639(4) 1.0054(3) 0.067 Uiso 1 calc R .
C8 C 0.8195(5) 0.1082(4) 0.9651(3) 0.0531(15) Uani 1 d . .
H8 H 0.7838(5) 0.1193(4) 1.0037(3) 0.069 Uiso 1 calc R .
C9 C 0.7791(4) 0.0625(3) 0.8922(3) 0.0383(10) Uani 1 d . .
C10 C 0.6730(4) 0.0369(3) 0.8632(3) 0.0417(11) Uani 1 d . .
C11 C 0.6298(4) 0.0109(3) 0.7835(3) 0.0391(12) Uani 1 d . .
C12 C 0.5146(4) 0.0017(5) 0.7426(3) 0.0510(12) Uani 1 d . .
H12 H 0.4591(4) 0.0057(5) 0.7665(3) 0.066 Uiso 1 calc R .
C13 C 0.5041(4) -0.0140(4) 0.6631(3) 0.054(2) Uani 1 d . .
H13 H 0.4391(4) -0.0202(4) 0.6209(3) 0.070 Uiso 1 calc R .
C14 C 0.6105(4) -0.0195(3) 0.6551(3) 0.0384(11) Uani 1 d . .
C15 C 0.6334(4) -0.0482(3) 0.5854(3) 0.0388(10) Uani 1 d . .
C16 C 0.7355(4) -0.0686(3) 0.5879(3) 0.0386(10) Uani 1 d . .
C17 C 0.7599(5) -0.1125(4) 0.5235(3) 0.0523(14) Uani 1 d . .
H17 H 0.7109(5) -0.1277(4) 0.4736(3) 0.068 Uiso 1 calc R .
C18 C 0.8674(5) -0.1273(4) 0.5497(4) 0.0538(14) Uani 1 d . .
H18 H 0.9067(5) -0.1550(4) 0.5218(4) 0.070 Uiso 1 calc R .
C19 C 0.9091(4) -0.0917(3) 0.6291(3) 0.0369(10) Uani 1 d . .
C20 C 1.0193(4) -0.0880(3) 0.6727(3) 0.0374(10) Uani 1 d . .
N5 N 1.1252(4) -0.0150(3) 0.5705(3) 0.0572(13) Uani 1 d . .
H5 H 1.1085(4) 0.0100(3) 0.6084(3) 0.074 Uiso 1 calc R .
N6 N 1.0422(4) 0.1299(3) 0.5633(3) 0.0559(12) Uani 1 d . .
H6 H 1.0725(4) 0.1527(3) 0.6093(3) 0.073 Uiso 1 calc R .
N7 N 0.5670(3) 0.2253(3) 0.7067(3) 0.0479(11) Uani 1 d . .
H7A H 0.5368(3) 0.2079(3) 0.6578(3) 0.062 Uiso 1 calc R .
N8 N 0.5418(3) 0.1659(3) 0.8608(3) 0.0474(11) Uani 1 d . .
H8A H 0.6061(3) 0.1834(3) 0.8678(3) 0.062 Uiso 1 calc R .
O1 O 1.1485(8) -0.0020(5) 0.4466(4) 0.134(3) Uani 1 d . .
O2 O 0.8938(4) 0.0735(3) 0.4795(3) 0.0747(14) Uani 1 d . .
O3 O 0.7211(3) 0.2360(3) 0.8126(2) 0.0581(11) Uani 1 d . .
O4 O 0.3671(3) 0.1853(4) 0.7909(3) 0.094(2) Uani 1 d . .
C21 C 1.0984(4) -0.1295(3) 0.6380(3) 0.0436(11) Uani 1 d . .
C22 C 1.1188(5) -0.2058(4) 0.6565(4) 0.0577(15) Uani 1 d . .
H22 H 1.0861(5) -0.2302(4) 0.6913(4) 0.075 Uiso 1 calc R .
C23 C 1.1890(6) -0.2464(4) 0.6228(5) 0.069(2) Uani 1 d . .
H23 H 1.2036(6) -0.2975(4) 0.6352(5) 0.090 Uiso 1 calc R .
C24 C 1.2358(6) -0.2089(4) 0.5710(4) 0.067(2) Uani 1 d . .
