#------------------------------------------------------------------------------
#$Date: 2017-03-02 17:12:34 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/72/7017244.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_7017244
loop_
_publ_author_name
'Glasson, Christopher R. K.'
'Meehan, George V.'
'Motti, Cherie A.'
'Clegg, Jack K.'
'Turner, Peter'
'Jensen, Paul'
'Lindoy, Leonard F.'
_publ_section_title
;
 Nickel(ii) and iron(ii) triple helicates assembled from expanded
 quaterpyridines incorporating flexible linkages.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12153
_journal_page_last               12159
_journal_paper_doi               10.1039/c1dt10820d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'(C90 H72 N12 Ni2 O6), (C4 H8 O), 4(P F6), 3.2(H2 O)'
_chemical_formula_sum            'C94 H86.4 F24 N12 Ni2 O10.2 P4'
_chemical_formula_weight         2244.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 105.778(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.0800(16)
_cell_length_b                   15.0530(11)
_cell_length_c                   32.656(3)
_cell_measurement_reflns_used    8912
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.582
_cell_measurement_theta_min      2.343
_cell_volume                     10918.0(15)
_computing_cell_refinement       'SAINT (Bruker-Nonius, 2003)'
_computing_data_collection       'APEX (Bruker-Nonius, 2003)'
_computing_data_reduction
'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       ω+φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            111989
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4568
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         9594
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0735
_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)+(0.1529P)²+26.7618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2345
_reflns_number_gt                8211
_reflns_number_total             9594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10820d.txt
_cod_data_source_block           lj189sad
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:
data name '_intl_tables_symmetry_number' replaced with
'_symmetry_Int_Tables_number' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C94 H86.4 F24 N12 Ni2 O10.20 P4'
_cod_database_code               7017244
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
C1 C -0.0725(2) 0.2138(3) 0.44028(14) 0.0636(12) Uani 1 1 d . . .
H1A H -0.0782 0.1712 0.4168 0.095 Uiso 1 1 calc R . .
H1B H -0.0405 0.2558 0.4392 0.095 Uiso 1 1 calc R . .
H1C H -0.1101 0.2463 0.4377 0.095 Uiso 1 1 calc R . .
C2 C -0.05526(17) 0.1647(3) 0.48199(12) 0.0461(9) Uani 1 1 d . . .
C3 C -0.07535(17) 0.0801(3) 0.48709(13) 0.0499(9) Uani 1 1 d . . .
H3 H -0.1017 0.0507 0.4636 0.060 Uiso 1 1 calc R . .
C4 C -0.05741(17) 0.0380(3) 0.52614(14) 0.0485(9) Uani 1 1 d . . .
H4 H -0.0715 -0.0202 0.5295 0.058 Uiso 1 1 calc R . .
C5 C -0.01845(15) 0.0814(2) 0.56076(11) 0.0381(7) Uani 1 1 d . . .
C6 C -0.01632(17) 0.2037(3) 0.51820(12) 0.0414(8) Uani 1 1 d . . .
H6 H -0.0018 0.2619 0.5155 0.050 Uiso 1 1 calc R . .
C7 C 0.00363(16) 0.0431(2) 0.60378(12) 0.0399(8) Uani 1 1 d . . .
C8 C -0.0111(2) -0.0433(3) 0.61408(14) 0.0515(10) Uani 1 1 d . . .
H8 H -0.0359 -0.0806 0.5930 0.062 Uiso 1 1 calc R . .
C9 C 0.0109(2) -0.0723(3) 0.65480(16) 0.0586(11) Uani 1 1 d . . .
H9 H 0.0003 -0.1299 0.6623 0.070 Uiso 1 1 calc R . .
C10 C 0.0487(2) -0.0195(3) 0.68577(13) 0.0488(9) Uani 1 1 d . . .
C11 C 0.06151(17) 0.0650(2) 0.67316(12) 0.0416(8) Uani 1 1 d . . .
H11 H 0.0868 0.1027 0.6938 0.050 Uiso 1 1 calc R . .
C12 C 0.0752(3) -0.0551(3) 0.72961(14) 0.0610(12) Uani 1 1 d . . .
H12A H 0.0457 -0.0943 0.7377 0.073 Uiso 1 1 calc R . .
H12B H 0.1116 -0.0906 0.7303 0.073 Uiso 1 1 calc R . .
C13 C 0.1165(2) -0.0044(3) 0.80094(13) 0.0552(11) Uani 1 1 d . . .
C14 C 0.13445(19) 0.0674(3) 0.82821(13) 0.0573(11) Uani 1 1 d . . .
C15 C 0.1595(2) 0.0542(5) 0.87192(15) 0.0782(17) Uani 1 1 d . . .
H15 H 0.1708 0.1027 0.8910 0.094 Uiso 1 1 calc R . .
C16 C 0.1671(3) -0.0372(5) 0.88656(18) 0.095(2) Uani 1 1 d . . .
H16 H 0.1847 -0.0489 0.9159 0.114 Uiso 1 1 calc R . .
C17 C 0.1501(3) -0.1054(5) 0.85969(19) 0.095(2) Uani 1 1 d . . .
H17 H 0.1558 -0.1645 0.8702 0.113 Uiso 1 1 calc R . .
C18 C 0.1243(3) -0.0906(4) 0.81705(17) 0.0798(17) Uani 1 1 d . . .
H18 H 0.1116 -0.1396 0.7984 0.096 Uiso 1 1 calc R . .
C19 C 0.1536(2) 0.2252(3) 0.83203(15) 0.0607(12) Uani 1 1 d . . .
H19A H 0.1639 0.2680 0.8121 0.073 Uiso 1 1 calc R . .
H19B H 0.1916 0.2065 0.8526 0.073 Uiso 1 1 calc R . .
C20 C 0.11426(19) 0.2719(3) 0.85607(12) 0.0490(9) Uani 1 1 d . . .
C21 C 0.1313(2) 0.3532(3) 0.87610(14) 0.0578(11) Uani 1 1 d . . .
H21 H 0.1689 0.3788 0.8760 0.069 Uiso 1 1 calc R . .
C22 C 0.09391(19) 0.3965(3) 0.89600(13) 0.0525(10) Uani 1 1 d . . .
H22 H 0.1053 0.4520 0.9096 0.063 Uiso 1 1 calc R . .
C23 C 0.03895(17) 0.3572(2) 0.89586(11) 0.0424(8) Uani 1 1 d . . .
