#------------------------------------------------------------------------------
#$Date: 2021-06-15 04:02:23 +0300 (Tue, 15 Jun 2021) $
#$Revision: 266448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/34/1563423.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_1563423
loop_
_publ_author_name
'Sasano, Yoshifumi'
'Maeda, Hiromitsu'
'Tanaka, Hiroki'
'Haketa, Yohei'
'Kobayashi, Yoichi'
'Ishibashi, Yukihide'
'Asahi, Tsuyoshi'
'Morimoto, Tatsuki'
'Yasuda, Nobuhiro'
'Sato, Ryuma'
'Shigeta, Yasuteru'
_publ_section_title
;
 Ion-pairing π-electronic systems: ordered arrangement and
 noncovalent interactions of negatively charged porphyrins
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02260A
_journal_year                    2021
_chemical_formula_moiety         'C68 H41 F15 N8 Ni O'
_chemical_formula_sum            'C68 H41 F15 N8 Ni O'
_chemical_formula_weight         1329.80
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-30 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.787(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4930(4)
_cell_length_b                   28.6109(13)
_cell_length_c                   22.8426(9)
_cell_measurement_reflns_used    29443
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.952
_cell_measurement_theta_min      1.260
_cell_volume                     5511.7(4)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 29
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.78192
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_unetI/netI     0.1506
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29443
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        27.952
_diffrn_reflns_theta_max         27.952
_diffrn_reflns_theta_min         1.260
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.493
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         9787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.0956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1076P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5721
_reflns_number_total             9787
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02260a2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1563423
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_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_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 0.8902(7) 0.5939(2) 0.3626(3) 0.0278(15) Uani 1 1 d . . . . .
C2 C 0.8257(7) 0.6402(2) 0.3611(2) 0.0261(15) Uani 1 1 d . . . . .
C3 C 0.8392(8) 0.6688(2) 0.4118(3) 0.0352(17) Uani 1 1 d . . . . .
H1 H 0.8733 0.6593 0.4511 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7943(8) 0.7124(2) 0.3938(2) 0.0356(17) Uani 1 1 d . . . . .
H2 H 0.7937 0.7394 0.4180 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7482(7) 0.7102(2) 0.3321(2) 0.0255(15) Uani 1 1 d . . . . .
C6 C 0.6905(7) 0.7469(2) 0.2964(2) 0.0261(15) Uani 1 1 d . . . . .
C7 C 0.6199(7) 0.74139(19) 0.2395(2) 0.0218(14) Uani 1 1 d . . . . .
C8 C 0.5215(8) 0.7755(2) 0.2069(2) 0.0301(16) Uani 1 1 d . . . . .
H3 H 0.5142 0.8076 0.2166 0.036 Uiso 1 1 calc R U . . .
C9 C 0.4414(7) 0.75391(19) 0.1603(2) 0.0233(14) Uani 1 1 d . . . . .
H4 H 0.3649 0.7675 0.1316 0.028 Uiso 1 1 calc R U . . .
C10 C 0.4944(7) 0.70631(19) 0.1623(2) 0.0223(14) Uani 1 1 d . . . . .
C11 C 0.4427(7) 0.6726(2) 0.1199(2) 0.0242(14) Uani 1 1 d . . . . .
C12 C 0.5270(8) 0.6306(2) 0.1156(2) 0.0274(15) Uani 1 1 d . . . . .
C13 C 0.5052(8) 0.5997(2) 0.0662(2) 0.0271(15) Uani 1 1 d . . . . .
H5 H 0.4219 0.6008 0.0346 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6246(7) 0.5692(2) 0.0730(2) 0.0288(16) Uani 1 1 d . . . . .
H6 H 0.6452 0.5454 0.0459 0.035 Uiso 1 1 calc R U . . .
C15 C 0.7160(8) 0.5787(2) 0.1284(2) 0.0256(15) Uani 1 1 d . . . . .
C16 C 0.8428(7) 0.5531(2) 0.1535(2) 0.0241(14) Uani 1 1 d . . . . .
C17 C 0.9042(7) 0.5562(2) 0.2134(2) 0.0272(15) Uani 1 1 d . . . . .
C18 C 1.0099(8) 0.5245(2) 0.2433(3) 0.0358(17) Uani 1 1 d . . . . .
H7 H 1.0686 0.5008 0.2263 0.043 Uiso 1 1 calc R U . . .
C19 C 1.0119(8) 0.5343(2) 0.3025(2) 0.0316(16) Uani 1 1 d . . . . .
H8 H 1.0701 0.5180 0.3342 0.038 Uiso 1 1 calc R U . . .
C20 C 0.9145(7) 0.5720(2) 0.3070(2) 0.0254(15) Uani 1 1 d . . . . .
C21 C 0.6847(7) 0.7951(2) 0.3224(2) 0.0250(15) Uani 1 1 d . . . . .
C22 C 0.7818(8) 0.8307(2) 0.3075(2) 0.0302(16) Uani 1 1 d . . . . .
C23 C 0.7681(8) 0.8760(2) 0.3268(2) 0.0284(16) Uani 1 1 d . . . . .
C24 C 0.6524(8) 0.8871(2) 0.3623(2) 0.0318(16) Uani 1 1 d . . . . .
C25 C 0.5558(8) 0.8525(2) 0.3788(3) 0.0302(16) Uani 1 1 d . . . . .
C26 C 0.5716(8) 0.8074(2) 0.3587(2) 0.0319(16) Uani 1 1 d . . . . .
C27 C 0.2998(7) 0.6812(2) 0.0774(2) 0.0254(15) Uani 1 1 d . . . . .
C28 C 0.3071(8) 0.6980(2) 0.0200(2) 0.0282(15) Uani 1 1 d . . . . .
C29 C 0.1754(8) 0.7017(2) -0.0205(2) 0.0299(16) Uani 1 1 d . . . . .
C30 C 0.0316(8) 0.6888(2) -0.0052(3) 0.0304(16) Uani 1 1 d . . . . .
C31 C 0.0159(8) 0.6736(2) 0.0512(2) 0.0256(15) Uani 1 1 d . . . . .
C32 C 0.1509(8) 0.6712(2) 0.0914(2) 0.0277(15) Uani 1 1 d . . . . .
C33 C 0.9112(7) 0.5164(2) 0.1178(2) 0.0239(14) Uani 1 1 d . . . . .
C34 C 1.0497(8) 0.5253(2) 0.0928(2) 0.0269(15) Uani 1 1 d . . . . .
C35 C 1.1211(7) 0.4914(2) 0.0605(2) 0.0281(15) Uani 1 1 d . . . . .
C36 C 1.0515(8) 0.4484(2) 0.0524(2) 0.0292(16) Uani 1 1 d . . . . .
C37 C 0.9135(8) 0.4384(2) 0.0759(3) 0.0328(16) Uani 1 1 d . . . . .
C38 C 0.8473(8) 0.4725(2) 0.1085(2) 0.0310(16) Uani 1 1 d . . . . .
C39 C 0.5489(8) 0.5537(2) 0.3922(2) 0.0322(16) Uani 1 1 d . . . . .
