#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/39/7213916.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_7213916
loop_
_publ_author_name
'Jiang, Xiang'
'Li, Zijian'
'Zhai, Yanyun'
'Yan, Ge'
'Xia, Hua'
'Li, Zhaohao'
_publ_section_title
;
 Porous coordination polymers based on azamacrocyclic complex: syntheses,
 solvent-induced reversible crystal-to-crystal transformation and gas
 sorption properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              805
_journal_paper_doi               10.1039/c3ce42021c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
; 
 C60 H60 N18 Ni O12, C60 H56 N18 Ni O12, 3(C12 H26 N6 Ni),
 C12 H26 N6 Ni O2 
;
_chemical_formula_sum            'C168 H220 N60 Ni6 O26'
_chemical_formula_weight         3848.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                97.850(4)
_cell_angle_beta                 94.141(4)
_cell_angle_gamma                97.048(4)
_cell_formula_units_Z            1
_cell_length_a                   8.1401(14)
_cell_length_b                   18.984(3)
_cell_length_c                   35.484(6)
_cell_measurement_reflns_used    3430
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.98
_cell_measurement_theta_min      2.19
_cell_volume                     5368.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.1602
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            40554
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         0.58
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.9276
_exptl_absorpt_correction_T_min  0.8817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         1.061
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         18736
_refine_ls_number_restraints     1022
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1636
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1025P)²+0.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2432
_reflns_number_gt                7957
_reflns_number_total             18736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42021c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5368.9(15)
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7213916
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Ni5 Ni 0.4860(4) 0.49348(16) 0.49458(7) 0.0788(5) Uiso 0.50 1 d PDU . .
C82 C 0.6265(11) 0.3917(4) 0.53239(19) 0.177(3) Uiso 1 1 d DU . .
H82A H 0.7434 0.4145 0.5340 0.213 Uiso 1 1 calc R . .
H82B H 0.6275 0.3407 0.5354 0.213 Uiso 1 1 calc R . .
N28 N 0.5472(10) 0.3953(5) 0.49503(18) 0.190(2) Uiso 1 1 d DU . .
C79 C 0.6747(10) 0.3938(5) 0.4634(2) 0.182(2) Uiso 1 1 d DU . .
H79A H 0.7502 0.4395 0.4654 0.219 Uiso 1 1 calc R . .
H79B H 0.7398 0.3531 0.4632 0.219 Uiso 1 1 calc R . .
N29 N 0.5461(11) 0.3839(5) 0.4304(2) 0.195(2) Uiso 1 1 d DU . .
C80 C 0.3785(10) 0.3442(5) 0.4379(2) 0.202(3) Uiso 1 1 d DU . .
H80A H 0.3545 0.2964 0.4220 0.242 Uiso 1 1 calc R . .
H80B H 0.2866 0.3723 0.4329 0.242 Uiso 1 1 calc R . .
C81 C 0.4044(10) 0.3373(5) 0.4809(2) 0.177(3) Uiso 1 1 d DU . .
H81A H 0.3039 0.3458 0.4940 0.213 Uiso 1 1 calc R . .
H81B H 0.4334 0.2894 0.4845 0.213 Uiso 1 1 calc R . .
C83 C 0.5297(12) 0.4516(4) 0.4137(3) 0.184(3) Uiso 1 1 d DU . .
H83A H 0.6399 0.4750 0.4087 0.220 Uiso 1 1 calc R . .
H83B H 0.4570 0.4412 0.3894 0.220 Uiso 1 1 calc R . .
N30 N 0.4565(11) 0.4969(4) 0.4423(2) 0.190(2) Uiso 1 1 d DU . .
H30 H 0.3444 0.4791 0.4370 0.228 Uiso 1 1 calc R . .
C84 C 0.4555(13) 0.5729(4) 0.4359(2) 0.178(3) Uiso 1 1 d DU . .
H84A H 0.5705 0.5969 0.4358 0.214 Uiso 1 1 calc R . .
H84B H 0.3935 0.5749 0.4111 0.214 Uiso 1 1 calc R . .
O13 O 0.1977(13) 0.4892(9) 0.4911(4) 0.179(4) Uiso 0.50 1 d PDU . .
O14 O 0.7488(14) 0.5371(7) 0.4907(4) 0.153(3) Uiso 0.50 1 d PDU . .
C52 C 0.7277(9) 1.0010(3) 0.4440(2) 0.061(2) Uiso 0.672(4) 1 d PDU . 1
H52A H 0.6257 0.9819 0.4288 0.091 Uiso 0.672(4) 1 d PR . 1
H52B H 0.7135 1.0452 0.4595 0.091 Uiso 0.672(4) 1 d PR . 1
H52C H 0.8144 1.0099 0.4277 0.091 Uiso 0.672(4) 1 d PR . 1
N13 N 0.7706(8) 0.9502(3) 0.46842(16) 0.0478(15) Uiso 0.672(4) 1 d PDU . 1
C49 C 0.6516(8) 0.9382(3) 0.49756(17) 0.052(2) Uiso 0.672(4) 1 d PDU . 1
H49A H 0.5404 0.9263 0.4854 0.063 Uiso 0.672(4) 1 d PR . 1
H49B H 0.6571 0.9789 0.5171 0.063 Uiso 0.672(4) 1 d PR . 1
N14 N 0.7041(8) 0.8757(3) 0.51295(16) 0.0618(18) Uiso 0.672(4) 1 d PDU . 1
C50 C 0.7646(11) 0.8291(3) 0.47996(19) 0.068(2) Uiso 0.672(4) 1 d PDU . 1
H50A H 0.6885 0.7857 0.4725 0.081 Uiso 0.672(4) 1 d PR . 1
H50B H 0.8723 0.8168 0.4871 0.081 Uiso 0.672(4) 1 d PR . 1
C51 C 0.7780(10) 0.8767(3) 0.44736(18) 0.060(2) Uiso 0.672(4) 1 d PDU . 1
H51A H 0.8787 0.8745 0.4350 0.073 Uiso 0.672(4) 1 d PR . 1
H51B H 0.6840 0.8628 0.4287 0.073 Uiso 0.672(4) 1 d PR . 1
C53 C 0.8337(8) 0.8943(4) 0.54524(19) 0.064(2) Uiso 0.672(4) 1 d PDU . 1
H53A H 0.8486 0.8523 0.5567 0.077 Uiso 0.672(4) 1 d PR . 1
H53B H 0.7908 0.9274 0.5637 0.077 Uiso 0.672(4) 1 d PR . 1
N15 N 0.9947(7) 0.9303(4) 0.53570(18) 0.0512(18) Uiso 0.672(4) 1 d PDU . 1
H15X H 1.0462 0.8945 0.5248 0.061 Uiso 0.672(4) 1 d PR . 1
C54 C 1.1046(9) 0.9623(4) 0.5708(2) 0.072(3) Uiso 0.672(4) 1 d PDU . 1
H54A H 1.1081 0.9281 0.5883 0.108 Uiso 0.672(4) 1 d PR . 1
H54B H 1.2151 0.9769 0.5645 0.108 Uiso 0.672(4) 1 d PR . 1
H54C H 1.0591 1.0034 0.5824 0.108 Uiso 0.672(4) 1 d PR . 1
C152 C 0.7894(14) 0.8703(5) 0.4994(2) 0.068(3) Uiso 0.328(4) 1 d PDU . 2
H15A H 0.6973 0.8336 0.4907 0.101 Uiso 0.328(4) 1 d PR . 2
H15B H 0.8916 0.8511 0.4956 0.101 Uiso 0.328(4) 1 d PR . 2
H15C H 0.7854 0.8870 0.5260 0.101 Uiso 0.328(4) 1 d PR . 2
N113 N 0.7933(12) 0.9302(5) 0.4785(2) 0.051(3) Uiso 0.328(4) 1 d PDU . 2
C149 C 0.8078(13) 0.9075(4) 0.4359(2) 0.062(3) Uiso 0.328(4) 1 d PDU . 2
H14A H 0.7379 0.8640 0.4251 0.074 Uiso 0.328(4) 1 d PR . 2
H14B H 0.9213 0.9029 0.4316 0.074 Uiso 0.328(4) 1 d PR . 2
N114 N 0.7536(13) 0.9697(6) 0.4193(3) 0.070(3) Uiso 0.328(4) 1 d PDU . 2
C150 C 0.6252(11) 0.9998(6) 0.4427(3) 0.067(4) Uiso 0.328(4) 1 d PDU . 2
H15D H 0.5184 0.9884 0.4284 0.081 Uiso 0.328(4) 1 d PR . 2
H15E H 0.6483 1.0508 0.4501 0.081 Uiso 0.328(4) 1 d PR . 2
C151 C 0.6279(12) 0.9606(6) 0.4788(3) 0.062(3) Uiso 0.328(4) 1 d PDU . 2
H15F H 0.6289 0.9936 0.5019 0.074 Uiso 0.328(4) 1 d PR . 2
H15G H 0.5349 0.9237 0.4773 0.074 Uiso 0.328(4) 1 d PR . 2
C153 C 0.9009(11) 1.0273(6) 0.4208(3) 0.063(4) Uiso 0.328(4) 1 d PDU . 2
H15H H 0.8693 1.0574 0.4026 0.076 Uiso 0.328(4) 1 d PR . 2
H15W H 0.9902 1.0037 0.4111 0.076 Uiso 0.328(4) 1 d PR . 2
N115 N 0.9718(13) 1.0721(8) 0.4569(3) 0.053(4) Uiso 0.328(4) 1 d PDU . 2
H11C H 0.9068 1.1059 0.4638 0.064 Uiso 0.328(4) 1 d PR . 2
C154 C 1.1461(14) 1.1012(9) 0.4576(3) 0.066(5) Uiso 0.328(4) 1 d PDU . 2
H15I H 1.1611 1.1356 0.4403 0.099 Uiso 0.328(4) 1 d PR . 2
H15J H 1.1815 1.1242 0.4832 0.099 Uiso 0.328(4) 1 d PR . 2
H15K H 1.2110 1.0631 0.4509 0.099 Uiso 0.328(4) 1 d PR . 2
Ni2 Ni 0.29320(11) 0.29330(4) 0.21776(3) 0.0299(3) Uani 0.7847(14) 1 d PU A 5
C62 C -0.0288(7) 0.2283(3) 0.19200(14) 0.0456(16) Uiso 0.7847(14) 1 d PDU A 5
H62A H -0.0872 0.2691 0.1969 0.055 Uiso 0.7847(14) 1 d PR A 5
H62B H -0.1077 0.1854 0.1878 0.055 Uiso 0.7847(14) 1 d PR A 5
N16 N 0.0942(6) 0.2274(3) 0.22424(12) 0.0432(13) Uiso 0.7847(14) 1 d PDU A 5
C55 C 0.0235(7) 0.2499(3) 0.26066(14) 0.0503(17) Uiso 0.7847(14) 1 d PDU A 5
H55A H -0.0896 0.2282 0.2602 0.060 Uiso 0.7847(14) 1 d PR A 5
H55B H 0.0281 0.3011 0.2656 0.060 Uiso 0.7847(14) 1 d PR A 5
N17 N 0.1307(7) 0.2230(3) 0.28953(15) 0.0586(15) Uiso 0.7847(14) 1 d PDU A 5
C64 C 0.1683(9) 0.1530(3) 0.27127(17) 0.0602(19) Uiso 0.7847(14) 1 d PDU A 5
H64A H 0.0914 0.1156 0.2783 0.072 Uiso 0.7847(14) 1 d PR A 5
H64B H 0.2793 0.1451 0.2789 0.072 Uiso 0.7847(14) 1 d PR A 5
C63 C 0.1428(8) 0.1546(3) 0.22730(15) 0.0462(16) Uiso 0.7847(14) 1 d PDU A 5
H63A H 0.2447 0.1487 0.2159 0.055 Uiso 0.7847(14) 1 d PR A 5
H63B H 0.0575 0.1174 0.2151 0.055 Uiso 0.7847(14) 1 d PR A 5
C56 C 0.2841(7) 0.2750(3) 0.29981(18) 0.0583(18) Uiso 0.7847(14) 1 d PDU A 5