C24 C 0.06009(18) 0.2364(3) 0.85782(11) 0.0420(8) Uani 1 1 d . . .
H24 H 0.0481 0.1807 0.8445 0.050 Uiso 1 1 calc R . .
C25 C -0.00603(17) 0.3996(2) 0.91457(12) 0.0430(8) Uani 1 1 d . . .
C26 C 0.0006(2) 0.4861(3) 0.93107(15) 0.0598(11) Uani 1 1 d . . .
H26 H 0.0355 0.5202 0.9318 0.072 Uiso 1 1 calc R . .
C27 C -0.0455(3) 0.5207(3) 0.94640(16) 0.0655(12) Uani 1 1 d . . .
H27 H -0.0421 0.5793 0.9576 0.079 Uiso 1 1 calc R . .
C28 C -0.0957(2) 0.4710(3) 0.94550(14) 0.0544(10) Uani 1 1 d . . .
C29 C -0.09785(18) 0.3852(3) 0.92954(12) 0.0443(8) Uani 1 1 d . . .
H29 H -0.1319 0.3496 0.9293 0.053 Uiso 1 1 calc R . .
C30 C -0.1472(3) 0.5056(3) 0.96186(18) 0.0738(14) Uani 1 1 d . . .
H30A H -0.1330 0.5556 0.9812 0.111 Uiso 1 1 calc R . .
H30B H -0.1616 0.4581 0.9771 0.111 Uiso 1 1 calc R . .
H30C H -0.1801 0.5255 0.9378 0.111 Uiso 1 1 calc R . .
C31 C 0.2143(2) 0.0790(4) 0.52773(18) 0.0720(14) Uani 1 1 d . . .
H31A H 0.2263 0.0172 0.5350 0.108 Uiso 1 1 calc R . .
H31B H 0.2458 0.1094 0.5182 0.108 Uiso 1 1 calc R . .
H31C H 0.1765 0.0801 0.5049 0.108 Uiso 1 1 calc R . .
C32 C 0.20534(19) 0.1254(3) 0.56633(15) 0.0559(10) Uani 1 1 d . . .
C33 C 0.2536(2) 0.1495(4) 0.60036(19) 0.0757(15) Uani 1 1 d . . .
C34 C 0.2441(2) 0.1929(5) 0.6348(2) 0.0799(16) Uani 1 1 d . . .
C35 C 0.18549(19) 0.2146(3) 0.63481(14) 0.0536(10) Uani 1 1 d . A .
C36 C 0.14803(16) 0.1454(2) 0.56949(12) 0.0421(8) Uani 1 1 d . A .
C37 C 0.1710(2) 0.2672(3) 0.66899(14) 0.0627(12) Uani 1 1 d . . .
C38 C 0.2052(6) 0.3128(14) 0.7045(5) 0.081(5) Uani 0.50 1 d P A 1
H38 H 0.2477 0.3089 0.7098 0.097 Uiso 0.50 1 calc PR A 1
C39 C 0.1843(9) 0.3631(14) 0.7330(5) 0.084(6) Uani 0.50 1 d P A 1
H39 H 0.2118 0.3964 0.7544 0.101 Uiso 0.50 1 calc PR A 1
C40 C 0.1237(7) 0.3651(10) 0.7303(4) 0.061(5) Uani 0.50 1 d P A 1
C41 C 0.0862(6) 0.3201(12) 0.6985(5) 0.033(3) Uani 0.50 1 d P A 1
H41 H 0.0441 0.3196 0.6953 0.040 Uiso 0.50 1 calc PR A 1
C42 C 0.1017(6) 0.4258(11) 0.7605(4) 0.053(3) Uani 0.50 1 d P A 1
H42A H 0.1196 0.4059 0.7901 0.064 Uiso 0.50 1 calc PR A 1
H42B H 0.1160 0.4871 0.7579 0.064 Uiso 0.50 1 calc PR A 1
O3 O 0.0384(4) 0.4267(4) 0.75211(18) 0.0474(15) Uani 0.50 1 d P . 1
C43 C 0.0059(4) 0.4856(5) 0.7219(2) 0.0433(16) Uani 0.50 1 d P . 1
C45 C -0.0091(5) 0.5960(6) 0.6669(3) 0.059(2) Uani 0.50 1 d P . .
H45 H 0.0053 0.6289 0.6468 0.071 Uiso 0.50 1 calc PR . .
C44 C 0.0288(4) 0.5352(5) 0.6945(2) 0.0501(18) Uani 0.50 1 d P . .
H44 H 0.0696 0.5284 0.6942 0.060 Uiso 0.50 1 calc PR . 1
C38A C 0.2230(6) 0.3210(10) 0.6927(4) 0.059(3) Uani 0.50 1 d P A 2
H38A H 0.2619 0.3180 0.6883 0.071 Uiso 0.50 1 calc PR A 2
C39A C 0.2078(7) 0.3763(8) 0.7219(4) 0.063(3) Uani 0.50 1 d P A 2
H39A H 0.2375 0.4126 0.7402 0.075 Uiso 0.50 1 calc PR A 2
C40A C 0.1473(8) 0.3782(7) 0.7244(3) 0.047(3) Uani 0.50 1 d P A 2
C41A C 0.1061(7) 0.3208(15) 0.6959(7) 0.045(4) Uani 0.50 1 d P A 2
H41A H 0.0664 0.3218 0.6992 0.054 Uiso 0.50 1 calc PR A 2
C42A C 0.1340(6) 0.4418(7) 0.7560(3) 0.057(2) Uani 0.50 1 d P A 2
H42C H 0.1560 0.4240 0.7852 0.068 Uiso 0.50 1 calc PR A 2
H42D H 0.1468 0.5025 0.7507 0.068 Uiso 0.50 1 calc PR A 2
O3A O 0.0743(5) 0.4401(7) 0.7514(3) 0.054(2) Uani 0.50 1 d P A 2
C43A C 0.0544(4) 0.4938(5) 0.7794(2) 0.0477(18) Uani 0.50 1 d P A 2
C44A C 0.0900(4) 0.5548(7) 0.8076(3) 0.059(2) Uani 0.50 1 d P . .
H44A H 0.1319 0.5582 0.8100 0.070 Uiso 0.50 1 calc PR A 2
C45A C 0.0665(4) 0.6068(6) 0.8305(3) 0.060(2) Uani 0.50 1 d P . .
