#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/05/7020583.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_7020583
loop_
_publ_author_name
'Jones, Michael W.'
'Baldwin, Jack E.'
'Cowley, Andrew R.'
'Dilworth, Jonathan R.'
'Karpov, Alexei'
'Smiljanic, Nicolas'
'Thompson, Amber L.'
'Adlington, Robert M.'
_publ_section_title
;
 Synthesis of new bulky bis(pyrazolyl)methane carboxylate
 (heteroscorpionate) ligands and their complexes with iron, manganese and
 nickel.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14068
_journal_page_last               14086
_journal_paper_doi               10.1039/c2dt31859h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C88 H94 N8 Ni1 O12, 2(C4 H8 O)'
_chemical_formula_sum            'C96 H110 N8 Ni O14'
_chemical_formula_weight         1658.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-02-21
_audit_creation_method           CRYSTALS_ver_14.05
_cell_angle_alpha                90
_cell_angle_beta                 96.6213(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8101(2)
_cell_length_b                   16.6015(3)
_cell_length_c                   18.5646(3)
_cell_measurement_reflns_used    9492
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     4227.89(12)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42745
_diffrn_reflns_theta_full        26.983
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         5.127
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0326
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         9638
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.0009288
_refine_ls_shift/su_mean         3.7043433
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
10.9 13.6 4.17
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1120
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1118
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                7608
_reflns_number_total             9640
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.21
_oxford_diffrn_Wilson_scale      8.32
_oxford_refine_ls_r_factor_ref   0.0698
_oxford_refine_ls_scale          0.3438(2)
_oxford_reflns_number_all        9640
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '1241508 001mwj11'
_cod_data_source_file            c2dt31859h.txt
_cod_data_source_block           22
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C96 H110 N8 Ni1 O14'
_cod_database_code               7020583
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ni1 Ni 0.5000 0.5000 0.5000 0.0187 1.0000 Uani S .
O2 O 0.55313(11) 0.43852(10) 0.42181(8) 0.0214 1.0000 Uani . .
C3 C 0.50262(17) 0.39209(14) 0.37831(12) 0.0217 1.0000 Uani . .
O4 O 0.52929(13) 0.35372(12) 0.32773(10) 0.0338 1.0000 Uani . .
C5 C 0.39463(16) 0.38053(13) 0.39201(11) 0.0192 1.0000 Uani . .
N6 N 0.39015(14) 0.34354(12) 0.46285(10) 0.0203 1.0000 Uani . .
N7 N 0.41445(14) 0.38776(12) 0.52460(9) 0.0200 1.0000 Uani . .
C8 C 0.38199(16) 0.34293(14) 0.57811(12) 0.0218 1.0000 Uani . .
C9 C 0.33952(18) 0.27100(15) 0.54935(13) 0.0265 1.0000 Uani . .
C10 C 0.34539(17) 0.27303(14) 0.47597(12) 0.0225 1.0000 Uani . .
C11 C 0.31492(18) 0.21442(14) 0.41855(13) 0.0257 1.0000 Uani . .
C12 C 0.3801(2) 0.18607(16) 0.37268(14) 0.0309 1.0000 Uani . .
C13 C 0.3511(2) 0.13012(18) 0.31843(16) 0.0397 1.0000 Uani . .
C14 C 0.2562(3) 0.10373(19) 0.30955(16) 0.0439 1.0000 Uani . .
C15 C 0.1895(2) 0.13108(19) 0.35449(15) 0.0395 1.0000 Uani . .
C16 C 0.2186(2) 0.18527(16) 0.41009(14) 0.0306 1.0000 Uani . .
O17 O 0.16025(13) 0.21439(12) 0.45827(10) 0.0356 1.0000 Uani . .
C18 C 0.06029(19) 0.18693(18) 0.45560(15) 0.0349 1.0000 Uani . .
C19 C 0.0118(2) 0.2488(2) 0.49940(16) 0.0403 1.0000 Uani . .
C20 C 0.0559(3) 0.1032(2) 0.48655(17) 0.0468 1.0000 Uani . .
C21 C 0.39335(17) 0.36958(14) 0.65425(12) 0.0227 1.0000 Uani . .
C22 C 0.46968(18) 0.42062(15) 0.67930(13) 0.0260 1.0000 Uani . .
C23 C 0.4802(2) 0.45093(17) 0.74927(14) 0.0326 1.0000 Uani . .