H56A H 0.3502 0.2599 0.3200 0.070 Uiso 0.7847(14) 1 d PR A 5
H56B H 0.2533 0.3208 0.3094 0.070 Uiso 0.7847(14) 1 d PR A 5
N18 N 0.3864(6) 0.2843(2) 0.26751(13) 0.0346(12) Uiso 0.7847(14) 1 d PDU A 5
H18A H 0.4387 0.2450 0.2641 0.042 Uiso 0.7847(14) 1 d PR A 5
C57 C 0.5231(8) 0.3459(4) 0.27996(17) 0.0583(17) Uiso 0.7847(14) 1 d PDU A 5
H57A H 0.5972 0.3362 0.3003 0.070 Uiso 0.7847(14) 1 d PR A 5
H57B H 0.4760 0.3887 0.2883 0.070 Uiso 0.7847(14) 1 d PR A 5
C58 C 0.6118(7) 0.3541(3) 0.24422(14) 0.0450(16) Uiso 0.7847(14) 1 d PDU A 5
H58A H 0.6714 0.3141 0.2382 0.054 Uiso 0.7847(14) 1 d PR A 5
H58B H 0.6892 0.3974 0.2479 0.054 Uiso 0.7847(14) 1 d PR A 5
N19 N 0.4855(6) 0.3562(2) 0.21291(12) 0.0383(12) Uiso 0.7847(14) 1 d PDU A 5
C59 C 0.5608(7) 0.3363(3) 0.17499(14) 0.0419(16) Uiso 0.7847(14) 1 d PDU A 5
H59A H 0.5631 0.2855 0.1693 0.050 Uiso 0.7847(14) 1 d PR A 5
H59B H 0.6710 0.3611 0.1751 0.050 Uiso 0.7847(14) 1 d PR A 5
N20 N 0.4449(6) 0.3607(3) 0.14785(14) 0.0494(14) Uiso 0.7847(14) 1 d PDU A 5
C66 C 0.4102(9) 0.4314(3) 0.16718(17) 0.0584(18) Uiso 0.7847(14) 1 d PDU A 5
H66A H 0.2966 0.4372 0.1607 0.070 Uiso 0.7847(14) 1 d PR A 5
H66B H 0.4814 0.4702 0.1596 0.070 Uiso 0.7847(14) 1 d PR A 5
C65 C 0.4393(8) 0.4278(3) 0.21054(15) 0.0454(16) Uiso 0.7847(14) 1 d PDU A 5
H65A H 0.5277 0.4644 0.2219 0.055 Uiso 0.7847(14) 1 d PR A 5
H65B H 0.3411 0.4345 0.2233 0.055 Uiso 0.7847(14) 1 d PR A 5
C60 C 0.3012(7) 0.3094(3) 0.13672(17) 0.0504(16) Uiso 0.7847(14) 1 d PDU A 5
H60A H 0.3362 0.2640 0.1277 0.060 Uiso 0.7847(14) 1 d PR A 5
H60B H 0.2374 0.3239 0.1160 0.060 Uiso 0.7847(14) 1 d PR A 5
N21 N 0.1945(6) 0.2990(3) 0.16861(13) 0.0370(12) Uiso 0.7847(14) 1 d PDU A 5
H21A H 0.1368 0.3367 0.1712 0.044 Uiso 0.7847(14) 1 d PR A 5
C61 C 0.0703(8) 0.2355(3) 0.15750(16) 0.0493(16) Uiso 0.7847(14) 1 d PDU A 5
H61A H 0.0002 0.2400 0.1353 0.059 Uiso 0.7847(14) 1 d PR A 5
H61B H 0.1254 0.1938 0.1521 0.059 Uiso 0.7847(14) 1 d PR A 5
Ni2' Ni 0.2906(5) 0.28384(19) 0.22768(11) 0.0322(10) Uani 0.2153(14) 1 d PDU A
6
C162 C 0.1159(16) 0.1710(6) 0.2480(2) 0.054(3) Uiso 0.2153(14) 1 d PDU A 6
H16A H 0.1926 0.1367 0.2441 0.065 Uiso 0.2153(14) 1 d PR A 6
H16B H 0.0080 0.1459 0.2502 0.065 Uiso 0.2153(14) 1 d PR A 6
N116 N 0.1186(14) 0.2159(7) 0.2165(2) 0.046(3) Uiso 0.2153(14) 1 d PDU A 6
C155 C 0.1353(13) 0.1684(5) 0.1800(2) 0.055(4) Uiso 0.2153(14) 1 d PDU A 6
H15L H 0.0776 0.1208 0.1789 0.066 Uiso 0.2153(14) 1 d PR A 6
H15M H 0.2501 0.1657 0.1762 0.066 Uiso 0.2153(14) 1 d PR A 6
N117 N 0.0573(14) 0.2073(7) 0.1514(3) 0.050(3) Uiso 0.2153(14) 1 d PDU A 6
C164 C -0.0818(11) 0.2398(8) 0.1686(3) 0.046(3) Uiso 0.2153(14) 1 d PDU A 6
H16C H -0.1844 0.2089 0.1606 0.055 Uiso 0.2153(14) 1 d PR A 6
H16D H -0.0917 0.2864 0.1618 0.055 Uiso 0.2153(14) 1 d PR A 6
C163 C -0.0388(14) 0.2456(7) 0.2124(3) 0.042(3) Uiso 0.2153(14) 1 d PDU A 6
H16E H -0.0263 0.2945 0.2247 0.051 Uiso 0.2153(14) 1 d PR A 6
H16F H -0.1232 0.2178 0.2237 0.051 Uiso 0.2153(14) 1 d PR A 6
C156 C 0.1820(13) 0.2647(6) 0.1426(3) 0.049(3) Uiso 0.2153(14) 1 d PDU A 6
H15N H 0.1312 0.2880 0.1233 0.059 Uiso 0.2153(14) 1 d PR A 6
H15O H 0.2744 0.2444 0.1323 0.059 Uiso 0.2153(14) 1 d PR A 6
N118 N 0.2447(16) 0.3197(7) 0.1759(4) 0.039(3) Uiso 0.2153(14) 1 d PDU A 6
H11B H 0.1673 0.3495 0.1792 0.046 Uiso 0.2153(14) 1 d PR A 6
C157 C 0.3951(18) 0.3649(8) 0.1650(3) 0.046(3) Uiso 0.2153(14) 1 d PDU A 6
H15P H 0.3713 0.3899 0.1439 0.055 Uiso 0.2153(14) 1 d PR A 6
H15Q H 0.4796 0.3352 0.1589 0.055 Uiso 0.2153(14) 1 d PR A 6
C158 C 0.4481(17) 0.4200(5) 0.2012(2) 0.038(3) Uiso 0.2153(14) 1 d PDU A 6
H15R H 0.3691 0.4532 0.2058 0.046 Uiso 0.2153(14) 1 d PR A 6
H15S H 0.5547 0.4466 0.1994 0.046 Uiso 0.2153(14) 1 d PR A 6
N119 N 0.4576(13) 0.3750(7) 0.2328(2) 0.036(3) Uiso 0.2153(14) 1 d PDU A 6
C159 C 0.4616(14) 0.4237(5) 0.2696(2) 0.050(4) Uiso 0.2153(14) 1 d PDU A 6
H15T H 0.3505 0.4308 0.2751 0.060 Uiso 0.2153(14) 1 d PR A 6
H15U H 0.5279 0.4694 0.2704 0.060 Uiso 0.2153(14) 1 d PR A 6
N120 N 0.5367(15) 0.3788(7) 0.2956(3) 0.057(3) Uiso 0.2153(14) 1 d PDU A 6
C166 C 0.6696(11) 0.3451(8) 0.2757(3) 0.054(4) Uiso 0.2153(14) 1 d PDU A 6
H16G H 0.6672 0.2965 0.2806 0.065 Uiso 0.2153(14) 1 d PR A 6
H16H H 0.7773 0.3710 0.2844 0.065 Uiso 0.2153(14) 1 d PR A 6
C165 C 0.6181(15) 0.3446(8) 0.2326(3) 0.042(3) Uiso 0.2153(14) 1 d PDU A 6
H16I H 0.7021 0.3753 0.2228 0.050 Uiso 0.2153(14) 1 d PR A 6
H16J H 0.6069 0.2975 0.2181 0.050 Uiso 0.2153(14) 1 d PR A 6
C160 C 0.4051(13) 0.3212(5) 0.3017(3) 0.058(3) Uiso 0.2153(14) 1 d PDU A 6
H16K H 0.3092 0.3434 0.3084 0.070 Uiso 0.2153(14) 1 d PR A 6
H16L H 0.4478 0.3030 0.3239 0.070 Uiso 0.2153(14) 1 d PR A 6
N121 N 0.3464(15) 0.2568(8) 0.2758(5) 0.053(3) Uiso 0.2153(14) 1 d PDU A 6
H12D H 0.4233 0.2265 0.2746 0.063 Uiso 0.2153(14) 1 d PR A 6
C161 C 0.1735(16) 0.2260(8) 0.2851(3) 0.058(3) Uiso 0.2153(14) 1 d PDU A 6
H16M H 0.1793 0.2024 0.3074 0.069 Uiso 0.2153(14) 1 d PR A 6
H16O H 0.0988 0.2612 0.2886 0.069 Uiso 0.2153(14) 1 d PR A 6
N12 N -0.0452(5) 0.7929(2) 0.31073(11) 0.0446(11) Uani 0.396(4) 1 d PDU B 3
H12A H -0.0804 0.8334 0.3216 0.054 Uiso 0.396(4) 1 d PR B 3
C42 C -0.0208(14) 0.7398(5) 0.3359(3) 0.044(2) Uiso 0.396(4) 1 d PDU B 3
C43 C -0.0786(16) 0.7546(6) 0.3716(3) 0.053(3) Uiso 0.396(4) 1 d PDU B 3
H43A H -0.1138 0.8007 0.3786 0.063 Uiso 0.396(4) 1 d PR B 3
C44 C -0.0926(16) 0.7076(5) 0.3974(3) 0.063(3) Uiso 0.396(4) 1 d PDU B 3
H44A H -0.1529 0.7169 0.4194 0.075 Uiso 0.396(4) 1 d PR B 3
C45 C -0.0191(14) 0.6457(5) 0.3914(2) 0.065(3) Uiso 0.396(4) 1 d PDU B 3
C46 C 0.0622(16) 0.6344(6) 0.3583(2) 0.059(3) Uiso 0.396(4) 1 d PDU B 3
H46A H 0.1241 0.5945 0.3547 0.070 Uiso 0.396(4) 1 d PR B 3
C47 C 0.0547(16) 0.6765(5) 0.3301(3) 0.049(3) Uiso 0.396(4) 1 d PDU B 3
H47A H 0.1018 0.6638 0.3065 0.059 Uiso 0.396(4) 1 d PR B 3
C48 C -0.0071(16) 0.5979(5) 0.4208(3) 0.086(4) Uiso 0.396(4) 1 d PDU B 3
O11 O -0.0684(14) 0.6112(6) 0.4531(2) 0.086(3) Uiso 0.396(4) 1 d PDU B 3
O12 O 0.0490(16) 0.5378(5) 0.4118(3) 0.118(4) Uiso 0.396(4) 1 d PDU B 3
N12' N -0.0452(5) 0.7929(2) 0.31073(11) 0.0446(11) Uani 0.604(4) 1 d PDU B 4
H12B H -0.0616 0.8399 0.3196 0.054 Uiso 0.604(4) 1 d PR B 4
C42' C -0.0537(10) 0.7439(4) 0.3344(2) 0.0404(17) Uiso 0.604(4) 1 d PDU B 4
C43' C -0.1294(12) 0.7580(4) 0.3671(2) 0.055(2) Uiso 0.604(4) 1 d PDU B 4
H43B H -0.1739 0.8026 0.3720 0.067 Uiso 0.604(4) 1 d PR B 4
C44' C -0.1399(12) 0.7118(4) 0.3929(2) 0.060(2) Uiso 0.604(4) 1 d PDU B 4
H44B H -0.1930 0.7232 0.4158 0.072 Uiso 0.604(4) 1 d PR B 4
C45' C -0.0747(11) 0.6480(4) 0.3866(2) 0.058(2) Uiso 0.604(4) 1 d PDU B 4
C46' C 0.0011(11) 0.6334(4) 0.35293(19) 0.049(2) Uiso 0.604(4) 1 d PDU B 4
H46B H 0.0404 0.5877 0.3475 0.058 Uiso 0.604(4) 1 d PR B 4
C47' C 0.0164(11) 0.6805(4) 0.3273(2) 0.050(2) Uiso 0.604(4) 1 d PDU B 4
H47B H 0.0760 0.6709 0.3051 0.059 Uiso 0.604(4) 1 d PR B 4
C48' C -0.0911(12) 0.5951(4) 0.4136(2) 0.072(3) Uiso 0.604(4) 1 d PDU B 4
O11' O -0.1452(10) 0.6139(4) 0.44633(19) 0.092(3) Uiso 0.604(4) 1 d PDU B 4
O12' O -0.0765(10) 0.5292(3) 0.4019(2) 0.089(2) Uiso 0.604(4) 1 d PDU B 4
C1 C 1.4849(6) 0.7642(3) 0.29511(13) 0.0398(14) Uani 1 1 d . . .
C2 C 1.5590(6) 0.7273(2) 0.23748(13) 0.0344(13) Uani 1 1 d . . .
C3 C 1.4537(6) 0.8290(2) 0.24902(13) 0.0350(13) Uani 1 1 d . . .
C4 C 1.4004(6) 0.7855(3) 0.36199(14) 0.0423(15) Uani 1 1 d . . .
C5 C 1.3372(6) 0.8492(3) 0.36320(15) 0.0452(15) Uani 1 1 d . . .
H5A H 1.3393 0.8732 0.3414 0.054 Uiso 1 1 calc R . .
C6 C 1.2697(7) 0.8798(3) 0.39563(14) 0.0472(16) Uani 1 1 d . . .
H6A H 1.2247 0.9236 0.3951 0.057 Uiso 1 1 calc R . .
C7 C 1.2663(7) 0.8487(3) 0.42804(14) 0.0467(16) Uani 1 1 d . . .
C8 C 1.3297(8) 0.7850(3) 0.42685(15) 0.0636(19) Uani 1 1 d D . .
H8A H 1.3271 0.7619 0.4490 0.076 Uiso 1 1 calc R . .
C9 C 1.3976(7) 0.7520(3) 0.39529(15) 0.0549(17) Uani 1 1 d . . .
H9A H 1.4412 0.7080 0.3960 0.066 Uiso 1 1 calc R . .
C10 C 1.1912(7) 0.8786(3) 0.46257(14) 0.0495(16) Uani 1 1 d . . .
C11 C 1.7032(6) 0.6220(2) 0.21293(14) 0.0367(14) Uani 1 1 d . . .
