#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:33:12 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703761.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_7703761
loop_
_publ_author_name
'Mei, Liangyong'
'Veleta, José M'
'Bloch, Jan'
'Goodman, Hannah J.'
'Pierce-Navarro, Dominic'
'Villalobos, Alejandro'
'Gianetti, Thomas L.'
_publ_section_title
;
 Tunable carbocation-based redox active ambiphilic ligands: synthesis,
 coordination and characterization.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16095
_journal_page_last               16105
_journal_paper_doi               10.1039/d0dt00419g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C29 H27 Cl3 N2 Ni O4, 0.5(C4 H8 O)'
_chemical_formula_sum            'C31 H31 Cl3 N2 Ni O4.5'
_chemical_formula_weight         668.64
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-08
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-22 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                110.441(3)
_cell_angle_beta                 98.644(3)
_cell_angle_gamma                101.914(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5471(2)
_cell_length_b                   13.4245(4)
_cell_length_c                   16.5205(5)
_cell_measurement_reflns_used    6147
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.2130
_cell_measurement_theta_min      2.5390
_cell_volume                     1488.78(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0839
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details
'List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω -93.00 17.00 0.50 5.00 -- -20.55 -19.00 150.00 220 2 ω -25.00 20.00 0.50 5.00 -- -20.55 -99.00 90.00 90 3 ω -25.00 20.00 0.50 5.00 -- -20.55 -99.00 -90.00 90 4 ω -17.00 94.00 0.50 5.00 -- 21.18 19.00-180.00 222 5 ω 34.00 95.00 0.50 5.00 -- 21.18 179.00 90.00 122 6 ω -47.00 40.00 0.50 5.00 -- 21.18 -57.00 90.00 174 7 ω -48.00 50.00 0.50 5.00 -- 21.18 -77.00-180.00 196'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0493179000
_diffrn_orient_matrix_UB_12      0.0567386000
_diffrn_orient_matrix_UB_13      0.0238352000
_diffrn_orient_matrix_UB_21      0.0080282000
_diffrn_orient_matrix_UB_22      -0.0078339000
_diffrn_orient_matrix_UB_23      0.0405484000
_diffrn_orient_matrix_UB_31      0.0854820000
_diffrn_orient_matrix_UB_32      -0.0129766000
_diffrn_orient_matrix_UB_33      -0.0042874000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20068
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.863
_diffrn_reflns_theta_min         2.546
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.40.16b (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         8217
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0455
_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)+(0.0344P)²+0.2465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6410
_reflns_number_total             8217
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00419g2.cif
_cod_data_source_block           m-2-144-2n
_cod_depositor_comments
'Adding full bibliography for 7703758--7703764.cif.'
_cod_original_cell_volume        1488.78(8)
_cod_original_formula_sum        'C31 H31 Cl3 N2 Ni O4.50'
_cod_database_code               7703761
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'Ni1 Cl3 N2 O4.5 C31 H31'
_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_max   0.927
_shelx_estimated_absorpt_t_min   0.596
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C31 \\sim C31-C32 \\sim C32-C33
 with sigma of 0.02
 O5-C30 \\sim O5-C33
 with sigma of 0.02
 O5-C31 \\sim O5-C32
 with sigma of 0.04
 C31-C33 \\sim C30-C32
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C31, H31A, H31B, C32, C30, H32A, H32B, C33, O5, H30A, H30B, H33A, H33B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C31(0.5) H31A(0.5) H31B(0.5) C32(0.5) H32A(0.5) H32B(0.5) C33(0.5)
 H33A(0.5) H33B(0.5) O5(0.5) C30(0.5) H30A(0.5) H30B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C30(H30A,H30B)
5.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C28(H28), C27(H27), C26(H26), C19(H19), C17(H17), C11(H11), C1(H1),
 C18(H18), C2(H2), C9(H9), C3(H3), C10(H10)
5.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C14(H14A,H14B,
 H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
'Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling'
_oxdiff_exptl_absorpt_empirical_full_max 1.127
_oxdiff_exptl_absorpt_empirical_full_min 0.866
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 0.82531(4) 0.99158(2) 0.84423(2) 0.01890(9) Uani 1 1 d . . . . .
