#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/07/4340747.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_4340747
loop_
_publ_author_name
'Kramer, Wesley W.'
'Cameron, Lindsay A.'
'Zarkesh, Ryan A.'
'Ziller, Joseph W.'
'Heyduk, Alan F.'
_publ_section_title
;
 Donor-Acceptor Ligand-to-Ligand Charge-Transfer Coordination Complexes of
 Nickel(II).
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8825
_journal_page_last               8837
_journal_paper_doi               10.1021/ic5017214
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C47.5 H39.5 N2 Ni O2'
_chemical_formula_weight         729.02
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                105.1048(7)
_cell_angle_beta                 103.0242(7)
_cell_angle_gamma                107.2972(7)
_cell_formula_units_Z            4
_cell_length_a                   11.7093(6)
_cell_length_b                   19.2228(10)
_cell_length_c                   20.4554(11)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.39
_cell_volume                     4008.5(4)
_computing_cell_refinement       'Bruker SAINT 8.32b, 2013'
_computing_data_collection       'Bruker APEX2 2013.6-2, 2013'
_computing_data_reduction        'Bruker SAINT 8.32b, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49543
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         1.842
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.9622
_exptl_absorpt_correction_T_min  0.8850
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS 2012/1'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.146
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         19320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0402
_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)+(0.0487P)²+1.3325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15106
_reflns_number_total             19320
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5017214_si_002.cif
_cod_data_source_block           afh393_3c
_cod_depositor_comments
;Adding full bibliography for 4340739--4340747.cif.

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C47.50 H39.50 N2 Ni O2'
_cod_database_code               4340747
#BEGIN Tags that were not found in dictionaries:
_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   0.870
_shelx_estimated_absorpt_t_max   0.927
_shelxl_version_number           2014-2
#END Tags that were not found in dictionaries
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 0.44138(2) 0.33326(2) 0.16078(2) 0.01706(6) Uani 1 1 d . . . . .
O1 O 0.31065(10) 0.29551(6) 0.19324(6) 0.0194(2) Uani 1 1 d . . . . .
O2 O 0.54419(10) 0.37743(6) 0.25505(6) 0.0180(2) Uani 1 1 d . . . . .
N1 N 0.34040(12) 0.29269(8) 0.06622(7) 0.0181(3) Uani 1 1 d . . . . .
N2 N 0.56839(13) 0.36642(8) 0.12368(7) 0.0193(3) Uani 1 1 d . . . . .
C1 C 0.35010(15) 0.31849(9) 0.26432(8) 0.0176(3) Uani 1 1 d . . . . .
C2 C 0.47791(15) 0.36304(9) 0.29824(8) 0.0167(3) Uani 1 1 d . . . . .
C3 C 0.53260(15) 0.39246(9) 0.37475(9) 0.0190(3) Uani 1 1 d . . . . .
C4 C 0.66269(16) 0.43950(10) 0.40884(9) 0.0224(3) Uani 1 1 d . . . . .
H4A H 0.7157 0.4501 0.3808 0.027 Uiso 1 1 calc R U . . .
C5 C 0.71277(18) 0.46991(11) 0.48238(10) 0.0306(4) Uani 1 1 d . . . . .
H5A H 0.8002 0.5017 0.5052 0.037 Uiso 1 1 calc R U . . .
C6 C 0.63456(19) 0.45387(12) 0.52362(10) 0.0348(5) Uani 1 1 d . . . . .
H6A H 0.6692 0.4752 0.5745 0.042 Uiso 1 1 calc R U . . .
C7 C 0.50815(18) 0.40759(12) 0.49121(10) 0.0307(4) Uani 1 1 d . . . . .
H7A H 0.4569 0.3973 0.5202 0.037 Uiso 1 1 calc R U . . .
C8 C 0.45270(16) 0.37507(10) 0.41612(9) 0.0223(3) Uani 1 1 d . . . . .
C9 C 0.31821(16) 0.32558(10) 0.37995(9) 0.0226(4) Uani 1 1 d . . . . .
C10 C 0.23500(18) 0.30185(12) 0.41712(10) 0.0317(4) Uani 1 1 d . . . . .
H10A H 0.2664 0.3188 0.4680 0.038 Uiso 1 1 calc R U . . .
C11 C 0.10935(18) 0.25472(13) 0.38164(11) 0.0357(5) Uani 1 1 d . . . . .
H11A H 0.0559 0.2394 0.4082 0.043 Uiso 1 1 calc R U . . .
C12 C 0.05961(18) 0.22915(12) 0.30696(10) 0.0317(4) Uani 1 1 d . . . . .
H12A H -0.0274 0.1970 0.2829 0.038 Uiso 1 1 calc R U . . .