C40 C 0.4972(8) 0.5919(2) 0.4238(3) 0.0371(17) Uani 1 1 d . . . . .
C41 C 0.5499(10) 0.5956(3) 0.4860(3) 0.052(2) Uani 1 1 d . . . . .
C42 C 0.5003(10) 0.6350(2) 0.5154(3) 0.052(2) Uani 1 1 d . . . . .
H9 H 0.5350 0.6392 0.5562 0.062 Uiso 1 1 calc R U . . .
C43 C 0.4019(10) 0.6676(3) 0.4861(3) 0.054(2) Uani 1 1 d . . . . .
H10 H 0.3673 0.6933 0.5076 0.065 Uiso 1 1 calc R U . . .
C44 C 0.3520(9) 0.6646(3) 0.4272(3) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.2842 0.6878 0.4083 0.060 Uiso 1 1 calc R U . . .
C45 C 0.4023(9) 0.6266(2) 0.3949(3) 0.0406(19) Uani 1 1 d . . . . .
C46 C 0.5001(8) 0.5497(2) 0.3312(2) 0.0319(16) Uani 1 1 d . . . . .
C47 C 0.4061(8) 0.5849(2) 0.3015(3) 0.0350(17) Uani 1 1 d . . . . .
C48 C 0.3626(8) 0.5818(2) 0.2405(2) 0.0343(17) Uani 1 1 d . . . . .
H12 H 0.2981 0.6051 0.2201 0.041 Uiso 1 1 calc R U . . .
C49 C 0.4154(8) 0.5441(2) 0.2107(3) 0.0323(16) Uani 1 1 d . . . . .
H13 H 0.3868 0.5421 0.1693 0.039 Uiso 1 1 calc R U . . .
C50 C 0.5082(8) 0.5089(2) 0.2385(3) 0.0324(16) Uani 1 1 d . . . . .
H14 H 0.5403 0.4832 0.2165 0.039 Uiso 1 1 calc R U . . .
C51 C 0.5539(7) 0.5118(2) 0.2989(2) 0.0276(15) Uani 1 1 d . . . . .
C52 C 0.6423(8) 0.5181(2) 0.4216(3) 0.0339(16) Uani 1 1 d . . . . .
C53 C 0.6956(8) 0.4803(2) 0.3896(3) 0.0324(16) Uani 1 1 d . . . . .
C54 C 0.7821(8) 0.4449(2) 0.4195(3) 0.0365(17) Uani 1 1 d . . . . .
H15 H 0.8107 0.4178 0.3990 0.044 Uiso 1 1 calc R U . . .
C55 C 0.8270(8) 0.4492(2) 0.4800(3) 0.0423(19) Uani 1 1 d . . . . .
H16 H 0.8890 0.4252 0.5000 0.051 Uiso 1 1 calc R U . . .
C56 C 0.7842(9) 0.4872(3) 0.5116(3) 0.049(2) Uani 1 1 d . . . . .
H17 H 0.8185 0.4895 0.5526 0.059 Uiso 1 1 calc R U . . .
C57 C 0.6902(9) 0.5222(3) 0.4830(3) 0.049(2) Uani 1 1 d . . . . .
C58A C 0.6512(14) 0.5599(4) 0.5802(5) 0.038(4) Uiso 0.633(19) 1 d . . P A 2
H58A H 0.5573 0.5747 0.5943 0.046 Uiso 0.633(19) 1 calc R U P A 2
H58B H 0.6609 0.5274 0.5951 0.046 Uiso 0.633(19) 1 calc R U P A 2
C59A C 0.7987(15) 0.5873(4) 0.5989(6) 0.048(4) Uiso 0.633(19) 1 d . . P A 2
H59A H 0.7952 0.6174 0.5775 0.057 Uiso 0.633(19) 1 calc R U P A 2
H59B H 0.8928 0.5697 0.5895 0.057 Uiso 0.633(19) 1 calc R U P A 2
C60A C 0.8111(17) 0.5964(5) 0.6666(5) 0.048(4) Uiso 0.633(19) 1 d . . P A 2
H60A H 0.7221 0.6160 0.6753 0.072 Uiso 0.633(19) 1 calc R U P A 2
H60B H 0.9112 0.6124 0.6796 0.072 Uiso 0.633(19) 1 calc R U P A 2
H60C H 0.8079 0.5666 0.6875 0.072 Uiso 0.633(19) 1 calc R U P A 2
C58B C 0.768(3) 0.5778(7) 0.5661(10) 0.045(7) Uiso 0.367(19) 1 d . . P A 3
H58C H 0.8699 0.5613 0.5655 0.054 Uiso 0.367(19) 1 calc R U P A 3
H58D H 0.7858 0.6120 0.5646 0.054 Uiso 0.367(19) 1 calc R U P A 3
C59B C 0.688(2) 0.5644(6) 0.6193(8) 0.030(6) Uiso 0.367(19) 1 d . . P A 3
H59C H 0.5791 0.5770 0.6141 0.036 Uiso 0.367(19) 1 calc R U P A 3
H59D H 0.6804 0.5299 0.6204 0.036 Uiso 0.367(19) 1 calc R U P A 3
C60B C 0.766(2) 0.5803(7) 0.6764(7) 0.025(5) Uiso 0.367(19) 1 d . . P A 3
H60D H 0.8721 0.5664 0.6837 0.038 Uiso 0.367(19) 1 calc R U P A 3
H60E H 0.7030 0.5707 0.7076 0.038 Uiso 0.367(19) 1 calc R U P A 3
H60F H 0.7753 0.6144 0.6763 0.038 Uiso 0.367(19) 1 calc R U P A 3
C61A C 0.2063(12) 0.6500(4) 0.3072(4) 0.026(3) Uiso 0.633(18) 1 d . . P B 4
H61A H 0.1449 0.6319 0.2753 0.031 Uiso 0.633(18) 1 calc R U P B 4
H61B H 0.1359 0.6571 0.3376 0.031 Uiso 0.633(18) 1 calc R U P B 4
C62A C 0.2632(13) 0.6941(4) 0.2831(4) 0.032(3) Uiso 0.633(18) 1 d . . P B 4
H62A H 0.3448 0.7084 0.3122 0.038 Uiso 0.633(18) 1 calc R U P B 4
H62B H 0.3120 0.6875 0.2467 0.038 Uiso 0.633(18) 1 calc R U P B 4
C63A C 0.1300(16) 0.7263(4) 0.2700(6) 0.027(4) Uiso 0.633(18) 1 d . . P B 4
H63A H 0.0405 0.7097 0.2482 0.041 Uiso 0.633(18) 1 calc R U P B 4
H63B H 0.1620 0.7523 0.2461 0.041 Uiso 0.633(18) 1 calc R U P B 4
H63C H 0.0982 0.7385 0.3069 0.041 Uiso 0.633(18) 1 calc R U P B 4
C61B C 0.332(3) 0.6701(7) 0.3011(9) 0.046(7) Uiso 0.367(18) 1 d . . P B 5
H61C H 0.3844 0.6955 0.3256 0.055 Uiso 0.367(18) 1 calc R U P B 5
H61D H 0.3774 0.6689 0.2631 0.055 Uiso 0.367(18) 1 calc R U P B 5
C62B C 0.154(3) 0.6762(8) 0.2919(8) 0.043(6) Uiso 0.367(18) 1 d . . P B 5
H62C H 0.1131 0.6768 0.3307 0.052 Uiso 0.367(18) 1 calc R U P B 5
H62D H 0.1057 0.6492 0.2694 0.052 Uiso 0.367(18) 1 calc R U P B 5
C63B C 0.103(3) 0.7252(8) 0.2556(12) 0.036(7) Uiso 0.367(18) 1 d . . P B 5
H63D H 0.1521 0.7520 0.2776 0.054 Uiso 0.367(18) 1 calc R U P B 5
H63E H -0.0125 0.7286 0.2514 0.054 Uiso 0.367(18) 1 calc R U P B 5
H63F H 0.1395 0.7241 0.2165 0.054 Uiso 0.367(18) 1 calc R U P B 5
C64 C 0.7368(8) 0.4446(2) 0.2939(3) 0.0330(16) Uani 1 1 d . . . . .
