# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_usu_lb9
_database_code_depnum_ccdc_archive 'CCDC 1991784'
loop_
_audit_author_name
_audit_author_address
'Orion Berryman'
;Unversity of Montana
United States of America
;
_audit_update_record             
;
2020-03-20 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_audit_creation_date             2018-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 N3 Ni O3, Cl O4'
_chemical_formula_sum            'C30 H24 Cl N3 Ni O7'
_chemical_formula_weight         632.68
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.6814(19)
_cell_length_b                   10.5353(9)
_cell_length_c                   14.8709(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.241(3)
_cell_angle_gamma                90
_cell_volume                     2763.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.012
_cell_measurement_theta_min      2.878
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.738
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.2586
_exptl_absorpt_correction_T_min  0.1801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1106 before and 0.0841 after correction. The Ratio of minimum to maximum transmission is 0.6964. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            67063
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.109
_diffrn_reflns_theta_max         25.109
_diffrn_reflns_theta_min         2.878
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4145
_reflns_number_total             4911
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (BRUKER-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (BRUKER-AXS, 2016)'
_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)'
_refine_diff_density_max         1.561
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         4911
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.191
_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)+(0.0748P)²+21.4939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2074
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O7-H7A \\sim O7-H7B
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.71713(4) 0.70542(6) 0.26881(5) 0.0173(2) Uani 1 1 d . . . . .
O1 O 0.7635(2) 0.5914(4) 0.3787(3) 0.0224(9) Uani 1 1 d . . . . .
O2 O 0.8155(2) 0.7076(4) 0.2403(3) 0.0254(9) Uani 1 1 d . . . . .
O7 O 0.6190(2) 0.6755(4) 0.3046(3) 0.0202(9) Uani 1 1 d D . . . .
N1 N 0.6650(3) 0.8308(4) 0.1677(3) 0.0168(10) Uani 1 1 d . . . . .
N2 N 0.7391(3) 0.8765(4) 0.3464(3) 0.0200(10) Uani 1 1 d . . . . .
N3 N 0.6707(3) 0.5870(4) 0.1470(3) 0.0194(10) Uani 1 1 d . . . . .
C1 C 0.6286(3) 0.7917(5) 0.0795(4) 0.0179(12) Uani 1 1 d . . . . .
C2 C 0.5906(3) 0.8762(5) 0.0080(4) 0.0191(12) Uani 1 1 d . . . . .
H2 H 0.5661 0.8483 -0.0555 0.023 Uiso 1 1 calc R . . . .
C3 C 0.5900(3) 1.0043(5) 0.0331(4) 0.0202(12) Uani 1 1 d . . . . .
H3 H 0.5653 1.0651 -0.0141 0.024 Uiso 1 1 calc R . . . .
C4 C 0.6250(3) 1.0427(5) 0.1257(4) 0.0187(12) Uani 1 1 d . . . . .
H4 H 0.6225 1.1288 0.1435 0.022 Uiso 1 1 calc R . . . .
C5 C 0.6641(3) 0.9532(5) 0.1929(4) 0.0169(11) Uani 1 1 d . . . . .
C6 C 0.7075(3) 0.9796(5) 0.2932(4) 0.0166(11) Uani 1 1 d . . . . .
C7 C 0.7179(4) 1.1009(5) 0.3329(4) 0.0234(13) Uani 1 1 d . . . . .
H7 H 0.6946 1.1724 0.2958 0.028 Uiso 1 1 calc R . . . .
C8 C 0.7624(4) 1.1158(6) 0.4267(5) 0.0285(14) Uani 1 1 d . . . . .
H8 H 0.7704 1.1980 0.4545 0.034 Uiso 1 1 calc R . . . .
C9 C 0.7958(4) 1.0104(6) 0.4808(5) 0.0302(14) Uani 1 1 d . . . . .
H9 H 0.8275 1.0190 0.5452 0.036 Uiso 1 1 calc R . . . .
C10 C 0.7809(4) 0.8922(6) 0.4370(4) 0.0249(13) Uani 1 1 d . . . . .
H10 H 0.8018 0.8191 0.4737 0.030 Uiso 1 1 calc R . . . .
C11 C 0.6317(3) 0.6508(5) 0.0670(4) 0.0178(11) Uani 1 1 d . . . . .
C12 C 0.5959(4) 0.5924(6) -0.0190(4) 0.0239(13) Uani 1 1 d . . . . .
H12 H 0.5688 0.6404 -0.0737 0.029 Uiso 1 1 calc R . . . .
C13 C 0.6007(4) 0.4591(6) -0.0236(5) 0.0299(14) Uani 1 1 d . . . . .
H13 H 0.5766 0.4149 -0.0813 0.036 Uiso 1 1 calc R . . . .
C14 C 0.6410(4) 0.3952(6) 0.0575(5) 0.0308(15) Uani 1 1 d . . . . .
H14 H 0.6457 0.3055 0.0560 0.037 Uiso 1 1 calc R . . . .
C15 C 0.6748(4) 0.4601(6) 0.1412(5) 0.0291(14) Uani 1 1 d . . . . .
H15 H 0.7019 0.4136 0.1967 0.035 Uiso 1 1 calc R . . . .
C16 C 0.8265(3) 0.5348(5) 0.3993(4) 0.0177(11) Uani 1 1 d . . . . .
C17 C 0.8443(3) 0.4500(5) 0.4861(4) 0.0166(11) Uani 1 1 d . . . . .
C18 C 0.9072(3) 0.3692(6) 0.5134(4) 0.0244(13) Uani 1 1 d . . . . .
H18 H 0.9414 0.3689 0.4783 0.029 Uiso 1 1 calc R . . . .
C19 C 0.9200(3) 0.2895(5) 0.5913(4) 0.0230(12) Uani 1 1 d . . . . .
H19 H 0.9628 0.2346 0.6090 0.028 Uiso 1 1 calc R . . . .
C20 C 0.8713(4) 0.2896(5) 0.6431(4) 0.0235(13) Uani 1 1 d . . . . .
H20 H 0.8803 0.2347 0.6965 0.028 Uiso 1 1 calc R . . . .
C21 C 0.8092(4) 0.3691(6) 0.6179(5) 0.0287(14) Uani 1 1 d . . . . .
H21 H 0.7757 0.3697 0.6541 0.034 Uiso 1 1 calc R . . . .
C22 C 0.7956(3) 0.4486(6) 0.5393(4) 0.0246(13) Uani 1 1 d . . . . .
H22 H 0.7525 0.5026 0.5218 0.029 Uiso 1 1 calc R . . . .
C23 C 0.8770(3) 0.5450(5) 0.3488(4) 0.0221(12) Uani 1 1 d . . . . .
H23 H 0.9210 0.4929 0.3683 0.027 Uiso 1 1 calc R . . . .
C24 C 0.8679(3) 0.6264(5) 0.2713(4) 0.0186(12) Uani 1 1 d . . . . .
C25 C 0.9229(3) 0.6207(5) 0.2169(4) 0.0199(12) Uani 1 1 d . . . . .
C26 C 0.9193(3) 0.7162(6) 0.1493(4) 0.0248(13) Uani 1 1 d . . . . .
H26 H 0.8848 0.7847 0.1424 0.030 Uiso 1 1 calc R . . . .
C27 C 0.9650(4) 0.7121(7) 0.0930(5) 0.0314(15) Uani 1 1 d . . . . .
H27 H 0.9605 0.7762 0.0465 0.038 Uiso 1 1 calc R . . . .
C28 C 1.0173(4) 0.6151(6) 0.1037(5) 0.0309(14) Uani 1 1 d . . . . .
H28 H 1.0490 0.6130 0.0652 0.037 Uiso 1 1 calc R . . . .
C29 C 1.0230(4) 0.5211(6) 0.1712(4) 0.0272(14) Uani 1 1 d . . . . .
H29 H 1.0593 0.4551 0.1797 0.033 Uiso 1 1 calc R . . . .
