#------------------------------------------------------------------------------
#$Date: 2018-10-05 14:19:55 +0200 (vie 05 de oct de 2018) $
#$Revision: 211332 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/47/7104797.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_7104797
loop_
_publ_author_name
'Connor, Eric F.'
'Younkin, Todd R.'
'Henderson, Jason I.'
'Waltman, Andrew W.'
'Grubbs, Robert H.'
_publ_section_title
;
 Synthesis of neutral nickel catalysts for ethylene polymerization -- the
 influence of ligand size on catalyst stability
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   18
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2272
_journal_page_last               2273
_journal_paper_doi               10.1039/b306701g
_journal_year                    2003
_chemical_formula_sum            'C70 H66 N4 Ni O2'
_chemical_formula_weight         1053.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     'Patterson method'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.8390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8701(8)
_cell_length_b                   28.890(2)
_cell_length_c                   18.3122(14)
_cell_measurement_reflns_used    5769
_cell_measurement_temperature    93
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.35
_cell_volume                     5697.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT v 6.2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0967
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            104083
_diffrn_reflns_theta_full        28.58
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin chunk'
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.148
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.499
_refine_ls_hydrogen_treatment    Unrestrained
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     901
_refine_ls_number_reflns         13770
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      2.662
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0499
_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/s²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                8132
_reflns_number_total             13770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306701g.txt
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7104797
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.74724(5) 0.825232(17) 0.78152(3) 0.02041(15) Uani 1 1 d . . .
O1 O 0.6917(2) 0.88461(8) 0.75968(15) 0.0228(7) Uani 1 1 d . . .
O2 O 0.7619(2) 0.76744(8) 0.82352(14) 0.0204(7) Uani 1 1 d . . .
N1 N 0.6575(3) 0.79926(11) 0.69525(19) 0.0229(8) Uani 1 1 d . . .
N2 N 0.8919(3) 0.84877(10) 0.83905(18) 0.0204(8) Uani 1 1 d . . .
C1 C 0.6389(4) 0.90097(14) 0.6967(2) 0.0224(10) Uani 1 1 d . . .
C2 C 0.6038(4) 0.94854(14) 0.6908(2) 0.0243(10) Uani 1 1 d . . .
C3 C 0.5568(4) 0.96609(17) 0.6227(3) 0.0344(12) Uani 1 1 d . . .
C4 C 0.5387(5) 0.93923(18) 0.5590(3) 0.0450(14) Uani 1 1 d . . .
C5 C 0.5646(5) 0.89270(17) 0.5655(3) 0.0416(14) Uani 1 1 d . . .
C6 C 0.6120(4) 0.87331(14) 0.6333(2) 0.0277(11) Uani 1 1 d . . .
C7 C 0.6219(4) 0.82394(16) 0.6371(2) 0.0277(10) Uani 1 1 d . . .
C8 C 0.6443(4) 0.74955(13) 0.6831(2) 0.0239(10) Uani 1 1 d . A .
C9 C 0.5275(4) 0.72958(15) 0.6819(2) 0.0306(11) Uani 1 1 d . . .
C10 C 0.5168(5) 0.68236(16) 0.6662(3) 0.0361(12) Uani 1 1 d . A .
C11 C 0.6170(5) 0.65698(16) 0.6513(3) 0.0344(13) Uani 1 1 d . . .
C12 C 0.7311(5) 0.67774(16) 0.6529(2) 0.0323(12) Uani 1 1 d . A .
C13 C 0.7486(4) 0.72419(14) 0.6697(2) 0.0260(11) Uani 1 1 d . . .
C14 C 0.6089(4) 0.97865(14) 0.7572(2) 0.0257(11) Uani 1 1 d . . .
C15 C 0.6844(4) 1.01818(14) 0.7653(3) 0.0298(11) Uani 1 1 d . . .
C16 C 0.7617(4) 1.03179(16) 0.7118(3) 0.0381(13) Uani 1 1 d . . .
C17 C 0.8242(5) 1.07241(18) 0.7173(4) 0.0470(15) Uani 1 1 d . . .
C18 C 0.8191(5) 1.1018(2) 0.7783(4) 0.0567(19) Uani 1 1 d . . .
C19 C 0.7515(5) 1.09007(18) 0.8317(4) 0.0482(16) Uani 1 1 d . . .
C20 C 0.6777(4) 1.04870(15) 0.8266(3) 0.0374(13) Uani 1 1 d . . .
C21 C 0.5978(5) 1.03858(17) 0.8768(3) 0.0374(13) Uani 1 1 d . . .
C22 C 0.5178(4) 1.00097(15) 0.8678(2) 0.0313(12) Uani 1 1 d . . .
C23 C 0.4238(5) 0.99396(19) 0.9138(3) 0.0395(14) Uani 1 1 d . . .
C24 C 0.3395(5) 0.95985(19) 0.9009(3) 0.0425(14) Uani 1 1 d . . .