H24 H 1.2823(6) -0.2353(4) 0.5484(4) 0.088 Uiso 1 calc R .
C25 C 1.2154(6) -0.1332(4) 0.5521(5) 0.065(2) Uani 1 d . .
H25 H 1.2474(6) -0.1089(4) 0.5168(5) 0.085 Uiso 1 calc R .
C26 C 1.1461(4) -0.0931(3) 0.5862(4) 0.0470(12) Uani 1 d . .
C27 C 1.1278(7) 0.0251(4) 0.5049(5) 0.070(2) Uani 1 d . .
C28 C 1.1059(6) 0.1103(4) 0.5082(5) 0.066(2) Uani 1 d . .
H28 H 1.0662(6) 0.1274(4) 0.4523(5) 0.086 Uiso 1 calc R .
C29 C 1.2136(7) 0.1515(6) 0.5359(7) 0.094(3) Uani 1 d . .
H29A H 1.2011(7) 0.2051(6) 0.5382(7) 0.122 Uiso 1 calc R .
H29B H 1.2532(7) 0.1419(6) 0.4974(7) 0.122 Uiso 1 calc R .
H29C H 1.2549(7) 0.1338(6) 0.5896(7) 0.122 Uiso 1 calc R .
C30 C 0.9368(5) 0.1122(3) 0.5421(4) 0.0528(14) Uani 1 d . .
C31 C 0.8715(4) 0.1406(3) 0.5948(3) 0.0463(12) Uani 1 d . .
C32 C 0.7607(5) 0.1255(3) 0.5685(4) 0.0476(12) Uani 1 d . .
H32 H 0.7307(5) 0.0988(3) 0.5196(4) 0.062 Uiso 1 calc R .
C33 C 0.6945(4) 0.1498(3) 0.6139(3) 0.0453(12) Uani 1 d . .
H33 H 0.6205(4) 0.1395(3) 0.5955(3) 0.059 Uiso 1 calc R .
C34 C 0.7395(4) 0.1901(3) 0.6881(3) 0.0413(11) Uani 1 d . .
C35 C 0.8508(4) 0.2035(4) 0.7131(4) 0.0497(13) Uani 1 d . .
H35 H 0.8821(4) 0.2307(4) 0.7614(4) 0.065 Uiso 1 calc R .
C36 C 0.9149(4) 0.1776(4) 0.6684(4) 0.0539(14) Uani 1 d . .
H36 H 0.9895(4) 0.1852(4) 0.6882(4) 0.070 Uiso 1 calc R .
C37 C 0.6754(4) 0.2192(4) 0.7399(3) 0.0429(12) Uani 1 d . .
C38 C 0.4992(4) 0.2606(4) 0.7512(3) 0.0519(14) Uani 1 d . .
H38 H 0.5449(4) 0.2970(4) 0.7901(3) 0.067 Uiso 1 calc R .
C39 C 0.4076(5) 0.3046(5) 0.6941(5) 0.071(2) Uani 1 d . .
H39A H 0.4362(5) 0.3409(5) 0.6639(5) 0.092 Uiso 1 calc R .
H39B H 0.3685(5) 0.3308(5) 0.7257(5) 0.092 Uiso 1 calc R .
H39C H 0.3596(5) 0.2704(5) 0.6561(5) 0.092 Uiso 1 calc R .
C40 C 0.4612(4) 0.1997(4) 0.8034(3) 0.0516(13) Uani 1 d . .
C41 C 0.5328(4) 0.1055(4) 0.9105(3) 0.0469(13) Uani 1 d . .
C42 C 0.4577(5) 0.1049(5) 0.9555(4) 0.062(2) Uani 1 d . .
H42 H 0.4113(5) 0.1461(5) 0.9516(4) 0.081 Uiso 1 calc R .
C43 C 0.4517(6) 0.0454(6) 1.0042(5) 0.078(2) Uani 1 d . .
H43 H 0.4020(6) 0.0468(6) 1.0339(5) 0.101 Uiso 1 calc R .
C44 C 0.5180(7) -0.0175(6) 1.0109(5) 0.091(3) Uani 1 d . .