C13 C 0.13751(16) 0.25084(10) 0.26835(10) 0.0243(4) Uani 1 1 d . . . . .
H13A H 0.1040 0.2339 0.2176 0.029 Uiso 1 1 calc R U . . .
C14 C 0.26670(16) 0.29805(10) 0.30389(9) 0.0202(3) Uani 1 1 d . . . . .
C15 C 0.39774(15) 0.30423(9) 0.01848(9) 0.0188(3) Uani 1 1 d . . . . .
C16 C 0.34236(16) 0.27431(10) -0.05946(9) 0.0210(3) Uani 1 1 d . . . . .
C17 C 0.21432(16) 0.22477(10) -0.09702(9) 0.0255(4) Uani 1 1 d . . . . .
H17A H 0.1581 0.2137 -0.0707 0.031 Uiso 1 1 calc R U . . .
C18 C 0.16877(17) 0.19207(11) -0.17070(9) 0.0288(4) Uani 1 1 d . . . . .
H18A H 0.0824 0.1585 -0.1946 0.035 Uiso 1 1 calc R U . . .
C19 C 0.24869(18) 0.20813(12) -0.20995(10) 0.0339(4) Uani 1 1 d . . . . .
H19A H 0.2182 0.1845 -0.2607 0.041 Uiso 1 1 calc R U . . .
C20 C 0.37277(18) 0.25860(12) -0.17490(10) 0.0343(5) Uani 1 1 d . . . . .
H20A H 0.4265 0.2700 -0.2024 0.041 Uiso 1 1 calc R U . . .
C21 C 0.42275(17) 0.29384(10) -0.09998(9) 0.0245(4) Uani 1 1 d . . . . .
C22 C 0.55592(17) 0.34762(10) -0.06448(9) 0.0243(4) Uani 1 1 d . . . . .
C23 C 0.62931(18) 0.37467(11) -0.10509(10) 0.0315(4) Uani 1 1 d . . . . .
H23A H 0.5909 0.3596 -0.1554 0.038 Uiso 1 1 calc R U . . .
C24 C 0.75583(19) 0.42260(11) -0.07359(10) 0.0327(4) Uani 1 1 d . . . . .
H24A H 0.8036 0.4399 -0.1021 0.039 Uiso 1 1 calc R U . . .
C25 C 0.81298(18) 0.44535(11) -0.00036(10) 0.0316(4) Uani 1 1 d . . . . .
H25A H 0.9005 0.4771 0.0213 0.038 Uiso 1 1 calc R U . . .
C26 C 0.74231(17) 0.42169(11) 0.04126(10) 0.0290(4) Uani 1 1 d . . . . .
H26A H 0.7818 0.4386 0.0916 0.035 Uiso 1 1 calc R U . . .
C27 C 0.61298(16) 0.37312(9) 0.01061(9) 0.0217(3) Uani 1 1 d . . . . .
C28 C 0.53357(15) 0.34973(9) 0.05317(9) 0.0192(3) Uani 1 1 d . . . . .
C29 C 0.20877(15) 0.24737(9) 0.04998(8) 0.0179(3) Uani 1 1 d . . . . .
C30 C 0.12489(16) 0.28508(10) 0.05545(9) 0.0201(3) Uani 1 1 d . . . . .
C31 C 0.00015(16) 0.24033(11) 0.04536(9) 0.0244(4) Uani 1 1 d . . . . .
H31A H -0.0584 0.2652 0.0487 0.029 Uiso 1 1 calc R U . . .
C32 C -0.04125(16) 0.16068(11) 0.03059(10) 0.0276(4) Uani 1 1 d . . . . .
C33 C 0.04577(17) 0.12538(10) 0.02577(10) 0.0265(4) Uani 1 1 d . . . . .
H33A H 0.0184 0.0708 0.0152 0.032 Uiso 1 1 calc R U . . .
C34 C 0.17151(16) 0.16734(10) 0.03589(9) 0.0222(3) Uani 1 1 d . . . . .
C35 C 0.16820(18) 0.37179(10) 0.07202(10) 0.0285(4) Uani 1 1 d . . . . .
H35A H 0.2042 0.3851 0.0360 0.043 Uiso 1 1 calc R U . . .
H35B H 0.2327 0.3990 0.1196 0.043 Uiso 1 1 calc R U . . .
H35C H 0.0958 0.3876 0.0712 0.043 Uiso 1 1 calc R U . . .
C36 C -0.17628(18) 0.11241(13) 0.02025(13) 0.0432(5) Uani 1 1 d . . . . .
H36A H -0.2237 0.1464 0.0275 0.065 Uiso 1 1 calc R U . . .
H36B H -0.1771 0.0857 0.0550 0.065 Uiso 1 1 calc R U . . .
