#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:48:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180449 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/18/7211850.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_7211850
loop_
_publ_author_name
'Fernández de Luis, Roberto'
'Urtiaga, Miren Karmele'
'Mesa, José Luis'
'Aguayo, Andrés Tomás'
'Rojo, Teófilo'
'Arriortua, María Isabel'
_publ_section_title
;
 Four nodal self-catenated [{Ni8(Bpy)16}V24O68]·8.5(H2O), combining
 three dimensional metal--organic and inorganic frameworks
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1880
_journal_paper_doi               10.1039/b915539b
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C160 H128 N32 Ni8 O76.53 V24'
_chemical_formula_sum            'C160 H128 N32 Ni8 O76.53 V24'
_chemical_formula_weight         5415.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-03-12T10:03:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.626(14)
_cell_angle_beta                 100.215(14)
_cell_angle_gamma                96.241(9)
_cell_formula_units_Z            1
_cell_length_a                   11.2784(13)
_cell_length_b                   22.600(3)
_cell_length_c                   22.521(5)
_cell_measurement_reflns_used    48685
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      73.7892
_cell_measurement_theta_min      3.2927
_cell_measurement_wavelength     1.5418
_cell_volume                     5394.9(16)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details
;
1 omega 41.00 91.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 18.7475 45.0000 240.0000 0.0000 0.0000 50

2 omega -2.00 51.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 18.7475 -75.0000 120.0000 0.0000 0.0000 53

3 omega -54.00 -4.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 18.7475 -45.0000 0.0000 0.0000 0.0000 50

4 omega -5.00 46.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 18.7475 -45.0000 120.0000 0.0000 0.0000 51

5 omega -57.00 -4.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 18.7475 -75.0000 120.0000 0.0000 0.0000 53

6 omega -41.00 8.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -18.7475 -45.0000 240.0000 0.0000 0.0000 49

7 omega -39.00 14.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -18.7475 -75.0000 0.0000 0.0000 0.0000 53

8 phi 89.00 149.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
-40.0000 -94.7500 0.0000 - 0.0000 0.0000 60

9 omega -72.00 -21.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -94.7500 45.0000 120.0000 0.0000 0.0000 51

10 omega -122.00 -70.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -94.7500 45.0000 240.0000 0.0000 0.0000 52

11 omega -118.00 -67.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -94.7500 -45.0000 120.0000 0.0000 0.0000 51

12 omega -158.00 -100.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -94.7500 -167.0000 180.0000 0.0000 0.0000 58

13 omega -118.00 -67.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -94.7500 -45.0000 0.0000 0.0000 0.0000 51

14 omega -72.00 -21.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -94.7500 45.0000 240.0000 0.0000 0.0000 51

15 omega -127.00 -72.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -94.7500 75.0000 0.0000 0.0000 0.0000 55

16 omega -74.00 -24.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -94.7500 75.0000 0.0000 0.0000 0.0000 50

17 phi -148.00 -95.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
-40.0000 -94.7500 0.0000 - 0.0000 0.0000 53

18 omega -118.00 -66.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -94.7500 -37.0000 263.0000 0.0000 0.0000 52

19 phi -31.00 31.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
-40.0000 -94.7500 0.0000 - 0.0000 0.0000 62

20 omega 82.00 137.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 105.0000 -75.0000 120.0000 0.0000 0.0000 55

21 omega 126.00 154.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 105.0000 45.0000 240.0000 0.0000 0.0000 28

22 omega 78.00 127.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 105.0000 45.0000 120.0000 0.0000 0.0000 49

23 phi 89.00 149.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
40.0000 105.0000 0.0000 - 0.0000 0.0000 60

24 omega 81.00 143.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 105.0000 -91.0000 139.0000 0.0000 0.0000 62

25 omega 25.00 71.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 105.0000 -108.0000 92.0000 0.0000 0.0000 46

26 omega 69.00 114.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 105.0000 -108.0000 92.0000 0.0000 0.0000 45

27 omega 78.00 106.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 105.0000 -107.0000 356.0000 0.0000 0.0000 28

28 omega 124.00 177.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 105.0000 75.0000 120.0000 0.0000 0.0000 53

29 omega 73.00 126.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 105.0000 75.0000 240.0000 0.0000 0.0000 53

_diffrn_reflns_theta_min 3.2927
_diffrn_reflns_theta_max 73.7892
_diffrn_reflns_number 48685
_reflns_number_total 28648
_reflns_number_gt 23238
_reflns_threshold_expression >2sigma(I)