C25 C 0.3436(5) 0.92951(18) 0.8406(3) 0.0375(13) Uani 1 1 d . . .
C26 C 0.4327(4) 0.93419(15) 0.7961(3) 0.0300(11) Uani 1 1 d . . .
C27 C 0.5236(4) 0.97024(14) 0.8072(2) 0.0267(11) Uani 1 1 d . . .
C28 C 0.4171(4) 0.75711(18) 0.6942(3) 0.0559(19) Uani 0.693(8) 1 d PD A 1
H28 H 0.4310 0.7852 0.6664 0.084 Uiso 0.693(8) 1 calc PR A 1
C29 C 0.4190(5) 0.7771(2) 0.7702(3) 0.036(2) Uani 0.693(8) 1 d PD A 1
H29A H 0.3374 0.7877 0.7763 0.043 Uiso 0.693(8) 1 calc PR A 1
H29B H 0.4761 0.8026 0.7766 0.043 Uiso 0.693(8) 1 calc PR A 1
H29C H 0.4449 0.7537 0.8064 0.043 Uiso 0.693(8) 1 calc PR A 1
C30 C 0.2959(5) 0.7426(3) 0.6557(4) 0.064(3) Uani 0.693(8) 1 d PD A 1
H30A H 0.2352 0.7660 0.6611 0.077 Uiso 0.693(8) 1 calc PR A 1
H30B H 0.2715 0.7141 0.6764 0.077 Uiso 0.693(8) 1 calc PR A 1
H30C H 0.3018 0.7382 0.6043 0.077 Uiso 0.693(8) 1 calc PR A 1
C28B C 0.4171(4) 0.75711(18) 0.6942(3) 0.0559(19) Uani 0.31 1 d PD A 2
H28B H 0.4519 0.7879 0.7062 0.084 Uiso 0.307(8) 1 calc PR A 2
C29B C 0.3715(13) 0.7424(7) 0.7650(6) 0.068(7) Uiso 0.307(8) 1 d PD A 2
H29D H 0.3002 0.7605 0.7723 0.081 Uiso 0.307(8) 1 calc PR A 2
H29E H 0.4361 0.7472 0.8055 0.081 Uiso 0.307(8) 1 calc PR A 2
H29F H 0.3494 0.7102 0.7620 0.081 Uiso 0.307(8) 1 calc PR A 2
C30B C 0.3205(10) 0.7663(6) 0.6314(5) 0.033(5) Uiso 0.307(8) 1 d PD A 2
H30D H 0.3590 0.7744 0.5890 0.050 Uiso 0.307(8) 1 calc PR A 2
H30E H 0.2689 0.7913 0.6433 0.050 Uiso 0.307(8) 1 calc PR A 2
H30F H 0.2707 0.7390 0.6208 0.050 Uiso 0.307(8) 1 calc PR A 2
C31 C 0.8767(4) 0.74694(15) 0.6693(2) 0.0287(11) Uani 1 1 d D A .
C32 C 0.9806(5) 0.71613(19) 0.7045(3) 0.0368(13) Uani 1 1 d D . .
C33 C 0.8899(6) 0.7643(2) 0.5950(3) 0.0439(14) Uani 1 1 d D . .
C34 C 0.8554(4) 0.74962(13) 0.8668(2) 0.0175(9) Uani 1 1 d . . .
C35 C 0.8479(4) 0.70281(13) 0.8922(2) 0.0196(10) Uani 1 1 d . . .
C36 C 0.9499(4) 0.68331(14) 0.9338(2) 0.0217(10) Uani 1 1 d . . .
C37 C 1.0602(4) 0.70733(15) 0.9527(3) 0.0265(11) Uani 1 1 d . . .
C38 C 1.0683(4) 0.75250(15) 0.9319(2) 0.0256(11) Uani 1 1 d . . .
C39 C 0.9663(4) 0.77422(13) 0.8896(2) 0.0190(10) Uani 1 1 d . . .
C40 C 0.9768(4) 0.82249(14) 0.8739(2) 0.0204(9) Uani 1 1 d . . .
C41 C 0.9256(3) 0.89759(13) 0.8371(2) 0.0201(10) Uani 1 1 d . . .
C42 C 0.9671(4) 0.91532(14) 0.7740(2) 0.0222(10) Uani 1 1 d . . .
C43 C 1.0048(4) 0.96153(15) 0.7765(3) 0.0274(11) Uani 1 1 d . . .
C44 C 0.9988(4) 0.98849(16) 0.8380(3) 0.0281(11) Uani 1 1 d . . .
C45 C 0.9545(4) 0.97019(14) 0.8987(3) 0.0243(11) Uani 1 1 d . . .
C46 C 0.9168(4) 0.92387(13) 0.9002(2) 0.0210(10) Uani 1 1 d . . .
C47 C 0.7316(3) 0.67509(14) 0.8736(2) 0.0195(9) Uani 1 1 d . . .