C30 C 0.9761(3) 0.5232(5) 0.2258(4) 0.0222(12) Uani 1 1 d . . . . .
H30 H 0.9798 0.4572 0.2706 0.027 Uiso 1 1 calc R . . . .
Cl1 Cl 0.54631(8) 0.35561(12) 0.28144(10) 0.0203(3) Uani 1 1 d . . . . .
O3 O 0.6205(3) 0.3958(4) 0.3379(3) 0.0321(10) Uani 1 1 d . . . . .
O4 O 0.5005(3) 0.4667(4) 0.2447(3) 0.0339(11) Uani 1 1 d . . . . .
O5 O 0.5502(3) 0.2776(4) 0.2037(3) 0.0273(10) Uani 1 1 d . . . . .
O6 O 0.5117(2) 0.2842(4) 0.3399(3) 0.0261(10) Uani 1 1 d . . . . .
H7A H 0.583(4) 0.682(8) 0.260(5) 0.04(3) Uiso 1 1 d D . . . .
H7B H 0.621(8) 0.617(9) 0.336(8) 0.12(5) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 1.982(4) . ?
Ni1 O2 2.018(4) . ?
Ni1 O7 2.094(4) . ?
Ni1 N1 1.997(5) . ?
Ni1 N2 2.107(5) . ?
Ni1 N3 2.135(5) . ?
O1 C16 1.264(7) . ?
O2 C24 1.268(7) . ?
O7 H7A 0.77(6) . ?
O7 H7B 0.77(6) . ?
N1 C1 1.328(7) . ?
N1 C5 1.345(7) . ?
N2 C6 1.359(7) . ?
N2 C10 1.325(8) . ?
N3 C11 1.351(7) . ?
N3 C15 1.344(7) . ?
C1 C2 1.389(8) . ?
C1 C11 1.499(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(8) . ?
C5 C6 1.471(8) . ?
C6 C7 1.395(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.409(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.514(8) . ?
C16 C23 1.391(8) . ?
C17 C18 1.398(8) . ?
C17 C22 1.388(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.401(8) . ?
C24 C25 1.504(8) . ?
C25 C26 1.408(8) . ?
C25 C30 1.404(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(8) . ?
C30 H30 0.9500 . ?
Cl1 O3 1.427(5) . ?
Cl1 O4 1.447(4) . ?
Cl1 O5 1.440(4) . ?
Cl1 O6 1.453(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
O1 Ni1 O2 89.96(16) . . ?
O1 Ni1 O7 83.14(17) . . ?
O1 Ni1 N1 173.43(18) . . ?
O1 Ni1 N2 96.52(18) . . ?
O1 Ni1 N3 106.90(18) . . ?
O2 Ni1 O7 171.59(16) . . ?
O2 Ni1 N2 94.55(18) . . ?
O2 Ni1 N3 88.39(18) . . ?
O7 Ni1 N2 91.01(17) . . ?
O7 Ni1 N3 89.02(18) . . ?
N1 Ni1 O2 94.95(17) . . ?
N1 Ni1 O7 92.31(18) . . ?
N1 Ni1 N2 78.76(18) . . ?
N1 Ni1 N3 77.67(18) . . ?
N2 Ni1 N3 156.41(18) . . ?
C16 O1 Ni1 127.3(4) . . ?
C24 O2 Ni1 124.3(4) . . ?
Ni1 O7 H7A 111(6) . . ?
Ni1 O7 H7B 114(10) . . ?
H7A O7 H7B 116(10) . . ?
C1 N1 Ni1 120.1(4) . . ?
C1 N1 C5 121.6(5) . . ?
C5 N1 Ni1 118.2(4) . . ?
C6 N2 Ni1 113.3(4) . . ?
C10 N2 Ni1 127.3(4) . . ?
C10 N2 C6 119.3(5) . . ?
C11 N3 Ni1 114.0(4) . . ?
C15 N3 Ni1 128.3(4) . . ?
C15 N3 C11 117.7(5) . . ?
N1 C1 C2 121.5(5) . . ?
N1 C1 C11 113.7(5) . . ?
C2 C1 C11 124.8(5) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.4(5) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(5) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 120.1(5) . . ?
N1 C5 C6 114.2(5) . . ?
C4 C5 C6 125.7(5) . . ?
N2 C6 C5 115.4(5) . . ?
N2 C6 C7 120.8(5) . . ?
C7 C6 C5 123.8(5) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.1(5) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(6) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.5(6) . . ?
C10 C9 H9 121.2 . . ?
N2 C10 C9 123.1(6) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N3 C11 C1 114.5(5) . . ?
N3 C11 C12 123.4(5) . . ?
C12 C11 C1 122.1(5) . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 118.1(6) . . ?
C13 C12 H12 121.0 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.2(6) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(6) . . ?
C15 C14 H14 119.8 . . ?
N3 C15 C14 122.2(6) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
O1 C16 C17 114.3(5) . . ?
O1 C16 C23 125.2(5) . . ?
C23 C16 C17 120.5(5) . . ?
C18 C17 C16 122.3(5) . . ?
C22 C17 C16 119.4(5) . . ?
C22 C17 C18 118.2(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(5) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(6) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.9(5) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C16 C23 H23 117.6 . . ?
C16 C23 C24 124.8(5) . . ?
C24 C23 H23 117.6 . . ?
O2 C24 C23 125.6(5) . . ?
O2 C24 C25 114.5(5) . . ?
C23 C24 C25 119.9(5) . . ?
C26 C25 C24 118.3(5) . . ?
C30 C25 C24 124.5(5) . . ?
C30 C25 C26 117.2(5) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.1(6) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(6) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(6) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(6) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.6(6) . . ?
C29 C30 H30 119.2 . . ?
O3 Cl1 O4 108.8(3) . . ?
O3 Cl1 O5 110.2(3) . . ?
O3 Cl1 O6 109.8(3) . . ?
O4 Cl1 O6 108.6(3) . . ?
O5 Cl1 O4 109.8(3) . . ?
O5 Cl1 O6 109.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/Et2O'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_usu_lb17_sq
_database_code_depnum_ccdc_archive 'CCDC 1991787'
loop_
_audit_author_name
_audit_author_address
'Orion Berryman'
;Unversity of Montana
United States of America
;
_audit_update_record             
;
2020-03-20 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H34 N10 Ni, 2(Cl O4), 1.5(C2 H3 N)'
_chemical_formula_sum            'C45 H38.50 Cl2 N11.50 Ni O8'
_chemical_formula_weight         997.98
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.2882(13)
_cell_length_b                   19.219(2)
_cell_length_c                   19.786(2)
_cell_angle_alpha                87.747(3)
_cell_angle_beta                 77.340(3)
_cell_angle_gamma                77.490(3)
_cell_volume                     4450.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9194
_cell_measurement_temperature    105
_cell_measurement_theta_max      24.988
_cell_measurement_theta_min      3.010
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.5618
_exptl_absorpt_correction_T_min  0.5359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0600 before and 0.0578 after correction. The Ratio of minimum to maximum transmission is 0.9539. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            145239
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.106
_diffrn_reflns_theta_max         25.106
_diffrn_reflns_theta_min         3.011
_diffrn_ambient_temperature      105.0
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                27534
_reflns_number_total             31034
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (BRUKER, 2016)'
_computing_data_collection       'APEX 3 (BRUKER, 2016)'
_computing_data_reduction        'SAINT V8.38A (BRUKER, 2016)'
_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)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.501(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2487
_refine_ls_number_reflns         31034
_refine_ls_number_restraints     178
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+2.5150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0804
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
# start Validation Reply Form
_vrf_PLAT910_usu_lb17_sq         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         25 Note  
RESPONSE: The reflections were observed, however their proximity to
the beamstop inhibited accurate intensity measurement and these reflections
have been excluded from the data used for refinement. The reflections 010, 0-11,
and 001 are the exceptions and were not observed, hidden by the beamstop.