C12 C 1.7595(6) 0.5994(3) 0.24671(15) 0.0404(14) Uani 1 1 d . . .
H12C H 1.7354 0.6235 0.2705 0.048 Uiso 1 1 calc R . .
C13 C 1.8497(6) 0.5425(2) 0.24600(15) 0.0409(15) Uani 1 1 d . . .
H13B H 1.8865 0.5276 0.2693 0.049 Uiso 1 1 calc R . .
C14 C 1.8878(6) 0.5062(2) 0.21116(15) 0.0392(14) Uani 1 1 d . . .
C15 C 1.8279(6) 0.5287(3) 0.17810(15) 0.0449(15) Uani 1 1 d . . .
H15V H 1.8483 0.5035 0.1542 0.054 Uiso 1 1 calc R . .
C16 C 1.7389(6) 0.5866(2) 0.17822(14) 0.0391(14) Uani 1 1 d . . .
H16N H 1.7031 0.6018 0.1549 0.047 Uiso 1 1 calc R . .
C17 C 1.9862(6) 0.4433(3) 0.21086(19) 0.0565(18) Uani 1 1 d . . .
C18 C 1.3760(6) 0.9092(3) 0.20212(14) 0.0401(15) Uani 1 1 d . . .
C19 C 1.4229(8) 0.8724(3) 0.16911(15) 0.0587(18) Uani 1 1 d . . .
H19A H 1.4713 0.8297 0.1706 0.070 Uiso 1 1 calc R . .
C20 C 1.4014(7) 0.8959(3) 0.13375(16) 0.0539(17) Uani 1 1 d . . .
H20A H 1.4341 0.8688 0.1117 0.065 Uiso 1 1 calc R . .
C21 C 1.3327(6) 0.9585(3) 0.13039(14) 0.0419(15) Uani 1 1 d . . .
C22 C 1.2827(7) 0.9953(3) 0.16337(16) 0.0531(17) Uani 1 1 d . . .
H22A H 1.2336 1.0379 0.1619 0.064 Uiso 1 1 calc R . .
C23 C 1.3029(6) 0.9714(3) 0.19793(15) 0.0452(16) Uani 1 1 d . . .
H23A H 1.2664 0.9978 0.2198 0.054 Uiso 1 1 calc R . .
C24 C 1.3150(6) 0.9832(3) 0.09312(16) 0.0511(17) Uani 1 1 d . . .
C25 C 0.0600(6) 0.7367(3) 0.21844(14) 0.0404(15) Uani 1 1 d . . .
C26 C -0.0551(6) 0.8381(2) 0.22011(13) 0.0324(13) Uani 1 1 d . . .
C27 C -0.0190(6) 0.7905(3) 0.27365(14) 0.0418(15) Uani 1 1 d . . .
C28 C 0.1719(6) 0.6648(2) 0.16326(13) 0.0353(14) Uani 1 1 d . . .
C29 C 0.1632(7) 0.7130(3) 0.13773(15) 0.0520(16) Uani 1 1 d . . .
H29A H 0.1274 0.7584 0.1449 0.062 Uiso 1 1 calc R . .
C30 C 0.2098(7) 0.6925(3) 0.10013(14) 0.0489(15) Uani 1 1 d . . .
H30A H 0.2046 0.7244 0.0818 0.059 Uiso 1 1 calc R . .
C31 C 0.2622(5) 0.6268(2) 0.09039(13) 0.0335(13) Uani 1 1 d . . .
C32 C 0.2651(6) 0.5808(3) 0.11614(14) 0.0422(15) Uani 1 1 d . . .
H32A H 0.2978 0.5350 0.1087 0.051 Uiso 1 1 calc R . .
C33 C 0.2222(6) 0.5978(2) 0.15314(14) 0.0414(14) Uani 1 1 d . . .
H33A H 0.2269 0.5648 0.1709 0.050 Uiso 1 1 calc R . .
C34 C 0.3225(6) 0.6089(3) 0.05039(14) 0.0451(15) Uani 1 1 d . . .
C35 C -0.1721(6) 0.9521(2) 0.20933(14) 0.0347(13) Uani 1 1 d . . .
C36 C -0.2114(7) 0.9888(2) 0.18070(15) 0.0446(15) Uani 1 1 d . . .
H36A H -0.1854 0.9726 0.1556 0.053 Uiso 1 1 calc R . .
C37 C -0.2889(6) 1.0496(3) 0.18739(15) 0.0393(14) Uani 1 1 d . . .
H37A H -0.3195 1.0736 0.1667 0.047 Uiso 1 1 calc R . .
C38 C -0.3222(6) 1.0760(2) 0.22402(14) 0.0377(14) Uani 1 1 d . . .
C39 C -0.2775(6) 1.0375(3) 0.25379(14) 0.0444(15) Uani 1 1 d . . .
H39A H -0.2990 1.0546 0.2791 0.053 Uiso 1 1 calc R . .
C40 C -0.2038(6) 0.9759(3) 0.24712(14) 0.0434(15) Uani 1 1 d . . .
H40A H -0.1753 0.9505 0.2674 0.052 Uiso 1 1 calc R . .
C41 C -0.4083(6) 1.1423(3) 0.23096(16) 0.0423(15) Uani 1 1 d . . .
C67 C 0.7600(7) 0.0817(3) 0.03325(17) 0.0600(18) Uani 1 1 d . . .
H67A H 0.7626 0.1018 0.0090 0.072 Uiso 1 1 calc R . .
H67B H 0.6475 0.0818 0.0421 0.072 Uiso 1 1 calc R . .
C68 C 0.9010(8) 0.0726(3) 0.09141(15) 0.0637(19) Uani 1 1 d . . .
H68A H 0.8249 0.0823 0.1115 0.076 Uiso 1 1 calc R . .
H68B H 1.0161 0.0782 0.1036 0.076 Uiso 1 1 calc R . .
C69 C 0.8530(7) -0.0014(3) 0.06936(14) 0.0569(18) Uani 1 1 d . . .
H69A H 0.9468 -0.0298 0.0709 0.068 Uiso 1 1 calc R . .
H69B H 0.7567 -0.0267 0.0798 0.068 Uiso 1 1 calc R . .
C70 C 0.6719(8) -0.0446(3) 0.00877(17) 0.067(2) Uani 1 1 d . . .
H70A H 0.6173 -0.0248 -0.0125 0.080 Uiso 1 1 calc R . .
H70B H 0.5879 -0.0561 0.0266 0.080 Uiso 1 1 calc R . .
C71 C 1.0408(7) 0.1450(3) 0.04677(15) 0.0568(18) Uani 1 1 d . . .
H71A H 1.1179 0.1746 0.0674 0.068 Uiso 1 1 calc R . .
H71B H 1.0178 0.1755 0.0270 0.068 Uiso 1 1 calc R . .
C72 C 1.2559(8) 0.1127(3) 0.00670(16) 0.0622(19) Uani 1 1 d . . .
H72A H 1.3412 0.1477 0.0229 0.075 Uiso 1 1 calc R . .
H72B H 1.2092 0.1356 -0.0143 0.075 Uiso 1 1 calc R . .
C73 C 0.1521(6) 0.4360(3) -0.00779(14) 0.0421(15) Uani 1 1 d . . .
H73A H 0.1548 0.4711 0.0157 0.051 Uiso 1 1 calc R . .
H73B H 0.0384 0.4281 -0.0209 0.051 Uiso 1 1 calc R . .
C74 C 0.2577(7) 0.3365(3) -0.03559(15) 0.0585(17) Uani 1 1 d . . .
H74A H 0.1760 0.2952 -0.0477 0.070 Uiso 1 1 calc R . .
H74B H 0.3665 0.3194 -0.0310 0.070 Uiso 1 1 calc R . .
C75 C 0.2720(7) 0.3944(3) -0.06104(14) 0.0541(17) Uani 1 1 d . . .
H75A H 0.3749 0.3944 -0.0743 0.065 Uiso 1 1 calc R . .
H75B H 0.1750 0.3879 -0.0803 0.065 Uiso 1 1 calc R . .
C76 C 0.2405(6) 0.5224(3) -0.05234(14) 0.0442(15) Uani 1 1 d . . .
H76A H 0.1867 0.5559 -0.0349 0.053 Uiso 1 1 calc R . .
H76B H 0.1624 0.5050 -0.0754 0.053 Uiso 1 1 calc R . .
C77 C 0.3214(6) 0.3770(3) 0.03343(15) 0.0515(16) Uani 1 1 d . . .
H77A H 0.3329 0.3286 0.0399 0.062 Uiso 1 1 calc R . .
H77B H 0.2777 0.4042 0.0555 0.062 Uiso 1 1 calc R . .
C78 C 0.6013(7) 0.4386(3) 0.06372(14) 0.0487(16) Uani 1 1 d . . .
H78A H 0.6259 0.3972 0.0764 0.058 Uiso 1 1 calc R . .
H78B H 0.5472 0.4713 0.0816 0.058 Uiso 1 1 calc R . .
N1 N 1.4430(5) 0.8256(2) 0.28625(11) 0.0409(12) Uani 1 1 d . . .
N2 N 1.5414(5) 0.7112(2) 0.27192(11) 0.0370(11) Uani 1 1 d . . .
N3 N 1.5098(5) 0.7846(2) 0.22333(11) 0.0337(11) Uani 1 1 d . . .
N4 N 1.4679(5) 0.7484(2) 0.33080(11) 0.0471(13) Uani 1 1 d . . .
H4A H 1.5049 0.7084 0.3353 0.057 Uiso 1 1 calc R . .
N5 N 1.6214(5) 0.6818(2) 0.21066(11) 0.0372(11) Uani 1 1 d . . .
H5B H 1.6072 0.6923 0.1873 0.045 Uiso 1 1 calc R . .
N6 N 1.3950(5) 0.8892(2) 0.23775(11) 0.0380(12) Uani 1 1 d . . .
H6B H 1.3652 0.9192 0.2564 0.046 Uiso 1 1 calc R . .
N7 N 0.0511(5) 0.7346(2) 0.25606(11) 0.0403(12) Uani 1 1 d . B .
N8 N 0.0048(5) 0.7832(2) 0.19819(11) 0.0361(11) Uani 1 1 d . . .
N9 N -0.0624(5) 0.8453(2) 0.25681(11) 0.0380(11) Uani 1 1 d . B .
N10 N 0.1308(5) 0.67944(19) 0.20114(11) 0.0350(11) Uani 1 1 d . . .
H10A H 0.1533 0.6476 0.2159 0.042 Uiso 1 1 calc R . .
N11 N -0.0999(5) 0.8871(2) 0.19940(12) 0.0461(13) Uani 1 1 d . . .
H11A H -0.0823 0.8781 0.1751 0.055 Uiso 1 1 calc R . .
N22 N 0.8086(5) 0.0083(2) 0.02875(13) 0.0514(13) Uani 1 1 d . . .
N23 N 0.8871(6) 0.1220(2) 0.06224(13) 0.0575(14) Uani 1 1 d . . .
N24 N 1.1224(5) 0.0843(2) 0.02970(12) 0.0485(13) Uani 1 1 d . . .
H24 H 1.1793 0.0699 0.0504 0.058 Uiso 1 1 d R . .
N25 N 0.2765(5) 0.4622(2) -0.03350(11) 0.0446(12) Uani 1 1 d . . .
N26 N 0.2016(6) 0.3693(2) 0.00124(12) 0.0515(14) Uani 1 1 d . . .
N27 N 0.4932(5) 0.4141(2) 0.02857(11) 0.0424(12) Uani 1 1 d . . .
H27 H 0.5451 0.3792 0.0148 0.051 Uiso 1 1 d R . .
Ni1 Ni 0.9851(3) 1.0013(2) 0.49812(10) 0.0429(4) Uani 0.50 1 d P . .
Ni3 Ni 1.0000 0.0000 0.0000 0.0464(3) Uani 1 2 d S . .
Ni4 Ni 0.5000 0.5000 0.0000 0.0366(2) Uani 1 2 d S . .
O1 O 1.1408(4) 0.9370(2) 0.46241(10) 0.0536(11) Uani 1 1 d . . .
O2 O 1.1963(5) 0.8450(2) 0.49120(11) 0.0679(13) Uani 1 1 d . . .
O3 O 2.0463(5) 0.4275(2) 0.24070(13) 0.0803(15) Uani 1 1 d . . .
O4 O 2.0018(5) 0.40892(19) 0.17835(13) 0.0655(13) Uani 1 1 d . . .
O5 O 1.3223(5) 0.9409(2) 0.06300(10) 0.0617(13) Uani 1 1 d . . .
O6 O 1.2926(6) 1.0483(2) 0.09256(11) 0.0741(14) Uani 1 1 d . . .
O7 O 0.3236(5) 0.6565(2) 0.02845(10) 0.0617(11) Uani 1 1 d . . .
O8 O 0.3655(4) 0.54767(17) 0.04319(9) 0.0423(10) Uani 1 1 d . . .
O9 O -0.4547(4) 1.17257(18) 0.20392(11) 0.0520(11) Uani 1 1 d . . .
O10 O -0.4295(5) 1.1649(2) 0.26580(11) 0.0690(13) 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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Ni5 Ni5 N30 139.7(9) 2_666 .
Ni5 Ni5 N28 104.1(9) 2_666 .
N30 Ni5 N28 101.4(3) . .