_computing_data_collection

'CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)'
;
_diffrn_measurement_device       'XCalibur Nova'
_diffrn_orient_matrix_UB_11      -0.1297456686
_diffrn_orient_matrix_UB_12      0.0131947694
_diffrn_orient_matrix_UB_13      -0.0018065417
_diffrn_orient_matrix_UB_21      -0.0545213953
_diffrn_orient_matrix_UB_22      -0.0708779919
_diffrn_orient_matrix_UB_23      -0.0269220932
_diffrn_orient_matrix_UB_31      -0.0013977926
_diffrn_orient_matrix_UB_32      -0.0068159569
_diffrn_orient_matrix_UB_33      0.0661382244
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48685
_diffrn_reflns_theta_full        67.5
_diffrn_reflns_theta_max         73.7892
_diffrn_reflns_theta_min         3.2927
_exptl_absorpt_coefficient_mu    9.738
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      1.67(1)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2700
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.477(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2541
_refine_ls_number_reflns         28651
_refine_ls_number_restraints     241
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0540
_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)+(0.0477P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                23239
_reflns_number_total             28651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915539b.txt
_cod_data_source_block           Ni8Bpy16V24O68
_cod_original_cell_volume        5394.9(15)
_cod_database_code               7211850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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_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
N1A N 0.222(4) 0.3016(9) 0.2087(8) 0.0232(10) Uani 0.530(16) 1 d PD . 1
C1A C 0.2612(15) 0.3618(10) 0.2295(9) 0.0232(10) Uani 0.530(16) 1 d PD . 1
H1A H 0.2981 0.3816 0.2032 0.028 Uiso 0.530(16) 1 calc PR . 1
C2A C 0.2515(15) 0.3978(9) 0.2879(8) 0.0232(10) Uani 0.530(16) 1 d PD . 1
H2A H 0.2818 0.4410 0.3018 0.028 Uiso 0.530(16) 1 calc PR . 1
C3A C 0.195(2) 0.3678(9) 0.3253(9) 0.0232(10) Uani 0.530(16) 1 d PD . 1
C4A C 0.1452(15) 0.3050(8) 0.3021(7) 0.0232(10) Uani 0.530(16) 1 d PD . 1
H4A H 0.1008 0.2846 0.3254 0.028 Uiso 0.530(16) 1 calc PR . 1
C5A C 0.1632(15) 0.2733(8) 0.2430(7) 0.0232(10) Uani 0.530(16) 1 d PD . 1
H5A H 0.1326 0.2302 0.2268 0.028 Uiso 0.530(16) 1 calc PR . 1
N1B N 0.218(4) 0.2954(12) 0.2102(8) 0.0232(10) Uani 0.470(16) 1 d PD . 2
C1B C 0.2313(16) 0.3598(12) 0.2311(11) 0.0232(10) Uani 0.470(16) 1 d P . 2
H1B H 0.2458 0.3831 0.2027 0.028 Uiso 0.470(16) 1 calc PR . 2
C2B C 0.2241(17) 0.3914(11) 0.2911(10) 0.0232(10) Uani 0.470(16) 1 d P . 2
H2B H 0.2354 0.4353 0.3031 0.028 Uiso 0.470(16) 1 calc PR . 2
C3B C 0.200(2) 0.3586(11) 0.3348(10) 0.0232(10) Uani 0.470(16) 1 d P . 2
C4B C 0.1881(17) 0.2920(10) 0.3140(9) 0.0232(10) Uani 0.470(16) 1 d P . 2
H4B H 0.1725 0.2670 0.3409 0.028 Uiso 0.470(16) 1 calc PR . 2
C5B C 0.2002(17) 0.2664(10) 0.2544(9) 0.0232(10) Uani 0.470(16) 1 d P . 2
H5B H 0.1954 0.2226 0.2421 0.028 Uiso 0.470(16) 1 calc PR . 2
N2 N 0.1800(6) 0.4567(3) 0.5183(3) 0.0219(14) Uani 1 1 d D . .
C6A C 0.0826(17) 0.4169(9) 0.4778(9) 0.021(2) Uani 0.530(16) 1 d PD . 1
H6A H 0.0117 0.4081 0.4934 0.025 Uiso 0.530(16) 1 calc PR . 1
C7A C 0.0808(14) 0.3886(8) 0.4155(8) 0.021(2) Uani 0.530(16) 1 d PD . 1
H7A H 0.0128 0.3591 0.3899 0.025 Uiso 0.530(16) 1 calc PR . 1
C8A C 0.181(2) 0.4042(9) 0.3911(12) 0.021(2) Uani 0.530(16) 1 d PD . 1
C9A C 0.278(4) 0.4486(17) 0.4289(16) 0.021(2) Uani 0.530(16) 1 d PD . 1
H9A H 0.3478 0.4604 0.4137 0.025 Uiso 0.530(16) 1 calc PR . 1
C10A C 0.268(3) 0.475(2) 0.4900(16) 0.021(2) Uani 0.530(16) 1 d PD . 1
H10A H 0.3293 0.5084 0.5145 0.025 Uiso 0.530(16) 1 calc PR . 1
C6B C 0.1022(19) 0.4049(10) 0.4871(11) 0.021(2) Uani 0.470(16) 1 d P . 2
H6B H 0.0421 0.3901 0.5069 0.025 Uiso 0.470(16) 1 calc PR . 2
C7B C 0.1058(17) 0.3730(9) 0.4285(9) 0.021(2) Uani 0.470(16) 1 d P . 2
H7B H 0.0471 0.3368 0.4079 0.025 Uiso 0.470(16) 1 calc PR . 2
C8B C 0.193(2) 0.3910(11) 0.3971(13) 0.021(2) Uani 0.470(16) 1 d P . 2
C9B C 0.282(5) 0.444(2) 0.434(2) 0.021(2) Uani 0.470(16) 1 d P . 2
H9B H 0.3447 0.4585 0.4154 0.025 Uiso 0.470(16) 1 calc PR . 2
C10B C 0.278(3) 0.475(3) 0.4958(18) 0.021(2) Uani 0.470(16) 1 d P . 2
H10B H 0.3420 0.5073 0.5211 0.025 Uiso 0.470(16) 1 calc PR . 2
N3A N 0.5983(6) 0.7047(4) 0.3954(3) 0.0308(17) Uani 1 1 d D . 2
C11A C 0.5242(8) 0.7388(4) 0.4228(5) 0.033(2) Uani 1 1 d D . 2
H11A H 0.4723 0.7207 0.4446 0.040 Uiso 1 1 calc R . 2
C12A C 0.5183(8) 0.7989(4) 0.4213(4) 0.0306(19) Uani 1 1 d D . 2
H12A H 0.4633 0.8213 0.4417 0.037 Uiso 1 1 calc R . 2
C13A C 0.5930(6) 0.8266(4) 0.3901(3) 0.0235(18) Uani 1 1 d D . 2
C14A C 0.6715(8) 0.7908(4) 0.3616(4) 0.0280(19) Uani 1 1 d D . 2
H14A H 0.7256 0.8077 0.3400 0.034 Uiso 1 1 calc R . 2
C15A C 0.6700(7) 0.7306(4) 0.3650(4) 0.0273(18) Uani 1 1 d D . 2
H15A H 0.7228 0.7065 0.3446 0.033 Uiso 1 1 calc R . 2
N4A N 0.5872(5) 1.0140(3) 0.3815(3) 0.0216(14) Uani 1 1 d D . 2
C16A C 0.6091(8) 0.9699(4) 0.3330(4) 0.032(2) Uani 1 1 d D . 2
H16A H 0.6244 0.9814 0.2970 0.039 Uiso 1 1 calc R . 2
C17A C 0.6100(8) 0.9093(4) 0.3341(4) 0.031(2) Uani 1 1 d D . 2
H17A H 0.6251 0.8798 0.2991 0.037 Uiso 1 1 calc R . 2
C18A C 0.5890(7) 0.8916(4) 0.3856(3) 0.0258(18) Uani 1 1 d D . 2
C19A C 0.5685(7) 0.9357(4) 0.4363(4) 0.030(2) Uani 1 1 d D . 2
H19A H 0.5557 0.9253 0.4732 0.036 Uiso 1 1 calc R . 2
C20A C 0.5672(7) 0.9950(4) 0.4315(3) 0.0242(18) Uani 1 1 d D . 2
H20A H 0.5510 1.0248 0.4659 0.029 Uiso 1 1 calc R . 2
N5 N 0.0625(6) -0.2466(3) -0.8865(3) 0.0220(14) Uani 1 1 d D . .
C21A C 0.0019(13) -0.2776(8) -0.8549(8) 0.0242(12) Uani 0.499(5) 1 d PD . 1
H21A H 0.0433 -0.3031 -0.8334 0.029 Uiso 0.499(5) 1 calc PR . 1
C22A C -0.1181(13) -0.2741(8) -0.8522(8) 0.0242(12) Uani 0.499(5) 1 d PD . 1
H22A H -0.1607 -0.3002 -0.8332 0.029 Uiso 0.499(5) 1 calc PR . 1
C23A C -0.1754(19) -0.2332(8) -0.8769(10) 0.0242(12) Uani 0.499(5) 1 d PD . 1
C24A C -0.1145(13) -0.1983(8) -0.9053(9) 0.0242(12) Uani 0.499(5) 1 d PD . 1
H24A H -0.1528 -0.1693 -0.9227 0.029 Uiso 0.499(5) 1 calc PR . 1
C25A C 0.0035(14) -0.2048(9) -0.9090(8) 0.0242(12) Uani 0.499(5) 1 d PD . 1
H25A H 0.0462 -0.1789 -0.9282 0.029 Uiso 0.499(5) 1 calc PR . 1
C21B C -0.0072(14) -0.3023(8) -0.8932(8) 0.0242(12) Uani 0.501(5) 1 d P . 2
H21B H 0.0273 -0.3393 -0.9013 0.029 Uiso 0.501(5) 1 calc PR . 2
C22B C -0.1333(14) -0.3049(8) -0.8879(8) 0.0242(12) Uani 0.501(5) 1 d P . 2
H22B H -0.1795 -0.3433 -0.8899 0.029 Uiso 0.501(5) 1 calc PR . 2
C23B C -0.1891(19) -0.2515(9) -0.8797(11) 0.0242(12) Uani 0.501(5) 1 d P . 2
C24B C -0.1076(15) -0.1973(9) -0.8752(9) 0.0242(12) Uani 0.501(5) 1 d P . 2
H24B H -0.1358 -0.1585 -0.8657 0.029 Uiso 0.501(5) 1 calc PR . 2
C25B C 0.0098(15) -0.1979(9) -0.8838(8) 0.0242(12) Uani 0.501(5) 1 d P . 2
H25B H 0.0542 -0.1614 -0.8878 0.029 Uiso 0.501(5) 1 calc PR . 2
N6A N -0.5561(13) -0.2310(6) -0.8729(6) 0.0177(9) Uani 0.499(5) 1 d PD . 1
C26A C -0.5091(11) -0.2158(7) -0.9196(6) 0.0177(9) Uani 0.499(5) 1 d PD . 1
H26A H -0.5621 -0.2063 -0.9525 0.021 Uiso 0.499(5) 1 calc PR . 1
C27A C -0.3887(11) -0.2138(7) -0.9208(6) 0.0177(9) Uani 0.499(5) 1 d PD . 1
H27A H -0.3588 -0.2029 -0.9542 0.021 Uiso 0.499(5) 1 calc PR . 1
C28A C -0.3080(15) -0.2277(8) -0.8727(6) 0.0177(9) Uani 0.499(5) 1 d PD . 1
C29A C -0.3567(12) -0.2425(7) -0.8237(7) 0.0177(9) Uani 0.499(5) 1 d PD . 1
H29A H -0.3053 -0.2517 -0.7901 0.021 Uiso 0.499(5) 1 calc PR . 1
C30A C -0.4785(11) -0.2433(7) -0.8252(6) 0.0177(9) Uani 0.499(5) 1 d PD . 1
H30A H -0.5105 -0.2529 -0.7918 0.021 Uiso 0.499(5) 1 calc PR . 1
N6B N -0.5573(13) -0.2529(6) -0.8683(7) 0.0177(9) Uani 0.501(5) 1 d P . 2
C26B C -0.5195(13) -0.3045(7) -0.8984(7) 0.0177(9) Uani 0.501(5) 1 d P . 2
H26B H -0.5779 -0.3408 -0.9187 0.021 Uiso 0.501(5) 1 calc PR . 2
C27B C -0.3991(13) -0.3060(7) -0.9006(7) 0.0177(9) Uani 0.501(5) 1 d P . 2
H27B H -0.3749 -0.3434 -0.9212 0.021 Uiso 0.501(5) 1 calc PR . 2
C28B C -0.3106(15) -0.2520(8) -0.8724(7) 0.0177(9) Uani 0.501(5) 1 d P . 2
C29B C -0.3530(13) -0.1996(7) -0.8411(7) 0.0177(9) Uani 0.501(5) 1 d P . 2
H29B H -0.2987 -0.1620 -0.8204 0.021 Uiso 0.501(5) 1 calc PR . 2
C30B C -0.4770(13) -0.2040(7) -0.8412(7) 0.0177(9) Uani 0.501(5) 1 d P . 2
H30B H -0.5047 -0.1681 -0.8195 0.021 Uiso 0.501(5) 1 calc PR . 2
N7A N 0.3902(14) 0.2424(6) 0.1221(7) 0.0202(10) Uani 0.477(6) 1 d PD . 1
C31A C 0.4762(12) 0.2925(8) 0.1534(7) 0.0202(10) Uani 0.477(6) 1 d PD . 1
H31A H 0.4507 0.3284 0.1765 0.024 Uiso 0.477(6) 1 calc PR . 1
C32A C 0.6016(12) 0.2942(7) 0.1537(7) 0.0202(10) Uani 0.477(6) 1 d PD . 1
H32A H 0.6590 0.3299 0.1775 0.024 Uiso 0.477(6) 1 calc PR . 1
C33A C 0.6403(15) 0.2422(6) 0.1180(8) 0.0202(10) Uani 0.477(6) 1 d PD . 1
C34A C 0.5521(12) 0.1902(7) 0.0869(7) 0.0202(10) Uani 0.477(6) 1 d PD . 1
H34A H 0.5758 0.1536 0.0641 0.024 Uiso 0.477(6) 1 calc PR . 1
C35A C 0.4301(12) 0.1914(7) 0.0888(7) 0.0202(10) Uani 0.477(6) 1 d PD . 1
H35A H 0.3719 0.1556 0.0663 0.024 Uiso 0.477(6) 1 calc PR . 1
N7B N 0.3973(12) 0.2672(7) 0.1193(6) 0.0202(10) Uani 0.523(6) 1 d P . 2
C31B C 0.4731(13) 0.2568(7) 0.1670(7) 0.0202(10) Uani 0.523(6) 1 d P . 2
H31B H 0.4401 0.2485 0.2007 0.024 Uiso 0.523(6) 1 calc PR . 2
C32B C 0.5972(13) 0.2574(7) 0.1702(7) 0.0202(10) Uani 0.523(6) 1 d P . 2
H32B H 0.6489 0.2499 0.2049 0.024 Uiso 0.523(6) 1 calc PR . 2
C33B C 0.6423(14) 0.2694(8) 0.1198(7) 0.0202(10) Uani 0.523(6) 1 d P . 2
C34B C 0.5665(13) 0.2844(7) 0.0729(7) 0.0202(10) Uani 0.523(6) 1 d P . 2
H34B H 0.5982 0.2961 0.0404 0.024 Uiso 0.523(6) 1 calc PR . 2
C35B C 0.4413(13) 0.2824(7) 0.0733(7) 0.0202(10) Uani 0.523(6) 1 d P . 2
H35B H 0.3882 0.2918 0.0405 0.024 Uiso 0.523(6) 1 calc PR . 2
N8 N 1.0134(6) 0.2479(3) 0.1074(3) 0.0191(13) Uani 1 1 d D . .
C36A C 0.9605(19) 0.2972(12) 0.1079(9) 0.0242(13) Uani 0.477(6) 1 d PD . 1
H36A H 1.0079 0.3333 0.1050 0.029 Uiso 0.477(6) 1 calc PR . 1
C37A C 0.8370(16) 0.2997(10) 0.1125(9) 0.0242(13) Uani 0.477(6) 1 d PD . 1
H37A H 0.8007 0.3357 0.1124 0.029 Uiso 0.477(6) 1 calc PR . 1
C38A C 0.772(2) 0.2440(7) 0.1172(11) 0.0242(13) Uani 0.477(6) 1 d PD . 1
C39A C 0.8251(14) 0.1892(9) 0.1116(9) 0.0242(13) Uani 0.477(6) 1 d PD . 1
H39A H 0.7798 0.1508 0.1104 0.029 Uiso 0.477(6) 1 calc PR . 1
C40A C 0.9499(15) 0.1953(10) 0.1079(9) 0.0242(13) Uani 0.477(6) 1 d PD . 1
H40A H 0.9897 0.1601 0.1058 0.029 Uiso 0.477(6) 1 calc PR . 1
C36B C 0.9620(19) 0.2947(13) 0.0946(8) 0.0242(13) Uani 0.523(6) 1 d P . 2
H36B H 1.0120 0.3246 0.0830 0.029 Uiso 0.523(6) 1 calc PR . 2
C37B C 0.8452(16) 0.3044(10) 0.0964(8) 0.0242(13) Uani 0.523(6) 1 d P . 2
H37B H 0.8138 0.3378 0.0841 0.029 Uiso 0.523(6) 1 calc PR . 2
C38B C 0.7748(19) 0.2629(9) 0.1172(11) 0.0242(13) Uani 0.523(6) 1 d P . 2