C48 C 0.6219(4) 0.68891(13) 0.8996(2) 0.0215(10) Uani 1 1 d . . .
C49 C 0.6157(4) 0.72844(14) 0.9457(2) 0.0224(10) Uani 1 1 d . . .
C50 C 0.5098(4) 0.73982(16) 0.9730(3) 0.0289(11) Uani 1 1 d . . .
C51 C 0.4004(5) 0.71382(17) 0.9542(3) 0.0389(13) Uani 1 1 d . . .
C52 C 0.4004(4) 0.67612(18) 0.9109(3) 0.0377(12) Uani 1 1 d . . .
C53 C 0.5113(4) 0.66148(14) 0.8828(2) 0.0267(11) Uani 1 1 d . . .
C54 C 0.5152(4) 0.62099(15) 0.8428(3) 0.0308(12) Uani 1 1 d . . .
C55 C 0.6247(4) 0.60601(14) 0.8189(2) 0.0265(11) Uani 1 1 d . . .
C56 C 0.6300(5) 0.56390(15) 0.7793(3) 0.0341(13) Uani 1 1 d . . .
C57 C 0.7346(5) 0.54960(16) 0.7551(3) 0.0356(13) Uani 1 1 d . . .
C58 C 0.8431(5) 0.57604(16) 0.7691(3) 0.0328(12) Uani 1 1 d . . .
C59 C 0.8432(4) 0.61679(15) 0.8065(2) 0.0266(11) Uani 1 1 d . . .
C60 C 0.7351(4) 0.63354(13) 0.8341(2) 0.0216(10) Uani 1 1 d . . .
C61 C 0.9748(4) 0.88613(15) 0.7062(2) 0.0287(11) Uani 1 1 d . . .
C62 C 0.9396(6) 0.9123(2) 0.6340(3) 0.0422(14) Uani 1 1 d . . .
C63 C 1.1019(6) 0.8640(2) 0.7083(4) 0.0487(16) Uani 1 1 d . . .
C64 C 0.8724(4) 0.90449(15) 0.9687(2) 0.0245(11) Uani 1 1 d . . .
C65 C 0.7822(5) 0.93651(17) 1.0001(3) 0.0315(12) Uani 1 1 d . . .
C66 C 0.9822(5) 0.89395(19) 1.0282(3) 0.0325(12) Uani 1 1 d . . .
C101 C 0.5317(5) 0.8561(2) 0.9464(4) 0.0536(18) Uani 1 1 d . B 3
H10A H 0.594(5) 0.8492(18) 0.995(3) 0.10(2) Uiso 1 1 d . C 3
H10B H 0.534(4) 0.8885(18) 0.933(3) 0.071(18) Uiso 1 1 d . D 3
H10C H 0.545(5) 0.830(2) 0.905(3) 0.10(2) Uiso 1 1 d . E 3
C100 C 0.4044(5) 0.84906(16) 0.9625(3) 0.0461(15) Uani 1 1 d . B 3
N100 N 0.3053(4) 0.84369(14) 0.9742(3) 0.0596(14) Uani 1 1 d . B 3
N200 N 0.7895 1.0019 0.4474 0.112 Uiso 0.24 1 d PD F 4
C200 C 0.8384 1.0296 0.4862 0.169 Uiso 0.24 1 d PD F 4
C201 C 0.9062 1.0615 0.5379 0.131 Uiso 0.24 1 d PD F 4
H20A H 0.9859 1.0486 0.5560 0.158 Uiso 0.24 1 d P F 4
H20B H 0.8603 1.0667 0.5783 0.158 Uiso 0.24 1 d P F 4
H20C H 0.9173 1.0903 0.5135 0.158 Uiso 0.24 1 d P F 4
N300 N 0.8898 1.0441 0.5371 0.116 Uiso 0.76 1 d PD F 5
C300 C 0.8496 1.0130 0.5025 0.102 Uiso 0.76 1 d PD F 5
C301 C 0.8044 0.9740 0.4568 0.083 Uiso 0.76 1 d PD F 5
H30D' H 0.7176 0.9696 0.4593 0.100 Uiso 0.76 1 d P F 5
H30E' H 0.8493 0.9466 0.4741 0.100 Uiso 0.76 1 d P F 5
H30F' H 0.8164 0.9799 0.4066 0.100 Uiso 0.76 1 d P F 5
H3 H 0.535(3) 0.9987(13) 0.619(2) 0.035(13) Uiso 1 1 d . . .
H4 H 0.500(4) 0.9511(13) 0.513(2) 0.034(13) Uiso 1 1 d . . .
H5 H 0.549(3) 0.8725(13) 0.523(2) 0.031(12) Uiso 1 1 d . . .
H7 H 0.593(3) 0.8072(11) 0.591(2) 0.020(11) Uiso 1 1 d . . .
H10 H 0.434(4) 0.6677(13) 0.665(2) 0.034(12) Uiso 1 1 d . . .