Ni5 Ni5 O14 105.3(9) 2_666 2_666
N30 Ni5 O14 104.3(5) . 2_666
N28 Ni5 O14 92.1(5) . 2_666
Ni5 Ni5 N28 64.0(8) 2_666 2_666
N30 Ni5 N28 88.8(3) . 2_666
N28 Ni5 N28 168.09(15) . 2_666
O14 Ni5 N28 91.3(5) 2_666 2_666
Ni5 Ni5 O14 63.3(8) 2_666 .
N30 Ni5 O14 85.9(5) . .
N28 Ni5 O14 91.0(5) . .
O14 Ni5 O14 168.54(15) 2_666 .
N28 Ni5 O14 83.6(4) 2_666 .
Ni5 Ni5 N30 32.7(8) 2_666 2_666
N30 Ni5 N30 172.40(17) . 2_666
N28 Ni5 N30 83.4(3) . 2_666
O14 Ni5 N30 81.2(5) 2_666 2_666
N28 Ni5 N30 85.9(3) 2_666 2_666
O14 Ni5 N30 88.2(4) . 2_666
Ni5 Ni5 O13 115.2(9) 2_666 .
N30 Ni5 O13 83.8(4) . .
N28 Ni5 O13 109.9(5) . .
O14 Ni5 O13 24.7(5) 2_666 .
N28 Ni5 O13 77.0(5) 2_666 .
O14 Ni5 O13 158.2(6) . .
N30 Ni5 O13 100.2(4) 2_666 .
N28 C82 C84 113.7(7) . 2_666
N28 C82 H82A 108.8 . .
C84 C82 H82A 108.8 2_666 .
N28 C82 H82B 108.8 . .
C84 C82 H82B 108.8 2_666 .
H82A C82 H82B 107.7 . .
C82 N28 C81 115.4(8) . .
C82 N28 C79 112.0(7) . .
C81 N28 C79 107.2(6) . .
C82 N28 Ni5 108.5(6) . .
C81 N28 Ni5 112.8(7) . .
C79 N28 Ni5 100.0(6) . .
C82 N28 Ni5 96.8(5) . 2_666
C81 N28 Ni5 122.0(7) . 2_666
C79 N28 Ni5 102.7(6) . 2_666
Ni5 N28 Ni5 11.91(15) . 2_666
N29 C79 N28 95.5(6) . .
N29 C79 H79A 112.6 . .
N28 C79 H79A 112.6 . .
N29 C79 H79B 112.6 . .
N28 C79 H79B 112.6 . .
H79A C79 H79B 110.1 . .
C79 N29 C83 113.3(7) . .
C79 N29 C80 113.7(6) . .
C83 N29 C80 113.1(7) . .
N29 C80 C81 102.8(6) . .
N29 C80 H80A 111.2 . .
C81 C80 H80A 111.2 . .
N29 C80 H80B 111.2 . .
C81 C80 H80B 111.2 . .
H80A C80 H80B 109.1 . .
N28 C81 C80 102.3(6) . .
N28 C81 H81A 111.3 . .
C80 C81 H81A 111.3 . .
N28 C81 H81B 111.3 . .
C80 C81 H81B 111.3 . .
H81A C81 H81B 109.2 . .
N30 C83 N29 105.1(7) . .
N30 C83 H83A 110.7 . .
N29 C83 H83A 110.7 . .
N30 C83 H83B 110.7 . .
N29 C83 H83B 110.7 . .
H83A C83 H83B 108.8 . .
C83 N30 C84 115.7(7) . .
C83 N30 Ni5 123.9(6) . .
C84 N30 Ni5 109.4(5) . .
C83 N30 Ni5 125.7(6) . 2_666
C84 N30 Ni5 103.2(5) . 2_666
Ni5 N30 Ni5 7.60(17) . 2_666
C83 N30 H30 101.1 . .
C84 N30 H30 101.1 . .
Ni5 N30 H30 101.1 . .
Ni5 N30 H30 107.0 2_666 .
C82 C84 N30 106.5(7) 2_666 .
C82 C84 H84A 110.4 2_666 .
N30 C84 H84A 110.4 . .
C82 C84 H84B 110.4 2_666 .
N30 C84 H84B 110.4 . .
H84A C84 H84B 108.6 . .
O14 O13 Ni5 61.5(9) 2_666 .
O13 O14 Ni5 93.8(11) 2_666 2_666
O13 O14 Ni5 99.0(11) 2_666 .
Ni5 O14 Ni5 11.46(14) 2_666 .
N13 C52 C54 108.7(6) . 2_776
N13 C52 H52A 109.1 . .
C54 C52 H52A 126.6 2_776 .
N13 C52 H52B 109.4 . .
C54 C52 H52B 91.6 2_776 .
H52A C52 H52B 109.5 . .
N13 C52 H52C 109.8 . .
C54 C52 H52C 20.3 2_776 .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N13 C52 H15E 129.9 . .
C54 C52 H15E 103.0 2_776 .
H52A C52 H15E 79.5 . .
H52B C52 H15E 31.3 . .
H52C C52 H15E 113.1 . .
C52 N13 C49 113.9(5) . .
C52 N13 C51 113.8(5) . .
C49 N13 C51 104.5(5) . .
C52 N13 Ni1 102.6(4) . .
C49 N13 Ni1 105.7(4) . .
C51 N13 Ni1 116.4(5) . .
C52 N13 Ni1 106.5(4) . 2_776
C49 N13 Ni1 105.5(4) . 2_776
C51 N13 Ni1 112.4(5) . 2_776
Ni1 N13 Ni1 4.4(2) . 2_776
N14 C49 N13 102.7(5) . .
N14 C49 H49A 109.8 . .
N13 C49 H49A 109.9 . .
N14 C49 H49B 111.8 . .
N13 C49 H49B 112.5 . .
H49A C49 H49B 109.9 . .
N14 C49 H15F 150.0 . .
N13 C49 H15F 93.5 . .
H49A C49 H15F 87.5 . .
H49B C49 H15F 38.2 . .
N14 C49 H15G 112.4 . .
N13 C49 H15G 97.4 . .
H49A C49 H15G 12.6 . .
H49B C49 H15G 118.1 . .
H15F C49 H15G 90.0 . .
C49 N14 C53 113.8(6) . .
C49 N14 C50 106.5(5) . .
C53 N14 C50 110.9(6) . .
C49 N14 H15A 108.6 . .
C53 N14 H15A 126.6 . .
C50 N14 H15A 23.2 . .
C49 N14 H15C 109.9 . .
C53 N14 H15C 13.6 . .
C50 N14 H15C 100.8 . .
H15A N14 H15C 119.7 . .
N14 C50 C51 105.2(5) . .
N14 C50 H50A 110.4 . .
C51 C50 H50A 112.4 . .
N14 C50 H50B 110.5 . .
C51 C50 H50B 109.3 . .
H50A C50 H50B 109.0 . .
N14 C50 H15A 35.8 . .
C51 C50 H15A 114.2 . .
H50A C50 H15A 75.2 . .
H50B C50 H15A 130.4 . .
N14 C50 H15B 82.6 . .
C51 C50 H15B 96.2 . .
H50A C50 H15B 142.9 . .
H50B C50 H15B 36.2 . .
H15A C50 H15B 115.0 . .
N13 C51 C50 102.2(5) . .
N13 C51 H51A 111.8 . .
C50 C51 H51A 113.1 . .
N13 C51 H51B 110.1 . .
C50 C51 H51B 110.0 . .
H51A C51 H51B 109.5 . .
N13 C51 H14A 122.4 . .
C50 C51 H14A 124.9 . .
H51A C51 H14A 80.6 . .
H51B C51 H14A 28.9 . .
N13 C51 H14B 90.0 . .
C50 C51 H14B 127.8 . .
H51A C51 H14B 23.0 . .
H51B C51 H14B 112.8 . .
H14A C51 H14B 85.8 . .
N14 C53 N15 114.8(6) . .
N14 C53 H53A 109.6 . .
N15 C53 H53A 111.2 . .
N14 C53 H53B 105.9 . .
N15 C53 H53B 107.3 . .
H53A C53 H53B 107.6 . .
N14 C53 H15C 14.0 . .
N15 C53 H15C 101.0 . .
H53A C53 H15C 114.7 . .
H53B C53 H15C 114.7 . .
C53 N15 C54 111.4(5) . .
C53 N15 Ni1 124.3(5) . 2_776
C54 N15 Ni1 106.0(5) . 2_776
C53 N15 Ni1 117.1(5) . .
C54 N15 Ni1 111.0(5) . .
Ni1 N15 Ni1 7.14(16) 2_776 .
C53 N15 H15X 104.8 . .
C54 N15 H15X 104.8 . .
Ni1 N15 H15X 103.8 2_776 .
Ni1 N15 H15X 106.6 . .
N15 C54 C52 105.6(6) . 2_776
N15 C54 H54A 110.1 . .
C52 C54 H54A 121.1 2_776 .
N15 C54 H54B 110.5 . .
C52 C54 H54B 11.8 2_776 .
H54A C54 H54B 109.5 . .
N15 C54 H54C 107.9 . .
C52 C54 H54C 101.8 2_776 .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N113 C152 C154 108.9(9) . 2_776
N113 C152 H50B 118.0 . .
C154 C152 H50B 108.2 2_776 .
N113 C152 H15A 113.2 . .
C154 C152 H15A 125.7 2_776 .
H50B C152 H15A 80.6 . .
N113 C152 H15B 105.8 . .
C154 C152 H15B 89.9 2_776 .
H50B C152 H15B 28.9 . .
H15A C152 H15B 109.5 . .
N113 C152 H15C 109.4 . .
C154 C152 H15C 21.2 2_776 .
H50B C152 H15C 122.4 . .
H15A C152 H15C 109.5 . .
H15B C152 H15C 109.5 . .
C152 N113 C151 110.6(9) . .
C152 N113 C149 111.9(8) . .
C151 N113 C149 103.2(7) . .
C152 N113 Ni1 109.9(6) . .
C151 N113 Ni1 113.6(7) . .
C149 N113 Ni1 107.6(7) . .
C152 N113 Ni1 104.3(6) . 2_776
C151 N113 Ni1 118.8(7) . 2_776
C149 N113 Ni1 108.2(7) . 2_776
Ni1 N113 Ni1 6.1(2) . 2_776
N114 C149 N113 101.5(7) . .
N114 C149 H51A 146.1 . .
N113 C149 H51A 105.1 . .
N114 C149 H51B 102.2 . .
N113 C149 H51B 99.0 . .
H51A C149 H51B 93.9 . .
N114 C149 H14A 110.5 . .
N113 C149 H14A 114.1 . .
H51A C149 H14A 76.9 . .
H51B C149 H14A 20.4 . .
N114 C149 H14B 110.8 . .
N113 C149 H14B 110.0 . .
H51A C149 H14B 39.7 . .
H51B C149 H14B 129.5 . .
H14A C149 H14B 109.6 . .
C149 N114 C150 108.8(7) . .
C149 N114 C153 109.4(9) . .
C150 N114 C153 108.6(8) . .
C149 N114 H52A 111.4 . .
C150 N114 H52A 19.4 . .
C153 N114 H52A 122.8 . .
C149 N114 H52C 114.0 . .
C150 N114 H52C 85.0 . .
C153 N114 H52C 24.2 . .
H52A N114 H52C 100.9 . .
N114 C150 C151 104.7(7) . .
N114 C150 H52A 43.2 . .
C151 C150 H52A 114.8 . .
N114 C150 H52B 95.2 . .
C151 C150 H52B 88.7 . .
H52A C150 H52B 134.7 . .
N114 C150 H15D 109.2 . .
C151 C150 H15D 110.3 . .
H52A C150 H15D 66.3 . .
H52B C150 H15D 143.1 . .
N114 C150 H15E 113.0 . .
C151 C150 H15E 110.7 . .
H52A C150 H15E 132.8 . .
H52B C150 H15E 34.4 . .
H15D C150 H15E 108.8 . .
N113 C151 C150 103.1(7) . .
N113 C151 H49A 111.2 . .
C150 C151 H49A 126.8 . .
N113 C151 H49B 89.0 . .
C150 C151 H49B 137.4 . .
H49A C151 H49B 83.5 . .
N113 C151 H15F 109.0 . .
C150 C151 H15F 111.5 . .
H49A C151 H15F 94.4 . .
H49B C151 H15F 28.1 . .
N113 C151 H15G 112.2 . .
C150 C151 H15G 111.7 . .
H49A C151 H15G 17.0 . .
H49B C151 H15G 100.5 . .
H15F C151 H15G 109.2 . .
N115 C153 N114 121.8(10) . .
N115 C153 H52C 99.3 . .
N114 C153 H52C 25.8 . .
N115 C153 H15H 109.7 . .
N114 C153 H15H 105.3 . .
H52C C153 H15H 105.1 . .
N115 C153 H15W 105.7 . .
N114 C153 H15W 106.6 . .
H52C C153 H15W 129.0 . .
H15H C153 H15W 107.1 . .
C154 N115 C153 114.8(10) . .
C154 N115 Ni1 100.8(8) . .
C153 N115 Ni1 106.2(9) . .
C154 N115 Ni1 95.0(8) . 2_776
C153 N115 Ni1 108.7(9) . 2_776
Ni1 N115 Ni1 5.80(15) . 2_776
C154 N115 H11C 113.0 . .
C153 N115 H11C 110.5 . .
Ni1 N115 H11C 111.0 . .
Ni1 N115 H11C 114.1 2_776 .
N115 C154 C152 107.2(9) . 2_776
N115 C154 H15I 111.1 . .
C152 C154 H15I 115.5 2_776 .
N115 C154 H15J 107.2 . .