C39B C 0.8224(14) 0.2117(9) 0.1302(8) 0.0242(13) Uani 0.523(6) 1 d P . 2
H39B H 0.7742 0.1803 0.1408 0.029 Uiso 0.523(6) 1 calc PR . 2
C40B C 0.9439(15) 0.2090(9) 0.1269(8) 0.0242(13) Uani 0.523(6) 1 d P . 2
H40B H 0.9795 0.1768 0.1397 0.029 Uiso 0.523(6) 1 calc PR . 2
N9 N 0.1948(5) -0.4691(3) -0.2888(3) 0.0186(13) Uani 1 1 d D A .
C41 C 0.2892(7) -0.4681(4) -0.2425(4) 0.0232(17) Uani 1 1 d D . .
H41 H 0.3494 -0.4929 -0.2529 0.028 Uiso 1 1 calc R . .
C42 C 0.3044(7) -0.4335(4) -0.1812(4) 0.0230(17) Uani 1 1 d D A .
H42 H 0.3751 -0.4328 -0.1508 0.028 Uiso 1 1 calc R . .
C43 C 0.2133(6) -0.3993(4) -0.1645(4) 0.0231(17) Uani 1 1 d D . .
C44 C 0.1144(7) -0.4017(4) -0.2117(4) 0.0242(17) Uani 1 1 d D A .
H44 H 0.0500 -0.3796 -0.2021 0.029 Uiso 1 1 calc R . .
C45 C 0.1086(7) -0.4357(4) -0.2721(4) 0.0229(17) Uani 1 1 d D . .
H45 H 0.0405 -0.4356 -0.3037 0.028 Uiso 1 1 calc R A .
N10 N 0.2300(6) -0.2938(3) 0.0252(3) 0.0233(14) Uani 1 1 d D . .
C46A C 0.3082(14) -0.3349(8) 0.0101(7) 0.0250(11) Uani 0.490(7) 1 d PD A 1
H46A H 0.3663 -0.3406 0.0434 0.030 Uiso 0.490(7) 1 calc PR A 1
C47A C 0.3083(14) -0.3686(8) -0.0502(7) 0.0250(11) Uani 0.490(7) 1 d PD A 1
H47A H 0.3669 -0.3954 -0.0570 0.030 Uiso 0.490(7) 1 calc PR A 1
C48A C 0.222(3) -0.3636(18) -0.1018(12) 0.0250(11) Uani 0.490(7) 1 d PD A 1
C49A C 0.1461(14) -0.3190(8) -0.0862(7) 0.0250(11) Uani 0.490(7) 1 d PD A 1
H49A H 0.0874 -0.3121 -0.1186 0.030 Uiso 0.490(7) 1 calc PR A 1
C50A C 0.1554(14) -0.2858(8) -0.0255(6) 0.0250(11) Uani 0.490(7) 1 d PD A 1
H50A H 0.1057 -0.2545 -0.0182 0.030 Uiso 0.490(7) 1 calc PR A 1
C46B C 0.1428(14) -0.3417(8) -0.0023(7) 0.0250(11) Uani 0.510(7) 1 d P A 2
H46B H 0.0832 -0.3508 0.0205 0.030 Uiso 0.510(7) 1 calc PR A 2
C47B C 0.1331(14) -0.3792(8) -0.0620(7) 0.0250(11) Uani 0.510(7) 1 d P A 2
H47B H 0.0727 -0.4152 -0.0798 0.030 Uiso 0.510(7) 1 calc PR A 2
C48B C 0.217(3) -0.3613(18) -0.0942(12) 0.0250(11) Uani 0.510(7) 1 d P A 2
C49B C 0.3061(14) -0.3107(8) -0.0659(7) 0.0250(11) Uani 0.510(7) 1 d P A 2
H49B H 0.3668 -0.3001 -0.0875 0.030 Uiso 0.510(7) 1 calc PR A 2
C50B C 0.3074(14) -0.2763(8) -0.0076(7) 0.0250(11) Uani 0.510(7) 1 d P A 2
H50B H 0.3642 -0.2390 0.0104 0.030 Uiso 0.510(7) 1 calc PR A 2
N11 N 0.1781(5) 0.2026(3) 0.0188(3) 0.0201(13) Uani 1 1 d D . .
C51A C 0.1026(14) 0.1515(7) -0.0092(6) 0.0237(11) Uani 0.509(7) 1 d PD B 1
H51A H 0.0485 0.1370 0.0138 0.028 Uiso 0.509(7) 1 calc PR B 1
C52A C 0.0955(14) 0.1167(7) -0.0706(6) 0.0237(11) Uani 0.509(7) 1 d PD B 1
H52A H 0.0423 0.0782 -0.0889 0.028 Uiso 0.509(7) 1 calc PR B 1
C53A C 0.170(3) 0.1414(10) -0.1031(13) 0.0237(11) Uani 0.509(7) 1 d PD B 1
C54A C 0.2353(15) 0.2003(7) -0.0792(6) 0.0237(11) Uani 0.509(7) 1 d PD B 1
H54A H 0.2776 0.2205 -0.1034 0.028 Uiso 0.509(7) 1 calc PR B 1
C55A C 0.2341(14) 0.2281(7) -0.0167(6) 0.0237(11) Uani 0.509(7) 1 d PD B 1
H55A H 0.2778 0.2689 0.0016 0.028 Uiso 0.509(7) 1 calc PR B 1
C51B C 0.0995(15) 0.2083(8) -0.0283(7) 0.0237(11) Uani 0.491(7) 1 d P B 2
H51B H 0.0452 0.2372 -0.0198 0.028 Uiso 0.491(7) 1 calc PR B 2
C52B C 0.0896(15) 0.1744(8) -0.0911(8) 0.0237(11) Uani 0.491(7) 1 d P B 2
H52B H 0.0277 0.1808 -0.1224 0.028 Uiso 0.491(7) 1 calc PR B 2
C53B C 0.164(3) 0.1331(12) -0.1094(14) 0.0237(11) Uani 0.491(7) 1 d P B 2
C54B C 0.2592(15) 0.1272(8) -0.0550(7) 0.0237(11) Uani 0.491(7) 1 d P B 2
H54B H 0.3175 0.1003 -0.0625 0.028 Uiso 0.491(7) 1 calc PR B 2
C55B C 0.2600(15) 0.1607(8) 0.0045(8) 0.0237(11) Uani 0.491(7) 1 d P B 2
H55B H 0.3185 0.1558 0.0381 0.028 Uiso 0.491(7) 1 calc PR B 2
N12 N 0.1778(5) 0.0338(3) -0.2921(3) 0.0185(13) Uani 1 1 d D B .
C56 C 0.2761(7) 0.0742(4) -0.2556(3) 0.0229(17) Uani 1 1 d D . .
H56 H 0.3480 0.0796 -0.2715 0.027 Uiso 1 1 calc R . .
C57 C 0.2739(7) 0.1079(4) -0.1952(3) 0.0277(19) Uani 1 1 d D B .
H57 H 0.3450 0.1352 -0.1699 0.033 Uiso 1 1 calc R . .
C58 C 0.1695(7) 0.1024(4) -0.1711(4) 0.0240(17) Uani 1 1 d D . .
C59 C 0.0684(7) 0.0620(4) -0.2111(3) 0.0251(18) Uani 1 1 d D B .
H59 H -0.0057 0.0570 -0.1971 0.030 Uiso 1 1 calc R . .
C60 C 0.0743(6) 0.0293(4) -0.2706(3) 0.0188(15) Uani 1 1 d D . .
H60 H 0.0034 0.0028 -0.2972 0.023 Uiso 1 1 calc R B .
N13 N 0.1982(6) -0.0511(3) -0.4786(3) 0.0209(14) Uani 1 1 d D B .
C61 C 0.2569(7) -0.0209(4) -0.5108(3) 0.0218(16) Uani 1 1 d D . .
H61 H 0.2939 0.0210 -0.4911 0.026 Uiso 1 1 calc R . .
C62 C 0.2668(7) -0.0477(4) -0.5718(3) 0.0226(17) Uani 1 1 d D . .
H62 H 0.3065 -0.0235 -0.5937 0.027 Uiso 1 1 calc R . .
C63 C 0.2190(7) -0.1099(3) -0.6015(4) 0.0230(17) Uani 1 1 d D . .
C64 C 0.1591(9) -0.1407(4) -0.5668(4) 0.036(2) Uani 1 1 d D . .
H64 H 0.1263 -0.1834 -0.5837 0.043 Uiso 1 1 calc R . .
C65 C 0.1468(2) -0.10928(12) -0.50720(12) 0.034(2) Uani 1 1 d D . .
H65 H 0.0991 -0.1306 -0.4859 0.041 Uiso 1 1 calc R . .
C66A C 0.2380(2) -0.14162(12) -0.66423(12) 0.0220(8) Uani 0.583(7) 1 d PRD . 1
C67A C 0.2645(2) -0.20163(12) -0.67790(12) 0.0220(8) Uani 0.583(7) 1 d PRD . 1
H67A H 0.2707 -0.2232 -0.6466 0.026 Uiso 0.583(7) 1 d PR . 1
C68A C 0.2817(2) -0.23012(12) -0.73740(12) 0.0220(8) Uani 0.583(7) 1 d PRD . 1
H68A H 0.2998 -0.2711 -0.7467 0.026 Uiso 0.583(7) 1 calc PR . 1
N14A N 0.2726(2) -0.19862(12) -0.78323(12) 0.0220(8) Uani 0.583(7) 1 d PRD . 1
C69A C 0.2461(2) -0.13861(12) -0.76955(12) 0.0220(8) Uani 0.583(7) 1 d PRD . 1
H69A H 0.2399 -0.1171 -0.8009 0.026 Uiso 0.583(7) 1 calc PR . 1
C70A C 0.2289(2) -0.11012(12) -0.71005(12) 0.0220(8) Uani 0.583(7) 1 d PRD . 1
H70A H 0.2108 -0.0691 -0.7007 0.026 Uiso 0.583(7) 1 calc PR . 1
C66B C 0.2348(2) -0.13959(12) -0.66846(12) 0.0220(8) Uani 0.417(7) 1 d PR . 2
C67B C 0.1882(2) -0.20231(12) -0.69335(12) 0.0220(8) Uani 0.417(7) 1 d PR . 2
H67B H 0.1468 -0.2238 -0.6698 0.026 Uiso 0.417(7) 1 calc PR . 2
C68B C 0.2022(2) -0.23363(12) -0.75267(12) 0.0220(8) Uani 0.417(7) 1 d PR . 2
H68B H 0.1703 -0.2765 -0.7697 0.026 Uiso 0.417(7) 1 calc PR . 2
N14B N 0.2628(2) -0.20223(12) -0.78711(12) 0.0220(8) Uani 0.417(7) 1 d PR . 2
C69B C 0.3094(2) -0.13951(12) -0.76222(12) 0.0220(8) Uani 0.417(7) 1 d PR . 2
H69B H 0.3508 -0.1181 -0.7858 0.026 Uiso 0.417(7) 1 calc PR . 2
C70B C 0.2954(2) -0.10819(12) -0.70290(12) 0.0220(8) Uani 0.417(7) 1 d PR . 2
H70B H 0.3273 -0.0653 -0.6859 0.026 Uiso 0.417(7) 1 calc PR . 2
N15 N -0.4833(2) 0.43955(12) -0.11017(12) 0.0198(14) Uani 1 1 d RD . .
C71 C -0.5714(2) 0.40291(12) -0.15695(12) 0.0264(18) Uani 1 1 d RD . .
H71 H -0.5491 0.3726 -0.1888 0.032 Uiso 1 1 d R . .
C72 C -0.6934(2) 0.40769(12) -0.16091(12) 0.0262(18) Uani 1 1 d RD . .
H72 H -0.7524 0.3835 -0.1968 0.031 Uiso 1 1 calc R . .
C73 C -0.7298(7) 0.4477(3) -0.1125(3) 0.0183(15) Uani 1 1 d D . .
C74 C -0.6382(6) 0.4838(4) -0.0609(3) 0.0234(17) Uani 1 1 d D . .
H74 H -0.6584 0.5114 -0.0261 0.028 Uiso 1 1 calc R . .
C75 C -0.5167(3) 0.47765(16) -0.06279(14) 0.0223(17) Uani 1 1 d D . .
H75 H -0.4546 0.5020 -0.0284 0.027 Uiso 1 1 calc R . .
N16A N -1.1078(3) 0.45720(16) -0.11454(14) 0.0202(8) Uani 0.549(10) 1 d PRD . 1
C76A C -1.0243(3) 0.47019(16) -0.05775(14) 0.0202(8) Uani 0.549(10) 1 d PRD . 1
H76A H -1.0518 0.4784 -0.0194 0.024 Uiso 0.549(10) 1 d PR . 1
C77A C -0.9006(3) 0.47123(16) -0.05705(14) 0.0202(8) Uani 0.549(10) 1 d PRD . 1
H77A H -0.8436 0.4801 -0.0182 0.024 Uiso 0.549(10) 1 calc PR . 1
C78A C -0.8604(3) 0.45927(16) -0.11315(14) 0.0202(8) Uani 0.549(10) 1 d PRD . 1
C79A C -0.9439(3) 0.44627(16) -0.16994(14) 0.0202(8) Uani 0.549(10) 1 d PRD . 1
H79A H -0.9164 0.4381 -0.2083 0.024 Uiso 0.549(10) 1 calc PR . 1
C80A C -1.0676(3) 0.44524(16) -0.17065(14) 0.0202(8) Uani 0.549(10) 1 d PRD . 1
H80A H -1.1247 0.4364 -0.2095 0.024 Uiso 0.549(10) 1 calc PR . 1
N16B N -1.1084(3) 0.45305(16) -0.11178(14) 0.0202(8) Uani 0.451(10) 1 d PR . 2
C76B C -1.0296(3) 0.44710(16) -0.05943(14) 0.0202(8) Uani 0.451(10) 1 d PR . 2
H76B H -1.0594 0.4445 -0.0231 0.024 Uiso 0.451(10) 1 calc PR . 2
C77B C -0.9072(3) 0.44497(16) -0.06020(14) 0.0202(8) Uani 0.451(10) 1 d PR . 2
H77B H -0.8533 0.4409 -0.0244 0.024 Uiso 0.451(10) 1 calc PR . 2
C78B C -0.8635(3) 0.44878(16) -0.11331(14) 0.0202(8) Uani 0.451(10) 1 d PR . 2
C79B C -0.9423(3) 0.45473(16) -0.16566(14) 0.0202(8) Uani 0.451(10) 1 d PR . 2
H79B H -0.9125 0.4573 -0.2020 0.024 Uiso 0.451(10) 1 calc PR . 2
C80B C -1.0648(3) 0.45686(16) -0.16489(14) 0.0202(8) Uani 0.451(10) 1 d PR . 2
H80B H -1.1186 0.4609 -0.2007 0.024 Uiso 0.451(10) 1 calc PR . 2
N17A N -0.2927(6) 0.3494(3) -0.1147(3) 0.0239(15) Uani 1 1 d D . .
C81A C -0.3456(10) 0.3231(5) -0.0767(5) 0.048(3) Uani 1 1 d D . .
H81A H -0.3914 0.3461 -0.0502 0.057 Uiso 1 1 calc R . .
C82A C -0.3344(11) 0.2630(5) -0.0756(6) 0.053(3) Uani 1 1 d D . .
H82A H -0.3732 0.2453 -0.0485 0.064 Uiso 1 1 calc R . .
C83A C -0.2666(7) 0.2275(5) -0.1137(4) 0.030(2) Uani 1 1 d D . .
C84A C -0.2142(8) 0.2569(4) -0.1516(5) 0.034(2) Uani 1 1 d D . .
H84A H -0.1663 0.2358 -0.1782 0.041 Uiso 1 1 calc R . .
C85A C -0.2306(9) 0.3166(4) -0.1514(4) 0.034(2) Uani 1 1 d D . .
H85A H -0.1953 0.3349 -0.1791 0.040 Uiso 1 1 calc R . .
N18 N -0.2322(6) 0.0404(3) -0.1158(3) 0.0233(14) Uani 1 1 d D . .
C86 C -0.2382(9) 0.0815(4) -0.0629(4) 0.038(2) Uani 1 1 d D . .
H86 H -0.2365 0.0686 -0.0258 0.046 Uiso 1 1 calc R . .
C87 C -0.2471(10) 0.1433(4) -0.0605(4) 0.037(2) Uani 1 1 d D . .
H87 H -0.2496 0.1716 -0.0217 0.045 Uiso 1 1 calc R . .
C88 C -0.2524(7) 0.1640(4) -0.1136(3) 0.0242(17) Uani 1 1 d D . .
C89 C -0.2427(8) 0.1209(4) -0.1672(4) 0.030(2) Uani 1 1 d D . .
H89 H -0.2427 0.1327 -0.2048 0.036 Uiso 1 1 calc R . .
C90 C -0.2331(7) 0.0602(4) -0.1669(4) 0.0239(18) Uani 1 1 d D . .
H90 H -0.2268 0.0316 -0.2048 0.029 Uiso 1 1 calc R . .
N19 N -0.4273(6) -0.0582(3) -0.1237(3) 0.0210(14) Uani 1 1 d D . .
C91 C -0.4788(7) -0.0777(4) -0.0810(4) 0.0242(17) Uani 1 1 d D . .
H91 H -0.4294 -0.0921 -0.0506 0.029 Uiso 1 1 calc R . .
C92 C -0.6017(7) -0.0774(4) -0.0796(3) 0.0240(18) Uani 1 1 d D . .
H92 H -0.6344 -0.0905 -0.0481 0.029 Uiso 1 1 calc R . .
C93 C -0.6757(7) -0.0579(4) -0.1242(3) 0.0201(16) Uani 1 1 d D . .
C94 C -0.6232(7) -0.0400(4) -0.1694(4) 0.0270(18) Uani 1 1 d D . .
H94 H -0.6719 -0.0280 -0.2019 0.032 Uiso 1 1 calc R . .
C95 C -0.5004(7) -0.0395(4) -0.1669(4) 0.0250(18) Uani 1 1 d D . .
H95 H -0.4657 -0.0254 -0.1973 0.030 Uiso 1 1 calc R . .
N20 N -1.0542(6) -0.0527(3) -0.1223(3) 0.0222(14) Uani 1 1 d D . .
C96 C -1.0184(6) -0.0805(4) -0.1742(3) 0.0206(16) Uani 1 1 d D . .
H96 H -1.0791 -0.0998 -0.2112 0.025 Uiso 1 1 calc R . .
C97 C -0.8960(7) -0.0826(4) -0.1771(4) 0.0234(17) Uani 1 1 d D . .
H97 H -0.8744 -0.1016 -0.2155 0.028 Uiso 1 1 calc R . .
C98 C -0.8068(7) -0.0565(4) -0.1228(3) 0.0240(17) Uani 1 1 d D . .
C99 C -0.8428(7) -0.0302(5) -0.0682(4) 0.033(2) Uani 1 1 d D . .
H99 H -0.7842 -0.0132 -0.0300 0.039 Uiso 1 1 calc R . .