H44 H 0.5131(7) -0.0583(6) 1.0444(5) 0.118 Uiso 1 calc R .
C45 C 0.5943(6) -0.0184(5) 0.9652(4) 0.075(2) Uani 1 d . .
H45 H 0.6401(6) -0.0599(5) 0.9691(4) 0.098 Uiso 1 calc R .
C46 C 0.5998(4) 0.0417(4) 0.9155(3) 0.0467(12) Uani 1 d . .
N9 N 1.1484(4) 0.0487(4) 1.0443(3) 0.0600(14) Uani 1 d . .
H9 H 1.1260(4) 0.0171(4) 1.0042(3) 0.078 Uiso 1 calc R .
N10 N 1.0493(4) -0.0865(3) 1.0387(3) 0.0605(13) Uani 1 d . .
H10 H 1.1044(4) -0.1021(3) 1.0248(3) 0.079 Uiso 1 calc R .
N11 N 1.0168(5) -0.2306(5) 0.8343(4) 0.082(2) Uani 1 d . .
N12 N 0.7043(4) -0.2825(3) 0.6825(3) 0.0493(11) Uani 1 d . .
H12A H 0.7629(4) -0.3050(3) 0.6814(3) 0.064 Uiso 1 calc R .
N13 N 0.5287(4) -0.1912(3) 0.5658(3) 0.0428(10) Uani 1 d . .
H13A H 0.5376(4) -0.1775(3) 0.6160(3) 0.056 Uiso 1 calc R .
O5 O 1.1968(6) 0.0519(5) 1.1841(3) 0.114(3) Uani 1 d . .
O6 O 0.8666(4) -0.0787(3) 1.0043(3) 0.0650(12) Uani 1 d . .
O7 O 0.6385(3) -0.1837(3) 0.7373(2) 0.0533(10) Uani 1 d . .
O8 O 0.5379(3) -0.2906(3) 0.4829(2) 0.0572(10) Uani 1 d . .
C47 C 1.1325(4) 0.1457(4) 0.9429(3) 0.0477(13) Uani 1 d . .
C48 C 1.1682(5) 0.2123(4) 0.9181(4) 0.062(2) Uani 1 d . .
H48 H 1.1373(5) 0.2299(4) 0.8645(4) 0.081 Uiso 1 calc R .
C49 C 1.2501(5) 0.2532(5) 0.9729(5) 0.072(2) Uani 1 d . .
H49 H 1.2721(5) 0.2989(5) 0.9557(5) 0.094 Uiso 1 calc R .
C50 C 1.2982(5) 0.2294(5) 1.0493(5) 0.076(2) Uani 1 d . .
H50 H 1.3531(5) 0.2580(5) 1.0850(5) 0.099 Uiso 1 calc R .
C51 C 1.2658(5) 0.1614(5) 1.0751(4) 0.067(2) Uani 1 d . .
H51 H 1.2999(5) 0.1441(5) 1.1284(4) 0.087 Uiso 1 calc R .
C52 C 1.1841(5) 0.1191(4) 1.0233(4) 0.0533(15) Uani 1 d . .
C53 C 1.1441(5) 0.0236(5) 1.1175(4) 0.070(2) Uani 1 d . .
C54 C 1.0670(5) -0.0433(5) 1.1149(3) 0.064(2) Uani 1 d . .
H54 H 0.9968(5) -0.0212(5) 1.1130(3) 0.083 Uiso 1 calc R .
C55 C 1.1011(8) -0.0939(7) 1.1915(4) 0.098(3) Uani 1 d . .
H55A H 1.0495(8) -0.1343(7) 1.1857(4) 0.127 Uiso 1 calc R .
H55B H 1.1036(8) -0.0642(7) 1.2394(4) 0.127 Uiso 1 calc R .
H55C H 1.1716(8) -0.1148(7) 1.1975(4) 0.127 Uiso 1 calc R .
C56 C 0.9483(5) -0.1023(4) 0.9896(3) 0.0504(13) Uani 1 d . .
C57 C 0.9395(4) -0.1510(3) 0.9159(3) 0.0463(12) Uani 1 d . .