H36C H -0.2157 0.0739 -0.0285 0.065 Uiso 1 1 calc R U . . .
C37 C 0.26420(18) 0.12794(11) 0.02991(11) 0.0330(4) Uani 1 1 d . . . . .
H37A H 0.2246 0.0735 0.0254 0.049 Uiso 1 1 calc R U . . .
H37B H 0.3395 0.1547 0.0729 0.049 Uiso 1 1 calc R U . . .
H37C H 0.2889 0.1300 -0.0125 0.049 Uiso 1 1 calc R U . . .
C38 C 0.69565(16) 0.40431(10) 0.17327(9) 0.0233(4) Uani 1 1 d . . . . .
C39 C 0.76705(18) 0.35895(12) 0.18324(11) 0.0324(4) Uani 1 1 d . . . . .
C40 C 0.88232(19) 0.39383(16) 0.23984(12) 0.0449(6) Uani 1 1 d . . . . .
H40A H 0.9327 0.3642 0.2477 0.054 Uiso 1 1 calc R U . . .
C41 C 0.92395(19) 0.46995(16) 0.28424(11) 0.0478(6) Uani 1 1 d . . . . .
C42 C 0.8537(2) 0.51456(13) 0.27065(10) 0.0435(6) Uani 1 1 d . . . . .
H42A H 0.8856 0.5681 0.2995 0.052 Uiso 1 1 calc R U . . .
C43 C 0.73722(17) 0.48267(11) 0.21555(9) 0.0292(4) Uani 1 1 d . . . . .
C44 C 0.7203(2) 0.27549(13) 0.13558(13) 0.0448(5) Uani 1 1 d . . . . .
H44A H 0.6364 0.2472 0.1366 0.067 Uiso 1 1 calc R U . . .
H44B H 0.7793 0.2520 0.1526 0.067 Uiso 1 1 calc R U . . .
H44C H 0.7149 0.2727 0.0864 0.067 Uiso 1 1 calc R U . . .
C45 C 1.0437(2) 0.5049(2) 0.34973(13) 0.0846(12) Uani 1 1 d . . . . .
H45A H 1.0897 0.4698 0.3470 0.127 Uiso 1 1 calc R U . . .
H45B H 1.0204 0.5121 0.3934 0.127 Uiso 1 1 calc R U . . .
H45C H 1.0978 0.5554 0.3508 0.127 Uiso 1 1 calc R U . . .
C46 C 0.6592(2) 0.52953(11) 0.20150(11) 0.0381(5) Uani 1 1 d . . . . .
H46A H 0.6396 0.5257 0.1512 0.057 Uiso 1 1 calc R U . . .
H46B H 0.7066 0.5841 0.2326 0.057 Uiso 1 1 calc R U . . .
H46C H 0.5802 0.5095 0.2115 0.057 Uiso 1 1 calc R U . . .
Ni2 Ni 0.48784(2) 0.12643(2) -0.29734(2) 0.02505(6) Uani 1 1 d . . . . .
O3 O 0.35229(12) 0.14599(7) -0.34256(7) 0.0262(3) Uani 1 1 d . . . . .
O4 O 0.58711(12) 0.22566(7) -0.28380(7) 0.0301(3) Uani 1 1 d . . . . .
N3 N 0.39679(14) 0.02629(8) -0.30582(8) 0.0233(3) Uani 1 1 d . . . . .
N4 N 0.62338(14) 0.10635(8) -0.25369(9) 0.0262(3) Uani 1 1 d . . . . .
C47 C 0.39030(18) 0.21885(10) -0.34190(9) 0.0251(4) Uani 1 1 d . . . . .
C48 C 0.51770(19) 0.26203(10) -0.30970(10) 0.0274(4) Uani 1 1 d . . . . .
C49 C 0.5724(2) 0.34274(10) -0.30068(10) 0.0284(4) Uani 1 1 d . . . . .
C50 C 0.7025(2) 0.38601(11) -0.26482(10) 0.0319(4) Uani 1 1 d . . . . .
H50A H 0.7561 0.3610 -0.2485 0.038 Uiso 1 1 calc R U . . .
C51 C 0.7528(2) 0.46459(11) -0.25314(11) 0.0356(5) Uani 1 1 d . . . . .
H51A H 0.8405 0.4941 -0.2284 0.043 Uiso 1 1 calc R U . . .
C52 C 0.6722(2) 0.50041(11) -0.27842(11) 0.0402(5) Uani 1 1 d . . . . .
H52A H 0.7062 0.5545 -0.2705 0.048 Uiso 1 1 calc R U . . .
C53 C 0.5455(2) 0.45837(11) -0.31433(10) 0.0363(5) Uani 1 1 d . . . . .