C100 C -0.9667(7) -0.0290(4) -0.0699(4) 0.029(2) Uani 1 1 d D . .
H100 H -0.9904 -0.0105 -0.0320 0.035 Uiso 1 1 calc R . .
N21 N 0.1899(5) 0.0821(3) -0.3970(3) 0.0140(12) Uani 1 1 d D B .
C101 C 0.0854(7) 0.1067(4) -0.3964(4) 0.0239(17) Uani 1 1 d D . .
H101 H 0.0117 0.0804 -0.3994 0.029 Uiso 1 1 calc R . .
C102 C 0.0824(7) 0.1693(4) -0.3916(4) 0.0219(16) Uani 1 1 d D . .
H102 H 0.0078 0.1851 -0.3915 0.026 Uiso 1 1 calc R . .
C103 C 0.1906(6) 0.2086(3) -0.3868(4) 0.0202(16) Uani 1 1 d D . .
C104 C 0.2978(7) 0.1830(3) -0.3887(3) 0.0193(16) Uani 1 1 d D . .
H104 H 0.3722 0.2079 -0.3874 0.023 Uiso 1 1 calc R . .
C105 C 0.2932(6) 0.1204(3) -0.3926(3) 0.0186(16) Uani 1 1 d D . .
H105 H 0.3670 0.1037 -0.3922 0.022 Uiso 1 1 calc R . .
N22 N 0.1983(5) 0.4017(3) -0.3774(3) 0.0181(13) Uani 1 1 d D . .
C106 C 0.2748(6) 0.3673(4) -0.4069(4) 0.0214(16) Uani 1 1 d D . .
H106 H 0.3310 0.3871 -0.4255 0.026 Uiso 1 1 calc R . .
C107 C 0.2742(6) 0.3059(4) -0.4109(4) 0.0230(17) Uani 1 1 d D . .
H107 H 0.3283 0.2840 -0.4325 0.028 Uiso 1 1 calc R . .
C108 C 0.1943(6) 0.2751(4) -0.3834(3) 0.0189(16) Uani 1 1 d D . .
C109 C 0.1176(6) 0.3116(3) -0.3514(3) 0.0180(15) Uani 1 1 d D . .
H109 H 0.0622 0.2932 -0.3315 0.022 Uiso 1 1 calc R . .
C110 C 0.1229(7) 0.3731(4) -0.3491(4) 0.0237(17) Uani 1 1 d D . .
H110 H 0.0716 0.3965 -0.3267 0.028 Uiso 1 1 calc R . .
N23 N 0.1885(5) -0.0972(3) -0.3678(3) 0.0200(14) Uani 1 1 d D B .
C111 C 0.2855(7) -0.1260(4) -0.3769(4) 0.0257(18) Uani 1 1 d D . .
H111 H 0.3578 -0.1024 -0.3803 0.031 Uiso 1 1 calc R . .
C112 C 0.2838(7) -0.1887(3) -0.3816(4) 0.0276(19) Uani 1 1 d D . .
H112 H 0.3528 -0.2073 -0.3900 0.033 Uiso 1 1 calc R . .
C113 C 0.1809(6) -0.2246(4) -0.3740(4) 0.0240(17) Uani 1 1 d D . .
C114 C 0.0818(7) -0.1940(3) -0.3636(4) 0.0222(17) Uani 1 1 d D . .
H114 H 0.0096 -0.2158 -0.3580 0.027 Uiso 1 1 calc R . .
C115 C 0.0894(7) -0.1316(4) -0.3613(3) 0.0195(16) Uani 1 1 d D . .
H115 H 0.0204 -0.1122 -0.3548 0.023 Uiso 1 1 calc R . .
N24 N 0.1839(5) -0.4170(3) -0.3928(3) 0.0174(13) Uani 1 1 d D A .
C116 C 0.0788(7) -0.3955(4) -0.4081(4) 0.0210(16) Uani 1 1 d D . .
H116 H 0.0055 -0.4247 -0.4241 0.025 Uiso 1 1 calc R . .
C117 C 0.0712(6) -0.3336(3) -0.4020(3) 0.0194(16) Uani 1 1 d D . .
H117 H -0.0053 -0.3207 -0.4126 0.023 Uiso 1 1 calc R . .
C118 C 0.1789(6) -0.2903(4) -0.3797(4) 0.0186(16) Uani 1 1 d D . .
C119 C 0.2888(6) -0.3124(4) -0.3658(4) 0.0240(17) Uani 1 1 d D . .
H119 H 0.3639 -0.2846 -0.3530 0.029 Uiso 1 1 calc R . .
C120 C 0.2880(6) -0.3751(3) -0.3705(4) 0.0201(16) Uani 1 1 d D . .
H120 H 0.3625 -0.3889 -0.3577 0.024 Uiso 1 1 calc R . .
N25 N -0.2507(5) -0.1489(3) -0.1224(3) 0.0234(14) Uani 1 1 d D . .
C121 C -0.1743(8) -0.1675(4) -0.0794(4) 0.0254(17) Uani 1 1 d D . .
H121 H -0.1139 -0.1369 -0.0490 0.030 Uiso 1 1 calc R . .
C122 C -0.1794(8) -0.2280(4) -0.0773(4) 0.031(2) Uani 1 1 d D . .
H122 H -0.1224 -0.2385 -0.0467 0.037 Uiso 1 1 calc R . .
C123 C -0.2685(7) -0.2737(4) -0.1201(3) 0.0260(18) Uani 1 1 d D . .
C124 C -0.3459(8) -0.2554(4) -0.1643(4) 0.0277(18) Uani 1 1 d D . .
H124 H -0.4074 -0.2854 -0.1948 0.033 Uiso 1 1 calc R . .
C125 C -0.3351(7) -0.1946(4) -0.1649(4) 0.0275(18) Uani 1 1 d D . .
H125 H -0.3891 -0.1838 -0.1965 0.033 Uiso 1 1 calc R . .
N26 N -0.2909(6) -0.4633(3) -0.1137(3) 0.0208(14) Uani 1 1 d D . .
C126 C -0.3206(7) -0.4481(4) -0.1685(3) 0.0240(17) Uani 1 1 d D . .
H126 H -0.3471 -0.4808 -0.2063 0.029 Uiso 1 1 calc R . .
C127 C -0.3145(8) -0.3881(4) -0.1723(4) 0.0296(19) Uani 1 1 d D . .
H127 H -0.3365 -0.3802 -0.2120 0.036 Uiso 1 1 calc R . .
C128 C -0.2756(7) -0.3382(4) -0.1175(3) 0.0239(17) Uani 1 1 d D . .
C129 C -0.2473(9) -0.3553(4) -0.0613(4) 0.033(2) Uani 1 1 d D . .
H129 H -0.2227 -0.3239 -0.0225 0.039 Uiso 1 1 calc R . .
C130 C -0.2547(8) -0.4167(4) -0.0616(4) 0.0307(19) Uani 1 1 d D . .
H130 H -0.2330 -0.4261 -0.0227 0.037 Uiso 1 1 calc R . .
N27 N 0.5895(6) 0.5162(3) 0.3924(3) 0.0245(15) Uani 1 1 d D . .
C131 C 0.6289(8) 0.4987(4) 0.4447(4) 0.0275(19) Uani 1 1 d D . .
H131 H 0.6545 0.5300 0.4835 0.033 Uiso 1 1 calc R . .
C132 C 0.6345(8) 0.4382(4) 0.4451(4) 0.0284(19) Uani 1 1 d D . .
H132 H 0.6612 0.4284 0.4834 0.034 Uiso 1 1 calc R . .
C133 C 0.6000(7) 0.3912(5) 0.3882(3) 0.0269(19) Uani 1 1 d D . .
C134 C 0.5584(8) 0.4093(4) 0.3334(4) 0.0294(19) Uani 1 1 d D . .
H134 H 0.5340 0.3792 0.2937 0.035 Uiso 1 1 calc R . .
C135 C 0.5536(7) 0.4712(4) 0.3381(4) 0.0273(18) Uani 1 1 d D . .
H135 H 0.5235 0.4825 0.3010 0.033 Uiso 1 1 calc R . .
N28 N 0.6054(5) 0.2004(3) 0.3795(3) 0.0231(15) Uani 1 1 d D . .
C136 C 0.5135(8) 0.2179(4) 0.3446(4) 0.0305(19) Uani 1 1 d D . .
H136 H 0.4493 0.1869 0.3177 0.037 Uiso 1 1 calc R . .
C137 C 0.5084(8) 0.2791(4) 0.3462(4) 0.030(2) Uani 1 1 d D . .
H137 H 0.4411 0.2894 0.3211 0.036 Uiso 1 1 calc R . .
C138 C 0.6020(7) 0.3257(4) 0.3845(3) 0.0263(18) Uani 1 1 d D . .
C139 C 0.6982(7) 0.3059(4) 0.4199(4) 0.0263(18) Uani 1 1 d D . .
H139 H 0.7651 0.3353 0.4468 0.032 Uiso 1 1 calc R . .
C140 C 0.6944(7) 0.2443(4) 0.4155(3) 0.0221(17) Uani 1 1 d D . .
H140 H 0.7603 0.2323 0.4399 0.027 Uiso 1 1 calc R . .
N29 N 0.7840(5) 0.1080(3) 0.3817(3) 0.0208(14) Uani 1 1 d D . .
C141 C 0.8536(7) 0.0865(4) 0.4241(4) 0.0242(17) Uani 1 1 d D . .
H141 H 0.8169 0.0732 0.4544 0.029 Uiso 1 1 calc R . .
C142 C 0.9758(6) 0.0829(4) 0.4260(4) 0.0213(16) Uani 1 1 d D . .
H142 H 1.0226 0.0693 0.4579 0.026 Uiso 1 1 calc R . .
C143 C 1.0282(7) 0.0996(4) 0.3801(3) 0.0211(16) Uani 1 1 d D . .
C144 C 0.9580(7) 0.1206(4) 0.3355(4) 0.0260(18) Uani 1 1 d D . .
H144 H 0.9919 0.1325 0.3037 0.031 Uiso 1 1 calc R . .
C145 C 0.8351(7) 0.1242(4) 0.3380(4) 0.0259(18) Uani 1 1 d D . .
H145 H 0.7868 0.1389 0.3074 0.031 Uiso 1 1 calc R . .
N30 N 1.4104(6) 0.1009(3) 0.3811(3) 0.0258(16) Uani 1 1 d D . .
C146 C 1.3233(7) 0.0750(4) 0.3289(3) 0.0262(19) Uani 1 1 d D . .
H146 H 1.3483 0.0571 0.2911 0.031 Uiso 1 1 calc R . .
C147 C 1.2004(7) 0.0728(4) 0.3267(3) 0.0250(18) Uani 1 1 d D . .
H147 H 1.1433 0.0539 0.2882 0.030 Uiso 1 1 calc R . .
C148 C 1.1596(7) 0.0981(3) 0.3807(3) 0.0182(15) Uani 1 1 d D . .
C149 C 1.2491(6) 0.1240(4) 0.4352(3) 0.0255(18) Uani 1 1 d D . .
H149 H 1.2264 0.1415 0.4737 0.031 Uiso 1 1 calc R . .
C150 C 1.3710(7) 0.1242(4) 0.4332(3) 0.0252(18) Uani 1 1 d D . .
H150 H 1.4300 0.1419 0.4712 0.030 Uiso 1 1 calc R . .
N31 N 0.7805(6) 0.6129(3) 0.3921(3) 0.0256(15) Uani 1 1 d D . .
C151 C 0.8147(7) 0.5707(4) 0.3472(4) 0.031(2) Uani 1 1 d D . .
H151 H 0.7531 0.5421 0.3155 0.037 Uiso 1 1 calc R . .
C152 C 0.9345(7) 0.5670(5) 0.3453(4) 0.036(2) Uani 1 1 d D . .
H152 H 0.9551 0.5367 0.3127 0.043 Uiso 1 1 calc R . .
C153 C 1.0244(7) 0.6076(4) 0.3908(3) 0.0231(18) Uani 1 1 d D . .
C154 C 0.9905(7) 0.6521(4) 0.4373(4) 0.0262(18) Uani 1 1 d D . .
H154 H 1.0509 0.6812 0.4692 0.031 Uiso 1 1 calc R . .
C155 C 0.8691(7) 0.6533(4) 0.4365(3) 0.0242(17) Uani 1 1 d D . .
H155 H 0.8465 0.6837 0.4682 0.029 Uiso 1 1 calc R . .
N32 N 1.4047(6) 0.6010(3) 0.3905(3) 0.0243(15) Uani 1 1 d D . .
C156 C 1.3622(7) 0.6091(5) 0.4438(4) 0.0290(19) Uani 1 1 d D . .
H156 H 1.4183 0.6122 0.4817 0.035 Uiso 1 1 calc R . .
C157 C 1.2414(6) 0.6130(4) 0.4466(4) 0.0213(17) Uani 1 1 d D . .
H157 H 1.2170 0.6211 0.4858 0.026 Uiso 1 1 calc R . .
C158 C 1.1566(6) 0.6049(4) 0.3910(3) 0.0212(16) Uani 1 1 d D . .
C159 C 1.1989(7) 0.5943(4) 0.3352(4) 0.030(2) Uani 1 1 d D . .
H159 H 1.1443 0.5884 0.2961 0.036 Uiso 1 1 calc R . .
C160 C 1.3212(6) 0.5926(4) 0.3380(4) 0.0259(18) Uani 1 1 d D . .
H160 H 1.3483 0.5849 0.2995 0.031 Uiso 1 1 calc R . .
Ni1 Ni -0.24053(11) -0.05503(6) -0.12112(6) 0.0191(3) Uani 1 1 d . . .
Ni2 Ni 0.25298(11) -0.24624(6) -0.88046(6) 0.0182(3) Uani 1 1 d . . .
Ni3 Ni -0.29652(11) 0.44300(6) -0.11335(6) 0.0180(3) Uani 1 1 d . . .
Ni4 Ni 0.59768(11) 0.10659(7) 0.37998(6) 0.0209(3) Uani 1 1 d . . .
Ni5 Ni 0.59348(11) 0.61002(7) 0.39293(6) 0.0215(3) Uani 1 1 d . . .
Ni6 Ni 0.18788(11) -0.00952(6) -0.38584(5) 0.0147(3) Uani 1 1 d . . .
Ni7 Ni 0.18867(11) -0.50866(6) -0.38508(6) 0.0156(3) Uani 1 1 d . . .
Ni8 Ni 0.20471(11) 0.25022(6) 0.11342(6) 0.0179(3) Uani 1 1 d D . .
O1 O -0.2565(5) 0.4645(3) -0.0163(2) 0.0208(11) Uani 1 1 d . . .
O2 O -0.3362(4) 0.4141(2) -0.2102(2) 0.0190(11) Uani 1 1 d . . .
O3 O 0.3727(4) 0.0041(2) -0.3633(2) 0.0162(10) Uani 1 1 d . B .
O4 O 0.3728(4) -0.4913(2) -0.3653(2) 0.0188(11) Uani 1 1 d . A .
O5 O 0.0048(5) -0.5288(2) -0.4034(2) 0.0169(11) Uani 1 1 d . A .
O6 O -0.3661(5) -0.3618(3) -0.5113(3) 0.0237(12) Uani 1 1 d . . .
O7 O 0.7718(5) 0.1407(3) -0.4003(3) 0.0246(12) Uani 1 1 d . B .
O8 O 0.6453(5) 0.1386(3) 0.4768(2) 0.0212(12) Uani 1 1 d . . .
O9 O -0.2082(5) -0.0351(3) -0.0257(2) 0.0218(11) Uani 1 1 d D . .
O10 O -0.4717(5) -0.3095(3) -0.4204(3) 0.0309(14) Uani 1 1 d . . .
O11 O -0.2458(5) -0.3469(3) -0.3852(3) 0.0258(12) Uani 1 1 d . A .
O12 O 0.7045(5) 0.3453(3) -0.3293(3) 0.0255(12) Uani 1 1 d . . .
O13 O 0.7475(5) 0.2577(2) -0.4374(2) 0.0211(11) Uani 1 1 d . . .
O14 O 0.5923(5) 0.0371(3) -0.4010(3) 0.0285(13) Uani 1 1 d . B .
O15A O 0.6507(18) 0.4327(8) 0.0834(8) 0.0265(8) Uani 0.4879(16) 1 d P . 1
O15B O 0.6678(17) 0.4427(8) 0.0924(7) 0.0265(8) Uani 0.5121(16) 1 d P . 2
O16A O -0.3222(8) -0.0537(4) 0.0755(4) 0.0423(9) Uani 0.821(4) 1 d PU . 1
O17 O -0.2375(5) -0.1263(3) -0.3383(3) 0.0278(13) Uani 1 1 d . . .
O18 O -0.4330(5) -0.1584(3) -0.4372(3) 0.0324(14) Uani 1 1 d . . .
O19 O -0.2634(5) -0.2395(3) -0.4383(3) 0.0270(12) Uani 1 1 d . . .
O20 O 0.0043(5) -0.0306(2) -0.4142(2) 0.0207(11) Uani 1 1 d . B .
O21 O -0.2039(5) 0.0146(3) -0.4575(3) 0.0255(12) Uani 1 1 d . . .
O22 O 0.2012(6) 0.1710(3) 0.1374(3) 0.0356(15) Uani 1 1 d D . .
O23A O 0.1677(11) 0.4429(7) 0.0903(6) 0.0250(8) Uani 0.4879(16) 1 d P . 1
O23B O 0.1264(10) 0.4445(6) 0.0769(6) 0.0250(8) Uani 0.5121(16) 1 d P . 2
O24 O 0.5538(5) 0.3211(3) -0.4452(3) 0.0274(13) Uani 1 1 d . . .
O25 O 0.5573(5) 0.0809(3) 0.2827(3) 0.0273(13) Uani 1 1 d . . .
O26 O -0.2219(5) -0.6103(3) -0.4292(2) 0.0228(12) Uani 1 1 d . . .
O27 O 0.5775(5) -0.0420(3) -0.3127(3) 0.0314(14) Uani 1 1 d . B .
O28 O 0.5468(5) 0.1803(3) -0.4248(3) 0.0270(13) Uani 1 1 d . . .
O29 O -0.0898(5) -0.0633(3) -0.5377(3) 0.0264(12) Uani 1 1 d . B .
O30A O 0.5699(7) 0.0406(4) 0.1516(3) 0.0288(17) Uani 0.821(4) 1 d PDU . 1
O31 O 0.3906(6) 0.1189(3) 0.1974(3) 0.0355(15) Uani 1 1 d D . .
O30B O 0.573(6) 0.0627(12) 0.1383(19) 0.075(16) Uiso 0.179(4) 1 d PDU . 2
O32A O 0.2728(12) -0.4334(7) -0.9293(6) 0.0265(8) Uani 0.4879(16) 1 d P . 1
O32B O 0.3154(11) -0.4349(6) -0.9162(6) 0.0265(8) Uani 0.5121(16) 1 d P . 2
O33 O 0.5591(5) 0.5875(3) 0.2967(3) 0.0325(15) Uani 1 1 d . . .
O34A O 0.3806(11) 0.6027(6) 0.1996(6) 0.0250(8) Uani 0.4879(16) 1 d P . 1
O34B O 0.4246(10) 0.6274(6) 0.2078(5) 0.0250(8) Uani 0.5121(16) 1 d P . 2