;
# end Validation Reply Form
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.499(8)
 0.501(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Cl2S-O7S \\sim Cl2S-O7T \\sim Cl2S-O8S \\sim Cl2S-O8T
 with sigma of 0.02
 Cl5S-O17S \\sim Cl5S-O17T \\sim Cl5S-O19S \\sim Cl5S-O19T
 with sigma of 0.02
 Cl8S-O30S \\sim Cl8S-O30T \\sim Cl8S-O31S \\sim Cl8S-O31T
 with sigma of 0.02
4. Rigid bond restraints
 C22A, C23A, C24A, C25A, C26A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(O31S) = Uanis(O31T)
Uanis(O7T) = Uanis(O7S)
Uanis(C23A) = Uanis(C24A) = Uanis(C25A)
6. Rigid body (RIGU) restrains
 N7A, C35A, C22A, C23A, C24A, C25A, C26A, N6A, C27A, N9A, N8A, C34A, C29A,
 C42A, C37A, N10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(O7T)=Sof(O8T)=1-FVAR(1)
 Sof(O7S)=Sof(O8S)=FVAR(1)
 Sof(O17T)=Sof(O19T)=1-FVAR(2)
 Sof(O17S)=Sof(O19S)=FVAR(2)
 Sof(O30T)=Sof(O31T)=1-FVAR(3)
 Sof(O30S)=Sof(O31S)=FVAR(3)
8.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A),
 C17A(H17A), C18A(H18A), C19A(H19A), C20A(H20A), C23A(H23A), C24A(H24A),
 C25A(H25A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A), C38A(H38A),
 C39A(H39A), C40A(H40A), C41A(H41A), C2B(H2B), C3B(H3B), C4B(H4B), C9B(H9B),
 C10B(H10B), C11B(H11B), C12B(H12B), C17B(H17B), C18B(H18B), C19B(H19B),
 C20B(H20B), C23B(H23B), C24B(H24B), C25B(H25B), C30B(H30B), C31B(H31B),
 C32B(H32B), C33B(H33B), C38B(H38B), C39B(H39B), C40B(H40B), C41B(H41B),
 C2C(H2C), C3C(H3C), C4C(H4C), C9C(H9C), C10C(H10C), C11C(H11C), C12C(H12C),
 C17C(H17C), C18C(H18C), C19C(H19C), C20C(H20C), C23C(H23C), C24C(H24C),
 C25C(H25C), C30C(H30C), C31C(H31C), C32C(H32C), C33C(H33C), C38C(H38C),
 C39C(H39C), C40C(H40C), C41C(H41C), C2D(H2D), C3D(H3D), C4D(H4D), C9D(H9D),
 C10D(H10D), C11D(H11D), C12D(H12D), C17D(H17D), C18D(H18D), C19D(H19D),
 C20D(H20D), C23D(H23D), C24D(H24D), C25D(H25D), C30D(H30D), C31D(H31D),
 C32D(H32D), C33D(H33D), C38D(H38D), C39D(H39D), C40D(H40D), C41D(H41D)
8.b Idealised Me refined as rotating group:
 C7A(H7AA,H7AB,H7AC), C15A(H15A,H15B,H15C), C28A(H28A,H28B,H28C), C36A(H36A,
 H36B,H36C), C7B(H7BA,H7BB,H7BC), C15B(H15D,H15E,H15F), C28B(H28D,H28E,H28F),
 C36B(H36D,H36E,H36F), C7C(H7CA,H7CB,H7CC), C15C(H15G,H15H,H15I), C28C(H28G,
 H28H,H28I), C36C(H36G,H36H,H36I), C7D(H7DA,H7DB,H7DC), C15D(H15J,H15K,H15L),
 C28D(H28J,H28K,H28L), C36D(H36J,H36K,H36L), C8S(H8SA,H8SB,H8SC), C4S(H4SA,H4SB,
 H4SC), C2S(H2SA,H2SB,H2SC), C10S(H10E,H10F,H10G), C6S(H6SA,H6SB,H6SC),
 C12S(H12E,H12F,H12G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ni1A Ni 0.07232(5) 0.99248(3) 0.18688(3) 0.01414(14) Uani 1 1 d . . . . .
N1A N -0.0844(3) 1.05285(19) 0.18396(19) 0.0148(8) Uani 1 1 d . . . . .
N2A N 0.0962(3) 1.0309(2) 0.08388(19) 0.0162(9) Uani 1 1 d . . . . .
N3A N 0.0163(4) 1.0908(2) 0.0018(2) 0.0191(9) Uani 1 1 d . . . . .
N4A N -0.0187(3) 0.9854(2) 0.28817(19) 0.0156(8) Uani 1 1 d . . . . .
N5A N -0.1834(4) 1.0168(2) 0.3659(2) 0.0237(10) Uani 1 1 d . . . . .
N6A N 0.2299(3) 0.9285(2) 0.1807(2) 0.0176(9) Uani 1 1 d . U . . .
N7A N 0.0470(3) 0.8948(2) 0.1599(2) 0.0171(9) Uani 1 1 d . U . . .
N8A N 0.1612(3) 1.0594(2) 0.2216(2) 0.0165(9) Uani 1 1 d . U . . .
N9A N 0.3263(3) 1.0759(2) 0.2407(2) 0.0169(9) Uani 1 1 d . U . . .
N10A N 0.1207(4) 0.7807(2) 0.1326(2) 0.0223(10) Uani 1 1 d . U . . .
C1A C -0.1685(4) 1.0600(2) 0.2410(2) 0.0161(10) Uani 1 1 d . . . . .
C2A C -0.2760(4) 1.1001(3) 0.2411(3) 0.0241(12) Uani 1 1 d . . . . .
H2A H -0.3349 1.1051 0.2818 0.029 Uiso 1 1 calc R . . . .
C3A C -0.2958(4) 1.1329(3) 0.1796(3) 0.0287(12) Uani 1 1 d . . . . .
H3A H -0.3689 1.1614 0.1784 0.034 Uiso 1 1 calc R . . . .
C4A C -0.2104(4) 1.1245(3) 0.1205(3) 0.0233(11) Uani 1 1 d . . . . .
H4A H -0.2244 1.1462 0.0784 0.028 Uiso 1 1 calc R . . . .
C5A C -0.1039(4) 1.0838(2) 0.1236(2) 0.0162(10) Uani 1 1 d . . . . .
C6A C 0.0003(4) 1.0686(2) 0.0694(2) 0.0162(10) Uani 1 1 d . . . . .
C7A C -0.0686(5) 1.1320(3) -0.0339(3) 0.0274(12) Uani 1 1 d . . . . .
H7AA H -0.0947 1.1803 -0.0143 0.041 Uiso 1 1 calc GR . . . .
H7AB H -0.1337 1.1088 -0.0281 0.041 Uiso 1 1 calc GR . . . .
H7AC H -0.0343 1.1344 -0.0834 0.041 Uiso 1 1 calc GR . . . .
C8A C 0.1297(4) 1.0650(3) -0.0282(2) 0.0178(11) Uani 1 1 d . . . . .
C9A C 0.1929(5) 1.0715(3) -0.0952(3) 0.0256(12) Uani 1 1 d . . . . .
H9A H 0.1586 1.0969 -0.1300 0.031 Uiso 1 1 calc R . . . .
C10A C 0.3053(5) 1.0399(3) -0.1082(3) 0.0315(13) Uani 1 1 d . . . . .
H10A H 0.3502 1.0426 -0.1535 0.038 Uiso 1 1 calc R . . . .
C11A C 0.3574(5) 1.0034(3) -0.0568(3) 0.0302(13) Uani 1 1 d . . . . .
H11A H 0.4369 0.9829 -0.0678 0.036 Uiso 1 1 calc R . . . .
C12A C 0.2956(4) 0.9969(3) 0.0088(3) 0.0244(12) Uani 1 1 d . . . . .
H12A H 0.3310 0.9717 0.0433 0.029 Uiso 1 1 calc R . . . .