C24 C 0.4139(2) 0.42884(18) 0.79626(13) 0.0349 1.0000 Uani . .
C25 C 0.3392(2) 0.37578(17) 0.77406(13) 0.0321 1.0000 Uani . .
C26 C 0.32827(18) 0.34509(16) 0.70355(12) 0.0261 1.0000 Uani . .
O27 O 0.25673(13) 0.29283(13) 0.67777(9) 0.0345 1.0000 Uani . .
C28 C 0.1941(2) 0.25657(18) 0.72644(13) 0.0340 1.0000 Uani . .
C29 C 0.1623(2) 0.1772(2) 0.69231(15) 0.0424 1.0000 Uani . .
C30 C 0.1098(2) 0.3113(2) 0.73640(18) 0.0482 1.0000 Uani . .
N31 N 0.33850(13) 0.45480(11) 0.38746(10) 0.0192 1.0000 Uani . .
N32 N 0.37170(14) 0.51865(11) 0.43044(10) 0.0197 1.0000 Uani . .
C33 C 0.29585(16) 0.56875(14) 0.43033(12) 0.0209 1.0000 Uani . .
C34 C 0.30359(17) 0.64567(14) 0.47071(12) 0.0227 1.0000 Uani . .
C35 C 0.24055(17) 0.66142(15) 0.52280(13) 0.0252 1.0000 Uani . .
O36 O 0.16989(12) 0.60698(11) 0.53691(9) 0.0280 1.0000 Uani . .
C37 C 0.20657(18) 0.53600(16) 0.57869(13) 0.0278 1.0000 Uani . .
C38 C 0.2345(2) 0.55908(18) 0.65698(14) 0.0356 1.0000 Uani . .
C39 C 0.1265(2) 0.4742(2) 0.56837(16) 0.0425 1.0000 Uani . .
C40 C 0.2472(2) 0.73440(16) 0.55986(14) 0.0323 1.0000 Uani . .
C41 C 0.3166(2) 0.79102(17) 0.54648(15) 0.0376 1.0000 Uani . .
C42 C 0.3803(2) 0.77528(16) 0.49579(15) 0.0331 1.0000 Uani . .
C43 C 0.37314(18) 0.70309(15) 0.45772(13) 0.0267 1.0000 Uani . .
C44 C 0.21374(17) 0.53697(15) 0.38827(13) 0.0244 1.0000 Uani . .
C45 C 0.24140(16) 0.46369(14) 0.36245(12) 0.0218 1.0000 Uani . .
C46 C 0.17881(17) 0.40244(15) 0.32279(13) 0.0251 1.0000 Uani . .
C47 C 0.09068(18) 0.38546(17) 0.35016(14) 0.0305 1.0000 Uani . .
C48 C 0.02380(19) 0.33161(18) 0.31628(16) 0.0372 1.0000 Uani . .
C49 C 0.0452(2) 0.2930(2) 0.25447(17) 0.0431 1.0000 Uani . .
C50 C 0.1317(2) 0.30894(19) 0.22569(15) 0.0384 1.0000 Uani . .
C51 C 0.19838(18) 0.36414(16) 0.25862(13) 0.0273 1.0000 Uani . .
O52 O 0.28294(13) 0.38619(11) 0.23182(9) 0.0308 1.0000 Uani . .
C53 C 0.3020(2) 0.35079(17) 0.16273(14) 0.0330 1.0000 Uani . .
C54 C 0.3447(2) 0.26788(19) 0.17471(17) 0.0451 1.0000 Uani . .
C55 C 0.3711(3) 0.4073(2) 0.13118(18) 0.0524 1.0000 Uani . .
C401 C 0.9041(6) 0.4807(4) 0.1703(4) 0.1192 1.0000 Uani D U
C301 C 0.9507(6) 0.4526(5) 0.1046(4) 0.1600 1.0000 Uani D U
C501 C 0.8121(6) 0.5059(5) 0.1293(5) 0.1607 1.0000 Uani D U
C201 C 0.8874(7) 0.4685(4) 0.0290(3) 0.1484 1.0000 Uani D U
O101 O 0.7971(5) 0.4742(4) 0.0574(4) 0.1918 1.0000 Uani D U
H51 H 0.3630 0.3456 0.3556 0.0223 1.0000 Uiso . .