O35 O -0.2129(5) -0.1199(3) -0.4635(3) 0.0293(13) Uani 1 1 d . B .
O36A O 0.5840(8) -0.0737(5) 0.1742(4) 0.0423(9) Uani 0.821(4) 1 d PU . 1
O37 O -0.5196(5) 0.3346(3) -0.2919(3) 0.0356(16) Uani 1 1 d . . .
O38 O 0.4208(6) -0.0693(3) 0.0705(3) 0.0381(16) Uani 1 1 d . . .
O39 O 0.5472(6) -0.1604(3) -0.2959(3) 0.0324(14) Uani 1 1 d . B .
O40 O -0.1934(5) -0.4693(3) -0.3880(3) 0.0292(13) Uani 1 1 d . A .
O41 O 0.7237(4) -0.0768(3) -0.2166(2) 0.0199(11) Uani 1 1 d . . .
O42A O 0.1338(7) 0.0608(4) 0.1739(4) 0.0366(19) Uani 0.821(4) 1 d PU . 1
O43 O -0.1466(5) -0.3748(3) -0.2784(3) 0.0282(13) Uani 1 1 d . A .
O44 O 0.6157(5) -0.4262(3) -0.3279(3) 0.0268(13) Uani 1 1 d . . .
O45 O 0.8246(5) 0.0591(3) -0.3296(3) 0.0347(15) Uani 1 1 d . B .
O46 O 0.5548(6) -0.5532(3) -0.3155(3) 0.0321(14) Uani 1 1 d . . .
O47 O 0.5335(5) -0.5313(3) -0.4330(3) 0.0333(14) Uani 1 1 d . A .
O48 O 0.2358(6) -0.3277(3) -0.8599(3) 0.0300(14) Uani 1 1 d . . .
O49A O 0.1095(11) 0.5581(6) 0.1538(6) 0.0250(8) Uani 0.4879(16) 1 d P . 1
O49B O 0.1634(11) 0.5623(6) 0.1697(5) 0.0250(8) Uani 0.5121(16) 1 d P . 2
O50A O 0.0371(8) -0.0417(4) 0.2008(4) 0.0423(9) Uani 0.821(4) 1 d PU . 1
O51 O -0.1024(5) -0.5390(3) -0.3097(3) 0.0283(13) Uani 1 1 d . A .
O52A O 0.5986(11) 0.5443(6) 0.1797(6) 0.0250(8) Uani 0.4879(16) 1 d P . 1
O52B O 0.5524(10) 0.5257(6) 0.1624(6) 0.0250(8) Uani 0.5121(16) 1 d P . 2
O53 O 0.5493(5) 0.0820(4) -0.2794(3) 0.0458(19) Uani 1 1 d . B .
O54 O 0.2234(7) 0.3318(3) 0.0925(3) 0.0374(16) Uani 1 1 d . . .
O55A O -0.1820(8) 0.0582(4) 0.0789(4) 0.0423(9) Uani 0.821(4) 1 d P . 1
O56A O -0.0536(7) -0.0401(4) 0.0864(4) 0.041(2) Uani 0.821(4) 1 d PU . 1
O57A O 0.6374(9) 0.1663(5) 0.2279(4) 0.0423(9) Uani 0.821(4) 1 d PU . 1
O57B O 0.665(3) 0.1449(14) 0.2275(13) 0.011(6) Uiso 0.179(4) 1 d PU . 2
O58A O 0.1951(8) -0.1299(4) 0.0012(4) 0.0423(9) Uani 0.821(4) 1 d PU . 1
O59A O -0.2267(12) 0.5489(7) 0.0910(6) 0.026(3) Uani 0.4879(16) 1 d P . 1
O59B O -0.2822(13) 0.5614(6) 0.0745(6) 0.025(3) Uani 0.5121(16) 1 d P . 2
O60A O 0.0664(14) 0.4507(7) 0.1928(8) 0.0265(8) Uani 0.4879(16) 1 d P . 1
O60B O 0.0446(13) 0.4641(6) 0.1917(7) 0.0265(8) Uani 0.5121(16) 1 d P . 2
O61A O 0.2570(8) 0.0616(4) 0.0767(4) 0.0423(9) Uani 0.821(4) 1 d P . 1
O62A O 0.1945(9) -0.0569(4) 0.1238(6) 0.061(3) Uani 0.821(4) 1 d PDU . 1
O63A O 0.6505(11) 0.4421(6) 0.2121(5) 0.0265(8) Uani 0.4879(16) 1 d P . 1
O63B O 0.5401(10) 0.4087(5) 0.1794(5) 0.0265(8) Uani 0.5121(16) 1 d P . 2
O64A O -0.0837(10) 0.4557(6) 0.0882(5) 0.0250(8) Uani 0.4879(16) 1 d P . 1
O64B O -0.0763(9) 0.5088(5) 0.0975(5) 0.0250(8) Uani 0.5121(16) 1 d P . 2
O65A O 0.6210(11) 0.6715(6) 0.2318(5) 0.0265(8) Uani 0.4879(16) 1 d P . 1
O65B O 0.6835(10) 0.6417(5) 0.2302(5) 0.0265(8) Uani 0.5121(16) 1 d P . 2
O67A O 0.4329(10) 0.4293(6) 0.1325(5) 0.0250(8) Uani 0.4879(16) 1 d P . 1
O67B O 0.3865(9) 0.4238(5) 0.0758(5) 0.0250(8) Uani 0.5121(16) 1 d P . 2
O68A O 0.3008(11) 0.3777(5) 0.0080(5) 0.0265(8) Uani 0.4879(16) 1 d P . 1
O68B O 0.1906(10) 0.3603(5) -0.0221(5) 0.0265(8) Uani 0.5121(16) 1 d P . 2
O69 O 0.2774(7) -0.1646(3) -0.8993(3) 0.0400(17) Uani 1 1 d . . .
V1 V -0.12786(11) -0.53766(6) -0.38186(6) 0.0177(3) Uani 1 1 d . . .
V2 V -0.34130(12) -0.31489(6) -0.43947(6) 0.0205(3) Uani 1 1 d . . .
V3 V 0.51737(11) -0.50166(6) -0.36269(6) 0.0186(3) Uani 1 1 d . . .
V4 V -0.28907(12) -0.16120(6) -0.42073(6) 0.0210(3) Uani 1 1 d . . .
V5 V 0.52322(11) 0.02101(7) -0.33776(6) 0.0206(3) Uani 1 1 d . . .
V6 V 0.67473(11) 0.17867(6) -0.44828(6) 0.0174(3) Uani 1 1 d . . .
V7 V 0.74651(11) 0.06317(7) -0.39590(6) 0.0214(3) Uani 1 1 d . . .
V8 V 0.64801(12) -0.10295(7) -0.29158(6) 0.0210(3) Uani 1 1 d . . .
V9A V 0.5444(3) 0.10433(18) 0.21665(16) 0.0259(7) Uani 0.821(4) 1 d PD . 1
V10 V -0.12340(11) -0.05097(6) -0.46966(6) 0.0189(3) Uani 1 1 d . . .
V11 V -0.24159(11) -0.40324(6) -0.34443(6) 0.0197(3) Uani 1 1 d . . .
V12A V -0.2320(3) 0.47512(14) 0.05998(17) 0.0184(2) Uani 0.4879(16) 1 d P . 1
V12B V -0.2368(3) 0.49488(14) 0.06139(16) 0.0184(2) Uani 0.5121(16) 1 d P . 2
V13 V 0.69314(11) 0.32823(6) -0.41164(6) 0.0194(3) Uani 1 1 d . . .
V14A V -0.19247(16) -0.01622(12) 0.05282(9) 0.0172(4) Uani 0.821(4) 1 d P . 1
V15A V 0.5634(2) -0.04030(17) 0.11814(11) 0.0268(5) Uani 0.821(4) 1 d PD . 1
V16A V 0.07588(16) -0.01756(9) 0.14430(11) 0.0275(5) Uani 0.821(4) 1 d PD . 1
V17A V 0.0657(4) 0.47703(15) 0.1331(2) 0.0184(2) Uani 0.4879(16) 1 d P . 1
V17B V 0.0633(4) 0.49252(14) 0.1347(2) 0.0184(2) Uani 0.5121(16) 1 d P . 2
V18A V 0.24598(19) 0.10371(9) 0.14464(9) 0.0309(5) Uani 0.821(4) 1 d P . 1
V19A V 0.5386(3) 0.60595(18) 0.22846(18) 0.0184(2) Uani 0.4879(16) 1 d P . 1
V19B V 0.5608(3) 0.59511(17) 0.22543(17) 0.0184(2) Uani 0.5121(16) 1 d P . 2
V20 V -0.40278(11) 0.38444(6) -0.28606(6) 0.0187(3) Uani 1 1 d . . .
V21A V 0.2485(6) -0.4007(5) -0.8604(5) 0.0206(15) Uani 0.4879(16) 1 d P . 1
V21B V 0.2866(6) -0.3935(4) -0.8530(4) 0.0168(13) Uani 0.5121(16) 1 d P . 2
V22A V 0.27083(19) -0.10523(11) 0.07122(15) 0.0282(5) Uani 0.821(4) 1 d P . 1
V23A V 0.2869(3) 0.39507(13) 0.08047(13) 0.0184(2) Uani 0.4879(16) 1 d P . 1
V23B V 0.2271(2) 0.38982(13) 0.05356(12) 0.0184(2) Uani 0.5121(16) 1 d P . 2
V24A V 0.5878(2) 0.46456(13) 0.15383(13) 0.0184(2) Uani 0.4879(16) 1 d P . 1
V24B V 0.5312(2) 0.44637(13) 0.12538(12) 0.0184(2) Uani 0.5121(16) 1 d P . 2
OW1 O 0.9162(7) 0.8661(4) 0.3308(3) 0.053(2) Uani 1 1 d . . .
OW2 O 0.8229(14) 0.9111(8) 0.2397(7) 0.048(4) Uiso 0.499(5) 1 d P . 1
O2B O 0.846(2) 0.9461(11) 0.2482(11) 0.082(6) Uiso 0.501(5) 1 d P . 2
OW3 O 0.8664(13) 0.2622(7) -0.2872(7) 0.044(3) Uiso 0.50 1 d P C 1
O3B O 0.9149(17) 0.2961(9) -0.2691(9) 0.062(4) Uiso 0.50 1 d P D 2
OW4 O -0.0321(12) -0.2628(6) -0.6638(6) 0.052(3) Uiso 0.583(7) 1 d P . 1
O4B O -0.1175(19) -0.2587(10) -0.7178(10) 0.062(5) Uiso 0.417(7) 1 d P . 2
OW5 O -0.5389(13) 0.2203(7) -0.2410(6) 0.043(3) Uiso 0.50 1 d P . .
OW6 O -0.0506(12) 0.6261(6) 0.2308(6) 0.039(3) Uiso 0.50 1 d P . .
OW7 O -0.6363(13) 0.2844(7) -0.0768(7) 0.045(4) Uiso 0.491(7) 1 d P B 2
OW8 O -0.1222(12) 0.3986(6) 0.2555(6) 0.039(3) Uiso 0.50 1 d P . .
OW9 O -0.0259(13) 0.1805(7) -0.2513(7) 0.047(3) Uiso 0.50 1 d P . .
OW10 O -0.4452(11) 0.6050(6) 0.0563(5) 0.030(3) Uiso 0.499(5) 1 d P . 1
OW11 O 1.2227(17) 0.2400(9) -0.2133(9) 0.068(5) Uiso 0.50 1 d P . .
OW12 O -0.9362(15) 0.3096(8) -0.1518(8) 0.063(4) Uiso 0.549(10) 1 d P . 1
OW13 O -0.1529(15) 0.2778(8) 0.2905(8) 0.055(4) Uiso 0.50 1 d P . .
V14B V -0.1936(12) -0.0402(7) 0.0441(6) 0.035(4) Uiso 0.179(4) 1 d PD . 2
O55B O -0.184(4) -0.1139(16) 0.043(2) 0.059(12) Uiso 0.179(4) 1 d PD . 2
O16B O -0.330(3) -0.0174(19) 0.0641(18) 0.039(8) Uiso 0.179(4) 1 d PDU . 2
O56B O -0.053(2) 0.0032(16) 0.0923(15) 0.029(7) Uiso 0.179(4) 1 d PDU . 2
V16B V 0.0913(9) -0.0238(5) 0.1172(6) 0.029(3) Uiso 0.179(4) 1 d PD . 2
O62B O 0.152(4) -0.066(2) 0.0601(17) 0.056(10) Uiso 0.179(4) 1 d PDU . 2
O50B O 0.149(3) -0.0380(18) 0.1854(15) 0.040(9) Uiso 0.179(4) 1 d PDU . 2
V18B V 0.2383(6) 0.1277(4) 0.1833(4) 0.016(2) Uiso 0.179(4) 1 d PD . 2
O42B O 0.137(4) 0.0564(15) 0.128(2) 0.061(11) Uiso 0.179(4) 1 d PDU . 2
V22B V 0.2647(9) -0.1198(5) 0.0478(5) 0.018(3) Uiso 0.179(4) 1 d P . 2
V15B V 0.5695(11) -0.0184(5) 0.1191(6) 0.017(3) Uiso 0.179(4) 1 d PD . 2
V9B V 0.5311(17) 0.0894(7) 0.2154(9) 0.024(4) Uiso 0.179(4) 1 d PD . 2
O61B O 0.214(5) 0.157(3) 0.2544(19) 0.084(17) Uiso 0.179(4) 1 d PD . 2
O36B O 0.616(3) -0.0472(15) 0.1759(14) 0.018(6) Uiso 0.179(4) 1 d PU . 2
O58B O 0.221(2) -0.1533(12) -0.0215(11) 0.006(5) Uiso 0.179(4) 1 d PU . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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
C1A N1A C5A 119.6(16) . .
C1A N1A Ni8 122.9(12) . .
C5A N1A Ni8 115.7(11) . .
N1A C1A C2A 123.3(15) . .
C1A C2A C3A 117.2(15) . .
C4A C3A C2A 120.1(19) . .
C4A C3A C8A 119.0(14) . .
C2A C3A C8A 120.7(15) . .
C3A C4A C5A 117.2(15) . .
N1A C5A C4A 122.3(14) . .
C5B N1B C1B 114.0(15) . .
C5B N1B Ni8 125.0(15) . .
C1B N1B Ni8 120.5(18) . .
C2B C1B N1B 123(2) . .
C1B C2B C3B 121(2) . .
C2B C3B C8B 121(2) . .
C2B C3B C4B 117(2) . .
C8B C3B C4B 122.4(18) . .
C5B C4B C3B 117.2(19) . .
N1B C5B C4B 128(2) . .
C6B N2 C10A 117.2(15) . .
C6B N2 C6A 18.6(12) . .
C10A N2 C6A 113.8(18) . .
C6B N2 C10B 121(2) . .
C10A N2 C10B 7(4) . .
C6A N2 C10B 119.3(15) . .
C6B N2 Ni7 117.9(11) . 1_566
C10A N2 Ni7 122.7(13) . 1_566
C6A N2 Ni7 123.4(9) . 1_566
C10B N2 Ni7 117.3(15) . 1_566
N2 C6A C7A 124.0(14) . .
C6A C7A C8A 118.5(16) . .
C9A C8A C7A 120(2) . .
C9A C8A C3A 118.1(17) . .
C7A C8A C3A 121.7(17) . .
C10A C9A C8A 116(2) . .
N2 C10A C9A 127(2) . .
N2 C6B C7B 122.2(18) . .
C6B C7B C8B 122.1(19) . .
C7B C8B C3B 124(2) . .
C7B C8B C9B 115(2) . .
C3B C8B C9B 121(2) . .
C10B C9B C8B 122(3) . .
N2 C10B C9B 117(3) . .
C11A N3A C15A 117.5(8) . .
C11A N3A Ni5 121.8(6) . .
C15A N3A Ni5 120.5(6) . .
N3A C11A C12A 123.5(8) . .
C11A C12A C13A 119.6(8) . .
C12A C13A C14A 116.8(8) . .
C12A C13A C18A 122.2(7) . .
C14A C13A C18A 121.0(7) . .
C15A C14A C13A 119.4(7) . .
N3A C15A C14A 123.2(8) . .
C20A N4A C16A 115.9(8) . .
C20A N4A Ni4 122.8(5) . 1_565
C16A N4A Ni4 121.1(5) . 1_565
N4A C16A C17A 122.6(7) . .
C18A C17A C16A 120.0(8) . .
C17A C18A C19A 118.7(9) . .
C17A C18A C13A 122.2(7) . .
C19A C18A C13A 119.1(7) . .
C20A C19A C18A 118.0(8) . .
N4A C20A C19A 124.7(7) . .
C25B N5 C21A 102.9(11) . .
C25B N5 C25A 23.3(8) . .
C21A N5 C25A 115.6(12) . .
C25B N5 C21B 119.0(12) . .
C21A N5 C21B 38.1(9) . .
C25A N5 C21B 116.0(11) . .
C25B N5 Ni2 124.4(9) . .
C21A N5 Ni2 120.5(8) . .
C25A N5 Ni2 122.0(8) . .
C21B N5 Ni2 116.6(8) . .
N5 C21A C22A 122.5(14) . .
C23A C22A C21A 119.8(15) . .
C24A C23A C22A 118.9(19) . .
C24A C23A C28A 120.8(15) . .
C22A C23A C28A 120.2(13) . .
C23A C24A C25A 119.5(16) . .
N5 C25A C24A 123.1(15) . .
N5 C21B C22B 119.9(15) . .
C23B C22B C21B 121.3(16) . .
C22B C23B C28B 122.8(16) . .
C22B C23B C24B 112.9(17) . .
C28B C23B C24B 124.2(18) . .
C25B C24B C23B 123.3(18) . .
N5 C25B C24B 122.4(17) . .
C26A N6A C30A 118.4(14) . .
C26A N6A Ni2 120.2(9) . 1_455
C30A N6A Ni2 120.9(9) . 1_455
N6A C26A C27A 122.1(13) . .
C26A C27A C28A 120.2(13) . .
C27A C28A C29A 117.6(14) . .
C27A C28A C23A 121.2(12) . .
C29A C28A C23A 121.0(13) . .
C30A C29A C28A 119.3(13) . .
C29A C30A N6A 122.4(13) . .
C30B N6B C26B 118.3(14) . .
C30B N6B Ni2 119.8(12) . 1_455
C26B N6B Ni2 120.7(10) . 1_455
N6B C26B C27B 121.8(14) . .
C26B C27B C28B 120.4(14) . .
C29B C28B C23B 123.1(15) . .
C29B C28B C27B 116.1(14) . .
C23B C28B C27B 120.6(15) . .
C30B C29B C28B 118.3(14) . .
N6B C30B C29B 125.1(15) . .
C31A N7A C35A 116.7(15) . .
C31A N7A Ni8 119.8(10) . .
C35A N7A Ni8 122.6(9) . .
N7A C31A C32A 123.6(14) . .
C33A C32A C31A 118.9(13) . .
C34A C33A C32A 117.5(15) . .