C13A C 0.1797(4) 1.0280(2) 0.0237(2) 0.0177(11) Uani 1 1 d . . . . .
C14A C -0.1265(4) 1.0205(2) 0.2990(2) 0.0163(10) Uani 1 1 d . . . . .
C15A C -0.3020(5) 1.0469(4) 0.3975(3) 0.052(2) Uani 1 1 d . . . . .
H15A H -0.3147 1.0990 0.3977 0.078 Uiso 1 1 calc GR . . . .
H15B H -0.3195 1.0299 0.4452 0.078 Uiso 1 1 calc GR . . . .
H15C H -0.3517 1.0319 0.3710 0.078 Uiso 1 1 calc GR . . . .
C16A C -0.1046(4) 0.9773(3) 0.4005(3) 0.0239(12) Uani 1 1 d . . . . .
C17A C -0.1138(5) 0.9582(3) 0.4704(3) 0.0362(14) Uani 1 1 d . . . . .
H17A H -0.1834 0.9715 0.5037 0.043 Uiso 1 1 calc R . . . .
C18A C -0.0179(5) 0.9197(3) 0.4877(3) 0.0379(15) Uani 1 1 d . . . . .
H18A H -0.0207 0.9064 0.5347 0.046 Uiso 1 1 calc R . . . .
C19A C 0.0847(5) 0.8988(3) 0.4399(3) 0.0317(14) Uani 1 1 d . . . . .
H19A H 0.1489 0.8713 0.4550 0.038 Uiso 1 1 calc R . . . .
C20A C 0.0954(5) 0.9172(3) 0.3708(3) 0.0249(12) Uani 1 1 d . . . . .
H20A H 0.1654 0.9033 0.3379 0.030 Uiso 1 1 calc R . . . .
C21A C -0.0020(4) 0.9572(3) 0.3521(2) 0.0197(11) Uani 1 1 d . . . . .
C22A C 0.2476(4) 0.8601(2) 0.1608(3) 0.0223(11) Uani 1 1 d . U . . .
C23A C 0.3542(5) 0.8172(3) 0.1514(5) 0.0646(14) Uani 1 1 d . U . . .
H23A H 0.3675 0.7693 0.1360 0.078 Uiso 1 1 calc R . . . .
C24A C 0.4423(6) 0.8449(3) 0.1647(5) 0.0646(14) Uani 1 1 d . U . . .
H24A H 0.5166 0.8155 0.1592 0.078 Uiso 1 1 calc R . . . .
C25A C 0.4233(5) 0.9159(3) 0.1861(5) 0.0646(14) Uani 1 1 d . U . . .
H25A H 0.4832 0.9353 0.1957 0.078 Uiso 1 1 calc R . . . .
C26A C 0.3146(4) 0.9564(3) 0.1926(3) 0.0228(11) Uani 1 1 d . U . . .
C27A C 0.2709(4) 1.0313(2) 0.2162(2) 0.0163(10) Uani 1 1 d . U . . .
C28A C 0.4481(4) 1.0663(3) 0.2388(3) 0.0262(12) Uani 1 1 d . . . . .
H28A H 0.4912 1.0581 0.1908 0.039 Uiso 1 1 calc GR . . . .
H28B H 0.4722 1.0253 0.2670 0.039 Uiso 1 1 calc GR . . . .
H28C H 0.4626 1.1093 0.2572 0.039 Uiso 1 1 calc GR . . . .
C29A C 0.2446(4) 1.1366(2) 0.2645(2) 0.0160(10) Uani 1 1 d . U . . .
C30A C 0.2518(4) 1.1982(3) 0.2959(2) 0.0204(11) Uani 1 1 d . . . . .
H30A H 0.3222 1.2058 0.3034 0.024 Uiso 1 1 calc R . . . .
C31A C 0.1507(4) 1.2480(3) 0.3158(3) 0.0220(11) Uani 1 1 d . . . . .
H31A H 0.1519 1.2911 0.3373 0.026 Uiso 1 1 calc R . . . .
C32A C 0.0473(4) 1.2372(3) 0.3052(2) 0.0197(11) Uani 1 1 d . . . . .
H32A H -0.0202 1.2726 0.3200 0.024 Uiso 1 1 calc R . . . .
C33A C 0.0407(4) 1.1759(3) 0.2735(2) 0.0176(11) Uani 1 1 d . . . . .
H33A H -0.0299 1.1686 0.2661 0.021 Uiso 1 1 calc R . . . .
C34A C 0.1413(4) 1.1256(2) 0.2528(2) 0.0145(10) Uani 1 1 d . U . . .
C35A C 0.1405(4) 0.8436(3) 0.1508(2) 0.0198(11) Uani 1 1 d . U . . .
C36A C 0.2010(5) 0.7113(3) 0.1176(3) 0.0383(15) Uani 1 1 d . . . . .
H36A H 0.2563 0.7142 0.0741 0.057 Uiso 1 1 calc GR . . . .
H36B H 0.1588 0.6745 0.1133 0.057 Uiso 1 1 calc GR . . . .
H36C H 0.2415 0.6991 0.1554 0.057 Uiso 1 1 calc GR . . . .
C37A C 0.0065(5) 0.7926(3) 0.1295(3) 0.0238(12) Uani 1 1 d . U . . .
C38A C -0.0580(5) 0.7490(3) 0.1104(3) 0.0352(14) Uani 1 1 d . . . . .
H38A H -0.0267 0.7003 0.0984 0.042 Uiso 1 1 calc R . . . .
C39A C -0.1697(6) 0.7799(3) 0.1095(3) 0.0436(16) Uani 1 1 d . . . . .
H39A H -0.2167 0.7516 0.0969 0.052 Uiso 1 1 calc R . . . .
C40A C -0.2163(5) 0.8519(3) 0.1268(3) 0.0381(14) Uani 1 1 d . . . . .
H40A H -0.2937 0.8713 0.1255 0.046 Uiso 1 1 calc R . . . .
C41A C -0.1520(4) 0.8949(3) 0.1456(3) 0.0265(12) Uani 1 1 d . . . . .
H41A H -0.1837 0.9436 0.1575 0.032 Uiso 1 1 calc R . . . .
C42A C -0.0391(4) 0.8647(3) 0.1469(2) 0.0211(11) Uani 1 1 d . U . . .
Ni1B Ni 0.05006(5) 0.48427(3) 0.21746(3) 0.01343(13) Uani 1 1 d . . . . .
N1B N -0.1011(3) 0.4694(2) 0.20199(19) 0.0156(9) Uani 1 1 d . . . . .
N2B N 0.0970(3) 0.3803(2) 0.17430(19) 0.0150(8) Uani 1 1 d . . . . .
N3B N 0.0371(3) 0.2898(2) 0.1378(2) 0.0162(9) Uani 1 1 d . . . . .
N4B N -0.0594(3) 0.5836(2) 0.24743(19) 0.0152(8) Uani 1 1 d . . . . .
N5B N -0.2356(3) 0.6512(2) 0.2600(2) 0.0199(9) Uani 1 1 d . . . . .
N6B N 0.2051(3) 0.48955(19) 0.23379(19) 0.0126(8) Uani 1 1 d . . . . .
N7B N 0.0396(3) 0.4492(2) 0.31911(19) 0.0144(8) Uani 1 1 d . . . . .
N8B N 0.1243(3) 0.5288(2) 0.12517(19) 0.0153(8) Uani 1 1 d . . . . .
N9B N 0.1250(3) 0.4255(2) 0.4086(2) 0.0158(9) Uani 1 1 d . . . . .
N10B N 0.2858(3) 0.5460(2) 0.05573(19) 0.0172(9) Uani 1 1 d . . . . .
C1B C -0.1926(4) 0.5233(3) 0.2140(2) 0.0152(10) Uani 1 1 d . . . . .
C2B C -0.2947(4) 0.5161(3) 0.1985(2) 0.0205(11) Uani 1 1 d . . . . .
H2B H -0.3598 0.5543 0.2064 0.025 Uiso 1 1 calc R . . . .
