#------------------------------------------------------------------------------
#$Date: 2020-03-27 01:47:23 +0200 (Fri, 27 Mar 2020) $
#$Revision: 249739 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/45/4134547.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_4134547
loop_
_publ_author_name
'Stevens, Hendrik'
'Duan, Peng-Cheng'
'Dechert, Sebastian'
'Meyer, Franc'
_publ_section_title
;
 Competing H2 versus Intramolecular C-H Activation at a Dinuclear Nickel
 Complex via Metal-Metal Cooperative Oxidative Addition.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00758
_journal_year                    2020
_chemical_formula_moiety
'C59 H63 N6 Na Ni2 O2, 1.75(C4 H8 O), 0.25(C5 H12)'
_chemical_formula_sum            'C67.25 H80 N6 Na Ni2 O3.75'
_chemical_formula_weight         1172.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                112.663(4)
_cell_angle_beta                 92.988(4)
_cell_angle_gamma                99.314(4)
_cell_formula_units_Z            2
_cell_length_a                   12.7288(7)
_cell_length_b                   15.5000(7)
_cell_length_c                   17.7274(9)
_cell_measurement_reflns_used    41104
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.874
_cell_measurement_theta_min      1.452
_cell_volume                     3159.7(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41104
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.874
_diffrn_reflns_theta_min         1.452
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_correction_T_min  0.7802
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             1245
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         13405
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0615P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8722
_reflns_number_total             13405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00758_si_002.cif
_cod_data_source_block           3Na-pd126
_cod_database_code               4134547
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.886
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.38827(3) 0.19050(3) 0.24059(2) 0.03127(10) Uani 1 1 d . . . . .
Ni2 Ni 0.49305(3) 0.47707(3) 0.33020(2) 0.03134(10) Uani 1 1 d . . . . .
Na1 Na 0.56726(9) 0.31106(9) 0.20523(8) 0.0400(3) Uani 1 1 d . . . . .
N1 N 0.48761(19) 0.28051(17) 0.32701(16) 0.0336(5) Uani 1 1 d . . . . .
N2 N 0.52476(18) 0.37798(17) 0.35748(15) 0.0315(5) Uani 1 1 d . . . . .
N3 N 0.42953(19) 0.10120(17) 0.28098(16) 0.0352(6) Uani 1 1 d . . . . .
N4 N 0.29112(18) 0.10229(17) 0.15213(16) 0.0345(6) Uani 1 1 d . . . . .
N5 N 0.58694(19) 0.55686(17) 0.42810(16) 0.0337(5) Uani 1 1 d . . . . .
N6 N 0.45263(19) 0.57594(18) 0.30678(16) 0.0349(6) Uani 1 1 d . . . . .
O1 O 0.6725(2) 0.19751(18) 0.19735(19) 0.0627(7) Uani 1 1 d . . . . .
O2 O 0.73462(17) 0.40886(17) 0.21918(15) 0.0481(6) Uani 1 1 d . . . . .
C1 C 0.6025(2) 0.3229(2) 0.4409(2) 0.0379(7) Uani 1 1 d . . . . .
H1A H 0.6455 0.3201 0.4850 0.046 Uiso 1 1 calc R U . . .
C2 C 0.5351(2) 0.2482(2) 0.37793(19) 0.0351(7) Uani 1 1 d . . . . .
C3 C 0.5940(2) 0.4029(2) 0.42587(19) 0.0336(6) Uani 1 1 d . . . . .
C4 C 0.5021(3) 0.1445(2) 0.3587(2) 0.0409(7) Uani 1 1 d . . . . .
H4A H 0.5659 0.1145 0.3532 0.049 Uiso 1 1 calc R U . . .
H4B H 0.4650 0.1352 0.4035 0.049 Uiso 1 1 calc R U . . .
C5 C 0.3997(2) 0.0076(2) 0.2442(2) 0.0394(7) Uani 1 1 d . . . . .
C6 C 0.3329(2) -0.0366(2) 0.1684(2) 0.0381(7) Uani 1 1 d . . . . .
H6 H 0.3220 -0.1042 0.1430 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2809(2) 0.0072(2) 0.1266(2) 0.0368(7) Uani 1 1 d . . . . .
C8 C 0.4376(3) -0.0561(2) 0.2819(3) 0.0550(10) Uani 1 1 d . . . . .
H8A H 0.5160 -0.0474 0.2855 0.083 Uiso 1 1 calc R U . . .
H8B H 0.4055 -0.1228 0.2473 0.083 Uiso 1 1 calc R U . . .
H8C H 0.4160 -0.0395 0.3372 0.083 Uiso 1 1 calc R U . . .
C9 C 0.2083(2) -0.0582(2) 0.0478(2) 0.0421(7) Uani 1 1 d . . . . .
H9A H 0.2348 -0.1177 0.0228 0.063 Uiso 1 1 calc R U . . .
H9B H 0.2081 -0.0268 0.0093 0.063 Uiso 1 1 calc R U . . .
H9C H 0.1352 -0.0725 0.0606 0.063 Uiso 1 1 calc R U . . .
C10 C 0.2141(2) 0.1376(2) 0.11573(19) 0.0327(6) Uani 1 1 d . . . . .
C11 C 0.2456(2) 0.1900(2) 0.06899(19) 0.0355(6) Uani 1 1 d . . . . .
C12 C 0.1694(2) 0.2274(2) 0.0376(2) 0.0411(7) Uani 1 1 d . . . . .
H12 H 0.1907 0.2631 0.0059 0.049 Uiso 1 1 calc R U . . .
C13 C 0.0637(2) 0.2133(2) 0.0521(2) 0.0439(8) Uani 1 1 d . . . . .
H13 H 0.0128 0.2390 0.0305 0.053 Uiso 1 1 calc R U . . .