H53A H 0.4935 0.4839 -0.3312 0.044 Uiso 1 1 calc R U . . .
C54 C 0.4906(2) 0.37814(10) -0.32672(10) 0.0306(4) Uani 1 1 d . . . . .
C55 C 0.3555(2) 0.33166(11) -0.36318(9) 0.0297(4) Uani 1 1 d . . . . .
C56 C 0.2685(2) 0.36373(12) -0.39051(10) 0.0384(5) Uani 1 1 d . . . . .
H56A H 0.2991 0.4169 -0.3863 0.046 Uiso 1 1 calc R U . . .
C57 C 0.1417(2) 0.31974(13) -0.42270(11) 0.0411(5) Uani 1 1 d . . . . .
H57A H 0.0861 0.3426 -0.4409 0.049 Uiso 1 1 calc R U . . .
C58 C 0.0931(2) 0.24161(13) -0.42911(10) 0.0388(5) Uani 1 1 d . . . . .
H58A H 0.0050 0.2116 -0.4514 0.047 Uiso 1 1 calc R U . . .
C59 C 0.1742(2) 0.20851(12) -0.40284(10) 0.0326(4) Uani 1 1 d . . . . .
H59A H 0.1413 0.1555 -0.4069 0.039 Uiso 1 1 calc R U . . .
C60 C 0.3046(2) 0.25232(11) -0.37010(9) 0.0293(4) Uani 1 1 d . . . . .
C62 C 0.41792(17) -0.09359(10) -0.28589(10) 0.0243(4) Uani 1 1 d . . . . .
C61 C 0.46449(17) -0.01262(10) -0.28238(10) 0.0233(4) Uani 1 1 d . . . . .
C63 C 0.29009(18) -0.14471(11) -0.31938(12) 0.0338(5) Uani 1 1 d . . . . .
H63A H 0.2296 -0.1263 -0.3404 0.041 Uiso 1 1 calc R U . . .
C64 C 0.25104(19) -0.22113(11) -0.32223(13) 0.0376(5) Uani 1 1 d . . . . .
H64A H 0.1646 -0.2547 -0.3456 0.045 Uiso 1 1 calc R U . . .
C65 C 0.33712(19) -0.24872(11) -0.29132(12) 0.0357(5) Uani 1 1 d . . . . .
H65A H 0.3100 -0.3009 -0.2924 0.043 Uiso 1 1 calc R U . . .
C66 C 0.46271(19) -0.20011(10) -0.25884(12) 0.0322(4) Uani 1 1 d . . . . .
H66A H 0.5213 -0.2195 -0.2375 0.039 Uiso 1 1 calc R U . . .
C67 C 0.50686(17) -0.12279(10) -0.25633(10) 0.0250(4) Uani 1 1 d . . . . .
C68 C 0.64372(17) -0.07412(10) -0.22432(10) 0.0239(4) Uani 1 1 d . . . . .
C69 C 0.73180(19) -0.10493(11) -0.19880(11) 0.0323(4) Uani 1 1 d . . . . .
H69A H 0.7022 -0.1580 -0.2028 0.039 Uiso 1 1 calc R U . . .
C70 C 0.85952(19) -0.06092(11) -0.16813(11) 0.0311(4) Uani 1 1 d . . . . .
H70A H 0.9168 -0.0838 -0.1521 0.037 Uiso 1 1 calc R U . . .
C71 C 0.90388(18) 0.01670(11) -0.16078(10) 0.0286(4) Uani 1 1 d . . . . .
H71A H 0.9915 0.0479 -0.1382 0.034 Uiso 1 1 calc R U . . .
C72 C 0.82075(18) 0.04880(11) -0.18622(11) 0.0322(4) Uani 1 1 d . . . . .
H72A H 0.8524 0.1022 -0.1811 0.039 Uiso 1 1 calc R U . . .
C73 C 0.68990(17) 0.00456(10) -0.21961(10) 0.0242(4) Uani 1 1 d . . . . .
C74 C 0.59918(17) 0.03535(10) -0.25034(10) 0.0249(4) Uani 1 1 d . . . . .
C75 C 0.26111(16) -0.00079(10) -0.32960(9) 0.0227(4) Uani 1 1 d . . . . .
C76 C 0.19978(17) 0.00384(10) -0.27835(10) 0.0271(4) Uani 1 1 d . . . . .
C77 C 0.0688(2) -0.02025(12) -0.30256(14) 0.0439(6) Uani 1 1 d . . . . .
H77A H 0.0257 -0.0183 -0.2684 0.053 Uiso 1 1 calc R U . . .
C78 C -0.0008(2) -0.04677(13) -0.37402(17) 0.0586(8) Uani 1 1 d . . . . .