C152 C154 H15J 7.1 2_776 .
H15I C154 H15J 109.5 . .
N115 C154 H15K 110.1 . .
C152 C154 H15K 103.2 2_776 .
H15I C154 H15K 109.5 . .
H15J C154 H15K 109.5 . .
N19 Ni2 N21 94.13(19) . .
N19 Ni2 N18 88.11(19) . .
N21 Ni2 N18 177.7(2) . .
N19 Ni2 N16 178.50(19) . .
N21 Ni2 N16 87.37(19) . .
N18 Ni2 N16 90.39(19) . .
N16 C62 C61 105.8(5) . .
N16 C62 H62A 110.0 . .
C61 C62 H62A 109.2 . .
N16 C62 H62B 111.2 . .
C61 C62 H62B 111.6 . .
H62A C62 H62B 108.9 . .
N16 C62 H16E 67.5 . .
C61 C62 H16E 120.6 . .
H62A C62 H16E 42.6 . .
H62B C62 H16E 126.1 . .
N16 C62 H16F 74.5 . .
C61 C62 H16F 177.3 . .
H62A C62 H16F 73.0 . .
H62B C62 H16F 65.9 . .
H16E C62 H16F 62.1 . .
C62 N16 C55 109.6(4) . .
C62 N16 C63 113.8(4) . .
C55 N16 C63 105.4(4) . .
C62 N16 Ni2 107.6(3) . .
C55 N16 Ni2 111.3(3) . .
C63 N16 Ni2 109.1(4) . .
N17 C55 N16 103.5(4) . .
N17 C55 H55A 110.5 . .
N16 C55 H55A 111.0 . .
N17 C55 H55B 111.7 . .
N16 C55 H55B 110.9 . .
H55A C55 H55B 109.2 . .
N17 C55 H16O 32.3 . .
N16 C55 H16O 122.9 . .
H55A C55 H16O 117.5 . .
H55B C55 H16O 80.1 . .
C64 N17 C55 106.0(4) . .
C64 N17 C56 111.3(5) . .
C55 N17 C56 108.7(5) . .
C64 N17 H16M 72.3 . .
C55 N17 H16M 170.4 . .
C56 N17 H16M 80.4 . .
C64 N17 H16O 151.9 . .
C55 N17 H16O 47.3 . .
C56 N17 H16O 76.6 . .
H16M N17 H16O 135.5 . .
N17 C64 C63 105.6(4) . .
N17 C64 H64A 109.2 . .
C63 C64 H64A 110.0 . .
N17 C64 H64B 111.9 . .
C63 C64 H64B 111.5 . .
H64A C64 H64B 108.7 . .
N17 C64 H16A 130.5 . .
C63 C64 H16A 28.5 . .
H64A C64 H16A 106.7 . .
H64B C64 H16A 86.9 . .
N17 C64 H16B 86.3 . .
C63 C64 H16B 56.2 . .
H64A C64 H16B 67.6 . .
H64B C64 H16B 161.1 . .
H16A C64 H16B 77.0 . .
N17 C64 H16M 34.9 . .
C63 C64 H16M 139.2 . .
H64A C64 H16M 97.2 . .
H64B C64 H16M 86.3 . .
H16A C64 H16M 156.1 . .
H16B C64 H16M 112.3 . .
N16 C63 C64 104.2(4) . .
N16 C63 H63A 110.9 . .
C64 C63 H63A 110.0 . .
N16 C63 H63B 111.1 . .
C64 C63 H63B 111.6 . .
H63A C63 H63B 109.0 . .
N16 C63 H16A 134.8 . .
C64 C63 H16A 35.7 . .
H63A C63 H16A 79.9 . .
H63B C63 H16A 105.6 . .
N16 C63 H16B 85.8 . .
C64 C63 H16B 57.4 . .
H63A C63 H16B 162.0 . .
H63B C63 H16B 68.9 . .
H16A C63 H16B 83.5 . .
N18 C56 N17 114.0(5) . .
N18 C56 H56A 109.2 . .
N17 C56 H56A 109.2 . .
N18 C56 H56B 108.1 . .
N17 C56 H56B 108.5 . .
H56A C56 H56B 107.6 . .
N18 C56 H16K 86.7 . .
N17 C56 H16K 132.6 . .
H56A C56 H16K 102.2 . .
H56B C56 H16K 26.0 . .
N18 C56 H16L 83.3 . .
N17 C56 H16L 152.4 . .
H56A C56 H16L 43.2 . .
H56B C56 H16L 84.2 . .
H16K C56 H16L 66.4 . .
N18 C56 H16O 114.2 . .
N17 C56 H16O 31.1 . .
H56A C56 H16O 131.0 . .
H56B C56 H16O 79.7 . .
H16K C56 H16O 101.9 . .
H16L C56 H16O 159.1 . .
C56 N18 C57 108.8(4) . .
C56 N18 Ni2 122.8(4) . .
C57 N18 Ni2 108.2(4) . .
C56 N18 H18A 105.4 . .
C57 N18 H18A 105.0 . .
Ni2 N18 H18A 105.1 . .
C56 N18 H12D 80.6 . .
C57 N18 H12D 113.5 . .
Ni2 N18 H12D 120.5 . .
H18A N18 H12D 24.8 . .
N18 C57 C58 104.5(4) . .
N18 C57 H57A 111.6 . .
C58 C57 H57A 111.5 . .
N18 C57 H57B 109.9 . .
C58 C57 H57B 110.2 . .
H57A C57 H57B 109.0 . .
N18 C57 H16G 94.6 . .
C58 C57 H16G 73.8 . .
H57A C57 H16G 47.9 . .
H57B C57 H16G 152.5 . .
N19 C58 C57 107.9(5) . .
N19 C58 H58A 110.0 . .
C57 C58 H58A 109.6 . .
N19 C58 H58B 109.8 . .
C57 C58 H58B 110.9 . .
H58A C58 H58B 108.6 . .
N19 C58 H16I 82.6 . .
C57 C58 H16I 162.8 . .
H58A C58 H16I 78.3 . .
H58B C58 H16I 51.9 . .
N19 C58 H16J 69.9 . .
C57 C58 H16J 118.4 . .
H58A C58 H16J 40.3 . .
H58B C58 H16J 128.1 . .
H16I C58 H16J 77.7 . .
C65 N19 C58 114.1(4) . .
C65 N19 C59 103.9(4) . .
C58 N19 C59 108.0(4) . .
C65 N19 Ni2 108.9(4) . .
C58 N19 Ni2 109.7(3) . .
C59 N19 Ni2 112.1(3) . .
N20 C59 N19 101.5(4) . .
N20 C59 H59A 111.3 . .
N19 C59 H59A 111.7 . .
N20 C59 H59B 111.1 . .
N19 C59 H59B 111.6 . .
H59A C59 H59B 109.4 . .
N20 C59 H15Q 20.2 . .
N19 C59 H15Q 102.1 . .
H59A C59 H15Q 92.9 . .
H59B C59 H15Q 127.5 . .
C60 N20 C59 111.9(5) . .
C60 N20 C66 114.4(5) . .
C59 N20 C66 104.9(4) . .
C60 N20 H15P 80.5 . .
C59 N20 H15P 147.6 . .
C66 N20 H15P 44.5 . .
C60 N20 H15Q 89.0 . .
C59 N20 H15Q 23.3 . .
C66 N20 H15Q 120.7 . .
H15P N20 H15Q 151.3 . .
N20 C66 C65 105.0(4) . .
N20 C66 H66A 109.6 . .
C65 C66 H66A 110.1 . .
N20 C66 H66B 111.1 . .
C65 C66 H66B 112.0 . .
H66A C66 H66B 108.9 . .
N20 C66 H15P 35.6 . .
C65 C66 H15P 130.2 . .
H66A C66 H15P 76.5 . .
H66B C66 H15P 111.6 . .
N20 C66 H15R 130.8 . .
C65 C66 H15R 31.2 . .
H66A C66 H15R 83.1 . .
H66B C66 H15R 108.5 . .
H15P C66 H15R 139.0 . .
N20 C66 H15S 99.6 . .
C65 C66 H15S 40.9 . .
H66A C66 H15S 144.7 . .
H66B C66 H15S 77.1 . .
H15P C66 H15S 135.1 . .
H15R C66 H15S 62.6 . .
N19 C65 C66 105.2(4) . .
N19 C65 H65A 110.9 . .
C66 C65 H65A 109.6 . .
N19 C65 H65B 110.7 . .
C66 C65 H65B 111.5 . .
H65A C65 H65B 108.9 . .
N19 C65 H15R 149.7 . .
C66 C65 H15R 67.6 . .
H65A C65 H15R 99.0 . .
H65B C65 H15R 52.1 . .
N19 C65 H15S 93.5 . .
C66 C65 H15S 69.5 . .
H65A C65 H15S 50.4 . .
H65B C65 H15S 153.7 . .
H15R C65 H15S 109.9 . .
N20 C60 N21 113.3(5) . .
N20 C60 H60A 108.6 . .
N21 C60 H60A 108.0 . .
N20 C60 H60B 109.0 . .
N21 C60 H60B 109.7 . .
H60A C60 H60B 108.2 . .
N20 C60 H15N 153.8 . .
N21 C60 H15N 67.9 . .
H60A C60 H15N 95.1 . .
H60B C60 H15N 50.8 . .
N20 C60 H15O 134.6 . .
N21 C60 H15O 80.1 . .
H60A C60 H15O 31.2 . .
H60B C60 H15O 105.9 . .
H15N C60 H15O 71.6 . .
N20 C60 H15P 34.2 . .
N21 C60 H15P 104.8 . .
H60A C60 H15P 139.3 . .
H60B C60 H15P 82.2 . .
H15N C60 H15P 119.6 . .
H15O C60 H15P 168.7 . .
N20 C60 H15Q 27.4 . .
N21 C60 H15Q 102.3 . .
H60A C60 H15Q 89.7 . .
H60B C60 H15Q 135.5 . .
H15N C60 H15Q 170.0 . .
H15O C60 H15Q 109.5 . .
H15P C60 H15Q 59.8 . .
C61 N21 C60 110.0(4) . .
C61 N21 Ni2 107.5(4) . .
C60 N21 Ni2 120.0(4) . .
C61 N21 H21A 105.7 . .
C60 N21 H21A 106.1 . .
Ni2 N21 H21A 106.6 . .
C61 N21 H11B 124.4 . .
C60 N21 H11B 106.2 . .
Ni2 N21 H11B 88.2 . .
H21A N21 H11B 22.3 . .
N21 C61 C62 106.2(4) . .
N21 C61 H61A 111.3 . .
C62 C61 H61A 111.8 . .
N21 C61 H61B 109.5 . .
C62 C61 H61B 109.1 . .
H61A C61 H61B 108.9 . .
N116 Ni2' N121 93.6(5) . .
N116 Ni2' N119 166.7(5) . .
N121 Ni2' N119 98.0(4) . .
N116 Ni2' N118 90.8(4) . .
N121 Ni2' N118 175.6(5) . .
N119 Ni2' N118 77.6(4) . .
N116 Ni2' H18A 103.8 . .
N121 Ni2' H18A 27.4 . .
N119 Ni2' H18A 89.5 . .
N118 Ni2' H18A 150.7 . .
N116 C162 C161 104.4(8) . .
N116 C162 H63B 78.6 . .
C161 C162 H63B 176.7 . .
N116 C162 H16A 109.5 . .
C161 C162 H16A 110.7 . .
H63B C162 H16A 69.2 . .
N116 C162 H16B 113.5 . .
C161 C162 H16B 109.9 . .
H63B C162 H16B 67.3 . .
H16A C162 H16B 108.8 . .
C163 N116 C162 109.9(9) . .
C163 N116 C155 108.1(7) . .
C162 N116 C155 108.2(9) . .
C163 N116 Ni2' 112.0(10) . .
C162 N116 Ni2' 107.6(7) . .
C155 N116 Ni2' 111.0(8) . .
N117 C155 N116 101.4(7) . .
N117 C155 H61B 24.1 . .
N116 C155 H61B 116.8 . .
N117 C155 H15L 111.1 . .
N116 C155 H15L 112.7 . .
H61B C155 H15L 116.3 . .
N117 C155 H15M 111.0 . .
N116 C155 H15M 111.1 . .
H61B C155 H15M 87.5 . .
H15L C155 H15M 109.4 . .
C156 N117 C164 109.4(10) . .
C156 N117 C155 108.9(9) . .
C164 N117 C155 107.7(8) . .
C156 N117 H61A 70.3 . .
C164 N117 H61A 64.8 . .
C155 N117 H61A 170.7 . .
C156 N117 H61B 75.8 . .
C164 N117 H61B 153.7 . .
C155 N117 H61B 48.2 . .
H61A N117 H61B 137.7 . .
N117 C164 C163 104.7(7) . .
N117 C164 H62A 130.3 . .
C163 C164 H62A 32.2 . .
N117 C164 H62B 89.6 . .
C163 C164 H62B 56.4 . .
H62A C164 H62B 80.6 . .
N117 C164 H61A 41.7 . .
C163 C164 H61A 139.0 . .
H62A C164 H61A 143.5 . .
H62B C164 H61A 126.1 . .
N117 C164 H16C 109.6 . .
C163 C164 H16C 110.9 . .
H62A C164 H16C 110.2 . .
H62B C164 H16C 65.8 . .
H61A C164 H16C 104.1 . .
N117 C164 H16D 112.6 . .
C163 C164 H16D 110.1 . .
H62A C164 H16D 80.8 . .