H11 H 0.609(3) 0.6253(13) 0.642(2) 0.032(12) Uiso 1 1 d . . .
H12 H 0.798(3) 0.6610(13) 0.642(2) 0.028(12) Uiso 1 1 d . . .
H16 H 0.767(3) 1.0130(13) 0.671(2) 0.030(14) Uiso 1 1 d . . .
H17 H 0.869(4) 1.0801(13) 0.677(2) 0.030(14) Uiso 1 1 d . . .
H18 H 0.862(4) 1.1272(15) 0.780(2) 0.041(15) Uiso 1 1 d . . .
H19 H 0.743(4) 1.1084(14) 0.875(2) 0.036(14) Uiso 1 1 d . . .
H21 H 0.598(3) 1.0570(13) 0.919(2) 0.029(12) Uiso 1 1 d . . .
H23 H 0.427(4) 1.0159(14) 0.955(2) 0.045(14) Uiso 1 1 d . . .
H24 H 0.275(4) 0.9543(16) 0.933(3) 0.068(18) Uiso 1 1 d . . .
H25 H 0.287(4) 0.9041(14) 0.831(2) 0.044(14) Uiso 1 1 d . . .
H26 H 0.435(3) 0.9116(13) 0.754(2) 0.036(13) Uiso 1 1 d . . .
H31 H 0.870(3) 0.7723(10) 0.7029(17) 0.002(9) Uiso 1 1 d . . .
H32A H 0.972(4) 0.7007(16) 0.756(3) 0.071(17) Uiso 1 1 d . . .
H32B H 1.054(4) 0.7320(13) 0.705(2) 0.029(13) Uiso 1 1 d . . .
H32C H 0.995(4) 0.6924(13) 0.670(2) 0.033(13) Uiso 1 1 d . . .
H33A H 0.827(4) 0.7891(17) 0.568(3) 0.071(17) Uiso 1 1 d . . .
H33B H 0.891(3) 0.7375(13) 0.561(2) 0.030(13) Uiso 1 1 d . . .
H33C H 0.968(4) 0.7764(13) 0.593(2) 0.026(13) Uiso 1 1 d . . .
H36 H 0.943(3) 0.6530(12) 0.9491(19) 0.020(11) Uiso 1 1 d . . .
H37 H 1.122(3) 0.6934(11) 0.981(2) 0.019(11) Uiso 1 1 d . . .
H38 H 1.143(3) 0.7719(12) 0.9453(19) 0.027(12) Uiso 1 1 d . . .
H40 H 1.058(3) 0.8366(11) 0.8952(17) 0.010(9) Uiso 1 1 d . . .
H43 H 1.034(3) 0.9758(12) 0.7357(19) 0.017(11) Uiso 1 1 d . . .
H44 H 1.024(3) 1.0205(12) 0.8369(18) 0.017(10) Uiso 1 1 d . . .
H45 H 0.950(3) 0.9889(11) 0.9389(18) 0.008(10) Uiso 1 1 d . . .
H49 H 0.691(3) 0.7471(11) 0.9577(18) 0.016(10) Uiso 1 1 d . . .
H50 H 0.512(3) 0.7659(12) 1.006(2) 0.022(11) Uiso 1 1 d . . .
H51 H 0.328(4) 0.7220(14) 0.976(2) 0.045(14) Uiso 1 1 d . . .
H52 H 0.326(4) 0.6551(13) 0.896(2) 0.038(13) Uiso 1 1 d . . .
H54 H 0.434(4) 0.6032(13) 0.829(2) 0.035(12) Uiso 1 1 d . . .
H56 H 0.558(3) 0.5466(12) 0.773(2) 0.026(12) Uiso 1 1 d . . .
H57 H 0.739(3) 0.5224(12) 0.728(2) 0.023(11) Uiso 1 1 d . . .
H58 H 0.920(4) 0.5642(13) 0.754(2) 0.032(12) Uiso 1 1 d . . .
H59 H 0.920(3) 0.6353(12) 0.815(2) 0.028(12) Uiso 1 1 d . . .
H61 H 0.914(3) 0.8609(12) 0.706(2) 0.027(12) Uiso 1 1 d . . .
H62A H 0.857(4) 0.9292(15) 0.630(2) 0.058(16) Uiso 1 1 d . . .
H62B H 0.937(4) 0.8914(14) 0.592(2) 0.044(14) Uiso 1 1 d . . .
H62C H 1.004(4) 0.9370(14) 0.621(2) 0.039(13) Uiso 1 1 d . . .
H63A H 1.126(4) 0.8440(15) 0.752(3) 0.056(17) Uiso 1 1 d . . .
H63B H 1.165(4) 0.8887(16) 0.707(2) 0.057(17) Uiso 1 1 d . . .
H63C H 1.102(4) 0.8457(14) 0.664(2) 0.044(15) Uiso 1 1 d . . .