H26 H 0.8417 0.4377 0.3159 0.040 Uiso 1 1 calc R U . . .
H27 H 0.7556 0.4592 0.2560 0.040 Uiso 1 1 calc R U . . .
C65 C 0.6515(8) 0.3994(2) 0.2807(3) 0.0352(17) Uani 1 1 d . . . . .
H28 H 0.5462 0.4055 0.2585 0.042 Uiso 1 1 calc R U . . .
H29 H 0.6352 0.3835 0.3180 0.042 Uiso 1 1 calc R U . . .
C66 C 0.7491(9) 0.3680(2) 0.2443(3) 0.0462(19) Uani 1 1 d . . . . .
H48 H 0.7609 0.3833 0.2066 0.069 Uiso 1 1 calc R U . . .
H49 H 0.6947 0.3380 0.2368 0.069 Uiso 1 1 calc R U . . .
H50 H 0.8540 0.3627 0.2660 0.069 Uiso 1 1 calc R U . . .
C67 C -0.1670(11) 0.7699(3) 0.1139(4) 0.083(3) Uani 1 1 d . . . . .
H39 H -0.2358 0.7675 0.0765 0.125 Uiso 1 1 calc R U . . .
H40 H -0.2217 0.7876 0.1422 0.125 Uiso 1 1 calc R U . . .
H41 H -0.1416 0.7386 0.1295 0.125 Uiso 1 1 calc R U . . .
C68 C -0.0216(12) 0.7940(3) 0.1044(4) 0.061(2) Uani 1 1 d . . . . .
N1 N 0.7693(6) 0.66477(16) 0.31164(18) 0.0240(12) Uani 1 1 d . . . . .
N2 N 0.6051(6) 0.69847(16) 0.20982(19) 0.0247(12) Uani 1 1 d . . . . .
N3 N 0.6543(6) 0.61730(16) 0.15528(18) 0.0226(12) Uani 1 1 d . . . . .
N4 N 0.8451(6) 0.58727(16) 0.25267(19) 0.0243(12) Uani 1 1 d . . . . .
N5 N 0.6400(9) 0.5611(2) 0.5131(2) 0.071(2) Uani 1 1 d . . . . .
N6 N 0.3502(8) 0.6210(2) 0.3346(2) 0.0565(19) Uani 1 1 d . . . . .
N7 N 0.6544(6) 0.47921(17) 0.3284(2) 0.0294(13) Uani 1 1 d . . . . .
N8 N 0.0892(10) 0.8116(3) 0.0965(4) 0.097(3) Uani 1 1 d . . . . .
O1 O 0.9385(5) 0.57314(15) 0.41051(17) 0.0401(12) Uani 1 1 d . . . . .
F1 F 0.8955(4) 0.82125(12) 0.27232(14) 0.0368(9) Uani 1 1 d . . . . .
F2 F 0.8655(5) 0.90953(12) 0.31126(15) 0.0405(10) Uani 1 1 d . . . . .
F3 F 0.6325(4) 0.93119(12) 0.37899(14) 0.0384(10) Uani 1 1 d . . . . .
F4 F 0.4421(4) 0.86306(12) 0.41284(15) 0.0401(10) Uani 1 1 d . . . . .
F5 F 0.4702(4) 0.77477(12) 0.37441(15) 0.0404(10) Uani 1 1 d . . . . .
F6 F 0.4496(4) 0.71045(12) 0.00391(13) 0.0365(9) Uani 1 1 d . . . . .
F7 F 0.1862(4) 0.71696(12) -0.07558(13) 0.0408(10) Uani 1 1 d . . . . .
F8 F -0.0986(4) 0.68919(12) -0.04529(14) 0.0385(10) Uani 1 1 d . . . . .
F9 F -0.1260(4) 0.66138(12) 0.06647(14) 0.0376(9) Uani 1 1 d . . . . .
F10 F 0.1327(4) 0.65609(12) 0.14647(13) 0.0342(9) Uani 1 1 d . . . . .
F11 F 1.1201(4) 0.56693(12) 0.09920(13) 0.0320(9) Uani 1 1 d . . . . .
F12 F 1.2541(4) 0.50189(11) 0.03714(14) 0.0349(9) Uani 1 1 d . . . . .
F13 F 1.1178(4) 0.41582(11) 0.02058(14) 0.0340(9) Uani 1 1 d . . . . .
F14 F 0.8477(4) 0.39584(12) 0.06753(16) 0.0427(10) Uani 1 1 d . . . . .
F15 F 0.7125(4) 0.46073(12) 0.13092(15) 0.0396(9) Uani 1 1 d . . . . .
Ni1 Ni 0.71815(9) 0.64179(3) 0.23242(3) 0.0244(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0041 0.0020 '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'
F F 0.0215 0.0127 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0078 0.0041 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3232 1.3233 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0135 0.0075 '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
O1 C1 C2 122.5(5) . . ?
O1 C1 C20 119.2(6) . . ?
C2 C1 C20 118.1(5) . . ?
N1 C2 C3 111.5(5) . . ?
N1 C2 C1 126.3(5) . . ?
C3 C2 C1 121.4(5) . . ?
C4 C3 C2 106.9(5) . . ?
C4 C3 H1 126.5 . . ?
C2 C3 H1 126.5 . . ?
C3 C4 C5 107.2(6) . . ?
C3 C4 H2 126.4 . . ?
C5 C4 H2 126.4 . . ?
C6 C5 N1 123.9(5) . . ?
C6 C5 C4 126.1(6) . . ?
N1 C5 C4 110.0(5) . . ?
C7 C6 C5 123.7(5) . . ?
C7 C6 C21 116.6(5) . . ?
C5 C6 C21 119.2(5) . . ?
C6 C7 N2 124.2(5) . . ?
C6 C7 C8 125.1(5) . . ?
N2 C7 C8 109.4(5) . . ?
C9 C8 C7 108.0(5) . . ?