C14 C 0.0327(2) 0.1616(2) 0.0981(2) 0.0420(7) Uani 1 1 d . . . . .
H14 H -0.0403 0.1514 0.1073 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1062(2) 0.1238(2) 0.1316(2) 0.0366(7) Uani 1 1 d . . . . .
C16 C 0.3582(2) 0.2082(2) 0.05120(19) 0.0373(7) Uani 1 1 d . . . . .
C17 C 0.4107(2) 0.3014(2) 0.0682(2) 0.0411(7) Uani 1 1 d . . . . .
H17 H 0.3752 0.3529 0.0930 0.049 Uiso 1 1 calc R U . . .
C18 C 0.5146(3) 0.3191(3) 0.0491(2) 0.0446(8) Uani 1 1 d . . . . .
H18 H 0.5505 0.3828 0.0623 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5656(3) 0.2442(3) 0.0108(2) 0.0508(9) Uani 1 1 d . . . . .
H19 H 0.6357 0.2563 -0.0036 0.061 Uiso 1 1 calc R U . . .
C20 C 0.5141(3) 0.1514(3) -0.0065(2) 0.0512(9) Uani 1 1 d . . . . .
H20 H 0.5489 0.0998 -0.0329 0.061 Uiso 1 1 calc R U . . .
C21 C 0.4118(3) 0.1342(3) 0.0146(2) 0.0455(8) Uani 1 1 d . . . . .
H21 H 0.3777 0.0707 0.0039 0.055 Uiso 1 1 calc R U . . .
C22 C 0.0680(2) 0.0698(2) 0.1821(2) 0.0417(7) Uani 1 1 d . . . . .
C23 C -0.0203(3) -0.0053(2) 0.1497(3) 0.0513(9) Uani 1 1 d . . . . .
H23 H -0.0552 -0.0214 0.0960 0.062 Uiso 1 1 calc R U . . .
C24 C -0.0577(3) -0.0570(3) 0.1953(3) 0.0696(12) Uani 1 1 d . . . . .
H24 H -0.1180 -0.1080 0.1727 0.084 Uiso 1 1 calc R U . . .
C25 C -0.0075(4) -0.0342(3) 0.2728(3) 0.0743(14) Uani 1 1 d . . . . .
H25 H -0.0330 -0.0693 0.3040 0.089 Uiso 1 1 calc R U . . .
C26 C 0.0799(3) 0.0396(3) 0.3052(3) 0.0668(12) Uani 1 1 d . . . . .
H26 H 0.1148 0.0547 0.3587 0.080 Uiso 1 1 calc R U . . .
C27 C 0.1178(3) 0.0923(3) 0.2608(2) 0.0507(9) Uani 1 1 d . . . . .
H27 H 0.1777 0.1436 0.2841 0.061 Uiso 1 1 calc R U . . .
C28 C 0.6381(2) 0.5067(2) 0.47098(19) 0.0343(6) Uani 1 1 d . . . . .
H28A H 0.6222 0.5284 0.5287 0.041 Uiso 1 1 calc R U . . .
H28B H 0.7169 0.5199 0.4713 0.041 Uiso 1 1 calc R U . . .
C29 C 0.6132(2) 0.6504(2) 0.45774(19) 0.0351(7) Uani 1 1 d . . . . .
C30 C 0.5637(2) 0.7036(2) 0.4225(2) 0.0368(7) Uani 1 1 d . . . . .
H30 H 0.5854 0.7710 0.4488 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4875(2) 0.6692(2) 0.35428(19) 0.0350(7) Uani 1 1 d . . . . .
C32 C 0.6953(3) 0.7045(2) 0.5330(2) 0.0420(7) Uani 1 1 d . . . . .
H32A H 0.6719 0.6892 0.5790 0.063 Uiso 1 1 calc R U . . .
H32B H 0.7024 0.7732 0.5479 0.063 Uiso 1 1 calc R U . . .
H32C H 0.7647 0.6863 0.5210 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4406(3) 0.7433(2) 0.3342(2) 0.0468(8) Uani 1 1 d . . . . .
H33A H 0.4779 0.7564 0.2916 0.070 Uiso 1 1 calc R U . . .
H33B H 0.4497 0.8023 0.3840 0.070 Uiso 1 1 calc R U . . .
H33C H 0.3641 0.7190 0.3141 0.070 Uiso 1 1 calc R U . . .
C34 C 0.3870(2) 0.5506(2) 0.2305(2) 0.0360(7) Uani 1 1 d . . . . .
C35 C 0.4296(2) 0.5685(2) 0.1647(2) 0.0395(7) Uani 1 1 d . . . . .
C36 C 0.3648(3) 0.5379(2) 0.0895(2) 0.0445(8) Uani 1 1 d . . . . .
H36 H 0.3933 0.5504 0.0454 0.053 Uiso 1 1 calc R U . . .
C37 C 0.2605(3) 0.4901(2) 0.0780(2) 0.0461(8) Uani 1 1 d . . . . .
H37 H 0.2178 0.4689 0.0263 0.055 Uiso 1 1 calc R U . . .
C38 C 0.2182(2) 0.4732(2) 0.1425(2) 0.0423(7) Uani 1 1 d . . . . .
H38 H 0.1459 0.4407 0.1346 0.051 Uiso 1 1 calc R U . . .
C39 C 0.2793(2) 0.5026(2) 0.2191(2) 0.0367(7) Uani 1 1 d . . . . .
C40 C 0.5425(2) 0.6187(2) 0.1711(2) 0.0418(7) Uani 1 1 d . . . . .
C41 C 0.6308(3) 0.5907(3) 0.1976(3) 0.0549(10) Uani 1 1 d . . . . .