H64 H 0.834(3) 0.8781(13) 0.958(2) 0.029(12) Uiso 1 1 d . . .
H65A H 0.718(3) 0.9444(12) 0.962(2) 0.018(11) Uiso 1 1 d . . .
H65B H 0.827(3) 0.9669(13) 1.023(2) 0.031(12) Uiso 1 1 d . . .
H65C H 0.748(4) 0.9217(13) 1.043(2) 0.040(14) Uiso 1 1 d . . .
H66A H 1.037(4) 0.8684(14) 1.011(2) 0.046(14) Uiso 1 1 d . . .
H66B H 0.952(4) 0.8810(13) 1.073(2) 0.036(13) Uiso 1 1 d . . .
H66C H 1.034(4) 0.9199(14) 1.042(2) 0.043(14) 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'
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
O2 Ni O1 160.71(12) . . yes
O2 Ni N1 89.69(13) . . yes
O1 Ni N1 94.10(13) . . yes
O2 Ni N2 94.32(12) . . yes
O1 Ni N2 90.52(12) . . yes
N1 Ni N2 154.05(14) . . yes
C1 O1 Ni 128.3(3) . . ?
C34 O2 Ni 128.9(2) . . ?
C7 N1 C8 113.9(4) . . ?
C7 N1 Ni 121.9(3) . . ?
C8 N1 Ni 123.1(3) . . ?
C40 N2 C41 114.5(3) . . ?
C40 N2 Ni 123.0(3) . . ?
C41 N2 Ni 121.7(2) . . ?
O1 C1 C6 122.7(4) . . ?
O1 C1 C2 119.8(4) . . ?
C6 C1 C2 117.5(4) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 C14 119.4(4) . . ?
C1 C2 C14 121.4(4) . . ?
C2 C3 C4 123.1(5) . . ?
C2 C3 H3 118(2) . . ?
C4 C3 H3 119(2) . . ?
C5 C4 C3 117.9(5) . . ?
C5 C4 H4 119(2) . . ?
C3 C4 H4 122(2) . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 H5 121(2) . . ?
C6 C5 H5 118(2) . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 C7 117.4(4) . . ?
C1 C6 C7 121.3(4) . . ?
N1 C7 C6 127.0(4) . . ?
N1 C7 H7 117(2) . . ?
C6 C7 H7 116(2) . . ?
C9 C8 C13 122.6(4) . . ?
C9 C8 N1 118.8(4) . . ?
C13 C8 N1 118.5(4) . . ?
C8 C9 C10 117.3(4) . . ?
C8 C9 C28 122.1(4) . . ?
C10 C9 C28 120.6(4) . . ?
C11 C10 C9 121.2(5) . . ?
C11 C10 H10 121(2) . . ?
C9 C10 H10 118(2) . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11 120(2) . . ?
C12 C11 H11 120(2) . . ?
C11 C12 C13 121.6(5) . . ?
C11 C12 H12 120(2) . . ?
C13 C12 H12 118(2) . . ?
C12 C13 C8 117.1(4) . . ?
C12 C13 C31 120.6(4) . . ?
C8 C13 C31 122.1(4) . . ?
C15 C14 C27 119.9(4) . . ?
C15 C14 C2 121.2(4) . . ?
C27 C14 C2 118.4(4) . . ?
C14 C15 C16 122.8(4) . . ?
C14 C15 C20 119.4(5) . . ?
C16 C15 C20 117.6(4) . . ?
C17 C16 C15 121.6(6) . . ?
C17 C16 H16 119(3) . . ?
C15 C16 H16 120(3) . . ?
C16 C17 C18 120.4(6) . . ?
C16 C17 H17 116(3) . . ?
C18 C17 H17 123(3) . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 122(3) . . ?
C17 C18 H18 118(3) . . ?
C18 C19 C20 121.2(6) . . ?
C18 C19 H19 126(3) . . ?
C20 C19 H19 113(3) . . ?
C21 C20 C19 122.0(5) . . ?
C21 C20 C15 119.6(4) . . ?
C19 C20 C15 118.3(5) . . ?
C20 C21 C22 121.9(5) . . ?
C20 C21 H21 120(2) . . ?
C22 C21 H21 118(2) . . ?
C21 C22 C23 122.0(5) . . ?
C21 C22 C27 119.0(5) . . ?
C23 C22 C27 118.8(5) . . ?
C24 C23 C22 121.8(5) . . ?
C24 C23 H23 124(3) . . ?
C22 C23 H23 114(3) . . ?
C23 C24 C25 119.9(6) . . ?
C23 C24 H24 123(3) . . ?
C25 C24 H24 118(3) . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H25 117(3) . . ?
C24 C25 H25 122(3) . . ?
C25 C26 C27 121.6(5) . . ?
C25 C26 H26 119(2) . . ?
C27 C26 H26 119(2) . . ?
C14 C27 C22 120.0(4) . . ?