C9 C8 H3 126.0 . . ?
C7 C8 H3 126.0 . . ?
C8 C9 C10 106.4(5) . . ?
C8 C9 H4 126.8 . . ?
C10 C9 H4 126.8 . . ?
N2 C10 C11 124.4(5) . . ?
N2 C10 C9 111.5(5) . . ?
C11 C10 C9 124.1(5) . . ?
C10 C11 C12 121.1(5) . . ?
C10 C11 C27 120.2(5) . . ?
C12 C11 C27 118.7(5) . . ?
N3 C12 C11 123.7(5) . . ?
N3 C12 C13 111.5(5) . . ?
C11 C12 C13 124.3(6) . . ?
C14 C13 C12 106.7(6) . . ?
C14 C13 H5 126.6 . . ?
C12 C13 H5 126.6 . . ?
C13 C14 C15 107.7(5) . . ?
C13 C14 H6 126.1 . . ?
C15 C14 H6 126.1 . . ?
C16 C15 N3 123.8(5) . . ?
C16 C15 C14 125.9(5) . . ?
N3 C15 C14 110.3(5) . . ?
C15 C16 C17 123.7(5) . . ?
C15 C16 C33 119.0(5) . . ?
C17 C16 C33 117.0(5) . . ?
N4 C17 C18 111.0(5) . . ?
N4 C17 C16 123.0(5) . . ?
C18 C17 C16 125.1(6) . . ?
C19 C18 C17 106.2(6) . . ?
C19 C18 H7 126.9 . . ?
C17 C18 H7 126.9 . . ?
C20 C19 C18 107.3(5) . . ?
C20 C19 H8 126.3 . . ?
C18 C19 H8 126.3 . . ?
C19 C20 N4 112.3(5) . . ?
C19 C20 C1 123.7(5) . . ?
N4 C20 C1 124.0(5) . . ?
C22 C21 C26 115.9(6) . . ?
C22 C21 C6 122.1(5) . . ?
C26 C21 C6 121.8(6) . . ?
F1 C22 C23 118.1(6) . . ?
F1 C22 C21 119.1(5) . . ?
C23 C22 C21 122.8(6) . . ?
F2 C23 C22 120.6(6) . . ?
F2 C23 C24 119.6(6) . . ?
C22 C23 C24 119.8(6) . . ?
F3 C24 C25 120.4(6) . . ?
F3 C24 C23 120.5(6) . . ?
C25 C24 C23 119.1(6) . . ?
F4 C25 C24 119.5(6) . . ?
F4 C25 C26 120.4(6) . . ?
C24 C25 C26 120.0(6) . . ?
F5 C26 C25 117.9(6) . . ?
F5 C26 C21 119.6(5) . . ?
C25 C26 C21 122.5(6) . . ?
C32 C27 C28 115.7(5) . . ?
C32 C27 C11 121.1(5) . . ?
C28 C27 C11 123.1(6) . . ?
F6 C28 C29 118.8(5) . . ?
F6 C28 C27 118.9(5) . . ?
C29 C28 C27 122.3(6) . . ?
F7 C29 C30 119.3(5) . . ?
F7 C29 C28 121.1(6) . . ?
C30 C29 C28 119.5(5) . . ?
F8 C30 C29 120.8(5) . . ?
F8 C30 C31 118.3(6) . . ?
C29 C30 C31 120.9(6) . . ?
F9 C31 C30 120.9(5) . . ?
F9 C31 C32 121.0(5) . . ?
C30 C31 C32 118.1(6) . . ?
F10 C32 C27 119.5(5) . . ?
F10 C32 C31 117.1(6) . . ?
C27 C32 C31 123.3(5) . . ?
C38 C33 C34 116.2(5) . . ?
C38 C33 C16 123.7(6) . . ?
C34 C33 C16 120.0(5) . . ?
F11 C34 C33 120.5(5) . . ?
F11 C34 C35 117.5(6) . . ?
C33 C34 C35 122.0(6) . . ?
F12 C35 C36 121.3(5) . . ?
F12 C35 C34 119.5(6) . . ?
C36 C35 C34 119.2(6) . . ?
F13 C36 C35 119.6(6) . . ?
F13 C36 C37 119.7(6) . . ?
C35 C36 C37 120.6(6) . . ?
F14 C37 C36 119.5(6) . . ?
F14 C37 C38 121.8(6) . . ?
C36 C37 C38 118.7(6) . . ?
F15 C38 C33 120.5(5) . . ?
F15 C38 C37 116.3(6) . . ?
C33 C38 C37 123.2(6) . . ?
C40 C39 C46 119.8(6) . . ?
C40 C39 C52 120.5(5) . . ?
C46 C39 C52 119.6(6) . . ?
C45 C40 C39 120.5(6) . . ?
C45 C40 C41 120.5(6) . . ?
C39 C40 C41 118.9(6) . . ?
N5 C41 C42 123.6(6) . . ?
N5 C41 C40 119.3(6) . . ?
C42 C41 C40 117.1(7) . . ?
C43 C42 C41 120.8(7) . . ?
C43 C42 H9 119.6 . . ?
C41 C42 H9 119.6 . . ?
C44 C43 C42 122.6(7) . . ?
C44 C43 H10 118.7 . . ?
C42 C43 H10 118.7 . . ?
C43 C44 C45 119.2(7) . . ?
C43 C44 H11 120.4 . . ?
C45 C44 H11 120.4 . . ?
C40 C45 N6 118.6(6) . . ?
C40 C45 C44 119.7(6) . . ?
N6 C45 C44 121.5(6) . . ?
C39 C46 C47 120.1(6) . . ?
C39 C46 C51 120.1(6) . . ?
C47 C46 C51 119.7(5) . . ?
N6 C47 C48 121.4(6) . . ?
N6 C47 C46 118.5(5) . . ?
C48 C47 C46 120.0(6) . . ?
C49 C48 C47 118.6(6) . . ?
C49 C48 H12 120.7 . . ?
C47 C48 H12 120.7 . . ?
C48 C49 C50 122.9(6) . . ?
C48 C49 H13 118.6 . . ?
C50 C49 H13 118.6 . . ?
C49 C50 C51 119.3(6) . . ?
C49 C50 H14 120.4 . . ?
C51 C50 H14 120.4 . . ?
N7 C51 C50 121.8(6) . . ?
N7 C51 C46 118.7(5) . . ?
C50 C51 C46 119.5(6) . . ?
C53 C52 C39 120.2(5) . . ?
C53 C52 C57 120.4(6) . . ?
C39 C52 C57 119.3(6) . . ?
C54 C53 N7 122.1(6) . . ?
C54 C53 C52 119.3(5) . . ?
N7 C53 C52 118.6(5) . . ?
C53 C54 C55 119.4(6) . . ?
C53 C54 H15 120.3 . . ?
C55 C54 H15 120.3 . . ?
C56 C55 C54 122.1(6) . . ?
C56 C55 H16 118.9 . . ?
C54 C55 H16 118.9 . . ?
C55 C56 C57 119.6(6) . . ?