H41 H 0.6204 0.5404 0.2162 0.066 Uiso 1 1 calc R U . . .
C42 C 0.7331(3) 0.6352(3) 0.1970(3) 0.0701(13) Uani 1 1 d . . . . .
H42 H 0.7928 0.6148 0.2145 0.084 Uiso 1 1 calc R U . . .
C43 C 0.7502(3) 0.7097(3) 0.1712(3) 0.0706(12) Uani 1 1 d . . . . .
H43 H 0.8212 0.7398 0.1706 0.085 Uiso 1 1 calc R U . . .
C44 C 0.6643(3) 0.7396(3) 0.1466(3) 0.0563(10) Uani 1 1 d . . . . .
H44 H 0.6753 0.7914 0.1300 0.068 Uiso 1 1 calc R U . . .
C45 C 0.5614(3) 0.6941(2) 0.1461(2) 0.0462(8) Uani 1 1 d . . . . .
H45 H 0.5021 0.7148 0.1283 0.055 Uiso 1 1 calc R U . . .
C46 C 0.2265(2) 0.4821(2) 0.2852(2) 0.0383(7) Uani 1 1 d . . . . .
C47 C 0.1810(3) 0.3887(2) 0.2713(2) 0.0457(8) Uani 1 1 d . . . . .
H47 H 0.1895 0.3381 0.2218 0.055 Uiso 1 1 calc R U . . .
C48 C 0.1232(3) 0.3683(3) 0.3288(2) 0.0515(9) Uani 1 1 d . . . . .
H48 H 0.0918 0.3042 0.3181 0.062 Uiso 1 1 calc R U . . .
C49 C 0.1113(3) 0.4417(3) 0.4020(2) 0.0525(9) Uani 1 1 d . . . . .
H49 H 0.0715 0.4281 0.4413 0.063 Uiso 1 1 calc R U . . .
C50 C 0.1579(3) 0.5344(3) 0.4166(2) 0.0495(8) Uani 1 1 d . . . . .
H50 H 0.1506 0.5848 0.4665 0.059 Uiso 1 1 calc R U . . .
C51 C 0.2158(2) 0.5546(3) 0.3588(2) 0.0438(8) Uani 1 1 d . . . . .
H51 H 0.2483 0.6186 0.3699 0.053 Uiso 1 1 calc R U . . .
C61 C 0.7673(3) 0.2147(3) 0.2516(3) 0.0723(12) Uani 1 1 d . . . . .
H61A H 0.7648 0.2664 0.3056 0.087 Uiso 1 1 calc R U . . .
H61B H 0.8313 0.2342 0.2281 0.087 Uiso 1 1 calc R U . . .
C62 C 0.7730(4) 0.1247(3) 0.2618(3) 0.0753(13) Uani 1 1 d . . . . .
H62A H 0.7429 0.1248 0.3122 0.090 Uiso 1 1 calc R U . . .
H62B H 0.8481 0.1157 0.2651 0.090 Uiso 1 1 calc R U . . .
C63 C 0.7073(4) 0.0487(3) 0.1866(4) 0.0890(16) Uani 1 1 d . . . . .
H63A H 0.6645 -0.0012 0.2005 0.107 Uiso 1 1 calc R U . . .
H63B H 0.7539 0.0187 0.1451 0.107 Uiso 1 1 calc R U . . .
C64 C 0.6353(3) 0.0970(3) 0.1542(3) 0.0595(10) Uani 1 1 d . . . . .
H64A H 0.6376 0.0783 0.0943 0.071 Uiso 1 1 calc R U . . .
H64B H 0.5603 0.0786 0.1632 0.071 Uiso 1 1 calc R U . . .
C65 C 0.8016(3) 0.3877(3) 0.1548(3) 0.0628(11) Uani 1 1 d . . . . .
H65A H 0.7879 0.4213 0.1189 0.075 Uiso 1 1 calc R U . . .
H65B H 0.7871 0.3183 0.1206 0.075 Uiso 1 1 calc R U . . .
C66 C 0.9157(3) 0.4207(4) 0.1954(4) 0.0796(14) Uani 1 1 d . . . . .
H66A H 0.9429 0.3689 0.2049 0.095 Uiso 1 1 calc R U . . .
H66B H 0.9631 0.4436 0.1616 0.095 Uiso 1 1 calc R U . . .
C67 C 0.9089(3) 0.5004(4) 0.2751(3) 0.0789(15) Uani 1 1 d . . . . .
H67A H 0.9165 0.5617 0.2687 0.095 Uiso 1 1 calc R U . . .
H67B H 0.9654 0.5063 0.3184 0.095 Uiso 1 1 calc R U . . .
C68 C 0.7977(3) 0.4723(3) 0.2965(3) 0.0596(10) Uani 1 1 d . . . . .
H68A H 0.8015 0.4397 0.3345 0.071 Uiso 1 1 calc R U . . .
H68B H 0.7660 0.5294 0.3230 0.071 Uiso 1 1 calc R U . . .