H45A H 0.0901 0.6538 0.8459 0.072 Uiso 0.50 1 calc PR . .
O1W O 0.0000 0.1855(4) 0.7500 0.0909(17) Uani 1 2 d S . .
N1 N 0.00154(12) 0.16434(19) 0.55605(9) 0.0365(6) Uani 1 1 d . . .
N2 N 0.04023(13) 0.09581(18) 0.63374(9) 0.0367(6) Uani 1 1 d . . .
N3 N 0.02319(15) 0.27726(19) 0.87769(10) 0.0407(7) Uani 1 1 d . . .
N4 N -0.05452(14) 0.34992(19) 0.91439(9) 0.0388(7) Uani 1 1 d . . .
N5 N 0.13775(13) 0.1885(2) 0.60289(9) 0.0400(7) Uani 1 1 d . . .
N6 N 0.11257(17) 0.2710(2) 0.66821(10) 0.0483(8) Uani 1 1 d . A .
O1 O 0.09086(14) 0.01683(18) 0.75917(9) 0.0531(7) Uani 1 1 d . . .
O2 O 0.12589(13) 0.15003(19) 0.80892(8) 0.0515(7) Uani 1 1 d . . .
O1T O 0.1902(7) 0.6500(12) 0.7481(4) 0.091(2) Uiso 0.35 1 d PD B 1
C4T C 0.1521(8) 0.6919(13) 0.7123(4) 0.091(2) Uiso 0.35 1 d PD B 1
H4T1 H 0.1634 0.7552 0.7115 0.110 Uiso 0.35 1 calc PR B 1
H4T2 H 0.1098 0.6888 0.7136 0.110 Uiso 0.35 1 calc PR B 1
C1T C 0.2359(8) 0.6224(14) 0.7287(5) 0.091(2) Uiso 0.35 1 d PD B 1
H1T1 H 0.2597 0.5743 0.7461 0.110 Uiso 0.35 1 calc PR B 1
H1T2 H 0.2634 0.6730 0.7291 0.110 Uiso 0.35 1 calc PR B 1
C2T C 0.2135(8) 0.5903(13) 0.6842(5) 0.091(2) Uiso 0.35 1 d PD B 1
H2T1 H 0.2412 0.6050 0.6668 0.110 Uiso 0.35 1 calc PR B 1
H2T2 H 0.2047 0.5258 0.6826 0.110 Uiso 0.35 1 calc PR B 1
C3T C 0.1585(9) 0.6452(13) 0.6734(5) 0.091(2) Uiso 0.35 1 d PD B 1
H3T1 H 0.1229 0.6070 0.6617 0.110 Uiso 0.35 1 calc PR B 1
H3T2 H 0.1608 0.6893 0.6514 0.110 Uiso 0.35 1 calc PR B 1
O3W O 0.0381(11) 0.6936(17) 0.7902(8) 0.069(6) Uiso 0.15 1 d P C 3
O4W O 0.2201(11) 0.2208(16) 0.9482(8) 0.056(6) Uiso 0.15 1 d P D 3
O5W O 0.2998(15) 0.263(2) 1.0097(11) 0.057(7) Uiso 0.10 1 d P E 4
O6W O 0.2719(9) 0.2645(14) 0.9716(7) 0.057(5) Uiso 0.15 1 d P F 5
O7W O 0.3102(15) 0.306(2) 1.0234(10) 0.051(7) Uiso 0.10 1 d P G 6
O8W O 0.2388(11) 0.1974(17) 0.9534(7) 0.058(6) Uiso 0.15 1 d P H 7
O10W O 0.2789(18) 0.312(2) 1.0148(11) 0.064(8) Uiso 0.10 1 d P I 8
O2W O 0.0252(7) 0.7512(12) 0.7750(5) 0.064(4) Uiso 0.20 1 d P . 8
O2T O 0.1837(15) 0.653(3) 0.7362(9) 0.091(2) Uiso 0.15 1 d PD J 9
C5T C 0.1268(15) 0.693(3) 0.7170(11) 0.091(2) Uiso 0.15 1 d PD J 9
H5T1 H 0.1290 0.7581 0.7131 0.110 Uiso 0.15 1 calc PR J 9
H5T2 H 0.0955 0.6782 0.7315 0.110 Uiso 0.15 1 calc PR J 9
C6T C 0.1217(18) 0.642(3) 0.6777(12) 0.091(2) Uiso 0.15 1 d PD J 9
H6T1 H 0.0969 0.6761 0.6533 0.110 Uiso 0.15 1 calc PR J 9
H6T2 H 0.0999 0.5858 0.6794 0.110 Uiso 0.15 1 calc PR J 9
C7T C 0.1801(16) 0.619(4) 0.6688(12) 0.091(2) Uiso 0.15 1 d PD J 9
H7T1 H 0.1802 0.5571 0.6587 0.110 Uiso 0.15 1 calc PR J 9
H7T2 H 0.1888 0.6599 0.6474 0.110 Uiso 0.15 1 calc PR J 9
C8T C 0.2235(15) 0.631(3) 0.7110(11) 0.091(2) Uiso 0.15 1 d PD J 9
H8T1 H 0.2462 0.5763 0.7211 0.110 Uiso 0.15 1 calc PR J 9
H8T2 H 0.2520 0.6804 0.7107 0.110 Uiso 0.15 1 calc PR J 9
F1 F 0.06048(18) 0.2679(2) 0.40987(10) 0.0892(11) Uani 1 1 d . . .
F2 F 0.15542(13) 0.29635(18) 0.49985(9) 0.0663(7) Uani 1 1 d . . .
F3 F 0.05752(12) 0.33188(17) 0.47265(9) 0.0607(6) Uani 1 1 d . . .
F4 F 0.08820(14) 0.18864(16) 0.47023(8) 0.0652(7) Uani 1 1 d . . .
F5 F 0.15920(17) 0.2353(2) 0.43832(11) 0.0844(10) Uani 1 1 d . . .
F6 F 0.12590(13) 0.37825(17) 0.43909(9) 0.0656(7) Uani 1 1 d . . .