Cl2 Cl 0.56478(8) 0.97289(5) 0.74682(4) 0.02387(13) Uani 1 1 d . . . . .
Cl3 Cl 0.95513(8) 1.17114(4) 0.93483(4) 0.02397(13) Uani 1 1 d . . . . .
Cl1 Cl 0.97412(8) 0.87664(5) 0.76434(4) 0.02550(13) Uani 1 1 d . . . . .
O2 O 0.4383(2) 0.35800(13) 0.51433(11) 0.0248(4) Uani 1 1 d . . . . .
O4 O 0.6613(2) 0.29410(13) 0.71312(12) 0.0271(4) Uani 1 1 d . . . . .
O3 O 0.2577(2) 0.22764(13) 0.72392(11) 0.0244(4) Uani 1 1 d . . . . .
O1 O 0.0174(2) 0.30275(14) 0.57758(13) 0.0303(4) Uani 1 1 d . . . . .
N2 N 0.7104(2) 0.92414(15) 0.92449(13) 0.0173(4) Uani 1 1 d . . . . .
N1 N 0.4927(3) 0.63291(15) 0.77083(13) 0.0196(4) Uani 1 1 d . . . . .
C15 C 0.3494(3) 0.28602(17) 0.61596(15) 0.0164(4) Uani 1 1 d . . . . .
C6 C 0.3904(3) 0.40325(17) 0.67940(15) 0.0160(4) Uani 1 1 d . . . . .
C29 C 0.7401(3) 0.98820(18) 1.01118(15) 0.0187(5) Uani 1 1 d . . . . .
H29 H 0.829156 1.056644 1.034250 0.022 Uiso 1 1 calc R . . . .
C28 C 0.6450(3) 0.95755(19) 1.06777(15) 0.0203(5) Uani 1 1 d . . . . .
H28 H 0.670352 1.003919 1.127583 0.024 Uiso 1 1 calc R . . . .
C25 C 0.5848(3) 0.82361(18) 0.89240(16) 0.0199(5) Uani 1 1 d . . . . .
C27 C 0.5117(3) 0.8568(2) 1.03358(16) 0.0231(5) Uani 1 1 d . . . . .
H27 H 0.442704 0.834670 1.069567 0.028 Uiso 1 1 calc R . . . .
C20 C 0.2824(3) 0.19773(18) 0.63960(16) 0.0188(5) Uani 1 1 d . . . . .
C7 C 0.5652(3) 0.45806(18) 0.74124(15) 0.0187(5) Uani 1 1 d . . . . .
C0AA C 0.2579(3) 0.46331(17) 0.67393(15) 0.0170(4) Uani 1 1 d . . . . .
C26 C 0.4818(3) 0.78855(19) 0.94438(17) 0.0241(5) Uani 1 1 d . . . . .
H26 H 0.393155 0.719881 0.920075 0.029 Uiso 1 1 calc R . . . .
C12 C 0.6144(3) 0.57520(18) 0.78810(15) 0.0202(5) Uani 1 1 d . . . . .
C24 C 0.5681(4) 0.75280(18) 0.79643(16) 0.0245(5) Uani 1 1 d . . . . .
H24A H 0.488362 0.775933 0.758968 0.029 Uiso 1 1 calc R . . . .
H24B H 0.690698 0.766536 0.784353 0.029 Uiso 1 1 calc R . . . .
C13 C 0.3125(3) 0.58073(18) 0.72161(15) 0.0186(5) Uani 1 1 d . . . . .
C4 C 0.0687(3) 0.41333(19) 0.61889(16) 0.0220(5) Uani 1 1 d . . . . .
C16 C 0.3735(3) 0.26480(19) 0.53063(16) 0.0197(5) Uani 1 1 d . . . . .
C19 C 0.2460(3) 0.0898(2) 0.57903(18) 0.0283(6) Uani 1 1 d . . . . .
H19 H 0.203868 0.030565 0.594769 0.034 Uiso 1 1 calc R . . . .