C3B C -0.2987(4) 0.4518(3) 0.1713(2) 0.0220(11) Uani 1 1 d . . . . .
H3B H -0.3675 0.4461 0.1600 0.026 Uiso 1 1 calc R . . . .
C4B C -0.2052(4) 0.3956(3) 0.1602(2) 0.0182(11) Uani 1 1 d . . . . .
H4B H -0.2091 0.3512 0.1425 0.022 Uiso 1 1 calc R . . . .
C5B C -0.1050(4) 0.4063(3) 0.1758(2) 0.0161(10) Uani 1 1 d . . . . .
C6B C 0.0073(4) 0.3579(2) 0.1638(2) 0.0127(10) Uani 1 1 d . . . . .
C7B C -0.0384(4) 0.2450(3) 0.1238(3) 0.0243(12) Uani 1 1 d . . . . .
H7BA H -0.1020 0.2466 0.1639 0.037 Uiso 1 1 calc GR . . . .
H7BB H 0.0046 0.1958 0.1154 0.037 Uiso 1 1 calc GR . . . .
H7BC H -0.0682 0.2628 0.0829 0.037 Uiso 1 1 calc GR . . . .
C8B C 0.1531(4) 0.2680(3) 0.1315(2) 0.0159(10) Uani 1 1 d . . . . .
C9B C 0.2282(4) 0.2035(3) 0.1074(2) 0.0199(11) Uani 1 1 d . . . . .
H9B H 0.2017 0.1648 0.0931 0.024 Uiso 1 1 calc R . . . .
C10B C 0.3422(4) 0.1993(3) 0.1056(3) 0.0236(11) Uani 1 1 d . . . . .
H10B H 0.3961 0.1568 0.0892 0.028 Uiso 1 1 calc R . . . .
C11B C 0.3803(4) 0.2567(3) 0.1275(3) 0.0240(12) Uani 1 1 d . . . . .
H11B H 0.4596 0.2518 0.1254 0.029 Uiso 1 1 calc R . . . .
C12B C 0.3073(4) 0.3196(3) 0.1518(2) 0.0209(11) Uani 1 1 d . . . . .
H12B H 0.3343 0.3578 0.1667 0.025 Uiso 1 1 calc R . . . .
C13B C 0.1901(4) 0.3250(2) 0.1537(2) 0.0154(10) Uani 1 1 d . . . . .
C14B C -0.1662(4) 0.5860(3) 0.2410(2) 0.0178(11) Uani 1 1 d . . . . .
C15B C -0.3583(4) 0.6738(3) 0.2634(3) 0.0327(13) Uani 1 1 d . . . . .
H15D H -0.3721 0.6796 0.2163 0.049 Uiso 1 1 calc GR . . . .
H15E H -0.3876 0.7193 0.2885 0.049 Uiso 1 1 calc GR . . . .
H15F H -0.3974 0.6377 0.2876 0.049 Uiso 1 1 calc GR . . . .
C16B C -0.1671(4) 0.6929(3) 0.2784(2) 0.0210(11) Uani 1 1 d . . . . .
C17B C -0.1934(5) 0.7641(3) 0.2998(3) 0.0272(12) Uani 1 1 d . . . . .
H17B H -0.2680 0.7930 0.3051 0.033 Uiso 1 1 calc R . . . .
C18B C -0.1020(5) 0.7894(3) 0.3128(3) 0.0298(13) Uani 1 1 d . . . . .
H18B H -0.1149 0.8376 0.3271 0.036 Uiso 1 1 calc R . . . .
C19B C 0.0073(5) 0.7474(3) 0.3057(3) 0.0255(12) Uani 1 1 d . . . . .
H19B H 0.0662 0.7675 0.3156 0.031 Uiso 1 1 calc R . . . .
C20B C 0.0320(4) 0.6770(3) 0.2847(3) 0.0210(11) Uani 1 1 d . . . . .
H20B H 0.1067 0.6482 0.2800 0.025 Uiso 1 1 calc R . . . .
C21B C -0.0578(4) 0.6499(3) 0.2706(2) 0.0199(11) Uani 1 1 d . . . . .
C22B C 0.2283(4) 0.4737(2) 0.2963(2) 0.0161(10) Uani 1 1 d . . . . .
C23B C 0.3315(4) 0.4808(3) 0.3098(3) 0.0245(12) Uani 1 1 d . . . . .
H23B H 0.3484 0.4695 0.3540 0.029 Uiso 1 1 calc R . . . .
C24B C 0.4084(4) 0.5045(3) 0.2580(3) 0.0289(13) Uani 1 1 d . . . . .
H24B H 0.4783 0.5111 0.2672 0.035 Uiso 1 1 calc R . . . .
C25B C 0.3865(4) 0.5190(3) 0.1921(3) 0.0228(11) Uani 1 1 d . . . . .
H25B H 0.4408 0.5341 0.1558 0.027 Uiso 1 1 calc R . . . .
C26B C 0.2820(4) 0.5106(2) 0.1816(2) 0.0151(10) Uani 1 1 d . . . . .
C27B C 0.2345(4) 0.5264(2) 0.1197(2) 0.0150(10) Uani 1 1 d . . . . .
C28B C 0.4066(4) 0.5440(3) 0.0272(3) 0.0274(12) Uani 1 1 d . . . . .
H28D H 0.4269 0.5864 0.0427 0.041 Uiso 1 1 calc GR . . . .
H28E H 0.4210 0.5432 -0.0235 0.041 Uiso 1 1 calc GR . . . .
H28F H 0.4528 0.5011 0.0433 0.041 Uiso 1 1 calc GR . . . .
C29B C 0.2001(4) 0.5657(2) 0.0190(2) 0.0183(11) Uani 1 1 d . . . . .
C30B C 0.2019(5) 0.5931(3) -0.0477(3) 0.0268(12) Uani 1 1 d . . . . .
H30B H 0.2702 0.5999 -0.0779 0.032 Uiso 1 1 calc R . . . .
C31B C 0.0987(5) 0.6093(3) -0.0665(3) 0.0297(13) Uani 1 1 d . . . . .
H31B H 0.0961 0.6283 -0.1113 0.036 Uiso 1 1 calc R . . . .
C32B C -0.0025(5) 0.5996(3) -0.0233(3) 0.0251(12) Uani 1 1 d . . . . .
H32B H -0.0716 0.6126 -0.0392 0.030 Uiso 1 1 calc R . . . .
C33B C -0.0049(5) 0.5713(3) 0.0424(3) 0.0214(11) Uani 1 1 d . . . . .
H33B H -0.0736 0.5639 0.0719 0.026 Uiso 1 1 calc R . . . .
C34B C 0.0997(4) 0.5543(2) 0.0627(2) 0.0147(10) Uani 1 1 d . . . . .
C35B C 0.1333(4) 0.4498(2) 0.3423(2) 0.0139(10) Uani 1 1 d . . . . .
C36B C 0.2073(4) 0.4201(3) 0.4530(2) 0.0229(11) Uani 1 1 d . . . . .
H36D H 0.2766 0.3849 0.4333 0.034 Uiso 1 1 calc GR . . . .
H36E H 0.1738 0.4052 0.4994 0.034 Uiso 1 1 calc GR . . . .
H36F H 0.2266 0.4666 0.4559 0.034 Uiso 1 1 calc GR . . . .
C37B C 0.0196(4) 0.4076(2) 0.4286(2) 0.0173(11) Uani 1 1 d . . . . .
C38B C -0.0325(4) 0.3790(3) 0.4900(2) 0.0215(11) Uani 1 1 d . . . . .
H38B H 0.0042 0.3684 0.5278 0.026 Uiso 1 1 calc R . . . .
C39B C -0.1395(4) 0.3670(3) 0.4928(3) 0.0256(12) Uani 1 1 d . . . . .
H39B H -0.1773 0.3471 0.5337 0.031 Uiso 1 1 calc R . . . .