C58 C 1.0255(5) -0.1860(5) 0.8998(4) 0.065(2) Uani 1 d . .
H58 H 1.0943(5) -0.1783(5) 0.9367(4) 0.085 Uiso 1 calc R .
C59 C 0.8368(5) -0.1627(3) 0.8588(3) 0.0462(12) Uani 1 d . .
H59 H 0.7761(5) -0.1389(3) 0.8659(3) 0.060 Uiso 1 calc R .
C60 C 0.8269(4) -0.2095(3) 0.7924(3) 0.0464(12) Uani 1 d . .
C61 C 0.9184(5) -0.2417(5) 0.7821(4) 0.063(2) Uani 1 d . .
H61 H 0.9111(5) -0.2728(5) 0.7365(4) 0.082 Uiso 1 calc R .
C62 C 0.7148(5) -0.2238(4) 0.7340(3) 0.0472(13) Uani 1 d . .
C63 C 0.6012(5) -0.3122(3) 0.6273(3) 0.0517(13) Uani 1 d . .
H63 H 0.6184(5) -0.3613(3) 0.6071(3) 0.067 Uiso 1 calc R .
C64 C 0.5182(6) -0.3287(5) 0.6727(4) 0.070(2) Uani 1 d . .
H64A H 0.5512(6) -0.3596(5) 0.7203(4) 0.091 Uiso 1 calc R .
H64B H 0.4573(6) -0.3552(5) 0.6365(4) 0.091 Uiso 1 calc R .
H64C H 0.4941(6) -0.2817(5) 0.6898(4) 0.091 Uiso 1 calc R .
C65 C 0.5539(4) -0.2639(3) 0.5519(3) 0.0414(11) Uani 1 d . .
C66 C 0.4886(4) -0.1365(3) 0.5028(3) 0.0368(10) Uani 1 d . .
C67 C 0.4001(4) -0.1515(4) 0.4349(3) 0.0471(12) Uani 1 d . .
H67 H 0.3659(4) -0.1985(4) 0.4297(3) 0.061 Uiso 1 calc R .
C68 C 0.3628(5) -0.0973(4) 0.3754(4) 0.058(2) Uani 1 d . .
H68 H 0.3023(5) -0.1074(4) 0.3304(4) 0.076 Uiso 1 calc R .
C69 C 0.4135(5) -0.0282(4) 0.3812(4) 0.068(2) Uani 1 d . .
H69 H 0.3899(5) 0.0072(4) 0.3390(4) 0.088 Uiso 1 calc R .
C70 C 0.4995(5) -0.0116(4) 0.4496(3) 0.061(2) Uani 1 d . .
H70 H 0.5312(5) 0.0363(4) 0.4547(3) 0.080 Uiso 1 calc R .
C71 C 0.5399(4) -0.0653(3) 0.5116(3) 0.0411(11) Uani 1 d . .
OW1 O 0.8544(5) -0.4051(4) 0.6801(3) 0.087(2) Uani 1 d . .
OW2 O 1.1582(4) 0.2328(5) 0.6964(4) 0.107(2) Uani 1 d . .
OW3 O 1.2593(5) -0.1538(5) 1.0600(4) 0.112(2) Uani 1 d . .
OW7 O 1.4260(13) -0.1757(12) 0.8059(10) 0.240(7) Uiso 1 d . .
OW4 O 0.8116(11) -0.0327(10) 1.1479(8) 0.208(5) Uiso 1 d . .
OW5 O 1.1081(18) 0.3921(17) 0.7020(13) 0.321(10) Uiso 1 d . .
OW6 O 1.3419(16) -0.2042(15) 0.9432(11) 0.291(9) Uiso 1 d . .
OW8 O 1.4058(19) -0.0534(20) 1.1834(14) 0.353(11) Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N3 Ni N4 90.1(2) . . ?
N3 Ni N2 89.8(2) . . ?
N4 Ni N2 179.4(2) . . ?
N3 Ni N1 179.7(2) . . ?
N4 Ni N1 90.2(2) . . ?
N2 Ni N1 89.9(2) . . ?
C4 N1 C1 104.7(4) . . ?
C4 N1 Ni 127.8(3) . . ?