C14 C27 C26 122.4(4) . . ?
C22 C27 C26 117.4(4) . . ?
C30 C28 C9 117.7(4) . . ?
C30 C28 C29 117.0(4) . . ?
C9 C28 C29 115.9(4) . . ?
C30 C28 H28 100.3 . . ?
C9 C28 H28 100.3 . . ?
C29 C28 H28 100.3 . . ?
C30B C28B C9 118.87(69) . . ?
C30B C28B C29B 116.07(39) . . ?
C9 C28B C29B 110.29(74) . . ?
C30B C28B H28B 103.00 . . ?
C9 C28B H28B 103.00 . . ?
C29B C28B H28B 103.00 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C33 C31 C32 115.6(4) . . ?
C33 C31 C13 110.5(4) . . ?
C32 C31 C13 111.7(4) . . ?
C33 C31 H31 110.8(18) . . ?
C32 C31 H31 107.0(18) . . ?
C13 C31 H31 100.1(18) . . ?
C31 C32 H32A 118(3) . . ?
C31 C32 H32B 108(2) . . ?
H32A C32 H32B 112(4) . . ?
C31 C32 H32C 109(2) . . ?
H32A C32 H32C 109(3) . . ?
H32B C32 H32C 99(3) . . ?
C31 C33 H33A 122(3) . . ?
C31 C33 H33B 109(2) . . ?
H33A C33 H33B 107(3) . . ?
C31 C33 H33C 112(2) . . ?
H33A C33 H33C 105(4) . . ?
H33B C33 H33C 100(3) . . ?
O2 C34 C39 122.9(3) . . ?
O2 C34 C35 119.6(3) . . ?
C39 C34 C35 117.5(3) . . ?
C36 C35 C34 119.1(4) . . ?
C36 C35 C47 119.9(4) . . ?
C34 C35 C47 120.9(3) . . ?
C35 C36 C37 122.5(4) . . ?
C35 C36 H36 117(2) . . ?
C37 C36 H36 120(2) . . ?
C38 C37 C36 119.6(4) . . ?
C38 C37 H37 122(2) . . ?
C36 C37 H37 119(2) . . ?
C37 C38 C39 120.2(4) . . ?
C37 C38 H38 123(2) . . ?
C39 C38 H38 116(2) . . ?
C38 C39 C34 120.9(4) . . ?
C38 C39 C40 117.8(4) . . ?
C34 C39 C40 121.2(4) . . ?
N2 C40 C39 126.9(4) . . ?
N2 C40 H40 119.0(18) . . ?
C39 C40 H40 114.0(18) . . ?
C42 C41 C46 123.5(4) . . ?
C42 C41 N2 119.1(4) . . ?
C46 C41 N2 117.4(4) . . ?
C41 C42 C43 116.8(4) . . ?
C41 C42 C61 122.4(4) . . ?
C43 C42 C61 120.7(4) . . ?
C44 C43 C42 121.4(4) . . ?
C44 C43 H43 117(2) . . ?
C42 C43 H43 121(2) . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 121(2) . . ?
C43 C44 H44 119(2) . . ?
C44 C45 C46 121.3(4) . . ?
C44 C45 H45 119(2) . . ?
C46 C45 H45 120(2) . . ?
C41 C46 C45 116.7(4) . . ?
C41 C46 C64 123.4(4) . . ?
C45 C46 C64 119.9(4) . . ?
C48 C47 C60 120.2(4) . . ?
C48 C47 C35 120.1(4) . . ?
C60 C47 C35 119.5(3) . . ?
C47 C48 C49 122.7(4) . . ?
C47 C48 C53 119.7(4) . . ?
C49 C48 C53 117.5(4) . . ?
C50 C49 C48 121.5(4) . . ?
C50 C49 H49 121(2) . . ?
C48 C49 H49 118(2) . . ?
C49 C50 C51 120.8(5) . . ?
C49 C50 H50 118(2) . . ?
C51 C50 H50 121(2) . . ?
C52 C51 C50 120.4(5) . . ?
C52 C51 H51 120(3) . . ?
C50 C51 H51 119(3) . . ?
C51 C52 C53 121.1(5) . . ?
C51 C52 H52 125(2) . . ?
C53 C52 H52 113(2) . . ?
C54 C53 C52 121.7(4) . . ?
C54 C53 C48 119.6(4) . . ?
C52 C53 C48 118.6(4) . . ?
C53 C54 C55 121.2(4) . . ?
C53 C54 H54 118(2) . . ?
C55 C54 H54 121(2) . . ?
C54 C55 C56 121.5(4) . . ?
C54 C55 C60 119.7(4) . . ?
C56 C55 C60 118.8(4) . . ?
C57 C56 C55 121.8(4) . . ?
C57 C56 H56 123(2) . . ?
C55 C56 H56 116(2) . . ?
C56 C57 C58 120.3(5) . . ?
C56 C57 H57 123(2) . . ?