C17 C 0.3358(3) 0.1575(2) 0.46854(17) 0.0273(5) Uani 1 1 d . . . . .
H17 H 0.352004 0.143580 0.411292 0.033 Uiso 1 1 calc R . . . .
C11 C 0.7879(3) 0.6341(2) 0.85012(17) 0.0279(5) Uani 1 1 d . . . . .
H11 H 0.818736 0.710694 0.879595 0.033 Uiso 1 1 calc R . . . .
C1 C 0.1857(4) 0.64314(19) 0.71598(17) 0.0269(5) Uani 1 1 d . . . . .
H1 H 0.221214 0.719272 0.748447 0.032 Uiso 1 1 calc R . . . .
C8 C 0.7050(3) 0.40362(19) 0.75939(16) 0.0224(5) Uani 1 1 d . . . . .
C23 C 0.7863(4) 0.2341(2) 0.7340(2) 0.0354(7) Uani 1 1 d . . . . .
H23A H 0.731727 0.156236 0.699604 0.053 Uiso 1 1 calc GR . . . .
H23B H 0.807997 0.248118 0.796266 0.053 Uiso 1 1 calc GR . . . .
H23C H 0.902632 0.257795 0.720073 0.053 Uiso 1 1 calc GR . . . .
C18 C 0.2733(4) 0.0715(2) 0.49450(19) 0.0340(6) Uani 1 1 d . . . . .
H18 H 0.248882 -0.000963 0.453773 0.041 Uiso 1 1 calc R . . . .
C21 C 0.4442(4) 0.3414(2) 0.42476(17) 0.0316(6) Uani 1 1 d . . . . .
H21A H 0.323363 0.298917 0.385938 0.047 Uiso 1 1 calc GR . . . .
H21B H 0.534430 0.302150 0.407868 0.047 Uiso 1 1 calc GR . . . .
H21C H 0.478609 0.411784 0.420190 0.047 Uiso 1 1 calc GR . . . .
C2 C 0.0108(4) 0.5908(2) 0.66256(18) 0.0329(6) Uani 1 1 d . . . . .
H2 H -0.071647 0.632675 0.658700 0.039 Uiso 1 1 calc R . . . .
C22 C 0.1997(4) 0.1403(2) 0.75333(19) 0.0325(6) Uani 1 1 d . . . . .
H22A H 0.081262 0.091633 0.715578 0.049 Uiso 1 1 calc GR . . . .
H22B H 0.188346 0.171285 0.813557 0.049 Uiso 1 1 calc GR . . . .
H22C H 0.290669 0.099435 0.750569 0.049 Uiso 1 1 calc GR . . . .
C9 C 0.8709(3) 0.4633(2) 0.82146(18) 0.0313(6) Uani 1 1 d . . . . .
H9 H 0.957995 0.427401 0.833665 0.038 Uiso 1 1 calc R . . . .
C3 C -0.0496(3) 0.4767(2) 0.61333(18) 0.0294(6) Uani 1 1 d . . . . .
H3 H -0.169763 0.443897 0.576862 0.035 Uiso 1 1 calc R . . . .
C10 C 0.9091(3) 0.5771(2) 0.86603(19) 0.0345(6) Uani 1 1 d . . . . .
H10 H 1.021616 0.615718 0.908309 0.041 Uiso 1 1 calc R . . . .
C14 C -0.1582(4) 0.2485(2) 0.5141(2) 0.0428(8) Uani 1 1 d . . . . .
H14A H -0.163854 0.277594 0.468590 0.064 Uiso 1 1 calc GR . . . .
H14B H -0.257049 0.260914 0.543309 0.064 Uiso 1 1 calc GR . . . .
H14C H -0.171655 0.170450 0.487619 0.064 Uiso 1 1 calc GR . . . .