C1 N1 Ni 127.5(3) . . ?
C9 N2 C6 104.6(4) . . ?
C9 N2 Ni 127.5(3) . . ?
C6 N2 Ni 128.0(3) . . ?
C11 N3 C14 104.8(3) . . ?
C11 N3 Ni 127.7(3) . . ?
C14 N3 Ni 127.5(3) . . ?
C19 N4 C16 104.5(4) . . ?
C19 N4 Ni 128.3(3) . . ?
C16 N4 Ni 127.2(3) . . ?
N1 C1 C20 124.9(4) . . ?
N1 C1 C2 110.3(4) . . ?
C20 C1 C2 124.4(5) . . ?
C3 C2 C1 106.7(5) . . ?
C2 C3 C4 107.5(5) . . ?
N1 C4 C5 125.5(4) . . ?
N1 C4 C3 110.7(5) . . ?
C5 C4 C3 123.4(5) . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 C47 119.3(4) . . ?
C4 C5 C47 119.3(4) . . ?
N2 C6 C5 125.0(5) . . ?
N2 C6 C7 110.2(4) . . ?
C5 C6 C7 124.3(5) . . ?
C8 C7 C6 107.7(5) . . ?
C7 C8 C9 106.5(5) . . ?
N2 C9 C10 125.2(4) . . ?
N2 C9 C8 111.0(4) . . ?
C10 C9 C8 123.4(4) . . ?
C11 C10 C9 121.4(4) . . ?
C11 C10 C46 117.7(4) . . ?
C9 C10 C46 120.8(5) . . ?
N3 C11 C10 125.2(4) . . ?
N3 C11 C12 110.5(4) . . ?
C10 C11 C12 124.1(4) . . ?
C13 C12 C11 106.3(4) . . ?
C12 C13 C14 107.6(4) . . ?
N3 C14 C15 124.5(4) . . ?
N3 C14 C13 110.6(4) . . ?
C15 C14 C13 124.2(4) . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 C71 120.5(4) . . ?
C14 C15 C71 117.5(4) . . ?
C15 C16 N4 126.1(4) . . ?
C15 C16 C17 123.4(4) . . ?
N4 C16 C17 110.3(4) . . ?
C18 C17 C16 107.0(5) . . ?
C17 C18 C19 106.3(5) . . ?
N4 C19 C20 124.5(4) . . ?
N4 C19 C18 111.8(4) . . ?
C20 C19 C18 123.5(4) . . ?
C1 C20 C19 122.1(4) . . ?
C1 C20 C21 118.9(4) . . ?
C19 C20 C21 118.2(4) . . ?
C27 N5 C26 128.5(5) . . ?
C30 N6 C28 119.9(6) . . ?
C37 N7 C38 122.0(5) . . ?
C40 N8 C41 126.7(5) . . ?
C26 C21 C22 120.3(5) . . ?
C26 C21 C20 120.8(5) . . ?
C22 C21 C20 118.9(5) . . ?
C21 C22 C23 120.1(6) . . ?
C24 C23 C22 118.7(7) . . ?
C23 C24 C25 121.4(6) . . ?
C24 C25 C26 119.6(6) . . ?
C21 C26 C25 119.9(6) . . ?
C21 C26 N5 118.5(5) . . ?
C25 C26 N5 121.6(6) . . ?
O1 C27 N5 123.5(7) . . ?
O1 C27 C28 120.5(7) . . ?
N5 C27 C28 115.9(6) . . ?
N6 C28 C29 109.4(6) . . ?
N6 C28 C27 113.5(5) . . ?
C29 C28 C27 108.6(7) . . ?
O2 C30 N6 120.8(6) . . ?
O2 C30 C31 120.7(6) . . ?
N6 C30 C31 118.5(5) . . ?
C36 C31 C32 118.8(5) . . ?
C36 C31 C30 123.9(5) . . ?
C32 C31 C30 117.3(5) . . ?
C33 C32 C31 120.9(5) . . ?
C32 C33 C34 119.9(5) . . ?
C35 C34 C33 117.7(5) . . ?
C35 C34 C37 118.5(5) . . ?
C33 C34 C37 123.8(5) . . ?