C34A C33A C38A 123.2(13) . .
C32A C33A C38A 119.3(13) . .
C35A C34A C33A 120.7(14) . .
N7A C35A C34A 122.5(13) . .
C35B N7B C31B 119.7(13) . .
C35B N7B Ni8 120.6(11) . .
C31B N7B Ni8 119.3(10) . .
N7B C31B C32B 123.7(14) . .
C31B C32B C33B 116.5(14) . .
C34B C33B C32B 119.9(14) . .
C34B C33B C38B 121.6(15) . .
C32B C33B C38B 118.4(15) . .
C33B C34B C35B 119.5(14) . .
N7B C35B C34B 120.3(14) . .
C36A N8 C40B 108.1(13) . .
C36A N8 C40A 120.4(15) . .
C40B N8 C40A 20.9(9) . .
C36A N8 C36B 12.7(13) . .
C40B N8 C36B 115.0(13) . .
C40A N8 C36B 123.2(13) . .
C36A N8 Ni8 122.6(11) . 1_655
C40B N8 Ni8 124.4(9) . 1_655
C40A N8 Ni8 116.7(9) . 1_655
C36B N8 Ni8 119.4(10) . 1_655
N8 C36A C37A 124(2) . .
C36A C37A C38A 114.8(18) . .
C39A C38A C37A 121(2) . .
C39A C38A C33A 120.5(14) . .
C37A C38A C33A 117.4(15) . .
C40A C39A C38A 116.0(16) . .
N8 C40A C39A 122.9(16) . .
N8 C36B C37B 127(2) . .
C36B C37B C38B 116.4(19) . .
C37B C38B C39B 119.4(18) . .
C37B C38B C33B 120.1(16) . .
C39B C38B C33B 120.2(16) . .
C40B C39B C38B 116.7(16) . .
N8 C40B C39B 125.0(17) . .
C45 N9 C41 116.4(7) . .
C45 N9 Ni7 119.2(5) . .
C41 N9 Ni7 123.8(5) . .
N9 C41 C42 124.3(7) . .
C41 C42 C43 118.5(7) . .
C44 C43 C42 117.3(7) . .
C44 C43 C48A 121.5(9) . .
C42 C43 C48A 121.2(9) . .
C44 C43 C48B 119.8(10) . .
C42 C43 C48B 122.8(10) . .
C48A C43 C48B 3(3) . .
C45 C44 C43 120.4(7) . .
N9 C45 C44 123.0(7) . .
C46B N10 C50B 119.3(11) . .
C46B N10 C50A 67.5(11) . .
C50B N10 C50A 76.7(10) . .
C46B N10 C46A 85.1(10) . .
C50B N10 C46A 66.3(11) . .
C50A N10 C46A 113.6(11) . .
C46B N10 Ni2 121.7(8) . 1_556
C50B N10 Ni2 119.0(8) . 1_556
C50A N10 Ni2 129.0(7) . 1_556
C46A N10 Ni2 117.1(7) . 1_556
N10 C46A C47A 124.6(14) . .
C46A C47A C48A 120.7(16) . .
C47A C48A C49A 114(2) . .
C47A C48A C43 123.6(15) . .
C49A C48A C43 122.0(15) . .
C50A C49A C48A 121.1(16) . .
N10 C50A C49A 125.3(14) . .
N10 C46B C47B 123.8(14) . .
C48B C47B C46B 115(2) . .
C49B C48B C47B 121(2) . .
C49B C48B C43 119(2) . .
C47B C48B C43 121(3) . .
C50B C49B C48B 119.6(17) . .
N10 C50B C49B 120.8(15) . .
C51A N11 C51B 68.2(11) . .
C51A N11 C55A 116.7(11) . .
C51B N11 C55A 70.0(11) . .
C51A N11 C55B 79.1(10) . .
C51B N11 C55B 116.8(11) . .
C55A N11 C55B 79.8(10) . .
C51A N11 Ni8 125.1(7) . .
C51B N11 Ni8 128.3(8) . .
C55A N11 Ni8 118.0(7) . .
C55B N11 Ni8 114.9(8) . .
N11 C51A C52A 124.3(13) . .
C53A C52A C51A 115.7(15) . .
C52A C53A C54A 122(2) . .
C52A C53A C58 117.4(12) . .
C54A C53A C58 120.8(15) . .
C53A C54A C55A 114.6(15) . .
N11 C55A C54A 125.4(13) . .
N11 C51B C52B 124.1(15) . .
C53B C52B C51B 123(2) . .
C52B C53B C58 127(3) . .
C52B C53B C54B 113(2) . .
C58 C53B C54B 119(3) . .
C55B C54B C53B 119.3(18) . .
C54B C55B N11 123.2(15) . .
C60 N12 C56 118.9(6) . .
C60 N12 Ni6 123.2(5) . .
C56 N12 Ni6 117.2(5) . .
N12 C56 C57 120.9(7) . .
C58 C57 C56 121.1(7) . .
C57 C58 C59 116.3(7) . .
C57 C58 C53B 123.4(14) . .
C59 C58 C53B 120.2(13) . .
C57 C58 C53A 119.6(11) . .
C59 C58 C53A 124.1(11) . .
C53B C58 C53A 4.9(13) . .
C60 C59 C58 120.9(7) . .
N12 C60 C59 121.7(7) . .
C61 N13 C65 117.4(6) . .
C61 N13 Ni6 121.7(5) . .
C65 N13 Ni6 120.9(4) . .
N13 C61 C62 122.8(7) . .
C61 C62 C63 120.6(7) . .
C64 C63 C62 115.5(7) . .
C64 C63 C66A 122.3(6) . .
C62 C63 C66A 122.1(6) . .
C64 C63 C66B 124.5(6) . .
C62 C63 C66B 119.9(6) . .
C66A C63 C66B 3.8 . .
C63 C64 C65 120.2(7) . .
N13 C65 C64 123.2(5) . .
C70A C66A C67A 120.0 . .
C70A C66A C63 118.5(3) . .
C67A C66A C63 121.5(3) . .
C68A C67A C66A 120.0 . .
C67A C68A N14A 120.0 . .
C68A N14A C69A 120.0 . .
C68A N14A Ni2 121.46(9) . .
C69A N14A Ni2 116.76(9) . .
C70A C69A N14A 120.0 . .
C66A C70A C69A 120.0 . .
C70B C66B C67B 120.0 . .
C70B C66B C63 124.1(3) . .
C67B C66B C63 115.9(3) . .
C68B C67B C66B 120.0 . .
C67B C68B N14B 120.0 . .
C69B N14B C68B 120.0 . .
C69B N14B Ni2 120.88(8) . .
C68B N14B Ni2 118.15(8) . .
C70B C69B N14B 120.0 . .
C66B C70B C69B 120.0 . .
C75 N15 C71 117.93(17) . .
C75 N15 Ni3 120.0(2) . .
C71 N15 Ni3 121.95(8) . .
N15 C71 C72 122.6 . .
C71 C72 C73 120.0(3) . .
C72 C73 C74 117.8(6) . .
C72 C73 C78B 120.5(5) . .
C74 C73 C78B 121.6(6) . .
C72 C73 C78A 124.6(5) . .
C74 C73 C78A 117.4(6) . .
C78B C73 C78A 8.9 . .
C75 C74 C73 117.7(6) . .
N15 C75 C74 123.6(4) . .
C76A N16A C80A 120.0 . .
C76A N16A Ni3 117.95(9) . 1_455
C80A N16A Ni3 121.41(9) . 1_455
C77A C76A N16A 120.0 . .
C76A C77A C78A 120.0 . .
C79A C78A C77A 120.0 . .
C79A C78A C73 119.9(3) . .
C77A C78A C73 118.9(3) . .
C78A C79A C80A 120.0 . .
C79A C80A N16A 120.0 . .
C80B N16B C76B 120.0 . .
C80B N16B Ni3 120.98(9) . 1_455
C76B N16B Ni3 118.42(9) . 1_455
C77B C76B N16B 120.0 . .
C76B C77B C78B 120.0 . .
C77B C78B C79B 120.0 . .
C77B C78B C73 119.0(3) . .
C79B C78B C73 121.0(3) . .
C80B C79B C78B 120.0 . .
C79B C80B N16B 120.0 . .
C85A N17A C81A 118.7(8) . .
C85A N17A Ni3 119.0(6) . .
C81A N17A Ni3 122.2(6) . .
N17A C81A C82A 120.8(9) . .
C81A C82A C83A 121.4(9) . .
C84A C83A C82A 115.2(9) . .
C84A C83A C88 121.9(7) . .
C82A C83A C88 122.9(7) . .
C83A C84A C85A 120.7(8) . .
N17A C85A C84A 123.2(8) . .
C86 N18 C90 117.7(8) . .
C86 N18 Ni1 120.9(6) . .
C90 N18 Ni1 121.0(5) . .
N18 C86 C87 121.7(8) . .
C88 C87 C86 121.1(8) . .
C89 C88 C87 115.8(8) . .
C89 C88 C83A 121.3(7) . .
C87 C88 C83A 122.9(7) . .
C88 C89 C90 120.7(8) . .
N18 C90 C89 122.8(7) . .
C95 N19 C91 117.1(7) . .
C95 N19 Ni1 121.7(5) . .
C91 N19 Ni1 121.2(5) . .
N19 C91 C92 122.5(7) . .
C93 C92 C91 119.7(7) . .
C92 C93 C94 117.6(7) . .
C92 C93 C98 120.3(6) . .
C94 C93 C98 122.1(7) . .
C95 C94 C93 119.8(7) . .
N19 C95 C94 123.2(7) . .
C96 N20 C100 116.8(7) . .
C96 N20 Ni1 120.9(5) . 1_455
C100 N20 Ni1 122.0(5) . 1_455
N20 C96 C97 123.4(7) . .
C98 C97 C96 118.9(7) . .
C99 C98 C97 118.4(7) . .
C99 C98 C93 121.3(6) . .
C97 C98 C93 120.3(7) . .
C98 C99 C100 118.9(7) . .
N20 C100 C99 123.5(7) . .
C105 N21 C101 117.7(7) . .
C105 N21 Ni6 123.2(5) . .
C101 N21 Ni6 117.8(5) . .
N21 C101 C102 122.3(7) . .
C101 C102 C103 119.3(7) . .
C104 C103 C102 118.4(7) . .
C104 C103 C108 119.0(6) . .
C102 C103 C108 122.5(7) . .
C105 C104 C103 118.7(6) . .
N21 C105 C104 123.6(6) . .
C110 N22 C106 117.3(7) . .
C110 N22 Ni7 122.4(5) . 1_565
C106 N22 Ni7 120.0(5) . 1_565
C107 C106 N22 123.1(7) . .
C106 C107 C108 120.4(7) . .
C107 C108 C109 116.1(7) . .
C107 C108 C103 122.0(6) . .
C109 C108 C103 121.9(6) . .
C110 C109 C108 120.7(7) . .
N22 C110 C109 122.5(7) . .
C115 N23 C111 116.8(7) . .
C115 N23 Ni6 123.9(5) . .
C111 N23 Ni6 117.7(5) . .
N23 C111 C112 122.8(7) . .
C111 C112 C113 120.5(7) . .
C114 C113 C112 116.1(8) . .
C114 C113 C118 123.5(6) . .
C112 C113 C118 120.4(7) . .
C115 C114 C113 119.9(7) . .
N23 C115 C114 123.9(7) . .
C116 N24 C120 117.6(7) . .
C116 N24 Ni7 122.9(5) . .
C120 N24 Ni7 118.4(5) . .
N24 C116 C117 124.0(7) . .
C116 C117 C118 118.4(7) . .
C119 C118 C117 117.9(7) . .
C119 C118 C113 119.5(6) . .
C117 C118 C113 122.5(6) . .
C120 C119 C118 120.1(7) . .
N24 C120 C119 121.8(7) . .
C121 N25 C125 115.6(7) . .
C121 N25 Ni1 121.6(5) . .
C125 N25 Ni1 122.8(5) . .
N25 C121 C122 123.8(7) . .
C121 C122 C123 119.6(8) . .
C124 C123 C122 117.1(9) . .
C124 C123 C128 123.0(7) . .
C122 C123 C128 119.9(7) . .
C125 C124 C123 120.7(7) . .
N25 C125 C124 123.2(7) . .
C130 N26 C126 116.9(7) . .
C130 N26 Ni3 122.4(6) . 1_545
C126 N26 Ni3 120.6(5) . 1_545
N26 C126 C127 123.6(7) . .
C126 C127 C128 120.2(7) . .
C129 C128 C127 114.9(8) . .
C129 C128 C123 123.7(7) . .
C127 C128 C123 121.3(7) . .
C130 C129 C128 121.3(7) . .
N26 C130 C129 123.0(8) . .
C135 N27 C131 117.0(8) . .
C135 N27 Ni5 120.1(6) . .
C131 N27 Ni5 122.8(6) . .
N27 C131 C132 124.1(7) . .
C131 C132 C133 119.1(8) . .
C132 C133 C134 117.2(9) . .
C132 C133 C138 122.6(7) . .
C134 C133 C138 120.2(7) . .
C135 C134 C133 119.3(8) . .
N27 C135 C134 123.3(8) . .
C140 N28 C136 117.2(8) . .
C140 N28 Ni4 122.6(5) . .
C136 N28 Ni4 120.0(6) . .
N28 C136 C137 122.8(8) . .
C136 C137 C138 120.1(8) . .
C137 C138 C139 115.9(8) . .
C137 C138 C133 122.0(7) . .
C139 C138 C133 122.1(7) . .
C140 C139 C138 119.6(7) . .
N28 C140 C139 124.4(7) . .
C145 N29 C141 117.8(7) . .
C145 N29 Ni4 121.8(5) . .
C141 N29 Ni4 120.1(5) . .
N29 C141 C142 123.5(7) . .
C141 C142 C143 118.3(7) . .
C144 C143 C142 119.1(7) . .
C144 C143 C148 120.1(6) . .
C142 C143 C148 120.7(6) . .
C143 C144 C145 118.7(7) . .
N29 C145 C144 122.5(7) . .
C150 N30 C146 115.9(7) . .
C150 N30 Ni4 122.1(5) . 1_655
C146 N30 Ni4 122.0(5) . 1_655
N30 C146 C147 124.1(7) . .
C146 C147 C148 119.9(7) . .
C147 C148 C149 116.3(7) . .
C147 C148 C143 122.0(6) . .
C149 C148 C143 121.7(6) . .
C150 C149 C148 120.0(7) . .
N30 C150 C149 123.8(7) . .
C151 N31 C155 117.8(7) . .
C151 N31 Ni5 119.1(5) . .
C155 N31 Ni5 123.0(5) . .
N31 C151 C152 122.9(8) . .
C153 C152 C151 119.3(8) . .
C152 C153 C154 118.6(7) . .
C152 C153 C158 121.1(7) . .
C154 C153 C158 120.3(6) . .
C155 C154 C153 119.2(7) . .
N31 C155 C154 122.2(7) . .
C160 N32 C156 115.9(6) . .
C160 N32 Ni5 122.9(5) . 1_655
C156 N32 Ni5 121.0(5) . 1_655
N32 C156 C157 124.0(7) . .
C156 C157 C158 118.7(7) . .
C157 C158 C159 117.8(7) . .
C157 C158 C153 121.3(6) . .
C159 C158 C153 120.9(6) . .
C160 C159 C158 118.6(7) . .
N32 C160 C159 125.0(7) . .
O41 Ni1 O9 178.5(2) 1_455 .
O41 Ni1 N19 89.4(2) 1_455 .
O9 Ni1 N19 89.6(2) . .
O41 Ni1 N20 88.4(2) 1_455 1_655
O9 Ni1 N20 92.6(2) . 1_655
N19 Ni1 N20 177.8(2) . 1_655
O41 Ni1 N25 92.0(2) 1_455 .
O9 Ni1 N25 86.9(2) . .
N19 Ni1 N25 91.8(3) . .
N20 Ni1 N25 88.3(3) 1_655 .
O41 Ni1 N18 90.4(2) 1_455 .
O9 Ni1 N18 90.8(2) . .
N19 Ni1 N18 87.2(3) . .
N20 Ni1 N18 92.8(3) 1_655 .
N25 Ni1 N18 177.5(3) . .
O69 Ni2 O48 177.6(3) . .
O69 Ni2 N14B 90.65(19) . .
O48 Ni2 N14B 88.79(18) . .
O69 Ni2 N10 91.5(3) . 1_554
O48 Ni2 N10 89.2(3) . 1_554
N14B Ni2 N10 175.7(2) . 1_554
O69 Ni2 N6A 78.7(4) . 1_655
O48 Ni2 N6A 99.1(4) . 1_655
N14B Ni2 N6A 94.3(4) . 1_655
N10 Ni2 N6A 89.7(4) 1_554 1_655
O69 Ni2 N5 92.8(3) . .
O48 Ni2 N5 89.4(3) . .
N14B Ni2 N5 82.92(19) . .
N10 Ni2 N5 93.3(2) 1_554 .
N6A Ni2 N5 171.1(4) 1_655 .
O69 Ni2 N6B 93.0(5) . 1_655
O48 Ni2 N6B 84.7(4) . 1_655
N14B Ni2 N6B 94.7(4) . 1_655
N10 Ni2 N6B 88.9(4) 1_554 1_655
N6A Ni2 N6B 14.3(4) 1_655 1_655
N5 Ni2 N6B 173.7(5) . 1_655
O69 Ni2 N14A 89.40(19) . .
O48 Ni2 N14A 89.94(18) . .
N14B Ni2 N14A 2.9 . .
N10 Ni2 N14A 178.6(2) 1_554 .
N6A Ni2 N14A 91.5(4) 1_655 .
N5 Ni2 N14A 85.60(19) . .
N6B Ni2 N14A 92.1(4) 1_655 .
O2 Ni3 O1 175.3(2) . .
O2 Ni3 N16B 90.79(16) . 1_655
O1 Ni3 N16B 89.11(17) . 1_655
O2 Ni3 N17A 87.7(2) . .
O1 Ni3 N17A 87.5(2) . .
N16B Ni3 N17A 88.3(2) 1_655 .
O2 Ni3 N26 91.3(2) . 1_565
O1 Ni3 N26 93.4(2) . 1_565
N16B Ni3 N26 88.6(2) 1_655 1_565
N17A Ni3 N26 176.8(2) . 1_565
O2 Ni3 N15 92.04(16) . .
O1 Ni3 N15 88.32(16) . .
N16B Ni3 N15 175.73(14) 1_655 .
N17A Ni3 N15 94.96(19) . .
N26 Ni3 N15 88.16(19) 1_565 .