H91 H 0.3114 0.2299 0.5744 0.0320 1.0000 Uiso . .
H121 H 0.4440 0.2045 0.3788 0.0367 1.0000 Uiso . .
H131 H 0.3965 0.1116 0.2873 0.0479 1.0000 Uiso . .
H141 H 0.2365 0.0651 0.2725 0.0530 1.0000 Uiso . .
H151 H 0.1241 0.1133 0.3477 0.0468 1.0000 Uiso . .
H181 H 0.0286 0.1877 0.4041 0.0416 1.0000 Uiso . .
H191 H -0.0544 0.2320 0.5033 0.0607 1.0000 Uiso . .
H193 H 0.0474 0.2529 0.5478 0.0605 1.0000 Uiso . .
H192 H 0.0120 0.3007 0.4755 0.0602 1.0000 Uiso . .
H201 H -0.0122 0.0868 0.4825 0.0702 1.0000 Uiso . .
H203 H 0.0821 0.1031 0.5373 0.0698 1.0000 Uiso . .
H202 H 0.0925 0.0654 0.4596 0.0696 1.0000 Uiso . .
H221 H 0.5148 0.4347 0.6473 0.0312 1.0000 Uiso . .
H231 H 0.5325 0.4868 0.7656 0.0387 1.0000 Uiso . .
H241 H 0.4196 0.4510 0.8436 0.0427 1.0000 Uiso . .
H251 H 0.2937 0.3610 0.8065 0.0391 1.0000 Uiso . .
H281 H 0.2326 0.2462 0.7740 0.0406 1.0000 Uiso . .
H292 H 0.1190 0.1497 0.7221 0.0633 1.0000 Uiso . .
H291 H 0.2201 0.1432 0.6881 0.0634 1.0000 Uiso . .
H293 H 0.1278 0.1866 0.6441 0.0638 1.0000 Uiso . .
H302 H 0.0690 0.2876 0.7693 0.0716 1.0000 Uiso . .
H301 H 0.1336 0.3638 0.7556 0.0717 1.0000 Uiso . .
H303 H 0.0708 0.3184 0.6897 0.0717 1.0000 Uiso . .
H371 H 0.2634 0.5157 0.5582 0.0327 1.0000 Uiso . .
H381 H 0.2580 0.5100 0.6838 0.0539 1.0000 Uiso . .
H382 H 0.2889 0.5990 0.6604 0.0539 1.0000 Uiso . .
H383 H 0.1780 0.5810 0.6767 0.0541 1.0000 Uiso . .
H391 H 0.1506 0.4241 0.5917 0.0638 1.0000 Uiso . .
H393 H 0.0702 0.4932 0.5902 0.0642 1.0000 Uiso . .
H392 H 0.1084 0.4654 0.5177 0.0636 1.0000 Uiso . .
H401 H 0.2026 0.7435 0.5935 0.0390 1.0000 Uiso . .
H411 H 0.3205 0.8418 0.5722 0.0447 1.0000 Uiso . .
H421 H 0.4290 0.8140 0.4876 0.0407 1.0000 Uiso . .
H431 H 0.4161 0.6929 0.4215 0.0314 1.0000 Uiso . .
H441 H 0.1510 0.5597 0.3800 0.0290 1.0000 Uiso . .
H471 H 0.0753 0.4116 0.3931 0.0368 1.0000 Uiso . .
H481 H -0.0344 0.3221 0.3359 0.0451 1.0000 Uiso . .
H491 H 0.0002 0.2545 0.2320 0.0525 1.0000 Uiso . .
H501 H 0.1464 0.2824 0.1834 0.0461 1.0000 Uiso . .
H531 H 0.2392 0.3473 0.1299 0.0398 1.0000 Uiso . .
H541 H 0.3569 0.2462 0.1280 0.0683 1.0000 Uiso . .
H543 H 0.4055 0.2714 0.2067 0.0679 1.0000 Uiso . .
H542 H 0.2986 0.2321 0.1962 0.0678 1.0000 Uiso . .
H551 H 0.3816 0.3884 0.0824 0.0790 1.0000 Uiso . .
H553 H 0.4343 0.4075 0.1623 0.0790 1.0000 Uiso . .
H552 H 0.3429 0.4619 0.1283 0.0790 1.0000 Uiso . .
H4011 H 0.9365 0.5223 0.1923 0.1441 1.0000 Uiso . .