C31 C 0.3907(12) 0.5043(7) 0.9709(6) 0.065(2) Uani 0.5 1 d D U P A -1
H31A H 0.275796 0.488954 0.989605 0.078 Uiso 0.5 1 calc R U P A -1
H31B H 0.363642 0.512706 0.914723 0.078 Uiso 0.5 1 calc R U P A -1
C32 C 0.5363(15) 0.6055(9) 1.0417(10) 0.054(3) Uani 0.5 1 d D U P A -1
H32A H 0.588736 0.656146 1.015989 0.065 Uiso 0.5 1 calc R U P A -1
H32B H 0.481582 0.644177 1.088509 0.065 Uiso 0.5 1 calc R U P A -1
C33 C 0.6802(10) 0.5629(5) 1.0770(5) 0.0448(15) Uani 0.5 1 d D U P A -1
H33A H 0.786640 0.573899 1.051541 0.054 Uiso 0.5 1 calc R U P A -1
H33B H 0.722024 0.601706 1.141203 0.054 Uiso 0.5 1 calc R U P A -1
O5 O 0.6035(9) 0.4521(4) 1.0549(4) 0.0769(19) Uani 0.5 1 d D U P A -1
C30 C 0.489(3) 0.4159(12) 0.9647(11) 0.107(7) Uani 0.5 1 d D U P A -1
H30A H 0.400042 0.344183 0.946950 0.128 Uiso 0.5 1 calc R U P A -1
H30B H 0.566216 0.411328 0.922330 0.128 Uiso 0.5 1 calc R U P A -1
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ni1 Cl1 105.54(2) . . ?
Cl3 Ni1 Cl2 110.10(2) . . ?
Cl3 Ni1 Cl1 125.79(2) . . ?
N2 Ni1 Cl2 100.30(5) . . ?
N2 Ni1 Cl3 103.49(6) . . ?
N2 Ni1 Cl1 108.78(5) . . ?
C16 O2 C21 116.85(19) . . ?
C8 O4 C23 118.83(19) . . ?
C20 O3 C22 117.01(19) . . ?
C4 O1 C14 119.15(18) . . ?
C29 N2 Ni1 118.66(15) . . ?
C29 N2 C25 117.8(2) . . ?
C25 N2 Ni1 122.87(16) . . ?
C12 N1 C24 117.86(19) . . ?
C13 N1 C12 122.12(19) . . ?
C13 N1 C24 119.52(18) . . ?
C20 C15 C6 121.7(2) . . ?
C16 C15 C6 118.80(19) . . ?
C16 C15 C20 119.5(2) . . ?
C7 C6 C15 120.71(19) . . ?
C7 C6 C0AA 119.2(2) . . ?
C0AA C6 C15 119.91(19) . . ?
N2 C29 H29 118.3 . . ?
N2 C29 C28 123.3(2) . . ?
C28 C29 H29 118.3 . . ?
C29 C28 H28 120.8 . . ?
C27 C28 C29 118.5(2) . . ?
C27 C28 H28 120.8 . . ?
N2 C25 C26 122.1(2) . . ?
N2 C25 C24 115.1(2) . . ?
C26 C25 C24 122.9(2) . . ?
C28 C27 H27 120.5 . . ?
C28 C27 C26 118.9(2) . . ?
C26 C27 H27 120.5 . . ?
O3 C20 C15 114.8(2) . . ?
O3 C20 C19 125.0(2) . . ?
C19 C20 C15 120.2(2) . . ?
C6 C7 C12 119.23(19) . . ?
C6 C7 C8 124.5(2) . . ?
C12 C7 C8 116.3(2) . . ?
C6 C0AA C13 119.4(2) . . ?
C6 C0AA C4 123.9(2) . . ?
C13 C0AA C4 116.67(19) . . ?
C25 C26 C27 119.4(2) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
N1 C12 C7 119.5(2) . . ?
N1 C12 C11 119.0(2) . . ?
C11 C12 C7 121.5(2) . . ?
N1 C24 C25 115.17(19) . . ?
N1 C24 H24A 108.5 . . ?
N1 C24 H24B 108.5 . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
N1 C13 C0AA 119.07(19) . . ?
N1 C13 C1 120.0(2) . . ?
C1 C13 C0AA 120.9(2) . . ?
O1 C4 C0AA 115.85(18) . . ?
O1 C4 C3 123.2(2) . . ?