C58 C57 H57 117(2) . . ?
C59 C58 C57 120.4(5) . . ?
C59 C58 H58 120(2) . . ?
C57 C58 H58 119(2) . . ?
C58 C59 C60 121.9(4) . . ?
C58 C59 H59 120(2) . . ?
C60 C59 H59 118(2) . . ?
C47 C60 C59 123.7(4) . . ?
C47 C60 C55 119.5(4) . . ?
C59 C60 C55 116.8(4) . . ?
C42 C61 C63 111.5(4) . . ?
C42 C61 C62 113.6(4) . . ?
C63 C61 C62 110.5(5) . . ?
C42 C61 H61 107(2) . . ?
C63 C61 H61 107(2) . . ?
C62 C61 H61 106(2) . . ?
C61 C62 H62A 114(3) . . ?
C61 C62 H62B 111(3) . . ?
H62A C62 H62B 108(4) . . ?
C61 C62 H62C 116(2) . . ?
H62A C62 H62C 106(3) . . ?
H62B C62 H62C 101(3) . . ?
C61 C63 H63A 114(3) . . ?
C61 C63 H63B 109(3) . . ?
H63A C63 H63B 109(4) . . ?
C61 C63 H63C 108(3) . . ?
H63A C63 H63C 109(4) . . ?
H63B C63 H63C 107(4) . . ?
C46 C64 C65 112.6(4) . . ?
C46 C64 C66 111.0(4) . . ?
C65 C64 C66 109.5(4) . . ?
C46 C64 H64 110(3) . . ?
C65 C64 H64 107(3) . . ?
C66 C64 H64 107(3) . . ?
C64 C65 H65A 108(2) . . ?
C64 C65 H65B 112(2) . . ?
H65A C65 H65B 110(3) . . ?
C64 C65 H65C 111(2) . . ?
H65A C65 H65C 112(3) . . ?
H65B C65 H65C 104(3) . . ?
C64 C66 H66A 111(2) . . ?
C64 C66 H66B 110(2) . . ?
H66A C66 H66B 104(3) . . ?
C64 C66 H66C 114(3) . . ?
H66A C66 H66C 107(3) . . ?
H66B C66 H66C 109(3) . . ?
C100 C101 H10A 109(3) . . ?
C100 C101 H10B 104(3) . . ?
H10A C101 H10B 111(4) . . ?
C100 C101 H10C 106(3) . . ?
H10A C101 H10C 109(4) . . ?
H10B C101 H10C 117(4) . . ?
N100 C100 C101 179.2(7) . . ?
C200 N200 H30D 131.0 . . ?
C200 N200 H30F 135.0 . . ?
H30D N200 H30F 85.2 . . ?
N200 C200 C201 175.4 . . ?
C200 C201 H20A 109.5 . . ?
C200 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C200 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C300 N300 H20A 124.0 . . ?
C300 N300 H20B 137.0 . . ?
H20A N300 H20B 94.0 . . ?
C300 N300 H20C 129.4 . . ?
H20A N300 H20C 75.6 . . ?
H20B N300 H20C 75.1 . . ?
N300 C300 C301 177.0 . . ?
C300 C301 H30D 109.5 . . ?
C300 C301 H30E 109.5 . . ?
H30D C301 H30E 109.5 . . ?
C300 C301 H30F 109.5 . . ?
H30D C301 H30F 109.5 . . ?
H30E C301 H30F 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
Ni O2 1.836(3) . yes
Ni O1 1.844(2) . yes
Ni N1 1.895(3) . yes
Ni N2 1.896(3) . yes
O1 C1 1.305(4) . ?
O2 C34 1.306(4) . ?
N1 C7 1.295(5) . ?
N1 C8 1.457(5) . ?
N2 C40 1.294(5) . ?
N2 C41 1.459(4) . ?
C1 C6 1.407(5) . ?
C1 C2 1.427(5) . ?
C2 C3 1.379(6) . ?
C2 C14 1.490(5) . ?
C3 C4 1.392(6) . ?
C3 H3 0.97(4) . ?
C4 C5 1.375(6) . ?
C4 H4 0.95(4) . ?
C5 C6 1.394(6) . ?
C5 H5 0.97(4) . ?
C6 C7 1.431(6) . ?
C7 H7 0.99(3) . ?
C8 C9 1.392(5) . ?
C8 C13 1.399(5) . ?
C9 C10 1.396(6) . ?
C9 C28 1.483(6) . ?
C10 C11 1.371(6) . ?
C10 H10 0.99(4) . ?
C11 C12 1.374(6) . ?
C11 H11 0.93(4) . ?
C12 C13 1.384(6) . ?
C12 H12 0.92(4) . ?
C13 C31 1.541(6) . ?
C14 C15 1.403(5) . ?
C14 C27 1.410(6) . ?
C15 C16 1.430(7) . ?
C15 C20 1.436(6) . ?
C16 C17 1.353(6) . ?