H4012 H 0.8909 0.4369 0.1987 0.1441 1.0000 Uiso . .
H3011 H 1.0081 0.4835 0.1084 0.1916 1.0000 Uiso . .
H3012 H 0.9633 0.3977 0.1128 0.1915 1.0000 Uiso . .
H5012 H 0.8170 0.5669 0.1272 0.1932 1.0000 Uiso . .
H5011 H 0.7583 0.4886 0.1592 0.1932 1.0000 Uiso . .
H2011 H 0.9020 0.5194 0.0089 0.1779 1.0000 Uiso . .
H2012 H 0.8848 0.4264 -0.0065 0.1788 1.0000 Uiso . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N7 2_666 Ni1 N32 2_666 79.81(7) yes
N7 2_666 Ni1 O2 2_666 88.28(7) yes
N32 2_666 Ni1 O2 2_666 89.02(7) yes
N7 2_666 Ni1 O2 . 91.72(7) yes
N32 2_666 Ni1 O2 . 90.98(7) yes
O2 2_666 Ni1 O2 . 179.994 yes
N7 2_666 Ni1 N7 . 179.995 yes
N32 2_666 Ni1 N7 . 100.19(7) yes
O2 2_666 Ni1 N7 . 91.72(7) yes
O2 . Ni1 N7 . 88.28(7) yes
N7 2_666 Ni1 N32 . 100.19(7) yes
N32 2_666 Ni1 N32 . 179.995 yes
O2 2_666 Ni1 N32 . 90.98(7) yes
O2 . Ni1 N32 . 89.02(7) yes
N7 . Ni1 N32 . 79.81(7) yes
Ni1 . O2 C3 . 123.86(14) yes
O2 . C3 O4 . 127.8(2) yes
O2 . C3 C5 . 116.07(19) yes
O4 . C3 C5 . 116.1(2) yes
C3 . C5 N6 . 109.93(17) yes
C3 . C5 N31 . 113.66(18) yes
N6 . C5 N31 . 109.37(17) yes
C3 . C5 H51 . 109.1 no
N6 . C5 H51 . 108.5 no
N31 . C5 H51 . 106.1 no
C5 . N6 N7 . 119.79(18) yes
C5 . N6 C10 . 126.27(19) yes
N7 . N6 C10 . 112.60(18) yes
Ni1 . N7 N6 . 110.66(13) yes
Ni1 . N7 C8 . 144.74(15) yes
N6 . N7 C8 . 104.40(18) yes
N7 . C8 C9 . 110.2(2) yes
N7 . C8 C21 . 122.0(2) yes
C9 . C8 C21 . 127.8(2) yes
C8 . C9 C10 . 106.6(2) yes
C8 . C9 H91 . 127.5 no
C10 . C9 H91 . 125.9 no
C9 . C10 N6 . 106.2(2) yes
C9 . C10 C11 . 131.2(2) yes
N6 . C10 C11 . 122.6(2) yes
C10 . C11 C12 . 121.1(2) yes
C10 . C11 C16 . 119.8(2) yes
C12 . C11 C16 . 119.0(2) yes
C11 . C12 C13 . 121.1(2) yes
C11 . C12 H121 . 119.1 no
C13 . C12 H121 . 119.8 no
C12 . C13 C14 . 119.3(3) yes
C12 . C13 H131 . 120.0 no
C14 . C13 H131 . 120.7 no
C13 . C14 C15 . 120.9(3) yes
C13 . C14 H141 . 119.2 no
C15 . C14 H141 . 119.9 no
C14 . C15 C16 . 120.1(3) yes
C14 . C15 H151 . 120.5 no
C16 . C15 H151 . 119.4 no
C11 . C16 C15 . 119.6(2) yes
C11 . C16 O17 . 115.4(2) yes
C15 . C16 O17 . 125.0(2) yes
C16 . O17 C18 . 120.0(2) yes
O17 . C18 C19 . 104.3(2) yes
O17 . C18 C20 . 110.9(2) yes
C19 . C18 C20 . 112.4(2) yes
O17 . C18 H181 . 109.7 no
C19 . C18 H181 . 109.3 no
C20 . C18 H181 . 110.0 no
C18 . C19 H191 . 109.0 no
C18 . C19 H193 . 109.6 no
H191 . C19 H193 . 109.3 no
C18 . C19 H192 . 109.4 no
H191 . C19 H192 . 110.1 no
H193 . C19 H192 . 109.4 no
C18 . C20 H201 . 108.0 no