O2 Ni3 N16A 89.27(16) . 1_655
O1 Ni3 N16A 90.88(17) . 1_655
N16B Ni3 N16A 3.3 1_655 1_655
N17A Ni3 N16A 91.3(2) . 1_655
N26 Ni3 N16A 85.6(2) 1_565 1_655
N15 Ni3 N16A 173.69(14) . 1_655
O8 Ni4 O25 175.6(3) . .
O8 Ni4 N29 87.0(2) . .
O25 Ni4 N29 91.1(2) . .
O8 Ni4 N4A 92.4(2) . 1_545
O25 Ni4 N4A 91.5(2) . 1_545
N29 Ni4 N4A 87.7(2) . 1_545
O8 Ni4 N30 91.5(2) . 1_455
O25 Ni4 N30 90.6(2) . 1_455
N29 Ni4 N30 176.5(3) . 1_455
N4A Ni4 N30 89.2(3) 1_545 1_455
O8 Ni4 N28 87.0(2) . .
O25 Ni4 N28 89.1(3) . .
N29 Ni4 N28 93.3(3) . .
N4A Ni4 N28 178.8(2) 1_545 .
N30 Ni4 N28 89.8(3) 1_455 .
O6 Ni5 O33 176.0(3) 1_666 .
O6 Ni5 N32 91.6(2) 1_666 1_455
O33 Ni5 N32 90.3(2) . 1_455
O6 Ni5 N31 90.3(2) 1_666 .
O33 Ni5 N31 88.0(2) . .
N32 Ni5 N31 176.3(3) 1_455 .
O6 Ni5 N27 91.5(2) 1_666 .
O33 Ni5 N27 92.0(3) . .
N32 Ni5 N27 90.0(3) 1_455 .
N31 Ni5 N27 86.8(3) . .
O6 Ni5 N3A 87.4(3) 1_666 .
O33 Ni5 N3A 89.1(3) . .
N32 Ni5 N3A 90.0(3) 1_455 .
N31 Ni5 N3A 93.2(3) . .
N27 Ni5 N3A 178.9(3) . .
O20 Ni6 O3 174.6(2) . .
O20 Ni6 N13 87.6(2) . .
O3 Ni6 N13 88.0(2) . .
O20 Ni6 N12 92.5(2) . .
O3 Ni6 N12 91.9(2) . .
N13 Ni6 N12 179.2(3) . .
O20 Ni6 N23 88.6(2) . .
O3 Ni6 N23 88.3(2) . .
N13 Ni6 N23 88.9(2) . .
N12 Ni6 N23 91.9(2) . .
O20 Ni6 N21 92.5(2) . .
O3 Ni6 N21 90.9(2) . .
N13 Ni6 N21 95.0(2) . .
N12 Ni6 N21 84.2(2) . .
N23 Ni6 N21 175.9(2) . .
O4 Ni7 O5 177.7(2) . .
O4 Ni7 N22 88.6(2) . 1_545
O5 Ni7 N22 89.2(2) . 1_545
O4 Ni7 N2 92.5(2) . 1_544
O5 Ni7 N2 88.2(2) . 1_544
N22 Ni7 N2 88.0(3) 1_545 1_544
O4 Ni7 N9 88.2(2) . .
O5 Ni7 N9 91.2(2) . .
N22 Ni7 N9 95.2(2) 1_545 .
N2 Ni7 N9 176.8(3) 1_544 .
O4 Ni7 N24 89.9(2) . .
O5 Ni7 N24 92.3(2) . .
N22 Ni7 N24 178.5(2) 1_545 .
N2 Ni7 N24 91.8(3) 1_544 .
N9 Ni7 N24 85.0(2) . .
O22 Ni8 O54 175.2(3) . .
O22 Ni8 N11 91.1(3) . .
O54 Ni8 N11 90.5(3) . .
O22 Ni8 N7A 81.0(5) . .
O54 Ni8 N7A 94.6(5) . .
N11 Ni8 N7A 88.1(4) . .
O22 Ni8 N1A 91.0(7) . .
O54 Ni8 N1A 87.6(6) . .
N11 Ni8 N1A 176.2(13) . .
N7A Ni8 N1A 95.3(13) . .
O22 Ni8 N1B 87.0(9) . .
O54 Ni8 N1B 91.7(8) . .
N11 Ni8 N1B 175.6(10) . .
N7A Ni8 N1B 95.5(15) . .
N1A Ni8 N1B 4.1(11) . .
O22 Ni8 N8 92.2(3) . 1_455
O54 Ni8 N8 92.3(3) . 1_455
N11 Ni8 N8 91.9(2) . 1_455
N7A Ni8 N8 173.2(5) . 1_455
N1A Ni8 N8 84.9(12) . 1_455
N1B Ni8 N8 84.2(14) . 1_455
O22 Ni8 N7B 96.4(5) . .
O54 Ni8 N7B 79.0(5) . .
N11 Ni8 N7B 90.2(4) . .
N7A Ni8 N7B 15.6(5) . .
N1A Ni8 N7B 92.7(12) . .
N1B Ni8 N7B 94.0(13) . .
N8 Ni8 N7B 171.1(4) 1_455 .
V12A O1 V12B 15.54(15) . .
V12A O1 Ni3 174.7(4) . .
V12B O1 Ni3 168.2(4) . .
V20 O2 Ni3 165.7(3) . .
V5 O3 Ni6 173.7(3) . .
V3 O4 Ni7 160.8(3) . .
V1 O5 Ni7 152.8(3) . .
V2 O6 Ni5 158.9(4) . 1_444
V7 O7 V6 128.3(3) . .
V6 O8 Ni4 167.2(4) 1_556 .
V14B O9 V14A 18.2(5) . .
V14B O9 Ni1 163.7(6) . .
V14A O9 Ni1 175.2(3) . .
V11 O11 V2 145.3(4) . .
V13 O12 V20 125.4(3) . 1_655
V13 O13 V6 129.5(3) . .
V7 O14 V5 126.6(3) . .
V12A O15A V24A 123.7(8) 1_655 .
V24B O15B V12B 135.9(12) . 1_655
V15A O16A V14A 144.1(6) 1_455 .
V4 O17 V8 118.2(3) . 1_455
V4 O19 V2 138.0(3) . .
V10 O20 Ni6 152.0(3) . .
V7 O21 V10 138.2(4) 1_455 .
V18B O22 V18A 32.4(3) . .
V18B O22 Ni8 154.8(5) . .
V18A O22 Ni8 157.5(4) . .
V17A O23A V23A 151.8(8) . .
V17B O23B V23B 151.9(8) . .
V9B O25 V9A 11.3(6) . .
V9B O25 Ni4 157.7(7) . .
V9A O25 Ni4 147.0(4) . .
V13 O26 V1 133.9(3) 1_445 .
V8 O27 V5 172.8(4) . .
V15A O30A V9A 148.4(5) . .
V18B O31 V18A 30.5(3) . .
V18B O31 V9A 174.1(5) . .
V18A O31 V9A 150.7(4) . .
V18B O31 V9B 163.8(7) . .
V18A O31 V9B 144.3(7) . .
V9A O31 V9B 11.0(5) . .
V15B O30B V9B 109.3(17) . .
V19B O33 V19A 12.79(16) . .
V19B O33 Ni5 158.9(4) . .
V19A O33 Ni5 152.5(4) . .
V19A O34A V21A 154.1(8) . 1_566
V19B O34B V21B 136.6(8) . 1_566
V4 O35 V10 151.6(4) . .
V15A O38 V22A 141.8(4) . .
V15A O38 V22B 153.4(5) . .
V22A O38 V22B 16.3(3) . .
V15A O38 V15B 14.3(4) . .
V22A O38 V15B 146.3(6) . .
V22B O38 V15B 161.8(6) . .
V11 O40 V1 143.6(4) . .
V8 O41 Ni1 160.8(3) . 1_655
V16A O42A V18A 125.8(5) . .
V11 O44 V3 126.4(3) 1_655 .
V20 O46 V3 166.2(4) 1_645 .
V21A O48 V21B 14.7(3) . .
V21A O48 Ni2 161.5(5) . .
V21B O48 Ni2 152.1(5) . .
V17A O49A V21A 125.7(8) . 1_566
V17B O49B V21B 135.4(7) . 1_566
V24A O52A V19A 143.3(8) . .
V24B O52B V19B 157.1(8) . .
V23A O54 V23B 26.97(15) . .
V23A O54 Ni8 160.6(5) . .
V23B O54 Ni8 164.6(4) . .
V16A O56A V14A 144.4(5) . .
V16A O62A V22A 155.4(8) . .
V17A O64A V12A 150.9(8) . .
V17B O64B V12B 157.3(7) . .
V24A O67A V23A 156.7(7) . .
V24B O67B V23B 155.3(7) . .
V22A O69 V22B 17.8(3) 1_554 1_554
V22A O69 Ni2 166.6(5) 1_554 .
V22B O69 Ni2 150.9(5) 1_554 .
O51 V1 O5 108.7(3) . .
O51 V1 O40 109.0(3) . .
O5 V1 O40 105.4(3) . .
O51 V1 O26 108.3(3) . .
O5 V1 O26 110.7(2) . .
O40 V1 O26 114.6(3) . .
O10 V2 O6 107.8(3) . .
O10 V2 O19 111.1(3) . .
O6 V2 O19 109.1(3) . .
O10 V2 O11 109.9(3) . .
O6 V2 O11 109.6(3) . .
O19 V2 O11 109.3(3) . .
O47 V3 O4 108.7(3) . .
O47 V3 O46 109.7(3) . .
O4 V3 O46 109.6(3) . .
O47 V3 O44 110.6(3) . .
O4 V3 O44 108.4(3) . .
O46 V3 O44 109.8(3) . .
O18 V4 O35 109.2(3) . .
O18 V4 O19 110.5(3) . .
O35 V4 O19 110.7(3) . .
O18 V4 O17 106.8(3) . .
O35 V4 O17 110.8(3) . .
O19 V4 O17 108.8(3) . .
O18 V4 V8 75.5(2) . 1_455
O35 V4 V8 125.2(2) . 1_455
O19 V4 V8 118.4(2) . 1_455
O17 V4 V8 31.46(18) . 1_455
O53 V5 O3 106.6(3) . .
O53 V5 O27 110.1(4) . .
O3 V5 O27 109.2(3) . .
O53 V5 O14 109.9(4) . .
O3 V5 O14 108.7(3) . .
O27 V5 O14 112.2(3) . .
O28 V6 O8 108.5(3) . 1_554
O28 V6 O13 109.1(3) . .
O8 V6 O13 111.0(3) 1_554 .
O28 V6 O7 107.6(3) . .
O8 V6 O7 110.4(3) 1_554 .
O13 V6 O7 110.1(3) . .
O45 V7 O14 108.8(3) . .
O45 V7 O21 108.8(3) . 1_655
O14 V7 O21 108.9(3) . 1_655
O45 V7 O7 109.2(3) . .
O14 V7 O7 111.9(3) . .
O21 V7 O7 109.3(3) 1_655 .
O39 V8 O41 107.0(3) . .
O39 V8 O27 110.7(3) . .
O41 V8 O27 108.6(3) . .
O39 V8 O17 112.1(3) . 1_655
O41 V8 O17 106.3(3) . 1_655
O27 V8 O17 111.9(3) . 1_655
O39 V8 V4 95.1(2) . 1_655
O41 V8 V4 136.53(19) . 1_655
O27 V8 V4 97.3(2) . 1_655
O17 V8 V4 30.34(18) 1_655 1_655
O57A V9A O25 110.7(4) . .
O57A V9A O31 109.4(5) . .
O25 V9A O31 107.0(3) . .
O57A V9A O30A 111.7(5) . .
O25 V9A O30A 109.1(4) . .
O31 V9A O30A 108.9(4) . .
O29 V10 O20 109.7(3) . .
O29 V10 O21 108.8(3) . .
O20 V10 O21 106.1(3) . .
O29 V10 O35 110.1(3) . .
O20 V10 O35 110.2(3) . .
O21 V10 O35 111.8(3) . .
O43 V11 O11 108.4(3) . .
O43 V11 O40 109.3(3) . .
O11 V11 O40 110.1(3) . .
O43 V11 O44 107.3(3) . 1_455
O11 V11 O44 112.9(3) . 1_455
O40 V11 O44 108.7(3) . 1_455
O59A V12A O1 106.3(6) . .
O59A V12A O15A 109.3(8) . 1_455
O1 V12A O15A 112.8(6) . 1_455
O59A V12A O64A 107.5(6) . .
O1 V12A O64A 110.1(4) . .
O15A V12A O64A 110.6(8) 1_455 .
O59B V12B O1 108.8(5) . .
O59B V12B O64B 106.8(6) . .
O1 V12B O64B 109.8(4) . .
O59B V12B O15B 108.7(8) . 1_455
O1 V12B O15B 108.5(5) . 1_455
O64B V12B O15B 114.0(7) . 1_455
O24 V13 O13 109.5(3) . .
O24 V13 O26 108.8(3) . 1_665
O13 V13 O26 111.4(3) . 1_665
O24 V13 O12 108.9(3) . .
O13 V13 O12 108.6(3) . .
O26 V13 O12 109.6(3) 1_665 .
O55A V14A O9 108.6(4) . .
O55A V14A O56A 109.5(4) . .
O9 V14A O56A 108.5(4) . .
O55A V14A O16A 109.1(4) . .
O9 V14A O16A 111.6(3) . .
O56A V14A O16A 109.5(4) . .
O36A V15A O38 109.6(4) . .
O36A V15A O16A 108.6(5) . 1_655
O38 V15A O16A 110.9(4) . 1_655
O36A V15A O30A 109.0(4) . .
O38 V15A O30A 108.1(4) . .
O16A V15A O30A 110.6(4) 1_655 .
O50A V16A O56A 103.5(5) . .
O50A V16A O42A 107.7(4) . .
O56A V16A O42A 118.5(4) . .
O50A V16A O62A 105.8(5) . .
O56A V16A O62A 112.1(5) . .
O42A V16A O62A 108.3(4) . .
O60A V17A O23A 108.9(7) . .
O60A V17A O64A 106.2(7) . .
O23A V17A O64A 110.5(6) . .
O60A V17A O49A 112.9(7) . .
O23A V17A O49A 108.0(6) . .
O64A V17A O49A 110.3(6) . .
O60B V17B O49B 105.2(7) . .
O60B V17B O64B 110.8(6) . .
O49B V17B O64B 108.6(6) . .
O60B V17B O23B 114.1(6) . .
O49B V17B O23B 109.3(6) . .
O64B V17B O23B 108.7(6) . .
O61A V18A O22 109.6(4) . .
O61A V18A O31 109.1(4) . .
O22 V18A O31 110.1(3) . .
O61A V18A O42A 108.5(4) . .
O22 V18A O42A 110.0(4) . .
O31 V18A O42A 109.5(3) . .
O65A V19A O33 113.7(5) . .
O65A V19A O34A 113.2(7) . .
O33 V19A O34A 109.4(5) . .
O65A V19A O52A 107.1(6) . .
O33 V19A O52A 101.4(5) . .
O34A V19A O52A 111.3(6) . .
O65B V19B O33 107.9(5) . .
O65B V19B O34B 112.7(6) . .
O33 V19B O34B 102.4(4) . .
O65B V19B O52B 108.3(6) . .
O33 V19B O52B 118.1(5) . .
O34B V19B O52B 107.5(6) . .
O37 V20 O2 108.6(3) . .
O37 V20 O46 111.3(3) . 1_465
O2 V20 O46 107.5(3) . 1_465
O37 V20 O12 108.8(3) . 1_455
O2 V20 O12 110.0(3) . 1_455
O46 V20 O12 110.6(3) 1_465 1_455
O32A V21A O48 105.5(8) . .
O32A V21A O34A 109.9(8) . 1_544
O48 V21A O34A 106.8(7) . 1_544
O32A V21A O49A 111.1(8) . 1_544
O48 V21A O49A 112.1(7) . 1_544
O34A V21A O49A 111.2(8) 1_544 1_544
O32B V21B O48 114.2(8) . .
O32B V21B O34B 108.8(7) . 1_544
O48 V21B O34B 108.0(6) . 1_544
O32B V21B O49B 109.2(8) . 1_544
O48 V21B O49B 105.4(6) . 1_544
O34B V21B O49B 111.3(8) 1_544 1_544
O58A V22A O69 107.9(4) . 1_556
O58A V22A O38 108.5(4) . .
O69 V22A O38 111.3(4) 1_556 .
O58A V22A O62A 113.8(5) . .
O69 V22A O62A 101.2(4) 1_556 .
O38 V22A O62A 113.8(4) . .
O68A V23A O54 107.0(5) . .
O68A V23A O67A 110.4(6) . .
O54 V23A O67A 114.2(5) . .
O68A V23A O23A 109.8(6) . .
O54 V23A O23A 100.6(5) . .
O67A V23A O23A 114.1(6) . .
O68B V23B O54 111.2(5) . .
O68B V23B O67B 108.8(5) . .
O54 V23B O67B 102.1(5) . .
O68B V23B O23B 109.2(6) . .
O54 V23B O23B 112.0(5) . .
O67B V23B O23B 113.4(5) . .
O63A V24A O52A 107.2(6) . .
O63A V24A O67A 107.0(6) . .
O52A V24A O67A 110.1(6) . .
O63A V24A O15A 110.6(8) . .
O52A V24A O15A 117.2(7) . .
O67A V24A O15A 104.4(6) . .
O63B V24B O52B 108.7(6) . .
O63B V24B O67B 109.2(6) . .
O52B V24B O67B 109.2(6) . .
O63B V24B O15B 109.2(8) . .
O52B V24B O15B 99.7(6) . .
O67B V24B O15B 120.1(6) . .
O9 V14B O55B 108.6(17) . .
O9 V14B O16B 102.2(15) . .
O55B V14B O16B 112(2) . .
O9 V14B O56B 111.3(13) . .
O55B V14B O56B 105(2) . .
O16B V14B O56B 117.5(18) . .
V14B O16B V15B 144(3) . 1_455
V14B O56B V16B 129(2) . .
O50B V16B O62B 108(2) . .
O50B V16B O42B 106.2(19) . .
O62B V16B O42B 111(2) . .
O50B V16B O56B 130.0(18) . .
O62B V16B O56B 117(2) . .
O42B V16B O56B 76.7(18) . .
V16B O62B V22B 142(3) . .
O22 V18B O61B 112(2) . .
O22 V18B O31 115.9(5) . .
O61B V18B O31 104(2) . .
O22 V18B O42B 93.4(14) . .
O61B V18B O42B 121(2) . .
O31 V18B O42B 112.5(15) . .
V16B O42B V18B 143(3) . .
O58B V22B O69 117.7(12) . 1_556
O58B V22B O62B 101.5(17) . .
O69 V22B O62B 113.0(15) 1_556 .
O58B V22B O38 115.4(11) . .
O69 V22B O38 102.4(6) 1_556 .
O62B V22B O38 106.6(15) . .
O36B V15B O30B 117(2) . .
O36B V15B O16B 115.6(18) . 1_655
O30B V15B O16B 93.3(18) . 1_655
O36B V15B O38 107.4(13) . .
O30B V15B O38 117(2) . .
O16B V15B O38 105.5(13) 1_655 .
O36B V15B V9B 86.9(12) . .
O30B V15B V9B 36.2(9) . .
O16B V15B V9B 126.5(14) 1_655 .
O38 V15B V9B 113.0(7) . .
O25 V9B O57B 95.7(13) . .