C3 C4 C0AA 121.0(2) . . ?
O2 C16 C15 114.6(2) . . ?
O2 C16 C17 124.1(2) . . ?
C15 C16 C17 121.3(2) . . ?
C20 C19 H19 120.6 . . ?
C20 C19 C18 118.8(2) . . ?
C18 C19 H19 120.6 . . ?
C16 C17 H17 121.1 . . ?
C18 C17 C16 117.8(2) . . ?
C18 C17 H17 121.1 . . ?
C12 C11 H11 120.6 . . ?
C10 C11 C12 118.9(2) . . ?
C10 C11 H11 120.6 . . ?
C13 C1 H1 120.4 . . ?
C2 C1 C13 119.3(2) . . ?
C2 C1 H1 120.4 . . ?
O4 C8 C7 116.3(2) . . ?
O4 C8 C9 123.1(2) . . ?
C9 C8 C7 120.6(2) . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C18 H18 118.8 . . ?
C17 C18 C19 122.3(2) . . ?
C17 C18 H18 118.8 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.5(2) . . ?
C3 C2 H2 118.7 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C11 C10 C9 122.4(2) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H31A C31 H31B 109.4 . . ?
C32 C31 H31A 111.6 . . ?
C32 C31 H31B 111.6 . . ?
C30 C31 H31A 111.6 . . ?
C30 C31 H31B 111.6 . . ?
C30 C31 C32 100.9(8) . . ?
C31 C32 H32A 110.6 . . ?
C31 C32 H32B 110.6 . . ?
H32A C32 H32B 108.8 . . ?
C33 C32 C31 105.5(7) . . ?
C33 C32 H32A 110.6 . . ?
C33 C32 H32B 110.6 . . ?
C32 C33 H33A 110.1 . . ?
C32 C33 H33B 110.1 . . ?
H33A C33 H33B 108.5 . . ?
O5 C33 C32 107.8(8) . . ?
O5 C33 H33A 110.1 . . ?
O5 C33 H33B 110.1 . . ?
C33 O5 C30 102.4(9) . . ?
C31 C30 H30A 111.0 . . ?
C31 C30 H30B 111.0 . . ?
O5 C30 C31 104.0(9) . . ?
O5 C30 H30A 111.0 . . ?
O5 C30 H30B 111.0 . . ?
H30A C30 H30B 109.0 . . ?
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 Cl2 2.2543(6) . ?
Ni1 Cl3 2.2527(6) . ?
Ni1 Cl1 2.2634(6) . ?
Ni1 N2 2.0468(18) . ?
O2 C16 1.378(3) . ?
O2 C21 1.426(3) . ?
O4 C8 1.339(3) . ?
O4 C23 1.438(3) . ?
O3 C20 1.362(3) . ?
O3 C22 1.433(3) . ?
O1 C4 1.340(3) . ?
O1 C14 1.427(3) . ?
N2 C29 1.343(3) . ?
N2 C25 1.350(3) . ?
N1 C12 1.376(3) . ?
N1 C24 1.472(3) . ?
N1 C13 1.371(3) . ?
C15 C6 1.490(3) . ?
C15 C20 1.396(3) . ?
C15 C16 1.385(3) . ?
C6 C7 1.412(3) . ?
C6 C0AA 1.420(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.381(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.376(3) . ?
C25 C26 1.376(3) . ?
C25 C24 1.507(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.390(3) . ?
C20 C19 1.385(3) . ?
C7 C12 1.426(3) . ?
C7 C8 1.454(3) . ?
C0AA C13 1.429(3) . ?
C0AA C4 1.450(3) . ?
C26 H26 0.9300 . ?
C12 C11 1.411(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C13 C1 1.409(3) . ?
C4 C3 1.369(3) . ?
C16 C17 1.386(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.386(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.360(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.360(4) . ?
C8 C9 1.374(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C18 H18 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C2 H2 0.9300 . ?
C2 C3 1.394(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C10 1.388(4) . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.520(12) . ?
C31 C30 1.508(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.465(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 O5 1.373(8) . ?
O5 C30 1.462(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