C40B C -0.1950(4) 0.3831(3) 0.4375(3) 0.0225(11) Uani 1 1 d . . . . .
H40B H -0.2696 0.3746 0.4420 0.027 Uiso 1 1 calc R . . . .
C41B C -0.1437(4) 0.4110(3) 0.3768(3) 0.0200(11) Uani 1 1 d . . . . .
H41B H -0.1815 0.4220 0.3394 0.024 Uiso 1 1 calc R . . . .
C42B C -0.0334(4) 0.4226(2) 0.3723(2) 0.0140(10) Uani 1 1 d . . . . .
Ni1C Ni 0.03855(5) 0.51595(3) 0.72983(3) 0.01285(13) Uani 1 1 d . . . . .
N1C N 0.1952(3) 0.5342(2) 0.68553(18) 0.0137(8) Uani 1 1 d . . . . .
N2C N 0.0247(3) 0.6204(2) 0.76271(19) 0.0140(8) Uani 1 1 d . . . . .
N3C N 0.1167(3) 0.7072(2) 0.7696(2) 0.0171(9) Uani 1 1 d . . . . .
N4C N 0.1148(3) 0.4236(2) 0.67116(19) 0.0152(8) Uani 1 1 d . . . . .
N5C N 0.2734(3) 0.3582(2) 0.60619(19) 0.0147(8) Uani 1 1 d . . . . .
N6C N -0.1137(3) 0.4958(2) 0.77983(19) 0.0148(8) Uani 1 1 d . . . . .
N7C N 0.0744(3) 0.4723(2) 0.82395(19) 0.0141(8) Uani 1 1 d . . . . .
N8C N -0.0623(3) 0.5461(2) 0.65608(19) 0.0159(9) Uani 1 1 d . . . . .
N9C N 0.0055(3) 0.4372(2) 0.9302(2) 0.0168(9) Uani 1 1 d . . . . .
N10C N -0.2135(3) 0.5262(2) 0.6199(2) 0.0177(9) Uani 1 1 d . . . . .
C1C C 0.2703(4) 0.4842(2) 0.6448(2) 0.0149(10) Uani 1 1 d . . . . .
C2C C 0.3732(4) 0.4981(3) 0.6064(2) 0.0193(11) Uani 1 1 d . . . . .
H2C H 0.4273 0.4625 0.5775 0.023 Uiso 1 1 calc R . . . .
C3C C 0.3933(4) 0.5661(3) 0.6122(2) 0.0212(11) Uani 1 1 d . . . . .
H3C H 0.4610 0.5778 0.5853 0.025 Uiso 1 1 calc R . . . .
C4C C 0.3172(4) 0.6166(3) 0.6561(2) 0.0202(11) Uani 1 1 d . . . . .
H4C H 0.3323 0.6624 0.6609 0.024 Uiso 1 1 calc R . . . .
C5C C 0.2171(4) 0.5986(2) 0.6934(2) 0.0144(10) Uani 1 1 d . . . . .
C6C C 0.1214(4) 0.6426(2) 0.7416(2) 0.0139(10) Uani 1 1 d . . . . .
C7C C 0.2072(4) 0.7472(3) 0.7624(3) 0.0279(12) Uani 1 1 d . . . . .
H7CA H 0.2792 0.7144 0.7652 0.042 Uiso 1 1 calc GR . . . .
H7CB H 0.1872 0.7828 0.7997 0.042 Uiso 1 1 calc GR . . . .
H7CC H 0.2158 0.7712 0.7175 0.042 Uiso 1 1 calc GR . . . .
C8C C 0.0084(4) 0.7279(3) 0.8105(3) 0.0194(11) Uani 1 1 d . . . . .
C9C C -0.0440(4) 0.7888(3) 0.8524(3) 0.0246(12) Uani 1 1 d . . . . .
H9C H -0.0053 0.8259 0.8557 0.030 Uiso 1 1 calc R . . . .
C10C C -0.1539(5) 0.7917(3) 0.8882(3) 0.0311(13) Uani 1 1 d . . . . .
H10C H -0.1920 0.8316 0.9174 0.037 Uiso 1 1 calc R . . . .
C11C C -0.2117(5) 0.7376(3) 0.8828(3) 0.0312(13) Uani 1 1 d . . . . .
H11C H -0.2881 0.7421 0.9081 0.037 Uiso 1 1 calc R . . . .
C12C C -0.1605(4) 0.6777(3) 0.8417(3) 0.0223(11) Uani 1 1 d . . . . .
H12C H -0.2000 0.6410 0.8386 0.027 Uiso 1 1 calc R . . . .
C13C C -0.0486(4) 0.6736(2) 0.8051(2) 0.0166(10) Uani 1 1 d . . . . .
C14C C 0.2235(4) 0.4204(2) 0.6423(2) 0.0149(10) Uani 1 1 d . . . . .
C15C C 0.3947(4) 0.3314(3) 0.5739(3) 0.0216(11) Uani 1 1 d . . . . .
H15G H 0.4096 0.2795 0.5681 0.032 Uiso 1 1 calc GR . . . .
H15H H 0.4424 0.3433 0.6035 0.032 Uiso 1 1 calc GR . . . .
H15I H 0.4127 0.3535 0.5284 0.032 Uiso 1 1 calc GR . . . .
C16C C 0.1879(4) 0.3198(2) 0.6108(2) 0.0155(10) Uani 1 1 d . . . . .
C17C C 0.1871(4) 0.2557(3) 0.5813(2) 0.0203(11) Uani 1 1 d . . . . .
H17C H 0.2541 0.2276 0.5535 0.024 Uiso 1 1 calc R . . . .
C18C C 0.0850(4) 0.2350(3) 0.5943(2) 0.0201(11) Uani 1 1 d . . . . .
H18C H 0.0816 0.1912 0.5751 0.024 Uiso 1 1 calc R . . . .
C19C C -0.0152(4) 0.2757(2) 0.6348(2) 0.0175(10) Uani 1 1 d . . . . .
H19C H -0.0844 0.2593 0.6420 0.021 Uiso 1 1 calc R . . . .
C20C C -0.0137(4) 0.3393(3) 0.6643(2) 0.0170(11) Uani 1 1 d . . . . .
H20C H -0.0808 0.3669 0.6924 0.020 Uiso 1 1 calc R . . . .
C21C C 0.0891(4) 0.3616(2) 0.6514(2) 0.0151(10) Uani 1 1 d . . . . .
C22C C -0.1286(4) 0.4758(2) 0.8474(2) 0.0140(10) Uani 1 1 d . . . . .
C23C C -0.2329(4) 0.4654(3) 0.8836(3) 0.0212(11) Uani 1 1 d . . . . .
H23C H -0.2442 0.4529 0.9311 0.025 Uiso 1 1 calc R . . . .
C24C C -0.3211(4) 0.4738(3) 0.8486(3) 0.0251(12) Uani 1 1 d . . . . .
H24C H -0.3936 0.4664 0.8725 0.030 Uiso 1 1 calc R . . . .
C25C C -0.3054(4) 0.4927(3) 0.7799(3) 0.0224(11) Uani 1 1 d . . . . .
H25C H -0.3658 0.4979 0.7561 0.027 Uiso 1 1 calc R . . . .
C26C C -0.1995(4) 0.5040(2) 0.7465(2) 0.0158(10) Uani 1 1 d . . . . .
C27C C -0.1613(4) 0.5256(2) 0.6742(2) 0.0155(10) Uani 1 1 d . . . . .
C28C C -0.3189(4) 0.5033(3) 0.6192(3) 0.0263(12) Uani 1 1 d . . . . .
H28G H -0.3841 0.5379 0.6449 0.039 Uiso 1 1 calc GR . . . .
H28H H -0.3168 0.4565 0.6409 0.039 Uiso 1 1 calc GR . . . .
H28I H -0.3266 0.5002 0.5712 0.039 Uiso 1 1 calc GR . . . .
C29C C -0.1444(4) 0.5506(2) 0.5635(2) 0.0184(11) Uani 1 1 d . . . . .