C55 C56 H17 120.2 . . ?
C57 C56 H17 120.2 . . ?
C56 C57 N5 122.1(6) . . ?
C56 C57 C52 119.0(6) . . ?
N5 C57 C52 119.0(6) . . ?
C59A C58A N5 103.1(9) . . ?
C59A C58A H58A 111.1 . . ?
N5 C58A H58A 111.1 . . ?
C59A C58A H58B 111.1 . . ?
N5 C58A H58B 111.1 . . ?
H58A C58A H58B 109.1 . . ?
C58A C59A C60A 109.1(12) . . ?
C58A C59A H59A 109.9 . . ?
C60A C59A H59A 109.9 . . ?
C58A C59A H59B 109.9 . . ?
C60A C59A H59B 109.9 . . ?
H59A C59A H59B 108.3 . . ?
C59A C60A H60A 109.5 . . ?
C59A C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C59A C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C59B C58B N5 101.9(15) . . ?
C59B C58B H58C 111.4 . . ?
N5 C58B H58C 111.4 . . ?
C59B C58B H58D 111.4 . . ?
N5 C58B H58D 111.4 . . ?
H58C C58B H58D 109.2 . . ?
C60B C59B C58B 116.4(19) . . ?
C60B C59B H59C 108.2 . . ?
C58B C59B H59C 108.2 . . ?
C60B C59B H59D 108.2 . . ?
C58B C59B H59D 108.2 . . ?
H59C C59B H59D 107.3 . . ?
C59B C60B H60D 109.5 . . ?
C59B C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C59B C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C62A C61A N6 109.3(9) . . ?
C62A C61A H61A 109.8 . . ?
N6 C61A H61A 109.8 . . ?
C62A C61A H61B 109.8 . . ?
N6 C61A H61B 109.8 . . ?
H61A C61A H61B 108.3 . . ?
C63A C62A C61A 109.5(10) . . ?
C63A C62A H62A 109.8 . . ?
C61A C62A H62A 109.8 . . ?
C63A C62A H62B 109.8 . . ?
C61A C62A H62B 109.8 . . ?
H62A C62A H62B 108.2 . . ?
C62A C63A H63A 109.5 . . ?
C62A C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C62A C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C62B C61B N6 101.8(15) . . ?
C62B C61B H61C 111.4 . . ?
N6 C61B H61C 111.4 . . ?
C62B C61B H61D 111.4 . . ?
N6 C61B H61D 111.4 . . ?
H61C C61B H61D 109.3 . . ?
C61B C62B C63B 111.4(19) . . ?
C61B C62B H62C 109.3 . . ?
C63B C62B H62C 109.3 . . ?
C61B C62B H62D 109.3 . . ?
C63B C62B H62D 109.3 . . ?
H62C C62B H62D 108.0 . . ?
C62B C63B H63D 109.5 . . ?
C62B C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C62B C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
N7 C64 C65 115.7(5) . . ?
N7 C64 H26 108.3 . . ?
C65 C64 H26 108.3 . . ?
N7 C64 H27 108.3 . . ?
C65 C64 H27 108.3 . . ?
H26 C64 H27 107.4 . . ?
C64 C65 C66 109.6(5) . . ?
C64 C65 H28 109.7 . . ?
C66 C65 H28 109.7 . . ?
C64 C65 H29 109.7 . . ?
C66 C65 H29 109.7 . . ?
H28 C65 H29 108.2 . . ?
C65 C66 H48 109.5 . . ?
C65 C66 H49 109.5 . . ?
H48 C66 H49 109.5 . . ?
C65 C66 H50 109.5 . . ?
H48 C66 H50 109.5 . . ?
H49 C66 H50 109.5 . . ?
C68 C67 H39 109.5 . . ?
C68 C67 H40 109.5 . . ?
H39 C67 H40 109.5 . . ?
C68 C67 H41 109.5 . . ?
H39 C67 H41 109.5 . . ?
H40 C67 H41 109.5 . . ?
N8 C68 C67 178.7(12) . . ?
C2 N1 C5 104.3(4) . . ?
C2 N1 Ni1 128.2(4) . . ?
C5 N1 Ni1 127.4(4) . . ?
C10 N2 C7 104.7(4) . . ?
C10 N2 Ni1 128.7(4) . . ?
C7 N2 Ni1 126.6(4) . . ?
C12 N3 C15 103.6(4) . . ?
C12 N3 Ni1 128.2(4) . . ?
C15 N3 Ni1 127.9(4) . . ?
C20 N4 C17 103.2(5) . . ?
C20 N4 Ni1 129.9(4) . . ?
C17 N4 Ni1 126.6(4) . . ?
C41 N5 C57 122.8(5) . . ?
C41 N5 C58A 116.2(7) . . ?
C57 N5 C58A 119.3(6) . . ?
C41 N5 C58B 115.0(9) . . ?
C57 N5 C58B 113.0(9) . . ?
C47 N6 C45 121.9(6) . . ?
C47 N6 C61A 118.7(6) . . ?
C45 N6 C61A 118.5(6) . . ?
C47 N6 C61B 114.2(8) . . ?
C45 N6 C61B 111.7(9) . . ?
C51 N7 C53 122.5(5) . . ?
C51 N7 C64 119.5(5) . . ?
C53 N7 C64 117.7(5) . . ?
N3 Ni1 N4 90.8(2) . . ?
N3 Ni1 N2 89.1(2) . . ?
N4 Ni1 N2 175.6(2) . . ?
N3 Ni1 N1 176.1(2) . . ?
N4 Ni1 N1 89.6(2) . . ?
N2 Ni1 N1 90.8(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
C1 O1 1.269(7) . ?
C1 C2 1.434(8) . ?
C1 C20 1.452(8) . ?
C2 N1 1.367(7) . ?
C2 C3 1.413(8) . ?
C3 C4 1.353(8) . ?
C3 H1 0.9500 . ?
C4 C5 1.419(7) . ?
C4 H2 0.9500 . ?
C5 C6 1.384(8) . ?
C5 N1 1.400(7) . ?
C6 C7 1.374(7) . ?
C6 C21 1.504(8) . ?
C7 N2 1.401(7) . ?
C7 C8 1.433(8) . ?
C8 C9 1.345(8) . ?
C8 H3 0.9500 . ?
C9 C10 1.433(7) . ?
C9 H4 0.9500 . ?
C10 N2 1.368(7) . ?
C10 C11 1.401(7) . ?
C11 C12 1.407(8) . ?
C11 C27 1.484(8) . ?
C12 N3 1.380(7) . ?
C12 C13 1.428(8) . ?
C13 C14 1.333(8) . ?
C13 H5 0.9500 . ?
C14 C15 1.430(8) . ?
C14 H6 0.9500 . ?
C15 C16 1.371(8) . ?
C15 N3 1.396(7) . ?
C16 C17 1.409(8) . ?
C16 C33 1.489(8) . ?
C17 N4 1.397(7) . ?
C17 C18 1.398(8) . ?
C18 C19 1.379(8) . ?
C18 H7 0.9500 . ?
C19 C20 1.370(8) . ?