H62B C164 H16D 157.2 . .
H61A C164 H16D 76.5 . .
H16C C164 H16D 109.0 . .
N116 C163 C164 105.0(7) . .
N116 C163 H62A 137.6 . .
C164 C163 H62A 42.3 . .
N116 C163 H62B 90.5 . .
C164 C163 H62B 53.1 . .
H62A C163 H62B 85.7 . .
N116 C163 H16E 110.5 . .
C164 C163 H16E 111.7 . .
H62A C163 H16E 73.8 . .
H62B C163 H16E 157.7 . .
N116 C163 H16F 109.8 . .
C164 C163 H16F 110.9 . .
H62A C163 H16F 108.0 . .
H62B C163 H16F 68.7 . .
H16E C163 H16F 108.9 . .
N117 C156 N118 113.8(10) . .
N117 C156 H60A 132.8 . .
N118 C156 H60A 94.7 . .
N117 C156 H61A 40.6 . .
N118 C156 H61A 119.4 . .
H60A C156 H61A 145.3 . .
N117 C156 H61B 25.1 . .
N118 C156 H61B 114.7 . .
H60A C156 H61B 109.4 . .
H61A C156 H61B 64.0 . .
N117 C156 H15N 107.9 . .
N118 C156 H15N 108.3 . .
H60A C156 H15N 96.7 . .
H61A C156 H15N 68.2 . .
H61B C156 H15N 126.7 . .
N117 C156 H15O 110.1 . .
N118 C156 H15O 108.9 . .
H60A C156 H15O 22.8 . .
H61A C156 H15O 130.4 . .
H61B C156 H15O 87.1 . .
H15N C156 H15O 107.6 . .
C156 N118 C157 107.6(10) . .
C156 N118 Ni2' 117.1(9) . .
C157 N118 Ni2' 112.1(9) . .
C156 N118 H21A 83.5 . .
C157 N118 H21A 116.5 . .
Ni2' N118 H21A 116.9 . .
C156 N118 H11B 107.2 . .
C157 N118 H11B 105.4 . .
Ni2' N118 H11B 106.7 . .
H21A N118 H11B 23.9 . .
N118 C157 C158 103.2(9) . .
N118 C157 H15P 113.7 . .
C158 C157 H15P 109.1 . .
N118 C157 H15Q 109.8 . .
C158 C157 H15Q 112.2 . .
H15P C157 H15Q 108.8 . .
N119 C158 C157 104.0(8) . .
N119 C158 H65A 86.3 . .
C157 C158 H65A 159.3 . .
N119 C158 H65B 71.3 . .
C157 C158 H65B 118.4 . .
H65A C158 H65B 81.8 . .
N119 C158 H15R 110.5 . .
C157 C158 H15R 112.3 . .
H65A C158 H15R 79.7 . .
H65B C158 H15R 39.4 . .
N119 C158 H15S 110.5 . .
C157 C158 H15S 110.8 . .
H65A C158 H15S 48.5 . .
H65B C158 H15S 128.8 . .
H15R C158 H15S 108.8 . .
C159 N119 C165 107.4(7) . .
C159 N119 C158 107.5(9) . .
C165 N119 C158 108.5(9) . .
C159 N119 Ni2' 114.4(7) . .
C165 N119 Ni2' 101.2(9) . .
C158 N119 Ni2' 117.1(7) . .
N120 C159 N119 98.9(7) . .
N120 C159 H57B 17.4 . .
N119 C159 H57B 100.2 . .
N120 C159 H15T 112.1 . .
N119 C159 H15T 109.9 . .
H57B C159 H15T 95.7 . .
N120 C159 H15U 112.0 . .
N119 C159 H15U 114.0 . .
H57B C159 H15U 125.6 . .
H15T C159 H15U 109.6 . .
C160 N120 C159 107.8(9) . .
C160 N120 C166 108.6(10) . .
C159 N120 C166 107.7(8) . .
C160 N120 H57A 74.4 . .
C159 N120 H57A 151.7 . .
C166 N120 H57A 48.0 . .
C160 N120 H57B 79.1 . .
C159 N120 H57B 30.1 . .
C166 N120 H57B 127.2 . .
H57A N120 H57B 146.8 . .
N120 C166 C165 104.0(7) . .
N120 C166 H57A 43.2 . .
C165 C166 H57A 132.8 . .
N120 C166 H58A 130.6 . .
C165 C166 H58A 31.1 . .
H57A C166 H58A 137.7 . .
N120 C166 H58B 95.3 . .
C165 C166 H58B 43.9 . .
H57A C166 H58B 138.4 . .
H58A C166 H58B 65.6 . .
N120 C166 H16G 109.4 . .
C165 C166 H16G 109.2 . .
H57A C166 H16G 69.3 . .
H58A C166 H16G 83.4 . .
H58B C166 H16G 148.6 . .
N120 C166 H16H 111.0 . .
C165 C166 H16H 114.1 . .
H57A C166 H16H 110.3 . .
H58A C166 H16H 108.8 . .
H58B C166 H16H 78.2 . .
H16G C166 H16H 109.0 . .
N119 C165 C166 103.4(7) . .
N119 C165 H58A 148.5 . .
C166 C165 H58A 62.5 . .
N119 C165 H58B 91.6 . .
C166 C165 H58B 65.3 . .
H58A C165 H58B 105.4 . .
N119 C165 H16I 111.3 . .
C166 C165 H16I 108.0 . .
H58A C165 H16I 100.1 . .
H58B C165 H16I 53.1 . .
N119 C165 H16J 112.4 . .
C166 C165 H16J 112.5 . .
H58A C165 H16J 56.9 . .
H58B C165 H16J 155.1 . .
H16I C165 H16J 109.1 . .
N121 C160 N120 126.3(10) . .
N121 C160 H56A 65.5 . .
N120 C160 H56A 150.5 . .
N121 C160 H56B 85.8 . .
N120 C160 H56B 133.3 . .
H56A C160 H56B 68.8 . .
N121 C160 H57A 107.4 . .
N120 C160 H57A 39.2 . .
H56A C160 H57A 114.4 . .
H56B C160 H57A 166.7 . .
N121 C160 H57B 122.1 . .
N120 C160 H57B 23.4 . .
H56A C160 H57B 171.7 . .
H56B C160 H57B 113.3 . .
H57A C160 H57B 61.6 . .
N121 C160 H16K 107.0 . .
N120 C160 H16K 107.6 . .
H56A C160 H16K 91.3 . .
H56B C160 H16K 25.8 . .
H57A C160 H16K 143.3 . .
H57B C160 H16K 89.2 . .
N121 C160 H16L 102.5 . .
N120 C160 H16L 104.7 . .
H56A C160 H16L 46.8 . .
H56B C160 H16L 98.8 . .
H57A C160 H16L 76.8 . .
H57B C160 H16L 125.3 . .
H16K C160 H16L 107.6 . .
C160 N121 C161 109.7(11) . .
C160 N121 Ni2' 107.5(11) . .
C161 N121 Ni2' 99.7(9) . .
C160 N121 H18A 104.6 . .
C161 N121 H18A 143.3 . .
Ni2' N121 H18A 81.8 . .
C160 N121 H12D 111.1 . .
C161 N121 H12D 116.2 . .
Ni2' N121 H12D 111.9 . .
H18A N121 H12D 35.6 . .
N121 C161 C162 100.6(9) . .
N121 C161 H16M 111.7 . .
C162 C161 H16M 111.5 . .
N121 C161 H16O 113.4 . .
C162 C161 H16O 110.7 . .
H16M C161 H16O 108.8 . .
C27 N12 C42 128.8(5) . .
C27 N12 H12A 115.5 . .
C42 N12 H12A 115.6 . .
C27 N12 H12B 106.9 . .
C42 N12 H12B 123.2 . .
H12A N12 H12B 12.9 . .
C43 C42 C47 114.9(9) . .
C43 C42 N12 114.6(8) . .
C47 C42 N12 130.5(8) . .
C44 C43 C42 124.6(10) . .
C44 C43 H43A 117.1 . .
C42 C43 H43A 118.2 . .
C44 C43 H43B 119.3 . .
C42 C43 H43B 111.0 . .
H43A C43 H43B 23.0 . .
C43 C44 C45 119.0(10) . .
C43 C44 H44A 121.0 . .
C45 C44 H44A 120.0 . .
C43 C44 H44B 106.8 . .
C45 C44 H44B 132.2 . .
H44A C44 H44B 19.0 . .
C44 C45 C46 117.1(9) . .
C44 C45 C48 121.8(8) . .
C46 C45 C48 120.6(8) . .
C47 C46 C45 123.1(10) . .
C47 C46 H46A 118.1 . .
C45 C46 H46A 118.8 . .
C47 C46 H46B 108.7 . .
C45 C46 H46B 110.3 . .
H46A C46 H46B 44.0 . .
C46 C47 C42 119.8(10) . .
C46 C47 H47A 120.5 . .
C42 C47 H47A 119.7 . .
C46 C47 H47B 134.1 . .
C42 C47 H47B 105.5 . .
H47A C47 H47B 16.2 . .
O11 C48 O12 119.9(10) . .
O11 C48 C45 121.5(9) . .
O12 C48 C45 118.1(9) . .
C43' C42' C47' 119.6(7) . .
C44' C43' C42' 121.8(8) . .
C44' C43' H43A 109.6 . .
C42' C43' H43A 117.6 . .
C44' C43' H43B 119.7 . .
C42' C43' H43B 118.5 . .
H43A C43' H43B 33.7 . .
C43' C44' C45' 120.5(8) . .
C43' C44' H44A 133.9 . .
C45' C44' H44A 102.6 . .
C43' C44' H44B 120.1 . .
C45' C44' H44B 119.4 . .
H44A C44' H44B 23.0 . .
C44' C45' C46' 117.5(7) . .
C44' C45' C48' 121.5(7) . .
C46' C45' C48' 120.9(6) . .
C47' C46' C45' 122.4(8) . .
C47' C46' H46A 113.8 . .
C45' C46' H46A 115.9 . .
C47' C46' H46B 119.4 . .
C45' C46' H46B 118.1 . .
H46A C46' H46B 31.0 . .
C46' C47' C42' 118.1(8) . .
C46' C47' H47A 110.0 . .
C42' C47' H47A 131.1 . .
C46' C47' H47B 121.1 . .
C42' C47' H47B 120.7 . .
H47A C47' H47B 13.1 . .
O12' C48' O11' 121.2(8) . .
O12' C48' C45' 119.2(7) . .
O11' C48' C45' 118.6(7) . .
N1 C1 N4 119.4(4) . .
N1 C1 N2 127.7(4) . .
N4 C1 N2 112.8(5) . .
N2 C2 N3 126.6(4) . .
N2 C2 N5 120.8(4) . .
N3 C2 N5 112.4(4) . .
N3 C3 N1 129.1(5) . .
N3 C3 N6 118.1(4) . .
N1 C3 N6 112.7(4) . .
C5 C4 N4 127.1(5) . .
C5 C4 C9 117.4(5) . .
N4 C4 C9 115.5(5) . .
C4 C5 C6 121.7(5) . .
C4 C5 H5A 119.1 . .
C6 C5 H5A 119.1 . .
C7 C6 C5 121.9(5) . .
C7 C6 H6A 119.0 . .
C5 C6 H6A 119.0 . .
C6 C7 C8 116.4(5) . .
C6 C7 C10 123.3(5) . .
C8 C7 C10 120.2(5) . .
C7 C8 C9 124.1(5) . .
C7 C8 H8A 118.0 . .
C9 C8 H8A 118.0 . .
C8 C9 C4 118.5(5) . .
C8 C9 H9A 120.7 . .
C4 C9 H9A 120.7 . .
O1 C10 O2 124.8(5) . .
O1 C10 C7 117.3(5) . .
O2 C10 C7 117.6(5) . .
C16 C11 C12 119.4(5) . .
C16 C11 N5 115.3(5) . .
C12 C11 N5 125.2(4) . .
C13 C12 C11 120.8(5) . .
C13 C12 H12C 119.6 . .
C11 C12 H12C 119.6 . .
C12 C13 C14 120.7(5) . .
C12 C13 H13B 119.7 . .
C14 C13 H13B 119.7 . .
C15 C14 C13 117.4(5) . .
C15 C14 C17 122.5(5) . .
C13 C14 C17 120.0(5) . .
C14 C15 C16 122.7(5) . .
C14 C15 H15V 118.6 . .
C16 C15 H15V 118.6 . .
C11 C16 C15 118.9(5) . .
C11 C16 H16N 120.5 . .
C15 C16 H16N 120.5 . .
O3 C17 O4 122.7(5) . .
O3 C17 C14 120.9(5) . .
O4 C17 C14 116.4(5) . .
N6 C18 C19 125.0(5) . .
N6 C18 C23 118.9(4) . .
C19 C18 C23 116.1(5) . .
C18 C19 C20 122.2(5) . .
C18 C19 H19A 118.9 . .
C20 C19 H19A 118.9 . .
C21 C20 C19 120.8(5) . .
C21 C20 H20A 119.6 . .
C19 C20 H20A 119.6 . .
C20 C21 C22 117.4(5) . .
C20 C21 C24 119.9(5) . .
C22 C21 C24 122.6(5) . .
C23 C22 C21 121.3(5) . .
C23 C22 H22A 119.3 . .
C21 C22 H22A 119.3 . .
C22 C23 C18 122.1(5) . .
C22 C23 H23A 118.9 . .
C18 C23 H23A 118.9 . .
O5 C24 O6 121.9(5) . .