O3A O 0.0073(4) 0.6054(5) 0.1221(5) 0.108(3) Uani 0.714(13) 1 d D U P A 1
C71A C 0.0661(7) 0.6708(6) 0.1976(6) 0.090(3) Uani 0.714(13) 1 d D U P A 1
H71A H 0.0906 0.6370 0.2304 0.107 Uiso 0.714(13) 1 calc R U P A 1
H71B H 0.0217 0.7152 0.2300 0.107 Uiso 0.714(13) 1 calc R U P A 1
C72A C 0.1593(8) 0.7232(12) 0.1753(8) 0.090(2) Uani 0.714(13) 1 d D U P A 1
H72A H 0.2253 0.7003 0.1838 0.108 Uiso 0.714(13) 1 calc R U P A 1
H72B H 0.1705 0.7924 0.2097 0.108 Uiso 0.714(13) 1 calc R U P A 1
C73A C 0.1324(8) 0.7037(9) 0.0845(7) 0.102(3) Uani 0.714(13) 1 d D U P A 1
H73A H 0.1285 0.7634 0.0773 0.123 Uiso 0.714(13) 1 calc R U P A 1
H73B H 0.1867 0.6730 0.0515 0.123 Uiso 0.714(13) 1 calc R U P A 1
C74A C 0.0304(8) 0.6410(7) 0.0615(6) 0.099(3) Uani 0.714(13) 1 d D U P A 1
H74A H -0.0258 0.6757 0.0546 0.119 Uiso 0.714(13) 1 calc R U P A 1
H74B H 0.0302 0.5873 0.0081 0.119 Uiso 0.714(13) 1 calc R U P A 1
O3B O 0.1058(16) 0.705(3) 0.2312(17) 0.247(17) Uani 0.286(13) 1 d D U P A 2
C71B C 0.1800(18) 0.739(4) 0.188(2) 0.090(2) Uani 0.286(13) 1 d D U P A 2
H71C H 0.2312 0.6963 0.1676 0.108 Uiso 0.286(13) 1 calc R U P A 2
H71D H 0.2207 0.8041 0.2230 0.108 Uiso 0.286(13) 1 calc R U P A 2
C72B C 0.1137(16) 0.7413(17) 0.1186(14) 0.079(6) Uani 0.286(13) 1 d D U P A 2
H72C H 0.1519 0.7249 0.0693 0.095 Uiso 0.286(13) 1 calc R U P A 2
H72D H 0.0979 0.8058 0.1327 0.095 Uiso 0.286(13) 1 calc R U P A 2
C73B C 0.011(2) 0.669(3) 0.1018(16) 0.136(12) Uani 0.286(13) 1 d D U P A 2
H73C H -0.0513 0.6890 0.0817 0.163 Uiso 0.286(13) 1 calc R U P A 2
H73D H 0.0168 0.6048 0.0631 0.163 Uiso 0.286(13) 1 calc R U P A 2
C74B C 0.0082(11) 0.677(2) 0.1850(16) 0.100(7) Uani 0.286(13) 1 d D U P A 2
H74C H -0.0377 0.7227 0.2124 0.121 Uiso 0.286(13) 1 calc R U P A 2
H74D H -0.0258 0.6139 0.1835 0.121 Uiso 0.286(13) 1 calc R U P A 2
O4 O 0.6883(8) 0.0101(8) 0.4053(7) 0.143(3) Uani 0.5 1 d D U P B 3
C81 C 0.6586(14) 0.0199(15) 0.4820(9) 0.137(7) Uani 0.5 1 d D U P B 3
H81A H 0.5851 -0.0165 0.4767 0.164 Uiso 0.5 1 calc R U P B 3
H81B H 0.6615 0.0878 0.5178 0.164 Uiso 0.5 1 calc R U P B 3
C82 C 0.7359(10) -0.0181(9) 0.5146(8) 0.108(4) Uani 0.5 1 d D U P B 3
H82A H 0.7008 -0.0568 0.5429 0.130 Uiso 0.5 1 calc R U P B 3
H82B H 0.7915 0.0341 0.5547 0.130 Uiso 0.5 1 calc R U P B 3
C83 C 0.7873(9) -0.0816(10) 0.4400(8) 0.123(4) Uani 0.5 1 d D U P B 3
H83A H 0.8639 -0.0543 0.4422 0.147 Uiso 0.5 1 calc R U P B 3
H83B H 0.7800 -0.1477 0.4362 0.147 Uiso 0.5 1 calc R U P B 3
C84 C 0.7236(6) -0.0767(7) 0.3758(6) 0.073(2) Uani 0.5 1 d D U P B 3
H84A H 0.6613 -0.1306 0.3556 0.087 Uiso 0.5 1 calc R U P B 3
H84B H 0.7656 -0.0810 0.3295 0.087 Uiso 0.5 1 calc R U P B 3
O5 O 1.0349(16) 0.2885(13) 0.5389(14) 0.140(6) Uani 0.25 1 d D U P C 4
C91 C 1.0656(18) 0.2205(19) 0.5677(17) 0.136(7) Uani 0.25 1 d D U P C 4
H91A H 1.1011 0.1736 0.5275 0.163 Uiso 0.25 1 calc R U P C 4
H91B H 1.1098 0.2504 0.6223 0.163 Uiso 0.25 1 calc R U P C 4
C92 C 0.957(2) 0.182(2) 0.571(2) 0.158(9) Uani 0.25 1 d D U P C 4
H92A H 0.9359 0.2181 0.6261 0.189 Uiso 0.25 1 calc R U P C 4
H92B H 0.9500 0.1146 0.5638 0.189 Uiso 0.25 1 calc R U P C 4
C93 C 0.8830(19) 0.188(2) 0.505(2) 0.141(10) Uani 0.25 1 d D U P C 4
H93A H 0.8465 0.1246 0.4639 0.169 Uiso 0.25 1 calc R U P C 4