F7 F 0.15446(19) 0.9773(4) 0.62122(15) 0.0863(15) Uani 0.70 1 d P K 1
F8 F 0.2450(2) 0.8456(3) 0.68345(19) 0.0987(17) Uani 0.70 1 d P K 1
F9 F 0.1953(2) 0.9682(4) 0.69362(15) 0.0839(13) Uani 0.70 1 d P K 1
F10 F 0.2576(2) 0.9732(4) 0.6516(2) 0.0941(16) Uani 0.70 1 d P K 1
F11 F 0.2059(2) 0.8508(5) 0.6153(2) 0.114(2) Uani 0.70 1 d P K 1
F12 F 0.14333(18) 0.8565(3) 0.65543(14) 0.0744(11) Uani 0.70 1 d P K 1
F7A F 0.2128(5) 0.9409(9) 0.6037(4) 0.090(3) Uiso 0.30 1 d P K 2
F8A F 0.1925(5) 0.9091(9) 0.6932(4) 0.079(3) Uiso 0.30 1 d P K 2
F9A F 0.2735(6) 0.9314(9) 0.6691(4) 0.088(3) Uiso 0.30 1 d P K 2
F10A F 0.1324(8) 0.9210(13) 0.6273(6) 0.127(5) Uiso 0.30 1 d P K 2
F11A F 0.2212(9) 0.8295(13) 0.6483(7) 0.133(6) Uiso 0.30 1 d P K 2
F12A F 0.1924(7) 1.0300(11) 0.6557(5) 0.117(4) Uiso 0.30 1 d P K 2
P1 P 0.10784(6) 0.28276(7) 0.45478(4) 0.0534(3) Uani 1 1 d . . .
P2 P 0.20130(5) 0.91847(10) 0.65165(4) 0.0670(4) Uani 1 1 d . . .
Ni1 Ni 0.054832(19) 0.22219(3) 0.611960(13) 0.03443(19) 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 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C6 116.3(4) . .
C3 C2 C1 123.2(4) . .
C6 C2 C1 120.5(4) . .
C2 C3 C4 120.5(3) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C3 C4 C5 119.7(3) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
N1 C5 C4 120.1(3) . .
N1 C5 C7 115.4(3) . .
C4 C5 C7 124.5(3) . .
N1 C6 C2 124.1(3) . .
N1 C6 H6 117.9 . .
C2 C6 H6 117.9 . .
N2 C7 C8 120.7(4) . .
N2 C7 C5 116.3(3) . .
C8 C7 C5 123.0(3) . .
C9 C8 C7 118.7(4) . .
C9 C8 H8 120.7 . .
C7 C8 H8 120.7 . .
C8 C9 C10 121.4(4) . .
C8 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C9 C10 C11 116.6(4) . .
C9 C10 C12 120.3(4) . .
C11 C10 C12 123.1(4) . .
N2 C11 C10 123.5(4) . .
N2 C11 H11 118.2 . .
C10 C11 H11 118.2 . .
O1 C12 C10 109.8(3) . .
O1 C12 H12A 109.7 . .
C10 C12 H12A 109.7 . .
O1 C12 H12B 109.7 . .
C10 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
O1 C13 C14 115.4(4) . .
O1 C13 C18 124.8(5) . .
C14 C13 C18 119.8(4) . .
O2 C14 C13 115.2(3) . .
O2 C14 C15 124.0(5) . .
C13 C14 C15 120.8(5) . .
C14 C15 C16 116.7(6) . .
C14 C15 H15 121.6 . .
C16 C15 H15 121.6 . .
C17 C16 C15 121.5(5) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C16 C17 C18 120.6(6) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C17 C18 C13 120.6(6) . .
C17 C18 H18 119.7 . .
C13 C18 H18 119.7 . .
O2 C19 C20 113.5(4) . .
O2 C19 H19A 108.9 . .
C20 C19 H19A 108.9 . .
O2 C19 H19B 108.9 . .
C20 C19 H19B 108.9 . .
H19A C19 H19B 107.7 . .
C24 C20 C21 117.8(4) . .
C24 C20 C19 121.2(4) . .
C21 C20 C19 121.0(4) . .
C22 C21 C20 120.2(4) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C21 C22 C23 118.9(4) . .
C21 C22 H22 120.6 . .
C23 C22 H22 120.6 . .
N3 C23 C22 121.0(4) . .
N3 C23 C25 115.4(3) . .
C22 C23 C25 123.6(4) . .
N3 C24 C20 122.8(4) . .
N3 C24 H24 118.6 . .
C20 C24 H24 118.6 . .
N4 C25 C26 121.4(4) . .
N4 C25 C23 115.7(3) . .
C26 C25 C23 122.8(4) . .
C27 C26 C25 118.2(4) . .
C27 C26 H26 120.9 . .
C25 C26 H26 120.9 . .
C28 C27 C26 120.7(4) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C27 C28 C29 117.3(4) . .
C27 C28 C30 122.7(4) . .
C29 C28 C30 120.0(4) . .
N4 C29 C28 123.6(4) . .
N4 C29 H29 118.2 . .
C28 C29 H29 118.2 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C36 C32 C33 117.2(4) . .
C36 C32 C31 120.9(4) . .
C33 C32 C31 121.9(4) . .
C34 C33 C32 120.6(5) . .
C33 C34 C35 119.0(5) . .
N5 C35 C34 121.3(4) . .
N5 C35 C37 115.7(4) . .
C34 C35 C37 123.0(4) . .
N5 C36 C32 123.2(4) . .
N6 C37 C38 109.5(7) . .
N6 C37 C35 116.1(4) . .
C38 C37 C35 134.3(8) . .
C39 C38 C37 127.3(12) . .
C39 C38 H38 116.3 . .
C37 C38 H38 116.3 . .
C40 C39 C38 120.3(13) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C41 C40 C39 117.8(14) . .
C41 C40 C42 123.1(12) . .
C39 C40 C42 118.8(14) . .
C40 C41 N6 118.1(11) . .
C40 C41 H41 120.9 . .
N6 C41 H41 120.9 . .
O3 C42 C40 112.8(10) . .
O3 C42 H42A 109.0 . .
C40 C42 H42A 109.0 . .
O3 C42 H42B 109.0 . .
C40 C42 H42B 109.0 . .
H42A C42 H42B 107.8 . .
C43 O3 C42 118.4(8) . .
C43 O3 C43 75.2(6) . 2_556
C42 O3 C43 128.7(8) . 2_556
C43 O3 O3 66.4(5) . 2_556
C42 O3 O3 173.6(8) . 2_556
C43 O3 O3 46.9(4) 2_556 2_556
C44 C43 O3 125.4(8) . .
C44 C43 O3 167.1(7) . 2_556
O3 C43 O3 66.6(6) . 2_556
C45A C45 C44 118.8(8) 2_556 .