C79 C 0.0642(3) -0.04841(13) -0.42283(14) 0.0562(8) Uani 1 1 d . . . . .
H79A H 0.0173 -0.0656 -0.4723 0.067 Uiso 1 1 calc R U . . .
C80 C 0.1942(2) -0.02616(11) -0.40269(11) 0.0399(5) Uani 1 1 d . . . . .
C81 C 0.2721(2) 0.03020(13) -0.20019(11) 0.0394(5) Uani 1 1 d . . . . .
H81A H 0.2171 0.0396 -0.1720 0.059 Uiso 1 1 calc R U . . .
H81B H 0.3455 0.0784 -0.1868 0.059 Uiso 1 1 calc R U . . .
H81C H 0.3010 -0.0101 -0.1906 0.059 Uiso 1 1 calc R U . . .
C82 C -0.1380(9) -0.0746(6) -0.4158(5) 0.060(2) Uani 0.5 1 d . . P A 1
H82A H -0.1870 -0.0727 -0.3829 0.090 Uiso 0.5 1 calc R U P A 1
H82B H -0.1666 -0.1282 -0.4487 0.090 Uiso 0.5 1 calc R U P A 1
H82C H -0.1504 -0.0410 -0.4433 0.090 Uiso 0.5 1 calc R U P A 1
C83 C 0.2845(8) -0.0334(6) -0.4539(5) 0.0454(19) Uani 0.5 1 d . . P B 1
H83A H 0.2312 -0.0572 -0.5044 0.068 Uiso 0.5 1 calc R U P B 1
H83B H 0.3309 -0.0658 -0.4423 0.068 Uiso 0.5 1 calc R U P B 1
H83C H 0.3449 0.0186 -0.4452 0.068 Uiso 0.5 1 calc R U P B 1
C82A C -0.1482(8) -0.0741(6) -0.3841(4) 0.056(2) Uani 0.5 1 d . . P A 2
H82D H -0.1598 -0.0666 -0.3371 0.083 Uiso 0.5 1 calc R U P A 2
H82E H -0.1908 -0.1294 -0.4141 0.083 Uiso 0.5 1 calc R U P A 2
H82F H -0.1845 -0.0433 -0.4072 0.083 Uiso 0.5 1 calc R U P A 2
C83A C 0.2390(7) -0.0296(5) -0.4597(5) 0.0402(17) Uani 0.5 1 d . . P B 2
H83D H 0.1679 -0.0476 -0.5040 0.060 Uiso 0.5 1 calc R U P B 2
H83E H 0.2828 -0.0660 -0.4633 0.060 Uiso 0.5 1 calc R U P B 2
H83F H 0.2981 0.0222 -0.4524 0.060 Uiso 0.5 1 calc R U P B 2
C84 C 0.74581(17) 0.16905(10) -0.22445(10) 0.0251(4) Uani 1 1 d . . . . .
C85 C 0.81876(18) 0.18042(10) -0.26903(11) 0.0302(4) Uani 1 1 d . . . . .
C86 C 0.93135(19) 0.24494(11) -0.24135(11) 0.0319(4) Uani 1 1 d . . . . .
H86A H 0.9819 0.2537 -0.2710 0.038 Uiso 1 1 calc R U . . .
C87 C 0.97261(18) 0.29720(10) -0.17158(11) 0.0295(4) Uani 1 1 d . . . . .
C88 C 0.89699(18) 0.28407(10) -0.12901(10) 0.0276(4) Uani 1 1 d . . . . .
H88A H 0.9244 0.3192 -0.0812 0.033 Uiso 1 1 calc R U . . .
C89 C 0.78222(18) 0.22076(10) -0.15474(10) 0.0253(4) Uani 1 1 d . . . . .
C90 C 0.7773(2) 0.12333(13) -0.34439(12) 0.0500(6) Uani 1 1 d . . . . .
H90A H 0.8379 0.1419 -0.3681 0.075 Uiso 1 1 calc R U . . .
H90B H 0.6931 0.1188 -0.3713 0.075 Uiso 1 1 calc R U . . .
H90C H 0.7739 0.0723 -0.3427 0.075 Uiso 1 1 calc R U . . .
C91 C 1.0958(2) 0.36670(12) -0.14345(12) 0.0414(5) Uani 1 1 d . . . . .
H91A H 1.1616 0.3503 -0.1568 0.062 Uiso 1 1 calc R U . . .
H91B H 1.1211 0.3892 -0.0911 0.062 Uiso 1 1 calc R U . . .
H91C H 1.0849 0.4058 -0.1642 0.062 Uiso 1 1 calc R U . . .