C19 H8 0.9500 . ?
C20 N4 1.381(7) . ?
C21 C22 1.380(8) . ?
C21 C26 1.386(8) . ?
C22 F1 1.355(7) . ?
C22 C23 1.377(8) . ?
C23 F2 1.341(7) . ?
C23 C24 1.383(9) . ?
C24 F3 1.333(7) . ?
C24 C25 1.367(9) . ?
C25 F4 1.344(7) . ?
C25 C26 1.383(8) . ?
C26 F5 1.347(7) . ?
C27 C32 1.371(8) . ?
C27 C28 1.403(8) . ?
C28 F6 1.354(7) . ?
C28 C29 1.368(8) . ?
C29 F7 1.346(6) . ?
C29 C30 1.360(9) . ?
C30 F8 1.350(7) . ?
C30 C31 1.381(8) . ?
C31 F9 1.340(7) . ?
C31 C32 1.383(8) . ?
C32 F10 1.356(6) . ?
C33 C38 1.374(8) . ?
C33 C34 1.390(8) . ?
C34 F11 1.334(6) . ?
C34 C35 1.399(8) . ?
C35 F12 1.339(7) . ?
C35 C36 1.367(8) . ?
C36 F13 1.346(7) . ?
C36 C37 1.377(9) . ?
C37 F14 1.343(7) . ?
C37 C38 1.387(8) . ?
C38 F15 1.351(7) . ?
C39 C40 1.406(9) . ?
C39 C46 1.410(8) . ?
C39 C52 1.413(8) . ?
C40 C45 1.395(9) . ?
C40 C41 1.443(8) . ?
C41 N5 1.354(9) . ?
C41 C42 1.403(9) . ?
C42 C43 1.373(9) . ?
C42 H9 0.9500 . ?
C43 C44 1.363(9) . ?
C43 H10 0.9500 . ?
C44 C45 1.408(9) . ?
C44 H11 0.9500 . ?
C45 N6 1.405(8) . ?
C46 C47 1.410(8) . ?
C46 C51 1.418(8) . ?
C47 N6 1.394(8) . ?
C47 C48 1.402(8) . ?
C48 C49 1.378(8) . ?
C48 H12 0.9500 . ?
C49 C50 1.384(8) . ?
C49 H13 0.9500 . ?
C50 C51 1.392(8) . ?
C50 H14 0.9500 . ?
C51 N7 1.383(7) . ?
C52 C53 1.409(9) . ?
C52 C57 1.417(8) . ?
C53 C54 1.385(8) . ?
C53 N7 1.401(7) . ?
C54 C55 1.394(8) . ?
C54 H15 0.9500 . ?
C55 C56 1.376(9) . ?
C55 H16 0.9500 . ?
C56 C57 1.395(9) . ?
C56 H17 0.9500 . ?
C57 N5 1.400(9) . ?
C58A C59A 1.50(2) . ?
C58A N5 1.523(13) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C59A C60A 1.560(18) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C58B C59B 1.51(3) . ?
C58B N5 1.60(2) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B C60B 1.46(2) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61A C62A 1.479(18) . ?
C61A N6 1.548(12) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C62A C63A 1.463(18) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C61B C62B 1.51(4) . ?
C61B N6 1.60(2) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C63B 1.66(3) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64 N7 1.491(7) . ?
C64 C65 1.495(8) . ?
C64 H26 0.9900 . ?
C64 H27 0.9900 . ?
C65 C66 1.533(9) . ?
C65 H28 0.9900 . ?
C65 H29 0.9900 . ?
C66 H48 0.9800 . ?
C66 H49 0.9800 . ?
C66 H50 0.9800 . ?
C67 C68 1.452(12) . ?
C67 H39 0.9800 . ?
C67 H40 0.9800 . ?
C67 H41 0.9800 . ?
C68 N8 1.101(10) . ?
N1 Ni1 1.926(4) . ?
N2 Ni1 1.923(5) . ?
N3 Ni1 1.914(4) . ?
N4 Ni1 1.921(5) . ?
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 N1 -179.1(6) . . . . ?
C20 C1 C2 N1 6.8(9) . . . . ?
O1 C1 C2 C3 12.1(10) . . . . ?
C20 C1 C2 C3 -162.0(6) . . . . ?
N1 C2 C3 C4 -1.5(7) . . . . ?
C1 C2 C3 C4 168.8(6) . . . . ?
C2 C3 C4 C5 1.9(7) . . . . ?
C3 C4 C5 C6 178.3(6) . . . . ?
C3 C4 C5 N1 -1.7(7) . . . . ?
N1 C5 C6 C7 12.7(10) . . . . ?
C4 C5 C6 C7 -167.3(6) . . . . ?
N1 C5 C6 C21 -175.3(5) . . . . ?
C4 C5 C6 C21 4.7(9) . . . . ?
C5 C6 C7 N2 -3.4(10) . . . . ?
C21 C6 C7 N2 -175.6(5) . . . . ?
C5 C6 C7 C8 161.9(6) . . . . ?
C21 C6 C7 C8 -10.3(9) . . . . ?
C6 C7 C8 C9 -164.0(6) . . . . ?
N2 C7 C8 C9 3.2(7) . . . . ?
C7 C8 C9 C10 -2.1(6) . . . . ?
C8 C9 C10 N2 0.3(7) . . . . ?
C8 C9 C10 C11 -177.8(6) . . . . ?
N2 C10 C11 C12 -14.6(9) . . . . ?
C9 C10 C11 C12 163.2(6) . . . . ?
N2 C10 C11 C27 167.3(5) . . . . ?
C9 C10 C11 C27 -14.8(9) . . . . ?
C10 C11 C12 N3 6.8(9) . . . . ?
C27 C11 C12 N3 -175.1(5) . . . . ?
C10 C11 C12 C13 -164.8(6) . . . . ?
C27 C11 C12 C13 13.3(9) . . . . ?
N3 C12 C13 C14 -4.1(7) . . . . ?
C11 C12 C13 C14 168.4(6) . . . . ?
C12 C13 C14 C15 3.7(7) . . . . ?
C13 C14 C15 C16 175.4(6) . . . . ?
C13 C14 C15 N3 -2.3(7) . . . . ?
N3 C15 C16 C17 13.9(10) . . . . ?
C14 C15 C16 C17 -163.5(6) . . . . ?
N3 C15 C16 C33 -172.4(5) . . . . ?
C14 C15 C16 C33 10.2(9) . . . . ?
C15 C16 C17 N4 -2.5(10) . . . . ?
C33 C16 C17 N4 -176.4(5) . . . . ?
C15 C16 C17 C18 166.0(6) . . . . ?
C33 C16 C17 C18 -7.9(9) . . . . ?
N4 C17 C18 C19 2.7(7) . . . . ?
C16 C17 C18 C19 -167.0(6) . . . . ?
C17 C18 C19 C20 -2.1(7) . . . . ?
C18 C19 C20 N4 0.9(8) . . . . ?
C18 C19 C20 C1 -177.7(6) . . . . ?