C45A C45 H45 120.6 2_556 .
C44 C45 H45 120.6 . .
C43 C44 C45 119.1(9) . .
C43 C44 H44 120.4 . .
C45 C44 H44 120.4 . .
C39A C38A C37 111.7(11) . .
C39A C38A H38A 124.2 . .
C37 C38A H38A 124.2 . .
C38A C39A C40A 119.2(11) . .
C38A C39A H39A 120.4 . .
C40A C39A H39A 120.4 . .
C39A C40A C41A 116.4(11) . .
C39A C40A C42A 116.1(12) . .
C41A C40A C42A 127.5(15) . .
N6 C41A C40A 131.5(12) . .
N6 C41A H41A 114.3 . .
C40A C41A H41A 114.3 . .
O3A C42A C40A 107.9(10) . .
O3A C42A H42C 110.1 . .
C40A C42A H42C 110.1 . .
O3A C42A H42D 110.1 . .
C40A C42A H42D 110.1 . .
H42C C42A H42D 108.4 . .
C42A O3A C43A 115.4(9) . .
O3A C43A C44A 125.2(9) . .
C45A C44A C43A 120.9(9) . .
C45A C44A H44A 119.6 . .
C43A C44A H44A 119.6 . .
C44A C45A C45 122.1(8) . 2_556
C44A C45A H45A 119.0 . .
C45 C45A H45A 119.0 2_556 .
C6 N1 C5 119.1(3) . .
C6 N1 Ni1 125.8(2) . .
C5 N1 Ni1 115.0(2) . .
C11 N2 C7 119.1(3) . .
C11 N2 Ni1 126.5(2) . .
C7 N2 Ni1 114.3(2) . .
C23 N3 C24 119.3(3) . .
C23 N3 Ni1 115.1(2) . 2_556
C24 N3 Ni1 125.4(3) . 2_556
C29 N4 C25 118.8(3) . .
C29 N4 Ni1 126.4(3) . 2_556
C25 N4 Ni1 114.8(2) . 2_556
C36 N5 C35 118.6(3) . .
C36 N5 Ni1 127.3(2) . .
C35 N5 Ni1 114.1(3) . .
C41A N6 C37 109.8(8) . .
C37 N6 C41 126.7(7) . .
C41A N6 Ni1 133.9(8) . .
C37 N6 Ni1 113.5(3) . .
C41 N6 Ni1 118.7(7) . .
C13 O1 C12 117.2(3) . .
C14 O2 C19 119.3(3) . .
C4T O1T C1T 97.5(14) . .
O1T C4T C3T 108.1(14) . .
O1T C4T H4T1 110.1 . .
C3T C4T H4T1 110.1 . .
O1T C4T H4T2 110.1 . .
C3T C4T H4T2 110.1 . .
H4T1 C4T H4T2 108.4 . .
O1T C1T C2T 115.2(15) . .
O1T C1T H1T1 108.5 . .
C2T C1T H1T1 108.5 . .
O1T C1T H1T2 108.5 . .
C2T C1T H1T2 108.5 . .
H1T1 C1T H1T2 107.5 . .
C3T C2T C1T 95.8(14) . .
C3T C2T H2T1 112.6 . .
C1T C2T H2T1 112.6 . .
C3T C2T H2T2 112.6 . .
C1T C2T H2T2 112.6 . .
H2T1 C2T H2T2 110.1 . .
C2T C3T C4T 109.7(14) . .
C2T C3T H3T1 109.7 . .
C4T C3T H3T1 109.7 . .
C2T C3T H3T2 109.7 . .
C4T C3T H3T2 109.7 . .
H3T1 C3T H3T2 108.2 . .
C5T O2T C8T 120.4(17) . .
O2T C5T C6T 90(3) . .
O2T C5T H5T1 113.6 . .
C6T C5T H5T1 113.6 . .
O2T C5T H5T2 113.6 . .
C6T C5T H5T2 113.6 . .
H5T1 C5T H5T2 110.8 . .
C5T C6T C7T 115(3) . .
C5T C6T H6T1 108.5 . .
C7T C6T H6T1 108.5 . .
C5T C6T H6T2 108.5 . .
C7T C6T H6T2 108.5 . .
H6T1 C6T H6T2 107.5 . .
C8T C7T C6T 102(3) . .
C8T C7T H7T1 111.4 . .
C6T C7T H7T1 111.4 . .
C8T C7T H7T2 111.4 . .
C6T C7T H7T2 111.4 . .
H7T1 C7T H7T2 109.2 . .
O2T C8T C7T 101(2) . .
O2T C8T H8T1 111.6 . .
C7T C8T H8T1 111.6 . .
O2T C8T H8T2 111.6 . .
C7T C8T H8T2 111.6 . .
H8T1 C8T H8T2 109.4 . .
F1 P1 F2 179.31(19) . .
F1 P1 F5 90.8(2) . .
F2 P1 F5 88.86(19) . .
F1 P1 F4 89.09(16) . .
F2 P1 F4 90.32(15) . .
F5 P1 F4 90.57(16) . .
F1 P1 F3 90.91(19) . .
F2 P1 F3 89.43(15) . .
F5 P1 F3 178.2(2) . .
F4 P1 F3 89.90(15) . .
F1 P1 F6 90.24(16) . .
F2 P1 F6 90.36(16) . .
F5 P1 F6 90.69(16) . .
F4 P1 F6 178.58(17) . .
F3 P1 F6 88.86(14) . .
F11A P2 F8A 96.3(10) . .
F11A P2 F7 132.5(10) . .
F8A P2 F7 114.4(5) . .
F11A P2 F10 102.3(8) . .
F8A P2 F10 113.1(6) . .
F7 P2 F10 97.8(3) . .
F11A P2 F10A 106.6(11) . .
F8A P2 F10A 95.6(9) . .
F10 P2 F10A 136.4(8) . .
F8A P2 F11 134.4(6) . .
F7 P2 F11 93.7(4) . .
F10 P2 F11 96.6(3) . .
F10A P2 F11 84.3(7) . .
F11A P2 F9 127.4(9) . .
F7 P2 F9 94.3(3) . .
F10 P2 F9 91.2(3) . .
F10A P2 F9 96.4(7) . .
F11 P2 F9 168.0(4) . .
F11A P2 F9A 79.5(10) . .
F8A P2 F9A 94.4(7) . .