C30C C -0.1569(5) 0.5639(3) 0.4956(3) 0.0253(12) Uani 1 1 d . . . . .
H30C H -0.2215 0.5561 0.4804 0.030 Uiso 1 1 calc R . . . .
C31C C -0.0704(5) 0.5889(3) 0.4518(3) 0.0280(13) Uani 1 1 d . . . . .
H31C H -0.0758 0.5988 0.4051 0.034 Uiso 1 1 calc R . . . .
C32C C 0.0251(5) 0.6001(3) 0.4737(3) 0.0251(12) Uani 1 1 d . . . . .
H32C H 0.0826 0.6174 0.4415 0.030 Uiso 1 1 calc R . . . .
C33C C 0.0382(4) 0.5870(3) 0.5404(3) 0.0214(11) Uani 1 1 d . . . . .
H33C H 0.1037 0.5943 0.5548 0.026 Uiso 1 1 calc R . . . .
C34C C -0.0496(4) 0.5624(2) 0.5864(2) 0.0184(11) Uani 1 1 d . . . . .
C35C C -0.0180(4) 0.4635(2) 0.8690(2) 0.0132(10) Uani 1 1 d . . . . .
C36C C -0.0740(4) 0.4227(3) 0.9931(2) 0.0253(12) Uani 1 1 d . . . . .
H36G H -0.1353 0.4650 1.0060 0.038 Uiso 1 1 calc GR . . . .
H36H H -0.0332 0.4109 1.0308 0.038 Uiso 1 1 calc GR . . . .
H36I H -0.1067 0.3825 0.9847 0.038 Uiso 1 1 calc GR . . . .
C37C C 0.1220(4) 0.4287(2) 0.9239(2) 0.0167(11) Uani 1 1 d . . . . .
C38C C 0.1933(5) 0.4040(3) 0.9697(3) 0.0232(12) Uani 1 1 d . . . . .
H38C H 0.1635 0.3906 1.0156 0.028 Uiso 1 1 calc R . . . .
C39C C 0.3073(4) 0.3998(3) 0.9458(3) 0.0246(12) Uani 1 1 d . . . . .
H39C H 0.3581 0.3831 0.9757 0.029 Uiso 1 1 calc R . . . .
C40C C 0.3513(5) 0.4197(3) 0.8778(3) 0.0252(11) Uani 1 1 d . . . . .
H40C H 0.4314 0.4154 0.8625 0.030 Uiso 1 1 calc R . . . .
C41C C 0.2815(4) 0.4452(3) 0.8331(2) 0.0203(11) Uani 1 1 d . . . . .
H41C H 0.3118 0.4590 0.7874 0.024 Uiso 1 1 calc R . . . .
C42C C 0.1648(4) 0.4502(2) 0.8567(2) 0.0157(10) Uani 1 1 d . . . . .
Ni1D Ni 0.01995(5) 0.03263(3) 0.70873(3) 0.01426(14) Uani 1 1 d . . . . .
N1D N -0.1362(3) 0.0756(2) 0.76721(19) 0.0160(9) Uani 1 1 d . . . . .
N2D N 0.0454(3) 0.1282(2) 0.7443(2) 0.0172(9) Uani 1 1 d . . . . .
N3D N -0.0324(4) 0.2307(2) 0.8030(2) 0.0190(9) Uani 1 1 d . . . . .
N4D N -0.0695(3) -0.0470(2) 0.7053(2) 0.0177(9) Uani 1 1 d . . . . .
N5D N -0.2269(4) -0.0891(2) 0.7484(2) 0.0263(10) Uani 1 1 d . . . . .
N6D N 0.1770(3) -0.0070(2) 0.64974(19) 0.0161(9) Uani 1 1 d . . . . .
N7D N 0.0017(3) 0.0695(2) 0.6101(2) 0.0173(9) Uani 1 1 d . . . . .
N8D N 0.1018(3) -0.0268(2) 0.77950(19) 0.0156(8) Uani 1 1 d . . . . .
N9D N 0.0831(4) 0.0764(2) 0.4980(2) 0.0203(9) Uani 1 1 d . . . . .
N10D N 0.2609(3) -0.0942(2) 0.8025(2) 0.0197(9) Uani 1 1 d . . . . .
C1D C -0.2188(4) 0.0380(3) 0.7772(3) 0.0211(11) Uani 1 1 d . . . . .
C2D C -0.3274(5) 0.0673(3) 0.8148(3) 0.0335(14) Uani 1 1 d . . . . .
H2D H -0.3863 0.0412 0.8221 0.040 Uiso 1 1 calc R . . . .
C3D C -0.3476(5) 0.1351(3) 0.8413(3) 0.0420(16) Uani 1 1 d . . . . .
H3D H -0.4218 0.1560 0.8668 0.050 Uiso 1 1 calc R . . . .
C4D C -0.2628(5) 0.1735(3) 0.8317(3) 0.0320(13) Uani 1 1 d . . . . .
H4D H -0.2774 0.2203 0.8501 0.038 Uiso 1 1 calc R . . . .
C5D C -0.1558(4) 0.1415(2) 0.7943(2) 0.0172(11) Uani 1 1 d . . . . .
C6D C -0.0505(4) 0.1691(3) 0.7797(2) 0.0180(11) Uani 1 1 d . . . . .
C7D C -0.1168(5) 0.2898(3) 0.8406(3) 0.0329(14) Uani 1 1 d . . . . .
H7DA H -0.1494 0.2739 0.8869 0.049 Uiso 1 1 calc GR . . . .
H7DB H -0.1776 0.3059 0.8152 0.049 Uiso 1 1 calc GR . . . .
H7DC H -0.0798 0.3293 0.8451 0.049 Uiso 1 1 calc GR . . . .
C8D C 0.0823(4) 0.2290(3) 0.7817(3) 0.0194(11) Uani 1 1 d . . . . .
C9D C 0.1488(5) 0.2776(3) 0.7904(3) 0.0275(13) Uani 1 1 d . . . . .
H9D H 0.1155 0.3212 0.8149 0.033 Uiso 1 1 calc R . . . .
C10D C 0.2643(5) 0.2594(3) 0.7622(3) 0.0278(12) Uani 1 1 d . . . . .
H10D H 0.3115 0.2915 0.7664 0.033 Uiso 1 1 calc R . . . .
C11D C 0.3133(5) 0.1937(3) 0.7269(3) 0.0278(12) Uani 1 1 d . . . . .
H11D H 0.3935 0.1818 0.7094 0.033 Uiso 1 1 calc R . . . .
C12D C 0.2486(4) 0.1469(3) 0.7175(3) 0.0234(11) Uani 1 1 d . . . . .
H12D H 0.2824 0.1033 0.6929 0.028 Uiso 1 1 calc R . . . .
C13D C 0.1314(4) 0.1649(3) 0.7451(2) 0.0189(11) Uani 1 1 d . . . . .
C14D C -0.1746(4) -0.0330(3) 0.7443(3) 0.0198(11) Uani 1 1 d . . . . .
C15D C -0.3367(5) -0.0965(3) 0.7910(4) 0.0391(15) Uani 1 1 d . . . . .
H15J H -0.3391 -0.0862 0.8395 0.059 Uiso 1 1 calc GR . . . .
H15K H -0.3466 -0.1453 0.7870 0.059 Uiso 1 1 calc GR . . . .
H15L H -0.3983 -0.0630 0.7753 0.059 Uiso 1 1 calc GR . . . .
C16D C -0.1489(4) -0.1432(3) 0.7080(3) 0.0223(11) Uani 1 1 d . . . . .
C17D C -0.1572(5) -0.2117(3) 0.6921(3) 0.0302(13) Uani 1 1 d . . . . .
H17D H -0.2245 -0.2293 0.7092 0.036 Uiso 1 1 calc R . . . .
C18D C -0.0624(5) -0.2523(3) 0.6503(3) 0.0348(15) Uani 1 1 d . . . . .