O1 C1 C20 C19 -12.5(10) . . . . ?
C2 C1 C20 C19 161.7(6) . . . . ?
O1 C1 C20 N4 169.0(5) . . . . ?
C2 C1 C20 N4 -16.8(9) . . . . ?
C7 C6 C21 C22 -76.3(8) . . . . ?
C5 C6 C21 C22 111.1(7) . . . . ?
C7 C6 C21 C26 97.9(7) . . . . ?
C5 C6 C21 C26 -74.7(8) . . . . ?
C26 C21 C22 F1 179.7(5) . . . . ?
C6 C21 C22 F1 -5.8(9) . . . . ?
C26 C21 C22 C23 -0.5(9) . . . . ?
C6 C21 C22 C23 173.9(5) . . . . ?
F1 C22 C23 F2 -0.4(8) . . . . ?
C21 C22 C23 F2 179.9(5) . . . . ?
F1 C22 C23 C24 179.4(5) . . . . ?
C21 C22 C23 C24 -0.4(9) . . . . ?
F2 C23 C24 F3 3.0(8) . . . . ?
C22 C23 C24 F3 -176.8(5) . . . . ?
F2 C23 C24 C25 -178.7(5) . . . . ?
C22 C23 C24 C25 1.5(9) . . . . ?
F3 C24 C25 F4 -1.1(9) . . . . ?
C23 C24 C25 F4 -179.4(5) . . . . ?
F3 C24 C25 C26 176.6(5) . . . . ?
C23 C24 C25 C26 -1.7(9) . . . . ?
F4 C25 C26 F5 -0.1(9) . . . . ?
C24 C25 C26 F5 -177.7(5) . . . . ?
F4 C25 C26 C21 178.5(5) . . . . ?
C24 C25 C26 C21 0.8(10) . . . . ?
C22 C21 C26 F5 178.8(5) . . . . ?
C6 C21 C26 F5 4.3(9) . . . . ?
C22 C21 C26 C25 0.3(9) . . . . ?
C6 C21 C26 C25 -174.2(6) . . . . ?
C10 C11 C27 C32 -85.8(7) . . . . ?
C12 C11 C27 C32 96.1(7) . . . . ?
C10 C11 C27 C28 97.1(7) . . . . ?
C12 C11 C27 C28 -81.0(8) . . . . ?
C32 C27 C28 F6 177.4(5) . . . . ?
C11 C27 C28 F6 -5.4(9) . . . . ?
C32 C27 C28 C29 -3.5(9) . . . . ?
C11 C27 C28 C29 173.8(6) . . . . ?
F6 C28 C29 F7 0.6(9) . . . . ?
C27 C28 C29 F7 -178.6(5) . . . . ?
F6 C28 C29 C30 179.3(5) . . . . ?
C27 C28 C29 C30 0.1(9) . . . . ?
F7 C29 C30 F8 3.1(9) . . . . ?
C28 C29 C30 F8 -175.7(5) . . . . ?
F7 C29 C30 C31 -179.0(5) . . . . ?
C28 C29 C30 C31 2.3(9) . . . . ?
F8 C30 C31 F9 -2.6(9) . . . . ?
C29 C30 C31 F9 179.4(5) . . . . ?
F8 C30 C31 C32 176.9(5) . . . . ?
C29 C30 C31 C32 -1.1(9) . . . . ?
C28 C27 C32 F10 -178.1(5) . . . . ?
C11 C27 C32 F10 4.6(8) . . . . ?
C28 C27 C32 C31 4.8(9) . . . . ?
C11 C27 C32 C31 -172.5(5) . . . . ?
F9 C31 C32 F10 -0.3(8) . . . . ?
C30 C31 C32 F10 -179.9(5) . . . . ?
F9 C31 C32 C27 176.9(5) . . . . ?
C30 C31 C32 C27 -2.6(9) . . . . ?
C15 C16 C33 C38 -80.3(7) . . . . ?
C17 C16 C33 C38 93.9(7) . . . . ?
C15 C16 C33 C34 101.3(7) . . . . ?
C17 C16 C33 C34 -84.5(7) . . . . ?
C38 C33 C34 F11 179.8(5) . . . . ?
C16 C33 C34 F11 -1.7(8) . . . . ?
C38 C33 C34 C35 -0.6(8) . . . . ?
C16 C33 C34 C35 177.8(5) . . . . ?
F11 C34 C35 F12 -0.7(8) . . . . ?
C33 C34 C35 F12 179.7(5) . . . . ?
F11 C34 C35 C36 -179.3(5) . . . . ?
C33 C34 C35 C36 1.1(9) . . . . ?
F12 C35 C36 F13 0.3(8) . . . . ?
C34 C35 C36 F13 178.9(5) . . . . ?
F12 C35 C36 C37 -179.0(5) . . . . ?
C34 C35 C36 C37 -0.4(9) . . . . ?
F13 C36 C37 F14 1.0(9) . . . . ?
C35 C36 C37 F14 -179.7(5) . . . . ?
F13 C36 C37 C38 -180.0(5) . . . . ?
C35 C36 C37 C38 -0.7(9) . . . . ?
C34 C33 C38 F15 -179.7(5) . . . . ?
C16 C33 C38 F15 1.8(9) . . . . ?
C34 C33 C38 C37 -0.5(9) . . . . ?
C16 C33 C38 C37 -179.0(6) . . . . ?
F14 C37 C38 F15 -0.6(9) . . . . ?
C36 C37 C38 F15 -179.6(5) . . . . ?
F14 C37 C38 C33 -179.8(5) . . . . ?
C36 C37 C38 C33 1.2(9) . . . . ?
C46 C39 C40 C45 -2.2(10) . . . . ?
C52 C39 C40 C45 -178.7(6) . . . . ?
C46 C39 C40 C41 -179.3(6) . . . . ?
C52 C39 C40 C41 4.2(10) . . . . ?
C45 C40 C41 N5 179.1(7) . . . . ?
C39 C40 C41 N5 -3.8(11) . . . . ?
C45 C40 C41 C42 0.7(11) . . . . ?
C39 C40 C41 C42 177.8(7) . . . . ?
N5 C41 C42 C43 -176.5(8) . . . . ?
C40 C41 C42 C43 1.8(12) . . . . ?
C41 C42 C43 C44 -2.3(13) . . . . ?
C42 C43 C44 C45 0.1(12) . . . . ?
C39 C40 C45 N6 4.6(11) . . . . ?
C41 C40 C45 N6 -178.4(7) . . . . ?
C39 C40 C45 C44 -179.8(7) . . . . ?
C41 C40 C45 C44 -2.8(11) . . . . ?
C43 C44 C45 C40 2.4(12) . . . . ?
C43 C44 C45 N6 177.8(7) . . . . ?
C40 C39 C46 C47 3.1(10) . . . . ?
C52 C39 C46 C47 179.6(6) . . . . ?
C40 C39 C46 C51 178.9(6) . . . . ?
C52 C39 C46 C51 -4.6(10) . . . . ?
C39 C46 C47 N6 -6.3(10) . . . . ?