C18 . C20 H203 . 110.1 no
H201 . C20 H203 . 108.9 no
C18 . C20 H202 . 110.5 no
H201 . C20 H202 . 109.4 no
H203 . C20 H202 . 109.8 no
C8 . C21 C22 . 119.8(2) yes
C8 . C21 C26 . 122.0(2) yes
C22 . C21 C26 . 118.2(2) yes
C21 . C22 C23 . 121.9(2) yes
C21 . C22 H221 . 118.3 no
C23 . C22 H221 . 119.8 no
C22 . C23 C24 . 119.2(2) yes
C22 . C23 H231 . 121.2 no
C24 . C23 H231 . 119.6 no
C23 . C24 C25 . 120.4(2) yes
C23 . C24 H241 . 119.4 no
C25 . C24 H241 . 120.2 no
C24 . C25 C26 . 120.6(2) yes
C24 . C25 H251 . 120.0 no
C26 . C25 H251 . 119.4 no
C21 . C26 C25 . 119.6(2) yes
C21 . C26 O27 . 116.5(2) yes
C25 . C26 O27 . 124.0(2) yes
C26 . O27 C28 . 120.43(19) yes
O27 . C28 C29 . 105.5(2) yes
O27 . C28 C30 . 110.6(2) yes
C29 . C28 C30 . 112.8(3) yes
O27 . C28 H281 . 109.2 no
C29 . C28 H281 . 108.8 no
C30 . C28 H281 . 109.8 no
C28 . C29 H292 . 109.8 no
C28 . C29 H291 . 109.6 no
H292 . C29 H291 . 109.4 no
C28 . C29 H293 . 109.5 no
H292 . C29 H293 . 109.2 no
H291 . C29 H293 . 109.3 no
C28 . C30 H302 . 110.4 no
C28 . C30 H301 . 110.4 no
H302 . C30 H301 . 109.2 no
C28 . C30 H303 . 108.6 no
H302 . C30 H303 . 108.1 no
H301 . C30 H303 . 110.0 no
C5 . N31 N32 . 118.74(17) yes
C5 . N31 C45 . 127.10(19) yes
N32 . N31 C45 . 111.13(18) yes
N31 . N32 Ni1 . 116.54(14) yes
N31 . N32 C33 . 105.67(18) yes
Ni1 . N32 C33 . 134.47(15) yes
N32 . C33 C34 . 121.7(2) yes
N32 . C33 C44 . 110.5(2) yes
C34 . C33 C44 . 127.8(2) yes
C33 . C34 C35 . 119.9(2) yes
C33 . C34 C43 . 120.9(2) yes
C35 . C34 C43 . 119.2(2) yes
C34 . C35 O36 . 121.3(2) yes
C34 . C35 C40 . 119.6(2) yes
O36 . C35 C40 . 119.0(2) yes
C35 . O36 C37 . 114.72(18) yes
O36 . C37 C38 . 109.8(2) yes
O36 . C37 C39 . 106.1(2) yes
C38 . C37 C39 . 113.5(2) yes
O36 . C37 H371 . 108.4 no
C38 . C37 H371 . 109.7 no
C39 . C37 H371 . 109.2 no
C37 . C38 H381 . 107.9 no
C37 . C38 H382 . 109.7 no
H381 . C38 H382 . 108.3 no
C37 . C38 H383 . 109.3 no
H381 . C38 H383 . 110.5 no
H382 . C38 H383 . 111.0 no
C37 . C39 H391 . 108.4 no
C37 . C39 H393 . 109.7 no
H391 . C39 H393 . 109.9 no
C37 . C39 H392 . 109.5 no
H391 . C39 H392 . 110.1 no
H393 . C39 H392 . 109.3 no
C35 . C40 C41 . 120.6(2) yes
C35 . C40 H401 . 117.3 no
C41 . C40 H401 . 122.0 no
C40 . C41 C42 . 120.0(2) yes
C40 . C41 H411 . 120.3 no
C42 . C41 H411 . 119.7 no
C41 . C42 C43 . 119.7(3) yes
C41 . C42 H421 . 119.7 no
C43 . C42 H421 . 120.6 no
C34 . C43 C42 . 120.8(2) yes
C34 . C43 H431 . 119.6 no
C42 . C43 H431 . 119.6 no