C92 C 0.7001(2) 0.20752(12) -0.10848(11) 0.0352(5) Uani 1 1 d . . . . .
H92A H 0.7367 0.2514 -0.0629 0.053 Uiso 1 1 calc R U . . .
H92B H 0.6953 0.1594 -0.0993 0.053 Uiso 1 1 calc R U . . .
H92C H 0.6148 0.2032 -0.1332 0.053 Uiso 1 1 calc R U . . .
C93 C -0.49654(18) 0.01316(14) -0.06292(13) 0.0433(5) Uani 1 1 d . . . . .
H93 H -0.4939 0.0223 -0.1061 0.052 Uiso 1 1 calc R U . . .
C94 C -0.50654(19) -0.05849(14) -0.05826(13) 0.0453(6) Uani 1 1 d . . . . .
H94 H -0.5113 -0.0989 -0.0984 0.054 Uiso 1 1 calc R U . . .
C95 C -0.50961(19) -0.07171(14) 0.00444(14) 0.0458(6) Uani 1 1 d . . . . .
H95 H -0.5160 -0.1211 0.0075 0.055 Uiso 1 1 calc R U . . .
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'
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_3
O1 Ni1 O2 87.10(5) .
O1 Ni1 N1 94.08(5) .
O2 Ni1 N1 177.87(6) .
O1 Ni1 N2 176.86(6) .
O2 Ni1 N2 95.57(5) .
N1 Ni1 N2 83.31(6) .
C1 O1 Ni1 110.93(10) .
C2 O2 Ni1 110.86(10) .
C15 N1 C29 125.81(14) .
C15 N1 Ni1 116.73(11) .
C29 N1 Ni1 117.34(10) .
C28 N2 C38 126.55(14) .
C28 N2 Ni1 116.52(11) .
C38 N2 Ni1 116.86(10) .
O1 C1 C2 115.71(14) .
O1 C1 C14 122.59(14) .
C2 C1 C14 121.70(15) .
O2 C2 C1 115.37(14) .
O2 C2 C3 123.14(14) .
C1 C2 C3 121.47(15) .
C4 C3 C8 120.39(15) .
C4 C3 C2 120.93(15) .
C8 C3 C2 118.66(15) .
C5 C4 C3 120.27(16) .
C4 C5 C6 119.78(18) .
C7 C6 C5 120.59(17) .
C6 C7 C8 121.66(17) .
C7 C8 C3 117.30(16) .
C7 C8 C9 122.96(16) .
C3 C8 C9 119.73(15) .
C10 C9 C14 116.92(16) .
C10 C9 C8 122.97(16) .
C14 C9 C8 120.09(15) .
C11 C10 C9 121.68(17) .
C10 C11 C12 120.76(17) .
C13 C12 C11 119.60(17) .
C12 C13 C14 120.24(16) .
C13 C14 C9 120.79(15) .
C13 C14 C1 120.91(15) .
C9 C14 C1 118.29(15) .
N1 C15 C16 128.00(15) .
N1 C15 C28 111.50(14) .
C16 C15 C28 120.42(14) .
C17 C16 C21 118.12(15) .
C17 C16 C15 123.69(15) .
C21 C16 C15 118.14(15) .
C18 C17 C16 121.75(16) .
C17 C18 C19 120.00(17) .
C20 C19 C18 119.50(17) .
C19 C20 C21 122.37(17) .
C20 C21 C16 118.12(16) .
C20 C21 C22 120.76(16) .
C16 C21 C22 121.10(15) .
C23 C22 C27 118.53(16) .
C23 C22 C21 120.32(16) .
C27 C22 C21 121.15(15) .
C24 C23 C22 121.56(17) .
C23 C24 C25 119.90(17) .
C26 C25 C24 119.84(17) .
C25 C26 C27 121.44(17) .
C26 C27 C22 118.64(15) .
C26 C27 C28 123.07(15) .
C22 C27 C28 118.26(15) .
N2 C28 C15 111.89(14) .
N2 C28 C27 127.84(15) .
C15 C28 C27 120.24(14) .
C30 C29 C34 121.92(15) .
C30 C29 N1 119.26(14) .
C34 C29 N1 118.53(14) .
C29 C30 C31 117.92(15) .
C29 C30 C35 120.84(15) .
C31 C30 C35 121.24(15) .
C32 C31 C30 122.11(16) .
C31 C32 C33 118.08(16) .
C31 C32 C36 122.00(17) .
C33 C32 C36 119.92(17) .
C32 C33 C34 122.16(16) .
C33 C34 C29 117.79(15) .
C33 C34 C37 121.39(16) .
C29 C34 C37 120.80(15) .
C43 C38 C39 122.49(17) .
C43 C38 N2 118.66(16) .