H93B H 0.8291 0.2276 0.5276 0.169 Uiso 0.25 1 calc R U P C 4
C94 C 0.963(2) 0.235(2) 0.4713(15) 0.142(9) Uani 0.25 1 d D U P C 4
H94A H 0.9952 0.1878 0.4285 0.171 Uiso 0.25 1 calc R U P C 4
H94B H 0.9321 0.2748 0.4475 0.171 Uiso 0.25 1 calc R U P C 4
C102 C 0.7487(15) 0.0793(12) 0.5120(16) 0.105(9) Uani 0.25 1 d D U P D 5
H10A H 0.7043 0.1197 0.4988 0.126 Uiso 0.25 1 calc R U P D 5
H10B H 0.7467 0.0929 0.5712 0.126 Uiso 0.25 1 calc R U P D 5
C101 C 0.692(2) -0.0231(13) 0.4644(13) 0.076(6) Uani 0.25 1 d D U P D 5
H10C H 0.6192 -0.0319 0.4790 0.115 Uiso 0.25 1 calc R U P D 5
H10D H 0.6891 -0.0385 0.4052 0.115 Uiso 0.25 1 calc R U P D 5
H10E H 0.7318 -0.0654 0.4781 0.115 Uiso 0.25 1 calc R U P D 5
C104 C 0.9008(16) 0.2192(12) 0.539(2) 0.110(10) Uani 0.25 1 d D U P D 5
H10F H 0.8502 0.2506 0.5190 0.132 Uiso 0.25 1 calc R U P D 5
H10G H 0.9057 0.2442 0.5995 0.132 Uiso 0.25 1 calc R U P D 5
C103 C 0.8595(13) 0.1134(11) 0.5027(13) 0.075(5) Uani 0.25 1 d D U P D 5
H10H H 0.8664 0.0888 0.4431 0.090 Uiso 0.25 1 calc R U P D 5
H10I H 0.9071 0.0846 0.5280 0.090 Uiso 0.25 1 calc R U P D 5
C105 C 1.0063(15) 0.2415(14) 0.5147(18) 0.093(8) Uani 0.25 1 d D U P D 5
H10J H 1.0321 0.3107 0.5386 0.139 Uiso 0.25 1 calc R U P D 5
H10K H 1.0565 0.2112 0.5348 0.139 Uiso 0.25 1 calc R U P D 5
H10L H 1.0011 0.2175 0.4545 0.139 Uiso 0.25 1 calc R U P D 5
H1 H 0.377(3) 0.264(3) 0.215(2) 0.057(10) Uiso 1 1 d . . . . .
H2 H 0.438(2) 0.406(2) 0.2515(19) 0.035(8) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ni1 N1 178.19(11) . . ?
N4 Ni1 N3 96.62(10) . . ?
N1 Ni1 N3 84.57(10) . . ?
N4 Ni1 Na1 117.82(8) . . ?
N1 Ni1 Na1 60.38(8) . . ?
N3 Ni1 Na1 115.13(8) . . ?
N4 Ni1 H1 91.5(15) . . ?
N1 Ni1 H1 87.2(15) . . ?
N3 Ni1 H1 170.0(14) . . ?
Na1 Ni1 H1 55.5(14) . . ?
N6 Ni2 N2 175.91(11) . . ?
N6 Ni2 N5 96.25(11) . . ?
N2 Ni2 N5 84.06(10) . . ?
N6 Ni2 Na1 123.42(9) . . ?
N2 Ni2 Na1 59.51(8) . . ?
N5 Ni2 Na1 118.86(8) . . ?
N6 Ni2 H2 91.6(11) . . ?
N2 Ni2 H2 88.6(11) . . ?
N5 Ni2 H2 168.9(11) . . ?
Na1 Ni2 H2 50.0(11) . . ?
O1 Na1 O2 82.94(9) . . ?
O1 Na1 N1 87.48(9) . . ?
O2 Na1 N1 123.53(10) . . ?
O1 Na1 N2 105.24(10) . . ?
O2 Na1 N2 100.38(9) . . ?
N1 Na1 N2 30.74(8) . . ?
O1 Na1 C18 113.01(11) . . ?
O2 Na1 C18 88.99(9) . . ?
N1 Na1 C18 144.35(9) . . ?
N2 Na1 C18 141.47(10) . . ?
O1 Na1 Ni1 88.59(7) . . ?
O2 Na1 Ni1 160.81(8) . . ?
N1 Na1 Ni1 38.49(6) . . ?
N2 Na1 Ni1 65.25(6) . . ?
C18 Na1 Ni1 110.18(8) . . ?
O1 Na1 C17 125.61(11) . . ?
O2 Na1 C17 113.48(9) . . ?
N1 Na1 C17 117.02(9) . . ?
N2 Na1 C17 120.42(9) . . ?
C18 Na1 C17 27.35(9) . . ?
Ni1 Na1 C17 85.43(7) . . ?
O1 Na1 Ni2 140.63(9) . . ?
O2 Na1 Ni2 89.94(7) . . ?
N1 Na1 Ni2 64.57(6) . . ?
N2 Na1 Ni2 38.15(5) . . ?
C18 Na1 Ni2 105.49(8) . . ?
Ni1 Na1 Ni2 85.72(3) . . ?
C17 Na1 Ni2 92.73(7) . . ?
O1 Na1 H1 115.4(8) . . ?
O2 Na1 H1 159.8(8) . . ?
N1 Na1 H1 53.4(8) . . ?
N2 Na1 H1 67.9(9) . . ?
C18 Na1 H1 91.0(8) . . ?
Ni1 Na1 H1 28.1(8) . . ?
C17 Na1 H1 63.8(8) . . ?
Ni2 Na1 H1 70.6(8) . . ?
O1 Na1 H2 158.2(7) . . ?
O2 Na1 H2 109.8(7) . . ?
N1 Na1 H2 70.8(7) . . ?
N2 Na1 H2 56.1(7) . . ?
C18 Na1 H2 85.5(7) . . ?
Ni1 Na1 H2 73.7(7) . . ?
C17 Na1 H2 66.6(7) . . ?
Ni2 Na1 H2 28.3(7) . . ?
H1 Na1 H2 50.1(11) . . ?
C2 N1 N2 107.3(2) . . ?
C2 N1 Ni1 116.4(2) . . ?
N2 N1 Ni1 136.28(18) . . ?