F7 P2 F9A 129.4(6) . .
F10A P2 F9A 167.6(9) . .
F11 P2 F9A 93.9(5) . .
F9 P2 F9A 87.9(5) . .
F8A P2 F8 63.8(5) . .
F7 P2 F8 172.8(3) . .
F10 P2 F8 89.1(3) . .
F10A P2 F8 134.0(8) . .
F11 P2 F8 83.7(3) . .
F9 P2 F8 87.3(3) . .
F9A P2 F8 57.6(5) . .
F11A P2 F12 76.2(8) . .
F8A P2 F12 63.2(5) . .
F7 P2 F12 86.1(2) . .
F10 P2 F12 175.6(3) . .
F10A P2 F12 47.8(7) . .
F11 P2 F12 85.1(3) . .
F9 P2 F12 86.5(3) . .
F9A P2 F12 144.4(5) . .
F8 P2 F12 87.0(3) . .
F11A P2 F7A 89.0(9) . .
F8A P2 F7A 174.1(7) . .
F7 P2 F7A 63.0(4) . .
F10 P2 F7A 63.0(5) . .
F10A P2 F7A 85.3(8) . .
F11 P2 F7A 51.5(5) . .
F9 P2 F7A 140.5(5) . .
F9A P2 F7A 84.0(6) . .
F8 P2 F7A 119.4(5) . .
F12 P2 F7A 120.8(5) . .
F11A P2 F12A 168.2(10) . .
F8A P2 F12A 88.4(8) . .
F7 P2 F12A 53.3(6) . .
F10 P2 F12A 65.9(6) . .
F10A P2 F12A 83.6(9) . .
F11 P2 F12A 136.4(7) . .
F9 P2 F12A 55.3(6) . .
F9A P2 F12A 89.4(7) . .
F8 P2 F12A 132.3(6) . .
F12 P2 F12A 115.5(6) . .
F7A P2 F12A 85.9(7) . .
N5 Ni1 N6 79.57(13) . .
N5 Ni1 N2 93.80(12) . .
N6 Ni1 N2 98.29(12) . .
N5 Ni1 N3 170.66(12) . 2_556
N6 Ni1 N3 95.16(14) . 2_556
N2 Ni1 N3 94.60(11) . 2_556
N5 Ni1 N1 96.88(11) . .
N6 Ni1 N1 175.37(12) . .
N2 Ni1 N1 78.89(11) . .
N3 Ni1 N1 88.76(11) 2_556 .
N5 Ni1 N4 93.76(12) . 2_556
N6 Ni1 N4 88.20(12) . 2_556
N2 Ni1 N4 170.81(12) . 2_556
N3 Ni1 N4 78.27(12) 2_556 2_556
N1 Ni1 N4 95.02(11) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.505(6) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.380(6) .
C2 C6 1.404(5) .
C3 C4 1.383(6) .
C3 H3 0.9500 .
C4 C5 1.400(5) .
C4 H4 0.9500 .
C5 N1 1.354(5) .
C5 C7 1.475(5) .
C6 N1 1.331(5) .
C6 H6 0.9500 .
C7 N2 1.361(5) .
C7 C8 1.407(5) .
C8 C9 1.360(6) .
C8 H8 0.9500 .
C9 C10 1.391(6) .
C9 H9 0.9500 .
C10 C11 1.393(5) .
C10 C12 1.494(6) .
C11 N2 1.330(5) .
C11 H11 0.9500 .
C12 O1 1.430(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O1 1.369(5) .
C13 C14 1.390(7) .
C13 C18 1.393(7) .
C14 O2 1.385(5) .
C14 C15 1.401(6) .
C15 C16 1.451(9) .
C15 H15 0.9500 .
C16 C17 1.338(10) .
C16 H16 0.9500 .
C17 C18 1.376(8) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 O2 1.413(6) .
C19 C20 1.523(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C24 1.375(6) .
C20 C21 1.393(6) .
C21 C22 1.378(6) .
C21 H21 0.9500 .
C22 C23 1.398(6) .
C22 H22 0.9500 .
C23 N3 1.348(5) .
C23 C25 1.484(5) .
C24 N3 1.351(5) .
C24 H24 0.9500 .
C25 N4 1.344(5) .
C25 C26 1.402(6) .
C26 C27 1.393(7) .
C26 H26 0.9500 .
C27 C28 1.374(7) .
C27 H27 0.9500 .
C28 C29 1.388(6) .
C28 C30 1.521(6) .
C29 N4 1.340(5) .
C29 H29 0.9500 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.503(7) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C36 1.388(6) .
C32 C33 1.390(7) .
C33 C34 1.370(8) .
C34 C35 1.392(7) .
C35 N5 1.353(5) .
C35 C37 1.479(7) .
C36 N5 1.344(5) .
C37 N6 1.343(7) .
C37 C38 1.394(17) .
C37 C38A 1.479(14) .
C38 C39 1.38(2) .
C38 H38 0.9500 .
C39 C40 1.38(2) .
C39 H39 0.9500 .
C40 C41 1.34(2) .
C40 C42 1.53(2) .
C41 N6 1.491(15) .
C41 H41 0.9500 .
C42 O3 1.412(13) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
O3 C43 1.385(9) .
O3 C43 1.738(10) 2_556
O3 O3 1.741(17) 2_556
C43 C44 1.378(11) .
C43 O3 1.738(10) 2_556
C45 C45A 1.360(14) 2_556
C45 C44 1.410(12) .
C45 H45 0.9500 .
C44 H44 0.9500 .
C38A C39A 1.382(19) .
C38A H38A 0.9500 .
C39A C40A 1.42(2) .
C39A H39A 0.9500 .
C40A C41A 1.43(3) .
C40A C42A 1.500(15) .
C41A N6 1.22(2) .
C41A H41A 0.9500 .
C42A O3A 1.345(13) .
C42A H42C 0.9900 .
C42A H42D 0.9900 .
O3A C43A 1.387(11) .
C43A C44A 1.397(12) .
C44A C45A 1.300(12) .
C44A H44A 0.9500 .
C45A C45 1.360(14) 2_556
C45A H45A 0.9500 .
N1 Ni1 2.094(3) .
N2 Ni1 2.090(3) .
N3 Ni1 2.092(3) 2_556
N4 Ni1 2.106(3) 2_556
N5 Ni1 2.077(3) .
N6 Ni1 2.088(3) .
O1T C4T 1.408(10) .