C39 C38 N2 118.39(16) .
C38 C39 C40 117.7(2) .
C38 C39 C44 120.83(18) .
C40 C39 C44 121.4(2) .
C41 C40 C39 121.4(2) .
C40 C41 C42 119.4(2) .
C40 C41 C45 120.7(3) .
C42 C41 C45 119.8(3) .
C41 C42 C43 121.7(2) .
C38 C43 C42 117.2(2) .
C38 C43 C46 120.58(17) .
C42 C43 C46 122.23(19) .
O4 Ni2 N4 92.73(6) .
O4 Ni2 O3 87.27(6) .
N4 Ni2 O3 179.04(6) .
O4 Ni2 N3 175.87(7) .
N4 Ni2 N3 83.39(6) .
O3 Ni2 N3 96.63(6) .
C47 O3 Ni2 110.33(12) .
C48 O4 Ni2 110.87(12) .
C61 N3 C75 125.19(14) .
C61 N3 Ni2 116.05(12) .
C75 N3 Ni2 118.44(11) .
C74 N4 C84 125.67(16) .
C74 N4 Ni2 116.90(12) .
C84 N4 Ni2 117.40(11) .
O3 C47 C48 115.59(16) .
O3 C47 C60 123.15(17) .
C48 C47 C60 121.21(16) .
O4 C48 C47 115.91(15) .
O4 C48 C49 121.59(18) .
C47 C48 C49 122.41(17) .
C50 C49 C54 121.07(17) .
C50 C49 C48 120.87(18) .
C54 C49 C48 118.02(18) .
C51 C50 C49 120.31(19) .
C50 C51 C52 119.1(2) .
C53 C52 C51 120.98(18) .
C52 C53 C54 121.53(19) .
C53 C54 C49 117.0(2) .
C53 C54 C55 123.24(18) .
C49 C54 C55 119.70(16) .
C60 C55 C56 116.9(2) .
C60 C55 C54 120.61(17) .
C56 C55 C54 122.43(17) .
C57 C56 C55 121.54(19) .
C56 C57 C58 120.81(19) .
C59 C58 C57 119.4(2) .
C58 C59 C60 120.75(19) .
C59 C60 C55 120.55(18) .
C59 C60 C47 121.45(17) .
C55 C60 C47 118.00(19) .
C63 C62 C67 118.33(15) .
C63 C62 C61 123.46(16) .
C67 C62 C61 118.17(16) .
N3 C61 C74 112.13(14) .
N3 C61 C62 127.65(16) .
C74 C61 C62 120.22(15) .
C64 C63 C62 121.29(18) .
C65 C64 C63 120.27(19) .
C66 C65 C64 119.52(17) .
C65 C66 C67 122.04(18) .
C66 C67 C62 118.48(17) .
C66 C67 C68 120.04(16) .
C62 C67 C68 121.47(15) .
C69 C68 C73 118.02(17) .
C69 C68 C67 121.00(15) .
C73 C68 C67 120.97(16) .
C70 C69 C68 122.34(17) .
C69 C70 C71 119.59(17) .
C72 C71 C70 119.83(18) .
C71 C72 C73 121.77(17) .
C72 C73 C68 118.35(16) .
C72 C73 C74 123.55(15) .
C68 C73 C74 118.10(16) .
N4 C74 C61 111.41(15) .
N4 C74 C73 127.59(16) .
C61 C74 C73 121.00(15) .
C76 C75 C80 121.52(18) .
C76 C75 N3 118.80(16) .
C80 C75 N3 119.54(17) .
C77 C76 C75 117.75(19) .
C77 C76 C81 121.05(19) .
C75 C76 C81 121.14(17) .
C78 C77 C76 122.6(2) .
C77 C78 C79 117.7(2) .
C77 C78 C82 135.2(4) .
C79 C78 C82 107.1(4) .
C77 C78 C82A 110.1(4) .
C79 C78 C82A 132.1(4) .
C80 C79 C78 122.8(2) .
C83A C80 C79 112.9(4) .
C83A C80 C75 129.5(4) .
C79 C80 C75 117.5(2) .
C79 C80 C83 129.0(3) .
C75 C80 C83 113.2(3) .
C89 C84 C85 121.99(16) .
C89 C84 N4 118.75(16) .
C85 C84 N4 118.96(16) .
C86 C85 C84 117.84(17) .
C86 C85 C90 121.20(17) .
C84 C85 C90 120.95(17) .
C85 C86 C87 122.08(17) .
C86 C87 C88 118.34(17) .
C86 C87 C91 120.45(18) .
C88 C87 C91 121.21(18) .
C87 C88 C89 121.70(17) .
C84 C89 C88 118.02(16) .
C84 C89 C92 120.64(17) .