C33 . C44 C45 . 106.7(2) yes
C33 . C44 H441 . 127.6 no
C45 . C44 H441 . 125.7 no
C44 . C45 N31 . 106.0(2) yes
C44 . C45 C46 . 127.8(2) yes
N31 . C45 C46 . 125.9(2) yes
C45 . C46 C47 . 116.2(2) yes
C45 . C46 C51 . 125.2(2) yes
C47 . C46 C51 . 118.5(2) yes
C46 . C47 C48 . 121.9(2) yes
C46 . C47 H471 . 119.9 no
C48 . C47 H471 . 118.3 no
C47 . C48 C49 . 118.9(3) yes
C47 . C48 H481 . 119.5 no
C49 . C48 H481 . 121.6 no
C48 . C49 C50 . 120.6(3) yes
C48 . C49 H491 . 119.1 no
C50 . C49 H491 . 120.3 no
C49 . C50 C51 . 120.8(3) yes
C49 . C50 H501 . 120.6 no
C51 . C50 H501 . 118.6 no
C46 . C51 C50 . 119.3(2) yes
C46 . C51 O52 . 116.3(2) yes
C50 . C51 O52 . 124.4(2) yes
C51 . O52 C53 . 117.29(19) yes
O52 . C53 C54 . 110.2(2) yes
O52 . C53 C55 . 106.1(2) yes
C54 . C53 C55 . 111.9(3) yes
O52 . C53 H531 . 108.9 no
C54 . C53 H531 . 109.6 no
C55 . C53 H531 . 110.0 no
C53 . C54 H541 . 108.2 no
C53 . C54 H543 . 109.4 no
H541 . C54 H543 . 110.0 no
C53 . C54 H542 . 110.5 no
H541 . C54 H542 . 108.9 no
H543 . C54 H542 . 109.9 no
C53 . C55 H551 . 109.0 no
C53 . C55 H553 . 109.3 no
H551 . C55 H553 . 108.9 no
C53 . C55 H552 . 109.3 no
H551 . C55 H552 . 110.0 no
H553 . C55 H552 . 110.3 no
C301 . C401 C501 . 95.4(6) yes
C301 . C401 H4011 . 111.7 no
C501 . C401 H4011 . 112.0 no
C301 . C401 H4012 . 110.1 no
C501 . C401 H4012 . 107.6 no
H4011 . C401 H4012 . 117.7 no
C401 . C301 C201 . 114.7(6) yes
C401 . C301 H3011 . 101.8 no
C201 . C301 H3011 . 110.4 no
C401 . C301 H3012 . 104.9 no
C201 . C301 H3012 . 112.2 no
H3011 . C301 H3012 . 112.3 no
C401 . C501 O101 . 113.8(7) yes
C401 . C501 H5012 . 104.4 no
O101 . C501 H5012 . 109.5 no
C401 . C501 H5011 . 106.3 no
O101 . C501 H5011 . 111.7 no
H5012 . C501 H5011 . 111.0 no
C301 . C201 O101 . 95.8(5) yes
C301 . C201 H2011 . 111.9 no
O101 . C201 H2011 . 108.8 no
C301 . C201 H2012 . 117.4 no
O101 . C201 H2012 . 110.0 no
H2011 . C201 H2012 . 111.6 no
C501 . O101 C201 . 109.6(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N7 2_666 2.2805(19) yes
Ni1 N32 2_666 2.0917(18) yes
Ni1 O2 2_666 1.9831(15) yes
Ni1 O2 . 1.9831(15) yes
Ni1 N7 . 2.2805(19) yes
Ni1 N32 . 2.0917(18) yes
O2 C3 . 1.266(3) yes
C3 O4 . 1.226(3) yes
C3 C5 . 1.553(3) yes
C5 N6 . 1.459(3) yes
C5 N31 . 1.454(3) yes
C5 H51 . 0.957 no
N6 N7 . 1.370(2) yes
N6 C10 . 1.359(3) yes
N7 C8 . 1.358(3) yes
C8 C9 . 1.408(3) yes
C8 C21 . 1.472(3) yes
C9 C10 . 1.375(3) yes
C9 H91 . 0.935 no
C10 C11 . 1.469(3) yes
C11 C12 . 1.391(3) yes