O1T C1T 1.431(10) .
C4T C3T 1.493(10) .
C4T H4T1 0.9900 .
C4T H4T2 0.9900 .
C1T C2T 1.483(10) .
C1T H1T1 0.9900 .
C1T H1T2 0.9900 .
C2T C3T 1.476(10) .
C2T H2T1 0.9900 .
C2T H2T2 0.9900 .
C3T H3T1 0.9900 .
C3T H3T2 0.9900 .
O2W O2W 1.73(3) 2_556
O2T C5T 1.423(10) .
O2T C8T 1.428(10) .
C5T C6T 1.477(10) .
C5T H5T1 0.9900 .
C5T H5T2 0.9900 .
C6T C7T 1.493(10) .
C6T H6T1 0.9900 .
C6T H6T2 0.9900 .
C7T C8T 1.479(10) .
C7T H7T1 0.9900 .
C7T H7T2 0.9900 .
C8T H8T1 0.9900 .
C8T H8T2 0.9900 .
F1 P1 1.589(3) .
F2 P1 1.592(3) .
F3 P1 1.614(3) .
F4 P1 1.610(3) .
F5 P1 1.597(3) .
F6 P1 1.618(3) .
F7 P2 1.535(4) .
F8 P2 1.652(4) .
F9 P2 1.601(4) .
F10 P2 1.539(5) .
F11 P2 1.590(5) .
F12 P2 1.663(5) .
F7A P2 1.693(13) .
F8A P2 1.433(12) .
F9A P2 1.620(13) .
F10A P2 1.572(17) .
F11A P2 1.43(2) .
F12A P2 1.701(16) .
Ni1 N3 2.092(3) 2_556
Ni1 N4 2.106(3) 2_556
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_4
C6 C2 C3 C4 0.1(6) . .
C1 C2 C3 C4 179.3(4) . .
C2 C3 C4 C5 -0.1(6) . .
C3 C4 C5 N1 0.1(6) . .
C3 C4 C5 C7 -180.0(3) . .
C3 C2 C6 N1 -0.1(6) . .
C1 C2 C6 N1 -179.3(4) . .
N1 C5 C7 N2 1.3(4) . .
C4 C5 C7 N2 -178.6(3) . .
N1 C5 C7 C8 -178.1(3) . .
C4 C5 C7 C8 2.0(6) . .
N2 C7 C8 C9 1.4(6) . .
C5 C7 C8 C9 -179.3(4) . .
C7 C8 C9 C10 -1.8(6) . .
C8 C9 C10 C11 1.6(6) . .
C8 C9 C10 C12 -176.4(4) . .
C9 C10 C11 N2 -0.9(6) . .
C12 C10 C11 N2 177.0(4) . .
C9 C10 C12 O1 -156.6(4) . .
C11 C10 C12 O1 25.6(6) . .
O1 C13 C14 O2 -2.3(5) . .
C18 C13 C14 O2 178.7(4) . .
O1 C13 C14 C15 177.9(4) . .
C18 C13 C14 C15 -1.0(7) . .
O2 C14 C15 C16 -177.9(4) . .
C13 C14 C15 C16 1.9(7) . .
C14 C15 C16 C17 -1.2(8) . .
C15 C16 C17 C18 -0.3(10) . .
C16 C17 C18 C13 1.3(10) . .
O1 C13 C18 C17 -179.4(5) . .
C14 C13 C18 C17 -0.6(8) . .
O2 C19 C20 C24 6.4(6) . .
O2 C19 C20 C21 -171.9(4) . .
C24 C20 C21 C22 -1.4(6) . .
C19 C20 C21 C22 177.0(4) . .
C20 C21 C22 C23 0.3(7) . .
C21 C22 C23 N3 1.9(6) . .
C21 C22 C23 C25 -177.2(4) . .
C21 C20 C24 N3 0.5(6) . .
C19 C20 C24 N3 -177.8(4) . .
N3 C23 C25 N4 5.5(5) . .
C22 C23 C25 N4 -175.4(3) . .
N3 C23 C25 C26 -173.8(4) . .
C22 C23 C25 C26 5.3(6) . .
N4 C25 C26 C27 -1.7(6) . .
C23 C25 C26 C27 177.6(4) . .
C25 C26 C27 C28 0.3(7) . .
C26 C27 C28 C29 1.1(7) . .
C26 C27 C28 C30 180.0(5) . .
C27 C28 C29 N4 -1.4(6) . .
C30 C28 C29 N4 179.7(4) . .
C36 C32 C33 C34 -1.5(8) . .
C31 C32 C33 C34 179.0(6) . .
C32 C33 C34 C35 -1.7(9) . .
C33 C34 C35 N5 4.6(9) . .
C33 C34 C35 C37 -175.3(5) . .
C33 C32 C36 N5 2.0(7) . .
C31 C32 C36 N5 -178.5(4) . .
N5 C35 C37 N6 10.3(6) . .
C34 C35 C37 N6 -169.8(5) . .
N5 C35 C37 C38 -173.1(12) . .
C34 C35 C37 C38 6.8(14) . .
N5 C35 C37 C38A -158.0(7) . .
C34 C35 C37 C38A 22.0(9) . .
N6 C37 C38 C39 -6(2) . .
C35 C37 C38 C39 176.8(14) . .
C38A C37 C38 C39 143(4) . .
C37 C38 C39 C40 7(3) . .
C38 C39 C40 C41 -3(3) . .
C38 C39 C40 C42 -176.2(17) . .
C39 C40 C41 N6 0(2) . .
C42 C40 C41 N6 173.2(12) . .
C41 C40 C42 O3 2(2) . .
C39 C40 C42 O3 175.3(13) . .
C40 C42 O3 C43 -86.5(14) . .
C40 C42 O3 C43 -180.0(8) . 2_556
C42 O3 C43 C44 10.1(12) . .
C43 O3 C43 C44 136.4(7) 2_556 .
O3 O3 C43 C44 -174.5(8) 2_556 .
C42 O3 C43 O3 -175.4(9) . 2_556
C43 O3 C43 O3 -49.1(4) 2_556 2_556
C42 O3 C43 C43 -126.3(10) . 2_556
O3 O3 C43 C43 49.1(4) 2_556 2_556
O3 C43 C44 C45 -176.7(7) . .
O3 C43 C44 C45 26(3) 2_556 .
C43 C43 C44 C45 -89.7(15) 2_556 .