C2 N1 Na1 126.70(19) . . ?
N2 N1 Na1 75.06(14) . . ?
Ni1 N1 Na1 81.13(9) . . ?
C3 N2 N1 107.8(2) . . ?
C3 N2 Ni2 116.9(2) . . ?
N1 N2 Ni2 135.11(19) . . ?
C3 N2 Na1 126.76(19) . . ?
N1 N2 Na1 74.20(15) . . ?
Ni2 N2 Na1 82.34(9) . . ?
C5 N3 C4 119.9(2) . . ?
C5 N3 Ni1 125.5(2) . . ?
C4 N3 Ni1 114.60(19) . . ?
C7 N4 C10 118.0(2) . . ?
C7 N4 Ni1 123.9(2) . . ?
C10 N4 Ni1 117.64(19) . . ?
C29 N5 C28 118.3(2) . . ?
C29 N5 Ni2 126.1(2) . . ?
C28 N5 Ni2 115.47(18) . . ?
C31 N6 C34 118.0(2) . . ?
C31 N6 Ni2 124.1(2) . . ?
C34 N6 Ni2 117.66(19) . . ?
C61 O1 C64 109.3(3) . . ?
C61 O1 Na1 124.8(2) . . ?
C64 O1 Na1 123.8(2) . . ?
C65 O2 C68 109.9(3) . . ?
C65 O2 Na1 121.5(2) . . ?
C68 O2 Na1 125.1(2) . . ?
C2 C1 C3 105.1(3) . . ?
C2 C1 H1A 127.5 . . ?
C3 C1 H1A 127.5 . . ?
N1 C2 C1 110.1(3) . . ?
N1 C2 C4 116.3(3) . . ?
C1 C2 C4 133.6(3) . . ?
N2 C3 C1 109.8(3) . . ?
N2 C3 C28 116.0(2) . . ?
C1 C3 C28 134.1(3) . . ?
N3 C4 C2 107.6(2) . . ?
N3 C4 H4A 110.2 . . ?
C2 C4 H4A 110.2 . . ?
N3 C4 H4B 110.2 . . ?
C2 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
N3 C5 C6 121.6(3) . . ?
N3 C5 C8 120.9(3) . . ?
C6 C5 C8 117.5(3) . . ?
C7 C6 C5 127.4(3) . . ?
C7 C6 H6 116.3 . . ?
C5 C6 H6 116.3 . . ?
N4 C7 C6 124.0(3) . . ?
N4 C7 C9 119.5(3) . . ?
C6 C7 C9 116.5(3) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 119.9(3) . . ?
C11 C10 N4 120.8(2) . . ?
C15 C10 N4 119.2(3) . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 C16 122.4(2) . . ?
C12 C11 C16 118.2(3) . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C10 118.6(3) . . ?
C14 C15 C22 119.0(3) . . ?
C10 C15 C22 122.4(3) . . ?
C21 C16 C17 118.5(3) . . ?
C21 C16 C11 121.6(3) . . ?
C17 C16 C11 119.8(3) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 Na1 70.98(18) . . ?
C16 C17 Na1 94.30(18) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
Na1 C17 H17 104.6 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 Na1 90.4(2) . . ?
C17 C18 Na1 81.67(19) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
Na1 C18 H18 98.0 . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C16 C21 C20 121.2(3) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C27 C22 C23 118.7(3) . . ?
C27 C22 C15 122.0(3) . . ?
C23 C22 C15 119.3(3) . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.9(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 119.9(4) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
N5 C28 C3 107.5(2) . . ?
N5 C28 H28A 110.2 . . ?
C3 C28 H28A 110.2 . . ?
N5 C28 H28B 110.2 . . ?
C3 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
N5 C29 C30 121.5(3) . . ?
N5 C29 C32 120.5(3) . . ?
C30 C29 C32 117.9(3) . . ?
C31 C30 C29 127.6(3) . . ?
C31 C30 H30 116.2 . . ?
C29 C30 H30 116.2 . . ?
N6 C31 C30 124.0(3) . . ?
N6 C31 C33 119.6(3) . . ?
C30 C31 C33 116.4(3) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 119.2(3) . . ?
C39 C34 N6 119.7(3) . . ?
C35 C34 N6 121.0(3) . . ?
C36 C35 C34 119.4(3) . . ?
C36 C35 C40 117.5(3) . . ?
C34 C35 C40 123.0(3) . . ?
C37 C36 C35 121.3(3) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 119.4(3) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C37 C38 C39 121.6(3) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C34 119.0(3) . . ?
C38 C39 C46 117.8(3) . . ?
C34 C39 C46 123.2(3) . . ?
C41 C40 C45 117.9(3) . . ?
C41 C40 C35 122.8(3) . . ?
C45 C40 C35 119.2(3) . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 120.7(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 119.6(3) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 119.8(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C40 121.5(3) . . ?
C44 C45 H45 119.2 . . ?
C40 C45 H45 119.2 . . ?
C51 C46 C47 118.7(3) . . ?
C51 C46 C39 121.6(3) . . ?
C47 C46 C39 119.6(3) . . ?
C46 C47 C48 120.8(4) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C49 120.2(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 119.1(3) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C49 C50 C51 120.6(4) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C46 C51 C50 120.6(3) . . ?
C46 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
O1 C61 C62 107.6(4) . . ?
O1 C61 H61A 110.2 . . ?
C62 C61 H61A 110.2 . . ?
O1 C61 H61B 110.2 . . ?
C62 C61 H61B 110.2 . . ?
H61A C61 H61B 108.5 . . ?
C61 C62 C63 104.3(4) . . ?
C61 C62 H62A 110.9 . . ?
C63 C62 H62A 110.9 . . ?
C61 C62 H62B 110.9 . . ?