C11 C16 . 1.407(4) yes
C12 C13 . 1.394(4) yes
C12 H121 . 0.929 no
C13 C14 . 1.374(4) yes
C13 H131 . 0.952 no
C14 C15 . 1.389(4) yes
C14 H141 . 0.956 no
C15 C16 . 1.393(4) yes
C15 H151 . 0.944 no
C16 O17 . 1.360(3) yes
O17 C18 . 1.449(3) yes
C18 C19 . 1.514(4) yes
C18 C20 . 1.508(4) yes
C18 H181 . 1.004 no
C19 H191 . 0.967 no
C19 H193 . 0.975 no
C19 H192 . 0.969 no
C20 H201 . 0.973 no
C20 H203 . 0.970 no
C20 H202 . 0.979 no
C21 C22 . 1.390(3) yes
C21 C26 . 1.414(3) yes
C22 C23 . 1.385(3) yes
C22 H221 . 0.938 no
C23 C24 . 1.385(4) yes
C23 H231 . 0.958 no
C24 C25 . 1.383(4) yes
C24 H241 . 0.947 no
C25 C26 . 1.396(3) yes
C25 H251 . 0.952 no
C26 O27 . 1.360(3) yes
O27 C28 . 1.452(3) yes
C28 C29 . 1.506(4) yes
C28 C30 . 1.505(4) yes
C28 H281 . 0.992 no
C29 H292 . 0.974 no
C29 H291 . 0.988 no
C29 H293 . 0.977 no
C30 H302 . 0.961 no
C30 H301 . 0.984 no
C30 H303 . 0.973 no
N31 N32 . 1.373(2) yes
N31 C45 . 1.375(3) yes
N32 C33 . 1.337(3) yes
C33 C34 . 1.478(3) yes
C33 C44 . 1.403(3) yes
C34 C35 . 1.398(3) yes
C34 C43 . 1.394(3) yes
C35 O36 . 1.377(3) yes
C35 C40 . 1.391(3) yes
O36 C37 . 1.469(3) yes
C37 C38 . 1.509(3) yes
C37 C39 . 1.505(4) yes
C37 H371 . 0.972 no
C38 H381 . 0.990 no
C38 H382 . 0.998 no
C38 H383 . 0.970 no
C39 H391 . 0.978 no
C39 H393 . 0.970 no
C39 H392 . 0.957 no
C40 C41 . 1.385(4) yes
C40 H401 . 0.938 no
C41 C42 . 1.385(4) yes
C41 H411 . 0.968 no
C42 C43 . 1.389(4) yes
C42 H421 . 0.955 no
C43 H431 . 0.961 no
C44 C45 . 1.378(3) yes
C44 H441 . 0.942 no
C45 C46 . 1.475(3) yes
C46 C47 . 1.401(3) yes
C46 C51 . 1.404(3) yes
C47 C48 . 1.383(4) yes
C47 H471 . 0.953 no
C48 C49 . 1.376(4) yes
C48 H481 . 0.933 no
C49 C50 . 1.388(4) yes
C49 H491 . 0.953 no
C50 C51 . 1.390(4) yes
C50 H501 . 0.942 no
C51 O52 . 1.371(3) yes
O52 C53 . 1.462(3) yes
C53 C54 . 1.504(4) yes
C53 C55 . 1.504(4) yes
C53 H531 . 1.002 no
C54 H541 . 0.971 no
C54 H543 . 0.973 no
C54 H542 . 0.987 no
C55 H551 . 0.984 no
C55 H553 . 0.989 no
C55 H552 . 0.985 no
C401 C301 . 1.515(7) yes
C401 C501 . 1.464(6) yes
C401 H4011 . 0.895 no
C401 H4012 . 0.929 no
C301 C201 . 1.588(6) yes
C301 H3011 . 0.940 no
C301 H3012 . 0.937 no
C501 O101 . 1.427(6) yes
C501 H5012 . 1.015 no
C501 H5011 . 1.019 no
C201 O101 . 1.412(6) yes
C201 H2011 . 0.954 no
C201 H2012 . 0.959 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C5 H51 O52 . 127 0.96 2.52 3.190(4) yes
C22 H221 N32 2_666 175 0.94 2.38 3.316(4) yes
C29 H292 O4 4_455 150 0.97 2.44 3.320(4) yes