C45A C45 C44 C43 2.9(13) 2_556 .
N6 C37 C38A C39A 8.4(15) . .
C38 C37 C38A C39A -31(2) . .
C35 C37 C38A C39A 174.4(9) . .
C37 C38A C39A C40A -2.9(16) . .
C38A C39A C40A C41A 0.6(18) . .
C38A C39A C40A C42A -178.2(11) . .
C39A C40A C41A N6 -3(3) . .
C42A C40A C41A N6 175.9(16) . .
C39A C40A C42A O3A 174.9(9) . .
C41A C40A C42A O3A -3.7(17) . .
C40A C42A O3A C43A 178.2(9) . .
C42A O3A C43A C44A 7.4(15) . .
O3A C43A C44A C45A 175.2(10) . .
C43A C44A C45A C45 9.9(16) . 2_556
C2 C6 N1 C5 0.0(5) . .
C2 C6 N1 Ni1 -175.7(3) . .
C4 C5 N1 C6 0.0(5) . .
C7 C5 N1 C6 -180.0(3) . .
C4 C5 N1 Ni1 176.2(3) . .
C7 C5 N1 Ni1 -3.7(4) . .
C10 C11 N2 C7 0.5(5) . .
C10 C11 N2 Ni1 178.4(3) . .
C8 C7 N2 C11 -0.7(5) . .
C5 C7 N2 C11 179.9(3) . .
C8 C7 N2 Ni1 -178.9(3) . .
C5 C7 N2 Ni1 1.7(4) . .
C22 C23 N3 C24 -2.8(5) . .
C25 C23 N3 C24 176.4(3) . .
C22 C23 N3 Ni1 171.9(3) . 2_556
C25 C23 N3 Ni1 -8.9(4) . 2_556
C20 C24 N3 C23 1.6(5) . .
C20 C24 N3 Ni1 -172.6(3) . 2_556
C28 C29 N4 C25 0.1(5) . .
C28 C29 N4 Ni1 -178.2(3) . 2_556
C26 C25 N4 C29 1.5(5) . .
C23 C25 N4 C29 -177.8(3) . .
C26 C25 N4 Ni1 180.0(3) . 2_556
C23 C25 N4 Ni1 0.7(4) . 2_556
C32 C36 N5 C35 0.8(6) . .
C32 C36 N5 Ni1 -179.7(3) . .
C34 C35 N5 C36 -4.1(6) . .
C37 C35 N5 C36 175.8(4) . .
C34 C35 N5 Ni1 176.3(4) . .
C37 C35 N5 Ni1 -3.8(5) . .
C40A C41A N6 C37 6(2) . .
C40A C41A N6 C41 176(7) . .
C40A C41A N6 Ni1 -152.8(13) . .
C38 C37 N6 C41A 7.3(14) . .
C35 C37 N6 C41A -175.3(11) . .
C38A C37 N6 C41A -9.7(14) . .
C38 C37 N6 C41 3.4(13) . .
C35 C37 N6 C41 -179.2(9) . .
C38A C37 N6 C41 -13.7(13) . .
C38 C37 N6 Ni1 171.2(9) . .
C35 C37 N6 Ni1 -11.4(5) . .
C38A C37 N6 Ni1 154.1(8) . .
C40 C41 N6 C41A -13(4) . .
C40 C41 N6 C37 -0.6(19) . .
C40 C41 N6 Ni1 -167.9(11) . .
C14 C13 O1 C12 176.2(4) . .
C18 C13 O1 C12 -5.0(7) . .
C10 C12 O1 C13 -179.2(4) . .
C13 C14 O2 C19 -167.1(4) . .
C15 C14 O2 C19 12.6(6) . .
C20 C19 O2 C14 -91.2(5) . .
C1T O1T C4T C3T 31(2) . .
C4T O1T C1T C2T -39(2) . .
O1T C1T C2T C3T 29(2) . .
C1T C2T C3T C4T -6(2) . .
O1T C4T C3T C2T -16(2) . .
C8T O2T C5T C6T 34(5) . .
O2T C5T C6T C7T -30(5) . .
C5T C6T C7T C8T 19(6) . .
C5T O2T C8T C7T -26(6) . .
C6T C7T C8T O2T 3(5) . .
C36 N5 Ni1 N6 178.9(3) . .
C35 N5 Ni1 N6 -1.6(3) . .
C36 N5 Ni1 N2 81.1(3) . .
C35 N5 Ni1 N2 -99.4(3) . .
C36 N5 Ni1 N1 1.9(3) . .
C35 N5 Ni1 N1 -178.6(3) . .
C36 N5 Ni1 N4 -93.7(3) . 2_556
C35 N5 Ni1 N4 85.8(3) . 2_556
C41A N6 Ni1 N5 166.0(14) . .
C37 N6 Ni1 N5 7.2(3) . .
C41 N6 Ni1 N5 176.1(8) . .
C41A N6 Ni1 N2 -101.7(13) . .
C37 N6 Ni1 N2 99.6(3) . .
C41 N6 Ni1 N2 -91.6(8) . .
C41A N6 Ni1 N3 -6.2(13) . 2_556
C37 N6 Ni1 N3 -165.0(3) . 2_556
C41 N6 Ni1 N3 3.9(8) . 2_556
C41A N6 Ni1 N4 71.8(13) . 2_556
C37 N6 Ni1 N4 -86.9(3) . 2_556
C41 N6 Ni1 N4 81.9(8) . 2_556
C11 N2 Ni1 N5 82.9(3) . .
C7 N2 Ni1 N5 -99.1(2) . .
C11 N2 Ni1 N6 2.9(3) . .
C7 N2 Ni1 N6 -179.1(2) . .
C11 N2 Ni1 N3 -93.0(3) . 2_556
C7 N2 Ni1 N3 85.0(2) . 2_556
C11 N2 Ni1 N1 179.2(3) . .
C7 N2 Ni1 N1 -2.8(2) . .
C6 N1 Ni1 N5 -87.9(3) . .
C5 N1 Ni1 N5 96.1(2) . .
C6 N1 Ni1 N2 179.5(3) . .
C5 N1 Ni1 N2 3.6(2) . .
C6 N1 Ni1 N3 84.6(3) . 2_556
C5 N1 Ni1 N3 -91.4(2) . 2_556
C6 N1 Ni1 N4 6.5(3) . 2_556
C5 N1 Ni1 N4 -169.5(2) . 2_556