O5 C24 C21 120.3(5) . .
O6 C24 C21 117.8(5) . .
N8 C25 N7 127.8(4) . .
N8 C25 N10 120.6(4) . .
N7 C25 N10 111.6(4) . .
N9 C26 N11 122.1(4) . .
N9 C26 N8 126.0(4) . .
N11 C26 N8 111.8(4) . .
N9 C27 N12 116.1(4) . .
N9 C27 N7 124.7(4) . .
N12 C27 N7 119.2(5) . .
C29 C28 C33 121.9(4) . .
C29 C28 N10 122.7(4) . .
C33 C28 N10 115.4(4) . .
C28 C29 C30 117.7(4) . .
C28 C29 H29A 121.2 . .
C30 C29 H29A 121.2 . .
C31 C30 C29 120.3(5) . .
C31 C30 H30A 119.8 . .
C29 C30 H30A 119.8 . .
C32 C31 C30 119.7(5) . .
C32 C31 C34 121.7(4) . .
C30 C31 C34 118.6(5) . .
C31 C32 C33 122.6(5) . .
C31 C32 H32A 118.7 . .
C33 C32 H32A 118.7 . .
C32 C33 C28 117.7(5) . .
C32 C33 H33A 121.1 . .
C28 C33 H33A 121.1 . .
O8 C34 O7 127.0(5) . .
O8 C34 C31 115.2(5) . .
O7 C34 C31 117.8(4) . .
C36 C35 C40 120.9(4) . .
C36 C35 N11 117.3(4) . .
C40 C35 N11 121.8(5) . .
C35 C36 C37 121.0(5) . .
C35 C36 H36A 119.5 . .
C37 C36 H36A 119.5 . .
C36 C37 C38 120.6(5) . .
C36 C37 H37A 119.7 . .
C38 C37 H37A 119.7 . .
C37 C38 C39 117.5(4) . .
C37 C38 C41 120.2(5) . .
C39 C38 C41 122.3(4) . .
C40 C39 C38 122.0(5) . .
C40 C39 H39A 119.0 . .
C38 C39 H39A 119.0 . .
C39 C40 C35 117.8(5) . .
C39 C40 H40A 121.1 . .
C35 C40 H40A 121.1 . .
O9 C41 O10 122.8(5) . .
O9 C41 C38 120.8(5) . .
O10 C41 C38 116.5(5) . .
N23 C67 N22 102.9(4) . .
N23 C67 H67A 111.2 . .
N22 C67 H67A 111.2 . .
N23 C67 H67B 111.2 . .
N22 C67 H67B 111.2 . .
H67A C67 H67B 109.1 . .
N23 C68 C69 104.7(4) . .
N23 C68 H68A 110.8 . .
C69 C68 H68A 110.8 . .
N23 C68 H68B 110.8 . .
C69 C68 H68B 110.8 . .
H68A C68 H68B 108.9 . .
N22 C69 C68 106.5(5) . .
N22 C69 H69A 110.4 . .
C68 C69 H69A 110.4 . .
N22 C69 H69B 110.4 . .
C68 C69 H69B 110.4 . .
H69A C69 H69B 108.6 . .
N22 C70 C72 108.4(5) . 2_755
N22 C70 H70A 110.0 . .
C72 C70 H70A 110.0 2_755 .
N22 C70 H70B 110.0 . .
C72 C70 H70B 110.0 2_755 .
H70A C70 H70B 108.4 . .
N23 C71 N24 112.9(4) . .
N23 C71 H71A 109.0 . .
N24 C71 H71A 109.0 . .
N23 C71 H71B 109.0 . .
N24 C71 H71B 109.0 . .
H71A C71 H71B 107.8 . .
N24 C72 C70 102.6(5) . 2_755
N24 C72 H72A 111.3 . .
C70 C72 H72A 111.3 2_755 .
N24 C72 H72B 111.3 . .
C70 C72 H72B 111.3 2_755 .
H72A C72 H72B 109.2 . .
N26 C73 N25 104.9(4) . .
N26 C73 H73A 110.8 . .
N25 C73 H73A 110.8 . .
N26 C73 H73B 110.8 . .
N25 C73 H73B 110.8 . .
H73A C73 H73B 108.8 . .
N26 C74 C75 106.8(4) . .
N26 C74 H74A 110.4 . .
C75 C74 H74A 110.4 . .
N26 C74 H74B 110.4 . .
C75 C74 H74B 110.4 . .
H74A C74 H74B 108.6 . .
N25 C75 C74 103.2(4) . .
N25 C75 H75A 111.1 . .
C74 C75 H75A 111.1 . .
N25 C75 H75B 111.1 . .
C74 C75 H75B 111.1 . .
H75A C75 H75B 109.1 . .
N25 C76 C78 110.5(4) . 2_665
N25 C76 H76A 109.5 . .
C78 C76 H76A 109.5 2_665 .
N25 C76 H76B 109.5 . .
C78 C76 H76B 109.5 2_665 .
H76A C76 H76B 108.1 . .
N26 C77 N27 116.0(4) . .
N26 C77 H77A 108.3 . .
N27 C77 H77A 108.3 . .
N26 C77 H77B 108.3 . .
N27 C77 H77B 108.3 . .
H77A C77 H77B 107.4 . .
N27 C78 C76 106.6(4) . 2_665
N27 C78 H78A 110.4 . .
C76 C78 H78A 110.4 2_665 .
N27 C78 H78B 110.4 . .
C76 C78 H78B 110.4 2_665 .
H78A C78 H78B 108.6 . .
C1 N1 C3 110.9(4) . .
C2 N2 C1 112.4(4) . .
C3 N3 C2 112.6(4) . .
C1 N4 C4 130.5(5) . .
C1 N4 H4A 114.8 . .
C4 N4 H4A 114.8 . .
C2 N5 C11 132.7(4) . .
C2 N5 H5B 113.7 . .
C11 N5 H5B 113.7 . .
C18 N6 C3 130.1(4) . .
C18 N6 H6B 114.9 . .
C3 N6 H6B 114.9 . .
C25 N7 C27 112.6(4) . .
C25 N8 C26 112.8(4) . .
C26 N9 C27 115.4(4) . .
C25 N10 C28 129.2(4) . .
C25 N10 H10A 115.4 . .
C28 N10 H10A 115.4 . .
C26 N11 C35 131.9(4) . .
C26 N11 H11A 114.0 . .
C35 N11 H11A 114.0 . .
C70 N22 C67 110.9(4) . .
C70 N22 C69 114.1(5) . .
C67 N22 C69 102.2(4) . .
C70 N22 Ni3 107.2(3) . .
C67 N22 Ni3 113.0(4) . .
C69 N22 Ni3 109.5(3) . .
C71 N23 C67 113.2(4) . .
C71 N23 C68 115.2(5) . .
C67 N23 C68 103.5(4) . .
C71 N24 C72 108.6(4) . .
C71 N24 Ni3 122.4(3) . .
C72 N24 Ni3 107.9(3) . .
C71 N24 H24 104.4 . .
C72 N24 H24 104.6 . .
Ni3 N24 H24 107.4 . .
C76 N25 C73 116.7(4) . .
C76 N25 C75 112.6(4) . .
C73 N25 C75 99.0(4) . .
C76 N25 Ni4 104.2(3) . .
C73 N25 Ni4 107.8(3) . .
C75 N25 Ni4 117.0(3) . .
C77 N26 C73 114.5(4) . .
C77 N26 C74 114.7(4) . .
C73 N26 C74 103.0(4) . .
C78 N27 C77 115.8(4) . .
C78 N27 Ni4 105.4(3) . .
C77 N27 Ni4 116.1(3) . .
C78 N27 H27 105.4 . .
C77 N27 H27 105.3 . .
Ni4 N27 H27 108.2 . .
Ni1 Ni1 N15 116.4(17) 2_776 2_776
Ni1 Ni1 N113 126.4(18) 2_776 .
N15 Ni1 N113 107.7(3) 2_776 .
Ni1 Ni1 N15 56.5(16) 2_776 .
N15 Ni1 N15 172.86(16) 2_776 .
N113 Ni1 N15 78.4(3) . .
Ni1 Ni1 N13 142.0(18) 2_776 .
N15 Ni1 N13 91.4(3) 2_776 .
N113 Ni1 N13 16.9(3) . .
N15 Ni1 N13 95.0(3) . .
Ni1 Ni1 O1 108.4(15) 2_776 2_776
N15 Ni1 O1 95.1(3) 2_776 2_776
N113 Ni1 O1 96.0(3) . 2_776
N15 Ni1 O1 87.8(3) . 2_776
N13 Ni1 O1 93.2(2) . 2_776
Ni1 Ni1 N115 124.4(17) 2_776 .
N15 Ni1 N115 8.3(3) 2_776 .
N113 Ni1 N115 99.7(4) . .
N15 Ni1 N115 177.6(4) . .
N13 Ni1 N115 83.2(3) . .
O1 Ni1 N115 93.8(4) 2_776 .
Ni1 Ni1 N113 47.5(16) 2_776 2_776
N15 Ni1 N113 77.3(3) 2_776 2_776
N113 Ni1 N113 173.9(2) . 2_776
N15 Ni1 N113 96.4(3) . 2_776
N13 Ni1 N113 168.7(4) . 2_776
O1 Ni1 N113 86.9(3) 2_776 2_776
N115 Ni1 N113 85.4(4) . 2_776
Ni1 Ni1 O1 64.7(15) 2_776 .
N15 Ni1 O1 88.4(3) 2_776 .
N113 Ni1 O1 88.7(3) . .
N15 Ni1 O1 88.1(3) . .
N13 Ni1 O1 92.7(2) . .
O1 Ni1 O1 173.07(16) 2_776 .
N115 Ni1 O1 90.5(4) . .
N113 Ni1 O1 88.0(3) 2_776 .
Ni1 Ni1 N13 33.6(16) 2_776 2_776
N15 Ni1 N13 91.9(3) 2_776 2_776
N113 Ni1 N13 159.1(4) . 2_776
N15 Ni1 N13 81.6(2) . 2_776
N13 Ni1 N13 175.6(2) . 2_776
O1 Ni1 N13 89.3(2) 2_776 2_776
N115 Ni1 N13 100.1(3) . 2_776
N113 Ni1 N13 15.1(3) 2_776 2_776
O1 Ni1 N13 84.5(2) . 2_776
Ni1 Ni1 N115 49.8(16) 2_776 2_776
N15 Ni1 N115 166.0(4) 2_776 2_776
N113 Ni1 N115 85.3(4) . 2_776
N15 Ni1 N115 7.0(3) . 2_776
N13 Ni1 N115 101.9(3) . 2_776
O1 Ni1 N115 88.7(4) 2_776 2_776
N115 Ni1 N115 174.20(15) . 2_776
N113 Ni1 N115 89.5(4) 2_776 2_776
O1 Ni1 N115 86.6(4) . 2_776
N13 Ni1 N115 74.6(3) 2_776 2_776
N24 Ni3 N24 179.996(1) . 2_755
N24 Ni3 N22 87.86(18) . 2_755
N24 Ni3 N22 92.14(18) 2_755 2_755
N24 Ni3 N22 92.14(18) . .
N24 Ni3 N22 87.87(18) 2_755 .
N22 Ni3 N22 179.998(1) 2_755 .
N27 Ni4 N27 179.999(1) 2_665 .
N27 Ni4 N25 94.56(16) 2_665 2_665
N27 Ni4 N25 85.44(16) . 2_665
N27 Ni4 N25 85.44(16) 2_665 .
N27 Ni4 N25 94.56(16) . .
N25 Ni4 N25 179.998(1) 2_665 .
N27 Ni4 O8 93.04(14) 2_665 .
N27 Ni4 O8 86.96(14) . .
N25 Ni4 O8 90.39(14) 2_665 .
N25 Ni4 O8 89.61(14) . .
N27 Ni4 O8 86.96(14) 2_665 2_665
N27 Ni4 O8 93.04(14) . 2_665
N25 Ni4 O8 89.61(14) 2_665 2_665
N25 Ni4 O8 90.39(14) . 2_665
O8 Ni4 O8 179.997(1) . 2_665
C10 O1 Ni1 132.2(4) . 2_776
C10 O1 Ni1 135.7(4) . .
Ni1 O1 Ni1 6.93(16) 2_776 .
C34 O8 Ni4 133.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni5 Ni5 0.457(5) 2_666
Ni5 N30 1.864(9) .
Ni5 N28 1.989(10) .
Ni5 O14 2.054(12) 2_666
Ni5 N28 2.146(10) 2_666
Ni5 O14 2.218(11) .
Ni5 N30 2.232(9) 2_666
Ni5 O13 2.332(11) .
C82 N28 1.446(9) .
C82 C84 1.474(10) 2_666
C82 H82A 0.9900 .
C82 H82B 0.9900 .
N28 C81 1.506(10) .
N28 C79 1.583(10) .
N28 Ni5 2.146(10) 2_666
C79 N29 1.489(10) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
N29 C83 1.503(10) .
N29 C80 1.536(10) .
C80 C81 1.549(10) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C83 N30 1.451(10) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
N30 C84 1.491(10) .
N30 Ni5 2.232(9) 2_666
N30 H30 0.9300 .
C84 C82 1.474(10) 2_666
C84 H84A 0.9900 .
C84 H84B 0.9900 .
O13 O14 0.977(19) 2_666
O14 O13 0.977(19) 2_666
O14 Ni5 2.054(12) 2_666
C52 N13 1.439(8) .