C51 C46 C47 N6 177.8(6) . . . . ?
C39 C46 C47 C48 177.6(6) . . . . ?
C51 C46 C47 C48 1.7(10) . . . . ?
N6 C47 C48 C49 -176.8(6) . . . . ?
C46 C47 C48 C49 -0.9(10) . . . . ?
C47 C48 C49 C50 0.7(10) . . . . ?
C48 C49 C50 C51 -1.4(10) . . . . ?
C49 C50 C51 N7 -176.0(6) . . . . ?
C49 C50 C51 C46 2.2(9) . . . . ?
C39 C46 C51 N7 0.0(9) . . . . ?
C47 C46 C51 N7 175.9(6) . . . . ?
C39 C46 C51 C50 -178.3(6) . . . . ?
C47 C46 C51 C50 -2.4(9) . . . . ?
C40 C39 C52 C53 -179.1(6) . . . . ?
C46 C39 C52 C53 4.5(10) . . . . ?
C40 C39 C52 C57 -3.2(10) . . . . ?
C46 C39 C52 C57 -179.7(6) . . . . ?
C39 C52 C53 C54 -177.7(6) . . . . ?
C57 C52 C53 C54 6.5(10) . . . . ?
C39 C52 C53 N7 0.2(10) . . . . ?
C57 C52 C53 N7 -175.7(6) . . . . ?
N7 C53 C54 C55 176.5(6) . . . . ?
C52 C53 C54 C55 -5.7(10) . . . . ?
C53 C54 C55 C56 1.9(11) . . . . ?
C54 C55 C56 C57 1.4(12) . . . . ?
C55 C56 C57 N5 178.5(8) . . . . ?
C55 C56 C57 C52 -0.7(12) . . . . ?
C53 C52 C57 C56 -3.2(11) . . . . ?
C39 C52 C57 C56 -179.1(7) . . . . ?
C53 C52 C57 N5 177.6(7) . . . . ?
C39 C52 C57 N5 1.7(11) . . . . ?
N5 C58A C59A C60A 170.5(9) . . . . ?
N5 C58B C59B C60B -172.7(13) . . . . ?
N6 C61A C62A C63A -166.6(9) . . . . ?
N6 C61B C62B C63B -178.6(15) . . . . ?
N7 C64 C65 C66 179.0(5) . . . . ?
C3 C2 N1 C5 0.5(7) . . . . ?
C1 C2 N1 C5 -169.3(6) . . . . ?
C3 C2 N1 Ni1 -176.2(4) . . . . ?
C1 C2 N1 Ni1 14.0(9) . . . . ?
C6 C5 N1 C2 -179.3(6) . . . . ?
C4 C5 N1 C2 0.7(7) . . . . ?
C6 C5 N1 Ni1 -2.6(8) . . . . ?
C4 C5 N1 Ni1 177.4(4) . . . . ?
C11 C10 N2 C7 179.7(5) . . . . ?
C9 C10 N2 C7 1.6(6) . . . . ?
C11 C10 N2 Ni1 -0.3(8) . . . . ?
C9 C10 N2 Ni1 -178.3(4) . . . . ?
C6 C7 N2 C10 164.4(6) . . . . ?
C8 C7 N2 C10 -2.9(6) . . . . ?
C6 C7 N2 Ni1 -15.6(8) . . . . ?
C8 C7 N2 Ni1 177.1(4) . . . . ?
C11 C12 N3 C15 -170.0(5) . . . . ?
C13 C12 N3 C15 2.6(6) . . . . ?
C11 C12 N3 Ni1 15.8(8) . . . . ?
C13 C12 N3 Ni1 -171.7(4) . . . . ?
C16 C15 N3 C12 -178.0(6) . . . . ?
C14 C15 N3 C12 -0.2(6) . . . . ?
C16 C15 N3 Ni1 -3.7(9) . . . . ?
C14 C15 N3 Ni1 174.0(4) . . . . ?
C19 C20 N4 C17 0.7(7) . . . . ?
C1 C20 N4 C17 179.3(6) . . . . ?
C19 C20 N4 Ni1 -172.6(4) . . . . ?
C1 C20 N4 Ni1 6.0(9) . . . . ?
C18 C17 N4 C20 -2.0(7) . . . . ?
C16 C17 N4 C20 167.9(6) . . . . ?
C18 C17 N4 Ni1 171.6(4) . . . . ?
C16 C17 N4 Ni1 -18.5(8) . . . . ?
C42 C41 N5 C57 -179.2(8) . . . . ?
C40 C41 N5 C57 2.5(13) . . . . ?
C42 C41 N5 C58A 15.4(13) . . . . ?
C40 C41 N5 C58A -162.9(8) . . . . ?
C42 C41 N5 C58B -34.6(14) . . . . ?
C40 C41 N5 C58B 147.1(11) . . . . ?
C56 C57 N5 C41 179.4(8) . . . . ?
C52 C57 N5 C41 -1.4(13) . . . . ?
C56 C57 N5 C58A -15.7(13) . . . . ?
C52 C57 N5 C58A 163.5(8) . . . . ?
C56 C57 N5 C58B 34.1(13) . . . . ?
C52 C57 N5 C58B -146.7(10) . . . . ?
C59A C58A N5 C41 -93.7(10) . . . . ?
C59A C58A N5 C57 100.4(10) . . . . ?
C59B C58B N5 C41 102.1(13) . . . . ?
C59B C58B N5 C57 -109.8(13) . . . . ?
C48 C47 N6 C45 -175.0(7) . . . . ?
C46 C47 N6 C45 8.9(11) . . . . ?
C48 C47 N6 C61A 15.9(11) . . . . ?
C46 C47 N6 C61A -160.1(7) . . . . ?
C48 C47 N6 C61B -35.9(13) . . . . ?
C46 C47 N6 C61B 148.0(10) . . . . ?
C40 C45 N6 C47 -8.1(11) . . . . ?
C44 C45 N6 C47 176.4(7) . . . . ?
C40 C45 N6 C61A 161.0(7) . . . . ?
C44 C45 N6 C61A -14.5(11) . . . . ?
C40 C45 N6 C61B -148.1(10) . . . . ?
C44 C45 N6 C61B 36.4(13) . . . . ?
C62A C61A N6 C47 -98.5(9) . . . . ?
C62A C61A N6 C45 92.1(9) . . . . ?
C62B C61B N6 C47 111.3(13) . . . . ?
C62B C61B N6 C45 -105.4(13) . . . . ?
C50 C51 N7 C53 -176.9(6) . . . . ?
C46 C51 N7 C53 4.8(9) . . . . ?
C50 C51 N7 C64 10.0(9) . . . . ?
C46 C51 N7 C64 -168.3(6) . . . . ?
C54 C53 N7 C51 172.9(6) . . . . ?
C52 C53 N7 C51 -4.9(9) . . . . ?
C54 C53 N7 C64 -13.9(9) . . . . ?
C52 C53 N7 C64 168.3(6) . . . . ?
C65 C64 N7 C51 -91.1(7) . . . . ?
C65 C64 N7 C53 95.5(7) . . . . ?