C36 C35 C34 121.5(5) . . ?
C35 C36 C31 121.2(5) . . ?
O3 C37 N7 121.4(5) . . ?
O3 C37 C34 119.9(4) . . ?
N7 C37 C34 118.8(5) . . ?
N7 C38 C39 111.4(5) . . ?
N7 C38 C40 110.2(5) . . ?
C39 C38 C40 113.5(5) . . ?
O4 C40 N8 124.1(6) . . ?
O4 C40 C38 121.5(6) . . ?
N8 C40 C38 114.3(5) . . ?
N8 C41 C46 119.0(4) . . ?
N8 C41 C42 122.5(6) . . ?
C46 C41 C42 118.4(6) . . ?
C43 C42 C41 121.1(7) . . ?
C42 C43 C44 121.4(5) . . ?
C43 C44 C45 118.5(7) . . ?
C46 C45 C44 120.1(7) . . ?
C45 C46 C41 120.5(5) . . ?
C45 C46 C10 119.2(5) . . ?
C41 C46 C10 120.2(5) . . ?
C53 N9 C52 129.6(5) . . ?
C56 N10 C54 121.2(6) . . ?
C61 N11 C58 117.7(6) . . ?
C62 N12 C63 125.8(5) . . ?
C65 N13 C66 124.1(4) . . ?
C48 C47 C52 118.5(5) . . ?
C48 C47 C5 122.3(5) . . ?
C52 C47 C5 119.1(6) . . ?
C47 C48 C49 119.9(7) . . ?
C50 C49 C48 122.1(8) . . ?
C49 C50 C51 119.1(6) . . ?
C52 C51 C50 121.0(7) . . ?
C51 C52 C47 119.3(7) . . ?
C51 C52 N9 124.3(6) . . ?
C47 C52 N9 116.5(5) . . ?
O5 C53 N9 123.6(8) . . ?
O5 C53 C54 120.5(7) . . ?
N9 C53 C54 115.9(5) . . ?
N10 C54 C55 112.3(7) . . ?
N10 C54 C53 110.5(5) . . ?
C55 C54 C53 114.0(6) . . ?
O6 C56 N10 122.4(5) . . ?
O6 C56 C57 120.8(5) . . ?
N10 C56 C57 116.8(5) . . ?
C58 C57 C59 116.9(5) . . ?
C58 C57 C56 124.4(5) . . ?
C59 C57 C56 118.7(5) . . ?
N11 C58 C57 124.1(6) . . ?
C60 C59 C57 119.3(5) . . ?
C61 C60 C59 119.0(5) . . ?
C61 C60 C62 122.7(5) . . ?
C59 C60 C62 118.3(5) . . ?
N11 C61 C60 122.9(6) . . ?
O7 C62 N12 123.5(5) . . ?
O7 C62 C60 119.8(5) . . ?
N12 C62 C60 116.6(5) . . ?
N12 C63 C65 113.4(5) . . ?
N12 C63 C64 112.6(5) . . ?
C65 C63 C64 111.8(5) . . ?
O8 C65 N13 123.4(5) . . ?
O8 C65 C63 120.4(5) . . ?
N13 C65 C63 116.2(4) . . ?
C67 C66 C71 120.2(5) . . ?
C67 C66 N13 121.5(5) . . ?
C71 C66 N13 118.3(4) . . ?
C68 C67 C66 120.1(6) . . ?
C67 C68 C69 120.7(5) . . ?
C68 C69 C70 119.8(6) . . ?
C69 C70 C71 121.1(6) . . ?
C70 C71 C66 118.0(5) . . ?
C70 C71 C15 121.5(5) . . ?
C66 C71 C15 120.5(5) . . ?
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
Ni N3 1.912(3) . ?
Ni N4 1.915(4) . ?
Ni N2 1.920(4) . ?
Ni N1 1.927(3) . ?
N1 C4 1.360(7) . ?
N1 C1 1.372(6) . ?
N2 C9 1.367(6) . ?
N2 C6 1.384(7) . ?
N3 C11 1.375(6) . ?
N3 C14 1.383(6) . ?
N4 C19 1.372(6) . ?
N4 C16 1.382(6) . ?