C63 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
C62 C63 C64 106.0(4) . . ?
C62 C63 H63A 110.5 . . ?
C64 C63 H63A 110.5 . . ?
C62 C63 H63B 110.5 . . ?
C64 C63 H63B 110.5 . . ?
H63A C63 H63B 108.7 . . ?
O1 C64 C63 107.5(4) . . ?
O1 C64 H64A 110.2 . . ?
C63 C64 H64A 110.2 . . ?
O1 C64 H64B 110.2 . . ?
C63 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
O2 C65 C66 106.9(4) . . ?
O2 C65 H65A 110.3 . . ?
C66 C65 H65A 110.3 . . ?
O2 C65 H65B 110.3 . . ?
C66 C65 H65B 110.3 . . ?
H65A C65 H65B 108.6 . . ?
C67 C66 C65 103.3(3) . . ?
C67 C66 H66A 111.1 . . ?
C65 C66 H66A 111.1 . . ?
C67 C66 H66B 111.1 . . ?
C65 C66 H66B 111.1 . . ?
H66A C66 H66B 109.1 . . ?
C66 C67 C68 104.3(4) . . ?
C66 C67 H67A 110.9 . . ?
C68 C67 H67A 110.9 . . ?
C66 C67 H67B 110.9 . . ?
C68 C67 H67B 110.9 . . ?
H67A C67 H67B 108.9 . . ?
O2 C68 C67 105.6(3) . . ?
O2 C68 H68A 110.6 . . ?
C67 C68 H68A 110.6 . . ?
O2 C68 H68B 110.6 . . ?
C67 C68 H68B 110.6 . . ?
H68A C68 H68B 108.7 . . ?
C71A O3A C74A 108.1(6) . . ?
O3A C71A C72A 105.5(7) . . ?
O3A C71A H71A 110.6 . . ?
C72A C71A H71A 110.6 . . ?
O3A C71A H71B 110.6 . . ?
C72A C71A H71B 110.6 . . ?
H71A C71A H71B 108.8 . . ?
C71A C72A C73A 106.3(7) . . ?
C71A C72A H72A 110.5 . . ?
C73A C72A H72A 110.5 . . ?
C71A C72A H72B 110.5 . . ?
C73A C72A H72B 110.5 . . ?
H72A C72A H72B 108.7 . . ?
C74A C73A C72A 103.6(7) . . ?
C74A C73A H73A 111.0 . . ?
C72A C73A H73A 111.0 . . ?
C74A C73A H73B 111.0 . . ?
C72A C73A H73B 111.0 . . ?
H73A C73A H73B 109.0 . . ?
O3A C74A C73A 110.4(7) . . ?
O3A C74A H74A 109.6 . . ?
C73A C74A H74A 109.6 . . ?
O3A C74A H74B 109.6 . . ?
C73A C74A H74B 109.6 . . ?
H74A C74A H74B 108.1 . . ?
C74B O3B C71B 107.3(14) . . ?
O3B C71B C72B 104.5(15) . . ?
O3B C71B H71C 110.9 . . ?
C72B C71B H71C 110.9 . . ?
O3B C71B H71D 110.9 . . ?
C72B C71B H71D 110.9 . . ?
H71C C71B H71D 108.9 . . ?
C71B C72B C73B 107.7(16) . . ?
C71B C72B H72C 110.2 . . ?
C73B C72B H72C 110.2 . . ?
C71B C72B H72D 110.2 . . ?
C73B C72B H72D 110.2 . . ?
H72C C72B H72D 108.5 . . ?
C74B C73B C72B 96.4(13) . . ?
C74B C73B H73C 112.5 . . ?
C72B C73B H73C 112.5 . . ?
C74B C73B H73D 112.5 . . ?
C72B C73B H73D 112.5 . . ?
H73C C73B H73D 110.0 . . ?
O3B C74B C73B 114.6(15) . . ?
O3B C74B H74C 108.6 . . ?
C73B C74B H74C 108.6 . . ?
O3B C74B H74D 108.6 . . ?
C73B C74B H74D 108.6 . . ?
H74C C74B H74D 107.6 . . ?
C81 O4 C84 104.4(10) . . ?
O4 C81 C82 104.0(11) . . ?
O4 C81 H81A 111.0 . . ?
C82 C81 H81A 111.0 . . ?
O4 C81 H81B 111.0 . . ?
C82 C81 H81B 111.0 . . ?
H81A C81 H81B 109.0 . . ?
C81 C82 C83 106.8(11) . . ?
C81 C82 H82A 110.4 . . ?
C83 C82 H82A 110.4 . . ?
C81 C82 H82B 110.4 . . ?
C83 C82 H82B 110.4 . . ?
H82A C82 H82B 108.6 . . ?
C84 C83 C82 99.3(9) . . ?
C84 C83 H83A 111.9 . . ?
C82 C83 H83A 111.9 . . ?
C84 C83 H83B 111.9 . . ?
C82 C83 H83B 111.9 . . ?
H83A C83 H83B 109.6 . . ?
C83 C84 O4 108.6(10) . . ?
C83 C84 H84A 110.0 . . ?
O4 C84 H84A 110.0 . . ?
C83 C84 H84B 110.0 . . ?
O4 C84 H84B 110.0 . . ?
H84A C84 H84B 108.3 . . ?
C94 O5 C91 104.0(17) . . ?
C92 C91 O5 92.8(15) . . ?
C92 C91 H91A 113.1 . . ?
O5 C91 H91A 113.1 . . ?
C92 C91 H91B 113.1 . . ?
O5 C91 H91B 113.1 . . ?
H91A C91 H91B 110.5 . . ?
C91 C92 C93 110.1(16) . . ?
C91 C92 H92A 109.7 . . ?