C16 H16 0.93(4) . ?
C17 C18 1.411(8) . ?
C17 H17 0.96(4) . ?
C18 C19 1.344(8) . ?
C18 H18 0.87(4) . ?
C19 C20 1.436(7) . ?
C19 H19 0.97(4) . ?
C20 C21 1.380(7) . ?
C21 C22 1.387(6) . ?
C21 H21 0.94(4) . ?
C22 C23 1.424(6) . ?
C22 C27 1.430(6) . ?
C23 C24 1.344(7) . ?
C23 H23 0.98(4) . ?
C24 C25 1.415(7) . ?
C24 H24 0.98(5) . ?
C25 C26 1.354(6) . ?
C25 H25 0.96(4) . ?
C26 C27 1.430(6) . ?
C26 H26 1.02(4) . ?
C28 C30 1.468(5) . ?
C28 C29 1.505(5) . ?
C28 H28 0.9800 . ?
C28B C30B 1.4719(47) . ?
C28B C29B 1.5095(47) . ?
C28B H28B 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C31 C33 1.476(5) . ?
C31 C32 1.511(5) . ?
C31 H31 0.97(3) . ?
C32 H32A 1.06(5) . ?
C32 H32B 0.92(4) . ?
C32 H32C 0.95(4) . ?
C33 H33A 1.06(5) . ?
C33 H33B 1.00(4) . ?
C33 H33C 0.92(4) . ?
C34 C39 1.413(5) . ?
C34 C35 1.436(5) . ?
C35 C36 1.377(5) . ?
C35 C47 1.496(5) . ?
C36 C37 1.388(5) . ?
C36 H36 0.93(3) . ?
C37 C38 1.366(5) . ?
C37 H37 0.89(3) . ?
C38 C39 1.410(5) . ?
C38 H38 0.99(3) . ?
C39 C40 1.431(5) . ?
C40 H40 1.00(3) . ?
C41 C42 1.394(5) . ?
C41 C46 1.396(5) . ?
C42 C43 1.396(5) . ?
C42 C61 1.513(6) . ?
C43 C44 1.377(6) . ?
C43 H43 0.95(3) . ?
C44 C45 1.376(6) . ?
C44 H44 0.97(3) . ?
C45 C46 1.401(5) . ?
C45 H45 0.92(3) . ?
C46 C64 1.512(6) . ?
C47 C48 1.401(5) . ?
C47 C60 1.405(5) . ?
C48 C49 1.427(5) . ?
C48 C53 1.438(5) . ?
C49 C50 1.356(5) . ?
C49 H49 0.98(3) . ?
C50 C51 1.409(6) . ?
C50 H50 0.96(3) . ?
C51 C52 1.347(6) . ?
C51 H51 0.96(4) . ?
C52 C53 1.438(6) . ?
C52 H52 1.02(4) . ?
C53 C54 1.384(6) . ?
C54 C55 1.392(6) . ?
C54 H54 1.02(4) . ?
C55 C56 1.422(6) . ?
C55 C60 1.435(5) . ?
C56 C57 1.341(6) . ?
C56 H56 0.92(4) . ?
C57 C58 1.399(6) . ?
C57 H57 0.94(3) . ?
C58 C59 1.362(6) . ?
C58 H58 0.98(4) . ?
C59 C60 1.426(5) . ?
C59 H59 0.98(4) . ?
C61 C63 1.519(7) . ?
C61 C62 1.526(6) . ?
C61 H61 0.98(4) . ?
C62 H62A 1.01(5) . ?
C62 H62B 0.98(4) . ?
C62 H62C 1.05(4) . ?
C63 H63A 1.00(5) . ?
C63 H63B 0.99(5) . ?
C63 H63C 0.97(4) . ?
C64 C65 1.517(6) . ?
C64 C66 1.532(6) . ?
C64 H64 0.88(4) . ?
C65 H65A 0.95(3) . ?
C65 H65B 1.06(4) . ?
C65 H65C 1.01(4) . ?
C66 H66A 1.02(4) . ?
C66 H66B 1.00(4) . ?
C66 H66C 0.95(4) . ?
C101 C100 1.467(7) . ?
C101 H10A 1.05(6) . ?
C101 H10B 0.97(5) . ?
C101 H10C 1.09(6) . ?
C100 N100 1.136(6) . ?
N200 C200 1.1514 . ?
N200 H30D 1.2557 . ?
N200 H30F 1.0507 . ?
C200 C201 1.4491 . ?
C201 H20A 0.9600 . ?
C201 H20B 0.9600 . ?
C201 H20C 0.9600 . ?
N300 C300 1.1500 . ?
N300 H20A 1.0623 . ?
N300 H20B 1.0809 . ?
N300 H20C 1.4475 . ?
C300 C301 1.4500 . ?
C301 H30D 0.9600 . ?
C301 H30E 0.9600 . ?
C301 H30F 0.9600 . ?