C52 C54 1.612(9) 2_776
C52 H52A 0.9599 .
C52 H52B 0.9599 .
C52 H52C 0.9599 .
C52 H15E 1.2133 .
N13 C49 1.488(8) .
N13 C51 1.501(8) .
N13 Ni1 2.035(6) .
N13 Ni1 2.263(6) 2_776
C49 N14 1.469(8) .
C49 H49A 0.9601 .
C49 H49B 0.9599 .
C49 H15F 1.0826 .
C49 H15G 1.1307 .
N14 C53 1.475(8) .
N14 C50 1.518(8) .
N14 H15A 1.0364 .
N14 H15C 0.7701 .
C50 C51 1.564(9) .
C50 H50A 0.9600 .
C50 H50B 0.9601 .
C50 H15A 0.6968 .
C50 H15B 1.1405 .
C51 H51A 0.9599 .
C51 H51B 0.9599 .
C51 H14A 0.8252 .
C53 N15 1.486(9) .
C53 H53A 0.9599 .
C53 H53B 0.9599 .
C53 H15C 0.7488 .
N15 C54 1.490(9) .
N15 Ni1 1.884(8) 2_776
N15 Ni1 2.025(8) .
N15 H15X 0.9001 .
C54 C52 1.612(9) 2_776
C54 H54A 0.9599 .
C54 H54B 0.9600 .
C54 H54C 0.9599 .
C152 N113 1.439(12) .
C152 C154 1.578(12) 2_776
C152 H15A 0.9599 .
C152 H15B 0.9600 .
C152 H15C 0.9600 .
N113 C151 1.528(12) .
N113 C149 1.529(11) .
N113 Ni1 1.953(10) .
N113 Ni1 2.132(10) 2_776
C149 N114 1.488(12) .
C149 H51A 0.9017 .
C149 H51B 1.2224 .
C149 H14A 0.9600 .
C149 H14B 0.9600 .
N114 C150 1.501(12) .
N114 C153 1.513(12) .
N114 H52A 1.1577 .
N114 H52C 0.8607 .
C150 C151 1.567(13) .
C150 H52A 0.5612 .
C150 H52B 1.1213 .
C150 H15D 0.9601 .
C150 H15E 0.9599 .
C151 H49A 0.9690 .
C151 H15F 0.9600 .
C151 H15G 0.9599 .
C153 N115 1.475(13) .
C153 H52C 0.8087 .
C153 H15H 0.9600 .
C153 H15W 0.9599 .
N115 C154 1.455(13) .
N115 Ni1 2.123(15) .
N115 Ni1 2.293(15) 2_776
N115 H11C 0.8999 .
C154 C152 1.578(12) 2_776
C154 H15I 0.9600 .
C154 H15J 0.9601 .
C154 H15K 0.9598 .
Ni2 N19 1.883(5) .
Ni2 N21 1.890(5) .
Ni2 N18 1.908(5) .
Ni2 N16 1.969(5) .
C62 N16 1.468(7) .
C62 C61 1.527(7) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
N16 C55 1.484(7) .
N16 C63 1.500(7) .
C55 N17 1.481(7) .
C55 H55A 0.9599 .
C55 H55B 0.9599 .
C55 H16O 1.1074 .
N17 C64 1.474(7) .
N17 C56 1.483(7) .
N17 H16M 0.8825 .
N17 H16O 0.8039 .
C64 C63 1.564(8) .
C64 H64A 0.9601 .
C64 H64B 0.9601 .
C64 H16A 1.0136 .
C63 H63A 0.9599 .
C63 H63B 0.9600 .
C63 H16A 0.8294 .
C56 N18 1.482(7) .
C56 H56A 0.9599 .
C56 H56B 0.9601 .
C56 H16K 1.2804 .
N18 C57 1.506(7) .
N18 H18A 0.9000 .
N18 H12D 1.2253 .
C57 C58 1.521(8) .
C57 H57A 0.9599 .
C57 H57B 0.9600 .
C58 N19 1.466(7) .
C58 H58A 0.9599 .
C58 H58B 0.9601 .
C58 H16I 1.1723 .
N19 C65 1.465(7) .
N19 C59 1.538(7) .
C59 N20 1.460(7) .
C59 H59A 0.9602 .
C59 H59B 0.9601 .
C59 H15Q 0.8394 .
N20 C60 1.422(7) .
N20 C66 1.490(7) .
N20 H15P 0.8801 .
N20 H15Q 0.7315 .
C66 C65 1.552(8) .
C66 H66A 0.9600 .
C66 H66B 0.9601 .
C66 H15P 1.0608 .
C65 H65A 0.9600 .
C65 H65B 0.9599 .
C65 H15R 0.8133 .
C65 H15S 1.0848 .
C60 N21 1.495(7) .
C60 H60A 0.9599 .
C60 H60B 0.9600 .
C60 H15O 1.2124 .
N21 C61 1.464(7) .
N21 H21A 0.9002 .
N21 H11B 1.0368 .
C61 H61A 0.9600 .
C61 H61B 0.9599 .
Ni2' N116 1.766(13) .
Ni2' N121 1.889(18) .
Ni2' N119 2.044(13) .
Ni2' N118 2.069(16) .
Ni2' H18A 1.9805 .
C162 N116 1.496(13) .
C162 C161 1.566(12) .
C162 H16A 0.9600 .
C162 H16B 0.9599 .
N116 C163 1.469(13) .
N116 C155 1.497(12) .
C155 N117 1.486(13) .
C155 H61B 1.1625 .
C155 H15L 0.9600 .
C155 H15M 0.9600 .
N117 C156 1.477(13) .
N117 C164 1.486(13) .
N117 H61A 1.0298 .
N117 H61B 0.6379 .
C164 C163 1.551(12) .
C164 H62A 1.0831 .
C164 H16C 0.9600 .
C164 H16D 0.9602 .
C163 H62A 0.8574 .
C163 H16E 0.9600 .
C163 H16F 0.9602 .
C156 N118 1.481(14) .
C156 H15N 0.9598 .
C156 H15O 0.9601 .
N118 C157 1.512(14) .
N118 H21A 0.9822 .
N118 H11B 0.9000 .
C157 C158 1.540(12) .
C157 H15P 0.9601 .
C157 H15Q 0.9600 .
C158 N119 1.502(12) .
C158 H65A 1.1385 .
C158 H65B 1.2435 .
C158 H15R 0.9600 .
C158 H15S 0.9601 .
N119 C159 1.490(12) .
N119 C165 1.491(13) .
C159 N120 1.487(13) .
C159 H57B 1.0117 .
C159 H15T 0.9599 .
C159 H15U 0.9601 .
N120 C160 1.484(13) .
N120 C166 1.495(13) .
N120 H57A 1.0238 .
N120 H57B 0.6028 .
C166 C165 1.553(13) .
C166 H57A 1.1106 .
C166 H16G 0.9600 .
C166 H16H 0.9600 .
C165 H58A 0.8035 .
C165 H58B 1.1396 .
C165 H16I 0.9601 .
C165 H16J 0.9601 .
C160 N121 1.433(14) .
C160 H56B 1.2838 .
C160 H16K 0.9600 .
C160 H16L 0.9601 .
N121 C161 1.533(14) .
N121 H18A 0.9199 .
N121 H12D 0.9001 .
C161 H16M 0.9601 .
C161 H16O 0.9600 .
N12 C27 1.343(6) .
N12 C42 1.458(10) .
N12 H12A 0.8999 .
N12 H12B 0.9328 .
C42 C43 1.389(11) .
C42 C47 1.413(11) .
C43 C44 1.364(12) .
C43 H43A 0.9599 .
C43 H43B 1.2654 .
C44 C45 1.381(11) .
C44 H44A 0.9598 .
C44 H44B 1.1250 .
C45 C46 1.394(11) .
C45 C48 1.480(11) .
C46 C47 1.365(12) .
C46 H46A 0.9599 .
C46 H46B 0.9065 .
C47 H47A 0.9600 .
C47 H47B 0.9089 .
C48 O11 1.287(10) .
C48 O12 1.289(11) .
C42' C43' 1.363(9) .
C42' C47' 1.395(9) .
C43' C44' 1.351(10) .
C43' H43A 0.8469 .
C43' H43B 0.9600 .
C44' C45' 1.378(9) .
C44' H44A 0.9483 .
C44' H44B 0.9601 .
C45' C46' 1.395(9) .
C45' C48' 1.481(10) .
C46' C47' 1.362(10) .
C46' H46B 0.9601 .
C47' H47A 1.0917 .
C47' H47B 0.9601 .
C48' O12' 1.285(9) .
C48' O11' 1.292(9) .
C1 N1 1.325(6) .
C1 N4 1.354(6) .
C1 N2 1.358(6) .
C2 N2 1.313(6) .
C2 N3 1.351(6) .
C2 N5 1.365(6) .
C3 N3 1.302(6) .
C3 N1 1.340(6) .
C3 N6 1.387(6) .
C4 C5 1.366(7) .
C4 N4 1.413(6) .
C4 C9 1.417(8) .
C5 C6 1.397(7) .
C5 H5A 0.9500 .
C6 C7 1.363(7) .
C6 H6A 0.9500 .
C7 C8 1.369(8) .
C7 C10 1.484(7) .
C8 C9 1.391(7) .
C8 H8A 0.9500 .
C9 H9A 0.9500 .
C10 O1 1.229(6) .
C10 O2 1.273(6) .
C11 C16 1.388(7) .
C11 C12 1.393(7) .
C11 N5 1.393(6) .
C12 C13 1.377(7) .
C12 H12C 0.9500 .
C13 C14 1.405(7) .
C13 H13B 0.9500 .
C14 C15 1.379(7) .
C14 C17 1.516(7) .
C15 C16 1.389(7) .
C15 H15V 0.9500 .
C16 H16N 0.9500 .
C17 O3 1.225(7) .
C17 O4 1.269(7) .
C18 N6 1.372(6) .
C18 C19 1.383(7) .
C18 C23 1.408(7) .
C19 C20 1.394(8) .
C19 H19A 0.9500 .
C20 C21 1.389(7) .
C20 H20A 0.9500 .
C21 C22 1.393(7) .
C21 C24 1.465(8) .
C22 C23 1.371(8) .
C22 H22A 0.9500 .
C23 H23A 0.9500 .
C24 O5 1.256(6) .
C24 O6 1.274(7) .
C25 N8 1.312(6) .
C25 N7 1.348(6) .
C25 N10 1.384(6) .
C26 N9 1.297(6) .
C26 N11 1.329(6) .
C26 N8 1.374(6) .
C27 N9 1.339(6) .
C27 N7 1.364(6) .
C28 C29 1.378(7) .
C28 C33 1.392(6) .
C28 N10 1.408(6) .
C29 C30 1.429(7) .
C29 H29A 0.9500 .
C30 C31 1.376(7) .
C30 H30A 0.9500 .
C31 C32 1.347(7) .
C31 C34 1.543(7) .
C32 C33 1.389(7) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C34 O8 1.252(6) .
C34 O7 1.272(6) .
C35 C36 1.349(7) .
C35 C40 1.408(7) .
C35 N11 1.443(6) .
C36 C37 1.383(7) .
C36 H36A 0.9500 .
C37 C38 1.385(7) .
C37 H37A 0.9500 .
C38 C39 1.415(7) .
C38 C41 1.515(7) .
C39 C40 1.378(7) .
C39 H39A 0.9500 .
C40 H40A 0.9500 .
C41 O9 1.242(6) .
C41 O10 1.283(6) .
C67 N23 1.466(7) .
C67 N22 1.486(7) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 N23 1.495(7) .
C68 C69 1.503(7) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 N22 1.501(7) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 N22 1.473(7) .
C70 C72 1.534(8) 2_755
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 N23 1.445(7) .
C71 N24 1.480(7) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 N24 1.498(7) .
C72 C70 1.534(8) 2_755
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 N26 1.444(7) .
C73 N25 1.496(6) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 N26 1.496(7) .
C74 C75 1.514(8) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 N25 1.501(6) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 N25 1.451(6) .
C76 C78 1.515(7) 2_665
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 N26 1.427(7) .
C77 N27 1.519(6) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 N27 1.459(6) .
C78 C76 1.515(7) 2_665
C78 H78A 0.9900 .
C78 H78B 0.9900 .
N4 H4A 0.8800 .
N5 H5B 0.8800 .
N6 H6B 0.8800 .
N10 H10A 0.8800 .
N11 H11A 0.8800 .
N22 Ni3 1.933(4) .
N24 Ni3 1.913(4) .
N24 H24 0.9300 .
N25 Ni4 2.091(4) .
N27 Ni4 2.032(4) .
N27 H27 0.9299 .
Ni1 Ni1 0.281(6) 2_776
Ni1 N15 1.884(8) 2_776
Ni1 O1 2.106(5) 2_776
Ni1 N113 2.132(10) 2_776
Ni1 O1 2.211(5) .
Ni1 N13 2.263(7) 2_776
Ni1 N115 2.293(15) 2_776
Ni3 N24 1.913(4) 2_755
Ni3 N22 1.933(4) 2_755
Ni4 N27 2.032(4) 2_665
Ni4 N25 2.091(4) 2_665
Ni4 O8 2.115(3) .
Ni4 O8 2.115(3) 2_665
O1 Ni1 2.106(5) 2_776
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.269 0.238 -0.006 206 88 ' '
2 0.069 0.762 0.006 206 84 ' '
3 -0.039 0.248 0.358 413 147 ' '
4 0.036 0.752 0.642 413 148 ' '