O25 V9B O31 112.8(11) . .
O57B V9B O31 113.7(13) . .
O25 V9B O30B 141(2) . .
O57B V9B O30B 80(2) . .
O31 V9B O30B 104(2) . .
O25 V9B V15B 112.8(9) . .
O57B V9B V15B 103.5(12) . .
O31 V9B V15B 116.1(9) . .
O30B V9B V15B 34.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1A C1A 1.32(2) .
N1A C5A 1.33(2) .
N1A Ni8 2.130(12) .
C1A C2A 1.390(19) .
C2A C3A 1.397(18) .
C3A C4A 1.397(18) .
C3A C8A 1.55(3) .
C4A C5A 1.405(18) .
N1B C5B 1.36(3) .
N1B C1B 1.39(3) .
N1B Ni8 2.130(13) .
C1B C2B 1.38(3) .
C2B C3B 1.42(3) .
C3B C8B 1.43(4) .
C3B C4B 1.44(3) .
C4B C5B 1.36(2) .
N2 C6B 1.33(2) .
N2 C10A 1.35(3) .
N2 C6A 1.36(2) .
N2 C10B 1.37(3) .
N2 Ni7 2.100(6) 1_566
C6A C7A 1.38(2) .
C7A C8A 1.39(2) .
C8A C9A 1.39(3) .
C9A C10A 1.38(3) .
C6B C7B 1.34(3) .
C7B C8B 1.39(3) .
C8B C9B 1.44(4) .
C9B C10B 1.41(4) .
N3A C11A 1.325(10) .
N3A C15A 1.326(10) .
N3A Ni5 2.122(8) .
C11A C12A 1.377(12) .
C12A C13A 1.383(10) .
C13A C14A 1.395(10) .
C13A C18A 1.501(13) .
C14A C15A 1.381(11) .
N4A C20A 1.347(9) .
N4A C16A 1.357(10) .
N4A Ni4 2.093(8) 1_565
C16A C17A 1.377(12) .
C17A C18A 1.371(10) .
C18A C19A 1.385(11) .
C19A C20A 1.373(12) .
N5 C25B 1.30(2) .
N5 C21A 1.338(15) .
N5 C25A 1.360(16) .
N5 C21B 1.369(18) .
N5 Ni2 2.127(7) .
C21A C22A 1.375(18) .
C22A C23A 1.36(2) .
C23A C24A 1.340(19) .
C23A C28A 1.53(3) .
C24A C25A 1.370(18) .
C21B C22B 1.44(2) .
C22B C23B 1.41(3) .
C23B C28B 1.41(3) .
C23B C24B 1.42(2) .
C24B C25B 1.37(2) .
N6A C26A 1.358(16) .
N6A C30A 1.369(16) .
N6A Ni2 2.112(15) 1_455
C26A C27A 1.360(17) .
C27A C28A 1.409(16) .
C28A C29A 1.411(16) .
C29A C30A 1.367(16) .
N6B C30B 1.29(2) .
N6B C26B 1.35(2) .
N6B Ni2 2.136(15) 1_455
C26B C27B 1.37(2) .
C27B C28B 1.42(2) .
C28B C29B 1.40(2) .
C29B C30B 1.39(2) .
N7A C31A 1.354(16) .
N7A C35A 1.374(17) .
N7A Ni8 2.097(15) .
C31A C32A 1.409(17) .
C32A C33A 1.405(17) .
C33A C34A 1.394(17) .
C33A C38A 1.48(3) .
C34A C35A 1.387(17) .
N7B C35B 1.33(2) .
N7B C31B 1.34(2) .
N7B Ni8 2.138(14) .
C31B C32B 1.39(2) .
C32B C33B 1.40(2) .
C33B C34B 1.37(2) .
C33B C38B 1.53(3) .
C34B C35B 1.409(19) .
N8 C36A 1.32(2) .
N8 C40B 1.32(2) .
N8 C40A 1.32(2) .
N8 C36B 1.33(3) .
N8 Ni8 2.132(6) 1_655
C36A C37A 1.42(2) .
C37A C38A 1.42(2) .
C38A C39A 1.42(2) .
C39A C40A 1.42(2) .
C36B C37B 1.36(2) .
C37B C38B 1.39(2) .
C38B C39B 1.40(3) .
C39B C40B 1.39(2) .
N9 C45 1.342(9) .
N9 C41 1.346(9) .
N9 Ni7 2.111(6) .
C41 C42 1.375(10) .
C42 C43 1.398(9) .
C43 C44 1.383(10) .
C43 C48A 1.42(3) .
C43 C48B 1.59(3) .
C44 C45 1.371(10) .
N10 C46B 1.318(18) .
N10 C50B 1.328(17) .
N10 C50A 1.358(15) .
N10 C46A 1.373(15) .
N10 Ni2 2.079(7) 1_556
C46A C47A 1.378(18) .
C47A C48A 1.41(2) .
C48A C49A 1.41(2) .
C49A C50A 1.362(18) .
C46B C47B 1.38(2) .
C47B C48B 1.37(4) .
C48B C49B 1.37(4) .
C49B C50B 1.34(2) .
N11 C51A 1.297(14) .
N11 C51B 1.299(18) .
N11 C55A 1.304(14) .
N11 C55B 1.412(18) .
N11 Ni8 2.083(6) .
C51A C52A 1.393(17) .
C52A C53A 1.37(2) .
C53A C54A 1.374(19) .
C53A C58 1.56(3) .
C54A C55A 1.393(17) .
C51B C52B 1.41(2) .
C52B C53B 1.36(4) .
C53B C58 1.41(3) .
C53B C54B 1.52(4) .
C54B C55B 1.36(2) .
N12 C60 1.344(9) .
N12 C56 1.348(9) .
N12 Ni6 2.120(6) .
C56 C57 1.388(10) .
C57 C58 1.386(10) .
C58 C59 1.392(10) .
C59 C60 1.374(10) .
N13 C61 1.323(9) .
N13 C65 1.325(6) .
N13 Ni6 2.093(6) .
C61 C62 1.385(10) .
C62 C63 1.395(10) .
C63 C64 1.383(11) .
C63 C66A 1.479(8) .
C63 C66B 1.539(8) .
C64 C65 1.389(8) .
C66A C70A 1.3900 .
C66A C67A 1.3900 .
C67A C68A 1.3899 .
C68A N14A 1.3900 .
N14A C69A 1.3901 .
N14A Ni2 2.142(3) .
C69A C70A 1.3900 .
C66B C70B 1.3899 .
C66B C67B 1.3901 .
C67B C68B 1.3899 .
C68B N14B 1.3901 .
N14B C69B 1.3901 .
N14B Ni2 2.064(3) .
C69B C70B 1.3900 .
N15 C75 1.330(4) .
N15 C71 1.3388 .
N15 Ni3 2.114(3) .
C71 C72 1.3810 .
C72 C73 1.383(7) .
C73 C74 1.414(9) .
C73 C78B 1.509(8) .
C73 C78A 1.523(8) .
C74 C75 1.400(8) .
N16A C76A 1.3900 .
N16A C80A 1.3901 .
N16A Ni3 2.124(3) 1_455
C76A C77A 1.3899 .
C77A C78A 1.3900 .
C78A C79A 1.3900 .
C79A C80A 1.3900 .
N16B C80B 1.3901 .
N16B C76B 1.3901 .
N16B Ni3 2.102(3) 1_455
C76B C77B 1.3899 .
C77B C78B 1.3900 .
C78B C79B 1.3900 .
C79B C80B 1.3900 .
N17A C85A 1.316(10) .
N17A C81A 1.341(10) .
N17A Ni3 2.114(7) .
C81A C82A 1.385(13) .
C82A C83A 1.408(12) .
C83A C84A 1.377(11) .
C83A C88 1.464(13) .
C84A C85A 1.380(12) .
N18 C86 1.331(10) .
N18 C90 1.335(9) .
N18 Ni1 2.121(7) .
C86 C87 1.399(12) .
C87 C88 1.383(10) .
C88 C89 1.376(10) .
C89 C90 1.388(11) .
N19 C95 1.342(9) .
N19 C91 1.348(9) .
N19 Ni1 2.089(6) .
C91 C92 1.393(10) .
C92 C93 1.379(10) .
C93 C94 1.386(10) .
C93 C98 1.488(11) .
C94 C95 1.374(10) .
N20 C96 1.334(9) .
N20 C100 1.344(9) .
N20 Ni1 2.101(6) 1_455
C96 C97 1.398(9) .
C97 C98 1.387(10) .
C98 C99 1.375(10) .
C99 C100 1.395(10) .
N21 C105 1.347(8) .
N21 C101 1.358(9) .
N21 Ni6 2.146(6) .
C101 C102 1.397(10) .
C102 C103 1.399(9) .
C103 C104 1.398(10) .
C103 C108 1.482(10) .
C104 C105 1.390(10) .
N22 C110 1.353(9) .
N22 C106 1.370(9) .
N22 Ni7 2.089(7) 1_565
C106 C107 1.367(10) .
C107 C108 1.400(10) .
C108 C109 1.422(9) .
C109 C110 1.372(10) .
N23 C115 1.342(9) .
N23 C111 1.353(9) .
N23 Ni6 2.121(7) .
C111 C112 1.392(11) .
C112 C113 1.403(10) .
C113 C114 1.401(10) .
C113 C118 1.455(11) .
C114 C115 1.391(10) .
N24 C116 1.350(9) .
N24 C120 1.356(9) .
N24 Ni7 2.128(7) .
C116 C117 1.386(10) .
C117 C118 1.401(9) .
C118 C119 1.399(9) .
C119 C120 1.392(10) .
N25 C121 1.358(9) .
N25 C125 1.362(10) .
N25 Ni1 2.104(7) .
C121 C122 1.376(11) .
C122 C123 1.390(10) .
C123 C124 1.379(10) .
C123 C128 1.468(12) .
C124 C125 1.370(11) .
N26 C130 1.329(10) .
N26 C126 1.358(9) .
N26 Ni3 2.114(7) 1_545
C126 C127 1.377(11) .
C127 C128 1.409(10) .
C128 C129 1.407(11) .
C129 C130 1.381(12) .
N27 C135 1.342(10) .
N27 C131 1.352(9) .
N27 Ni5 2.112(8) .
C131 C132 1.378(11) .
C132 C133 1.402(10) .
C133 C134 1.415(10) .
C133 C138 1.465(13) .
C134 C135 1.385(11) .
N28 C140 1.317(9) .
N28 C136 1.344(9) .
N28 Ni4 2.115(8) .
C136 C137 1.382(12) .
C137 C138 1.395(11) .
C138 C139 1.411(10) .
C139 C140 1.366(11) .
N29 C145 1.331(9) .
N29 C141 1.348(9) .
N29 Ni4 2.092(6) .
C141 C142 1.383(10) .
C142 C143 1.389(9) .
C143 C144 1.379(10) .
C143 C148 1.483(10) .
C144 C145 1.408(10) .
N30 C150 1.332(9) .
N30 C146 1.345(9) .
N30 Ni4 2.107(6) 1_655
C146 C147 1.373(10) .
C147 C148 1.386(9) .
C148 C149 1.391(9) .
C149 C150 1.384(10) .
N31 C151 1.346(9) .
N31 C155 1.348(9) .
N31 Ni5 2.107(7) .
C151 C152 1.370(10) .
C152 C153 1.369(10) .
C153 C154 1.396(10) .
C153 C158 1.498(10) .
C154 C155 1.369(10) .
N32 C160 1.333(9) .
N32 C156 1.346(9) .
N32 Ni5 2.107(6) 1_655
C156 C157 1.387(9) .
C157 C158 1.392(9) .
C158 C159 1.398(10) .
C159 C160 1.375(10) .
Ni1 O41 2.035(5) 1_455
Ni1 O9 2.037(5) .
Ni1 N20 2.101(6) 1_655
Ni2 O69 1.998(6) .
Ni2 O48 2.007(7) .
Ni2 N10 2.079(7) 1_554
Ni2 N6A 2.112(15) 1_655
Ni2 N6B 2.136(15) 1_655
Ni3 O2 2.063(5) .
Ni3 O1 2.070(5) .
Ni3 N16B 2.102(3) 1_655
Ni3 N26 2.114(7) 1_565
Ni3 N16A 2.124(3) 1_655
Ni4 O8 2.067(5) .
Ni4 O25 2.072(6) .
Ni4 N4A 2.093(8) 1_545
Ni4 N30 2.107(7) 1_455
Ni5 O6 2.039(6) 1_666
Ni5 O33 2.052(6) .
Ni5 N32 2.107(6) 1_455
Ni6 O20 2.021(5) .
Ni6 O3 2.026(5) .
Ni7 O4 2.018(5) .
Ni7 O5 2.019(5) .
Ni7 N22 2.089(7) 1_545
Ni7 N2 2.100(6) 1_544
Ni8 O22 1.996(7) .
Ni8 O54 2.013(6) .
Ni8 N8 2.132(6) 1_455
O1 V12A 1.641(6) .
O1 V12B 1.674(6) .
O2 V20 1.670(5) .
O3 V5 1.661(5) .
O4 V3 1.665(5) .
O5 V1 1.659(5) .
O6 V2 1.653(6) .
O6 Ni5 2.039(6) 1_444
O7 V7 1.774(6) .
O7 V6 1.832(6) .
O8 V6 1.655(5) 1_556
O9 V14B 1.585(14) .
O9 V14A 1.683(6) .
O10 V2 1.612(6) .
O11 V11 1.748(6) .
O11 V2 1.824(6) .
O12 V13 1.775(6) .
O12 V20 1.846(6) 1_655
O13 V13 1.767(6) .
O13 V6 1.821(5) .
O14 V7 1.748(5) .
O14 V5 1.834(6) .
O15A V12A 1.782(19) 1_655
O15A V24A 1.862(19) .
O15B V24B 1.83(2) .
O15B V12B 1.855(18) 1_655
O16A V15A 1.748(9) 1_455
O16A V14A 1.826(9) .
O17 V4 1.785(6) .
O17 V8 1.844(6) 1_455
O18 V4 1.612(6) .
O19 V4 1.781(6) .
O19 V2 1.822(6) .
O20 V10 1.666(5) .
O21 V7 1.757(6) 1_455
O21 V10 1.808(6) .
O22 V18B 1.625(10) .
O22 V18A 1.690(7) .
O23A V17A 1.749(13) .
O23A V23A 1.823(13) .
O23B V17B 1.778(13) .
O23B V23B 1.812(13) .
O24 V13 1.591(5) .
O25 V9B 1.55(2) .
O25 V9A 1.687(7) .
O26 V13 1.769(5) 1_445
O26 V1 1.814(5) .
O27 V8 1.786(6) .
O27 V5 1.788(6) .
O28 V6 1.624(5) .
O29 V10 1.608(6) .
O30A V15A 1.781(9) .
O30A V9A 1.865(8) .
O31 V18B 1.733(9) .
O31 V18A 1.782(7) .
O31 V9A 1.798(7) .
O31 V9B 1.81(2) .
O30B V15B 1.77(2) .
O30B V9B 1.85(2) .
O32A V21A 1.628(18) .
O32B V21B 1.602(16) .
O33 V19B 1.659(7) .
O33 V19A 1.675(7) .
O34A V19A 1.772(12) .
O34A V21A 1.805(15) 1_566
O34B V19B 1.795(12) .
O34B V21B 1.811(13) 1_566
O35 V4 1.764(6) .
O35 V10 1.812(6) .
O36A V15A 1.622(10) .
O37 V20 1.602(6) .
O38 V15A 1.723(7) .
O38 V22A 1.799(6) .
O38 V22B 1.901(12) .
O38 V15B 1.905(13) .
O39 V8 1.601(6) .
O40 V11 1.764(6) .
O40 V1 1.809(6) .
O41 V8 1.675(5) .
O41 Ni1 2.035(5) 1_655
O42A V16A 1.734(8) .
O42A V18A 1.824(9) .
O43 V11 1.605(6) .
O44 V11 1.768(5) 1_655
O44 V3 1.833(6) .
O45 V7 1.622(6) .
O46 V20 1.776(6) 1_645
O46 V3 1.801(6) .
O47 V3 1.607(6) .
O48 V21A 1.668(13) .
O48 V21B 1.682(12) .
O49A V17A 1.762(13) .
O49A V21A 1.854(15) 1_566
O49B V17B 1.747(12) .
O49B V21B 1.843(15) 1_566
O50A V16A 1.614(9) .
O51 V1 1.607(6) .
O52A V24A 1.732(13) .
O52A V19A 1.816(13) .
O52B V24B 1.746(13) .
O52B V19B 1.810(13) .
O53 V5 1.605(7) .
O54 V23A 1.636(7) .
O54 V23B 1.753(7) .
O55A V14A 1.620(9) .
O56A V16A 1.709(8) .
O56A V14A 1.813(8) .
O57A V9A 1.592(10) .
O57B V9B 1.79(3) .
O58A V22A 1.581(9) .
O59A V12A 1.626(14) .
O59B V12B 1.614(14) .
O60A V17A 1.600(16) .
O60B V17B 1.608(16) .
O61A V18A 1.618(8) .
O62A V16A 1.750(10) .
O62A V22A 1.803(10) .
O63A V24A 1.603(12) .
O63B V24B 1.648(12) .
O64A V17A 1.751(12) .
O64A V12A 1.822(12) .
O64B V17B 1.770(12) .
O64B V12B 1.806(11) .
O65A V19A 1.637(13) .
O65B V19B 1.615(12) .
O67A V24A 1.767(11) .
O67A V23A 1.807(11) .
O67B V24B 1.748(11) .
O67B V23B 1.805(11) .
O68A V23A 1.620(11) .
O68B V23B 1.623(11) .
O69 V22A 1.642(7) 1_554
O69 V22B 1.744(12) 1_554
V4 V8 3.114(2) 1_455
V6 O8 1.655(5) 1_554
V7 O21 1.757(6) 1_655
V8 O17 1.844(6) 1_655
V8 V4 3.114(2) 1_655
V11 O44 1.768(5) 1_455
V12A O15A 1.782(19) 1_455
V12B O15B 1.855(18) 1_455
V13 O26 1.769(5) 1_665
V15A O16A 1.748(9) 1_655
V20 O46 1.776(6) 1_465
V20 O12 1.846(6) 1_455
V21A O34A 1.805(15) 1_544
V21A O49A 1.854(15) 1_544
V21B O34B 1.811(13) 1_544
V21B O49B 1.843(15) 1_544
V22A O69 1.642(7) 1_556
V14B O55B 1.68(3) .
V14B O16B 1.77(3) .
V14B O56B 1.78(3) .
O16B V15B 1.82(4) 1_455
O56B V16B 1.84(3) .
V16B O50B 1.68(3) .
V16B O62B 1.695(19) .
V16B O42B 1.77(3) .
O62B V22B 1.86(4) .
V18B O61B 1.66(4) .
V18B O42B 1.88(3) .
V22B O58B 1.52(3) .
V22B O69 1.744(12) 1_556
V15B O36B 1.61(4) .
V15B O16B 1.82(4) 1_655
V15B V9B 2.95(2) .