C1 C20 1.388(7) . ?
C1 C2 1.441(7) . ?
C2 C3 1.318(9) . ?
C3 C4 1.433(7) . ?
C4 C5 1.417(7) . ?
C5 C6 1.387(7) . ?
C5 C47 1.494(7) . ?
C6 C7 1.425(7) . ?
C7 C8 1.335(9) . ?
C8 C9 1.435(7) . ?
C9 C10 1.385(7) . ?
C10 C11 1.377(7) . ?
C10 C46 1.484(7) . ?
C11 C12 1.449(6) . ?
C12 C13 1.345(8) . ?
C13 C14 1.426(7) . ?
C14 C15 1.400(7) . ?
C15 C16 1.356(7) . ?
C15 C71 1.485(6) . ?
C16 C17 1.452(7) . ?
C17 C18 1.350(8) . ?
C18 C19 1.436(7) . ?
C19 C20 1.393(7) . ?
C20 C21 1.513(7) . ?
N5 C27 1.328(8) . ?
N5 C26 1.411(8) . ?
N6 C30 1.336(8) . ?
N6 C28 1.465(7) . ?
N7 C37 1.347(6) . ?
N7 C38 1.458(7) . ?
N8 C40 1.333(7) . ?
N8 C41 1.384(8) . ?
O1 C27 1.202(8) . ?
O2 C30 1.243(8) . ?
O3 C37 1.234(7) . ?
O4 C40 1.197(7) . ?
C21 C26 1.377(8) . ?
C21 C22 1.387(9) . ?
C22 C23 1.407(8) . ?
C23 C24 1.378(10) . ?
C24 C25 1.378(11) . ?
C25 C26 1.397(8) . ?
C27 C28 1.530(11) . ?
C28 C29 1.513(12) . ?
C30 C31 1.492(8) . ?
C31 C36 1.370(8) . ?
C31 C32 1.391(8) . ?
C32 C33 1.383(8) . ?
C33 C34 1.410(8) . ?
C34 C35 1.392(7) . ?
C34 C37 1.471(7) . ?
C35 C36 1.361(8) . ?
C38 C39 1.499(8) . ?
C38 C40 1.562(9) . ?
C41 C46 1.406(9) . ?
C41 C42 1.407(7) . ?
C42 C43 1.351(11) . ?
C43 C44 1.384(12) . ?
C44 C45 1.429(8) . ?
C45 C46 1.370(9) . ?
N9 C53 1.336(9) . ?
N9 C52 1.405(9) . ?
N10 C56 1.348(8) . ?
N10 C54 1.459(8) . ?
N11 C61 1.326(8) . ?
N11 C58 1.338(9) . ?
N12 C62 1.333(8) . ?
N12 C63 1.474(7) . ?
N13 C65 1.358(7) . ?
N13 C66 1.415(7) . ?
O5 C53 1.235(8) . ?
O6 C56 1.230(7) . ?
O7 C62 1.228(7) . ?
O8 C65 1.221(6) . ?
C47 C48 1.372(10) . ?
C47 C52 1.406(9) . ?
C48 C49 1.381(9) . ?
C49 C50 1.325(12) . ?
C50 C51 1.383(13) . ?
C51 C52 1.371(9) . ?
C53 C54 1.535(11) . ?
C54 C55 1.527(10) . ?
C56 C57 1.494(8) . ?
C57 C58 1.370(9) . ?
C57 C59 1.401(7) . ?
C59 C60 1.371(8) . ?
C60 C61 1.370(9) . ?
C60 C62 1.509(8) . ?
C63 C65 1.504(8) . ?
C63 C64 1.528(9) . ?
C66 C67 1.381(7) . ?
C66 C71 1.404(7) . ?
C67 C68 1.367(9) . ?
C68 C69 1.371(10) . ?
C69 C70 1.374(8) . ?
C70 C71 1.393(8) . ?
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
C6 N2 N4 C19 29.9(6) . . . . ?
C9 N2 N4 C16 32.7(6) . . . . ?
C11 N3 N1 C4 -32.5(6) . . . . ?
C14 N3 N1 C1 -32.4(6) . . . . ?