C88 C89 C92 121.33(17) .
C94 C93 C95 119.7(2) 2_455
C95 C94 C93 120.2(2) .
C94 C95 C93 120.1(2) 2_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 1.8328(11) .
Ni1 O2 1.8388(11) .
Ni1 N1 1.8391(13) .
Ni1 N2 1.8415(13) .
O1 C1 1.3282(19) .
O2 C2 1.3297(18) .
N1 C15 1.332(2) .
N1 C29 1.437(2) .
N2 C28 1.329(2) .
N2 C38 1.438(2) .
C1 C2 1.384(2) .
C1 C14 1.434(2) .
C2 C3 1.432(2) .
C3 C4 1.413(2) .
C3 C8 1.422(2) .
C4 C5 1.374(2) .
C5 C6 1.400(3) .
C6 C7 1.374(3) .
C7 C8 1.407(2) .
C8 C9 1.466(2) .
C9 C10 1.409(2) .
C9 C14 1.422(2) .
C10 C11 1.377(3) .
C11 C12 1.397(3) .
C12 C13 1.378(2) .
C13 C14 1.409(2) .
C15 C16 1.459(2) .
C15 C28 1.462(2) .
C16 C17 1.413(2) .
C16 C21 1.420(2) .
C17 C18 1.377(2) .
C18 C19 1.383(3) .
C19 C20 1.377(3) .
C20 C21 1.403(2) .
C21 C22 1.472(2) .
C22 C23 1.407(2) .
C22 C27 1.413(2) .
C23 C24 1.381(3) .
C24 C25 1.384(3) .
C25 C26 1.383(2) .
C26 C27 1.409(2) .
C27 C28 1.465(2) .
C29 C30 1.390(2) .
C29 C34 1.398(2) .
C30 C31 1.393(2) .
C30 C35 1.509(2) .
C31 C32 1.386(3) .
C32 C33 1.389(3) .
C32 C36 1.510(2) .
C33 C34 1.389(2) .
C34 C37 1.506(2) .
C38 C43 1.396(2) .
C38 C39 1.397(3) .
C39 C40 1.402(3) .
C39 C44 1.499(3) .
C40 C41 1.374(4) .
C41 C42 1.389(4) .
C41 C45 1.528(3) .
C42 C43 1.399(3) .
C43 C46 1.495(3) .
Ni2 O4 1.8241(12) .
Ni2 N4 1.8358(15) .
Ni2 O3 1.8414(13) .
Ni2 N3 1.8424(14) .
O3 C47 1.333(2) .
O4 C48 1.329(2) .
N3 C61 1.336(2) .
N3 C75 1.435(2) .
N4 C74 1.332(2) .
N4 C84 1.441(2) .
C47 C48 1.373(3) .
C47 C60 1.439(3) .
C48 C49 1.434(2) .
C49 C50 1.406(3) .
C49 C54 1.418(3) .
C50 C51 1.380(3) .
C51 C52 1.408(3) .
C52 C53 1.372(3) .
C53 C54 1.410(3) .
C54 C55 1.462(3) .
C55 C60 1.418(3) .
C55 C56 1.424(3) .
C56 C57 1.370(3) .
C57 C58 1.397(3) .
C58 C59 1.379(3) .
C59 C60 1.404(3) .
C62 C63 1.410(3) .
C62 C67 1.416(2) .
C62 C61 1.464(2) .
C61 C74 1.457(2) .
C63 C64 1.383(3) .
C64 C65 1.379(3) .
C65 C66 1.377(3) .
C66 C67 1.404(2) .
C67 C68 1.479(3) .
C68 C69 1.403(3) .
C68 C73 1.415(2) .
C69 C70 1.376(3) .
C70 C71 1.380(3) .
C71 C72 1.377(3) .
C72 C73 1.410(3) .
C73 C74 1.463(2) .
C75 C76 1.397(2) .
C75 C80 1.397(3) .
C76 C77 1.388(3) .
C76 C81 1.498(3) .
C77 C78 1.374(4) .
C78 C79 1.384(4) .
C78 C82 1.493(10) .
C78 C82A 1.594(8) .
C79 C80 1.382(4) .
C80 C83A 1.377(9) .
C80 C83 1.657(8) .
C84 C89 1.392(3) .
C84 C85 1.397(2) .
C85 C86 1.386(3) .
C85 C90 1.510(3) .
C86 C87 1.390(3) .
C87 C88 1.391(3) .
C87 C91 1.509(3) .
C88 C89 1.392(3) .
C89 C92 1.509(2) .
C93 C94 1.377(3) .
C93 C95 1.383(3) 2_455
C94 C95 1.377(3) .
C95 C93 1.383(3) 2_455