C93 C92 H92A 109.7 . . ?
C91 C92 H92B 109.7 . . ?
C93 C92 H92B 109.7 . . ?
H92A C92 H92B 108.2 . . ?
C94 C93 C92 97.8(15) . . ?
C94 C93 H93A 112.2 . . ?
C92 C93 H93A 112.2 . . ?
C94 C93 H93B 112.2 . . ?
C92 C93 H93B 112.2 . . ?
H93A C93 H93B 109.8 . . ?
O5 C94 C93 101.9(17) . . ?
O5 C94 H94A 111.4 . . ?
C93 C94 H94A 111.4 . . ?
O5 C94 H94B 111.4 . . ?
C93 C94 H94B 111.4 . . ?
H94A C94 H94B 109.3 . . ?
C103 C102 C101 121.7(16) . . ?
C103 C102 H10A 106.9 . . ?
C101 C102 H10A 106.9 . . ?
C103 C102 H10B 106.9 . . ?
C101 C102 H10B 106.9 . . ?
H10A C102 H10B 106.7 . . ?
C102 C101 H10C 109.5 . . ?
C102 C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
C102 C101 H10E 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C105 C104 C103 110.5(16) . . ?
C105 C104 H10F 109.6 . . ?
C103 C104 H10F 109.6 . . ?
C105 C104 H10G 109.6 . . ?
C103 C104 H10G 109.6 . . ?
H10F C104 H10G 108.1 . . ?
C102 C103 C104 117.5(15) . . ?
C102 C103 H10H 107.9 . . ?
C104 C103 H10H 107.9 . . ?
C102 C103 H10I 107.9 . . ?
C104 C103 H10I 107.9 . . ?
H10H C103 H10I 107.2 . . ?
C104 C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C104 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N4 1.859(3) . ?
Ni1 N1 1.863(3) . ?
Ni1 N3 1.914(2) . ?
Ni1 Na1 2.9579(12) . ?
Ni1 H1 1.40(3) . ?
Ni2 N6 1.873(2) . ?
Ni2 N2 1.873(2) . ?
Ni2 N5 1.903(3) . ?
Ni2 Na1 3.0055(13) . ?
Ni2 H2 1.46(3) . ?
Na1 O1 2.346(3) . ?
Na1 O2 2.347(2) . ?
Na1 N1 2.603(3) . ?
Na1 N2 2.613(3) . ?
Na1 C18 2.868(3) . ?
Na1 C17 3.002(3) . ?
Na1 H1 2.45(3) . ?
Na1 H2 2.35(3) . ?
N1 C2 1.349(4) . ?
N1 N2 1.382(3) . ?
N2 C3 1.347(4) . ?
N3 C5 1.319(4) . ?
N3 C4 1.469(4) . ?
N4 C7 1.345(4) . ?
N4 C10 1.435(3) . ?
N5 C29 1.314(4) . ?
N5 C28 1.475(3) . ?
N6 C31 1.346(4) . ?
N6 C34 1.430(4) . ?
O1 C61 1.425(5) . ?
O1 C64 1.428(5) . ?
O2 C65 1.429(4) . ?
O2 C68 1.443(5) . ?
C1 C2 1.381(4) . ?
C1 C3 1.383(4) . ?
C1 H1A 0.9500 . ?
C2 C4 1.490(4) . ?
C3 C28 1.487(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.408(5) . ?
C5 C8 1.511(4) . ?
C6 C7 1.391(4) . ?
C6 H6 0.9500 . ?
C7 C9 1.517(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.398(4) . ?
C10 C15 1.416(4) . ?
C11 C12 1.401(4) . ?
C11 C16 1.489(4) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(4) . ?
C14 H14 0.9500 . ?
C15 C22 1.491(4) . ?
C16 C21 1.387(4) . ?
C16 C17 1.398(4) . ?
C17 C18 1.394(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.390(5) . ?
C22 C23 1.395(5) . ?
C23 C24 1.391(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.412(4) . ?
C29 C32 1.511(4) . ?
C30 C31 1.378(4) . ?
C30 H30 0.9500 . ?
C31 C33 1.522(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.414(4) . ?
C34 C35 1.414(4) . ?
C35 C36 1.398(4) . ?
C35 C40 1.495(4) . ?
C36 C37 1.374(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(4) . ?
C38 H38 0.9500 . ?
C39 C46 1.492(4) . ?
C40 C41 1.391(4) . ?
C40 C45 1.393(4) . ?
C41 C42 1.374(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.368(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.386(5) . ?
C46 C47 1.389(4) . ?
C47 C48 1.390(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.394(5) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C61 C62 1.487(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.490(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.494(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.503(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.494(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.523(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
O3A C71A 1.408(9) . ?
O3A C74A 1.409(9) . ?
C71A C72A 1.485(9) . ?
C71A H71A 0.9900 . ?
C71A H71B 0.9900 . ?
C72A C73A 1.528(10) . ?
C72A H72A 0.9900 . ?
C72A H72B 0.9900 . ?
C73A C74A 1.424(9) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
O3B C74B 1.360(15) . ?
O3B C71B 1.413(17) . ?
C71B C72B 1.462(18) . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C72B C73B 1.507(17) . ?
C72B H72C 0.9900 . ?
C72B H72D 0.9900 . ?
C73B C74B 1.437(17) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
O4 C81 1.390(13) . ?
O4 C84 1.402(11) . ?
C81 C82 1.428(14) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.563(15) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.395(12) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O5 C94 1.359(17) . ?
O5 C91 1.432(17) . ?
C91 C92 1.432(17) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.513(18) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.431(17) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C102 C103 1.465(16) . ?
C102 C101 1.512(16) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C104 C105 1.458(18) . ?
C104 C103 1.501(16) . ?
C104 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