H18D H -0.0652 -0.2990 0.6376 0.042 Uiso 1 1 calc R . . . .
C19D C 0.0391(5) -0.2276(3) 0.6253(3) 0.0295(13) Uani 1 1 d . . . . .
H19D H 0.1029 -0.2581 0.5973 0.035 Uiso 1 1 calc R . . . .
C20D C 0.0467(5) -0.1595(3) 0.6412(3) 0.0224(12) Uani 1 1 d . . . . .
H20D H 0.1148 -0.1424 0.6248 0.027 Uiso 1 1 calc R . . . .
C21D C -0.0509(4) -0.1168(3) 0.6826(2) 0.0192(11) Uani 1 1 d . . . . .
C22D C 0.1996(4) 0.0059(2) 0.5811(2) 0.0176(11) Uani 1 1 d . . . . .
C23D C 0.3033(4) -0.0231(3) 0.5392(3) 0.0242(12) Uani 1 1 d . . . . .
H23D H 0.3185 -0.0144 0.4908 0.029 Uiso 1 1 calc R . . . .
C24D C 0.3847(5) -0.0654(3) 0.5699(3) 0.0329(13) Uani 1 1 d . . . . .
H24D H 0.4570 -0.0859 0.5419 0.039 Uiso 1 1 calc R . . . .
C25D C 0.3640(4) -0.0790(3) 0.6405(3) 0.0254(12) Uani 1 1 d . . . . .
H25D H 0.4204 -0.1084 0.6611 0.030 Uiso 1 1 calc R . . . .
C26D C 0.2567(4) -0.0476(3) 0.6799(3) 0.0188(11) Uani 1 1 d . . . . .
C27D C 0.2107(4) -0.0554(2) 0.7539(2) 0.0156(10) Uani 1 1 d . . . . .
C28D C 0.3817(4) -0.1296(3) 0.7958(3) 0.0291(13) Uani 1 1 d . . . . .
H28J H 0.3996 -0.1715 0.7655 0.044 Uiso 1 1 calc GR . . . .
H28K H 0.3958 -0.1445 0.8416 0.044 Uiso 1 1 calc GR . . . .
H28L H 0.4302 -0.0964 0.7759 0.044 Uiso 1 1 calc GR . . . .
C29D C 0.1777(4) -0.0918(2) 0.8622(2) 0.0199(11) Uani 1 1 d . . . . .
C30D C 0.1796(5) -0.1237(3) 0.9267(3) 0.0277(13) Uani 1 1 d . . . . .
H30D H 0.2473 -0.1524 0.9369 0.033 Uiso 1 1 calc R . . . .
C31D C 0.0785(5) -0.1111(3) 0.9741(3) 0.0291(13) Uani 1 1 d . . . . .
H31D H 0.0764 -0.1318 1.0187 0.035 Uiso 1 1 calc R . . . .
C32D C -0.0218(5) -0.0693(3) 0.9604(3) 0.0275(12) Uani 1 1 d . . . . .
H32D H -0.0899 -0.0627 0.9954 0.033 Uiso 1 1 calc R . . . .
C33D C -0.0244(4) -0.0373(2) 0.8972(2) 0.0188(11) Uani 1 1 d . . . . .
H33D H -0.0925 -0.0084 0.8877 0.023 Uiso 1 1 calc R . . . .
C34D C 0.0777(4) -0.0494(2) 0.8476(2) 0.0165(11) Uani 1 1 d . . . . .
C35D C 0.0969(4) 0.0505(2) 0.5618(2) 0.0172(11) Uani 1 1 d . . . . .
C36D C 0.1691(5) 0.0719(3) 0.4328(3) 0.0336(14) Uani 1 1 d . . . . .
H36J H 0.2347 0.0895 0.4404 0.050 Uiso 1 1 calc GR . . . .
H36K H 0.1357 0.1012 0.3977 0.050 Uiso 1 1 calc GR . . . .
H36L H 0.1942 0.0223 0.4168 0.050 Uiso 1 1 calc GR . . . .
C37D C -0.0290(4) 0.1137(3) 0.5068(2) 0.0200(11) Uani 1 1 d . . . . .
C38D C -0.0899(5) 0.1514(3) 0.4603(3) 0.0296(13) Uani 1 1 d . . . . .
H38D H -0.0560 0.1536 0.4125 0.036 Uiso 1 1 calc R . . . .
C39D C -0.2002(5) 0.1849(3) 0.4863(3) 0.0316(13) Uani 1 1 d . . . . .
H39D H -0.2440 0.2104 0.4556 0.038 Uiso 1 1 calc R . . . .
C40D C -0.2504(5) 0.1831(3) 0.5565(3) 0.0300(13) Uani 1 1 d . . . . .
H40D H -0.3268 0.2082 0.5727 0.036 Uiso 1 1 calc R . . . .
C41D C -0.1913(4) 0.1453(3) 0.6029(3) 0.0230(11) Uani 1 1 d . . . . .
H41D H -0.2260 0.1437 0.6507 0.028 Uiso 1 1 calc R . . . .
C42D C -0.0789(4) 0.1096(3) 0.5772(3) 0.0193(11) Uani 1 1 d . . . . .
Cl1S Cl 0.51273(14) 0.89776(8) 0.36017(7) 0.0445(4) Uani 1 1 d . . . . .
O1S O 0.4046(4) 0.9442(3) 0.3663(3) 0.0763(18) Uani 1 1 d . . . . .
O2S O 0.5943(4) 0.9195(3) 0.3041(2) 0.0650(15) Uani 1 1 d . . . . .
O3S O 0.5546(5) 0.8971(3) 0.4230(2) 0.0798(17) Uani 1 1 d . . . . .
O4S O 0.5045(5) 0.8273(3) 0.3468(3) 0.0783(17) Uani 1 1 d . . . . .
Cl4S Cl 0.52551(10) 0.51681(7) 0.42110(6) 0.0254(3) Uani 1 1 d . . . . .
O13S O 0.5852(3) 0.5349(2) 0.4699(2) 0.0408(10) Uani 1 1 d . . . . .
O14S O 0.4957(4) 0.4491(2) 0.4378(2) 0.0568(13) Uani 1 1 d . . . . .
O15S O 0.4233(4) 0.5686(3) 0.4235(3) 0.0707(17) Uani 1 1 d . . . . .
O16S O 0.5967(4) 0.5113(3) 0.3535(2) 0.0523(12) Uani 1 1 d . . . . .
Cl3S Cl 0.56851(13) 0.70055(8) 0.69484(9) 0.0429(4) Uani 1 1 d . . . . .
O9S O 0.5909(4) 0.7402(3) 0.7492(3) 0.0610(14) Uani 1 1 d . . . . .
O10S O 0.6637(4) 0.6810(3) 0.6416(3) 0.0720(16) Uani 1 1 d . . . . .
O11S O 0.4730(4) 0.7404(3) 0.6717(2) 0.0561(13) Uani 1 1 d . . . . .
O12S O 0.5308(5) 0.6366(3) 0.7275(3) 0.0670(14) Uani 1 1 d . . . . .
Cl7S Cl 0.44781(10) 0.19448(7) 0.42479(6) 0.0235(3) Uani 1 1 d . . . . .
O25S O 0.3930(4) 0.1418(2) 0.4612(2) 0.0523(12) Uani 1 1 d . . . . .
O26S O 0.3646(3) 0.25972(19) 0.42450(19) 0.0333(9) Uani 1 1 d . . . . .
O27S O 0.5345(3) 0.2057(2) 0.4582(2) 0.0462(11) Uani 1 1 d . . . . .
O28S O 0.4988(3) 0.1715(2) 0.35475(19) 0.0370(10) Uani 1 1 d . . . . .
Cl6S Cl 0.59948(11) 0.32639(7) 0.72282(7) 0.0342(3) Uani 1 1 d . . . . .
O21S O 0.7104(4) 0.3272(3) 0.6845(3) 0.0799(18) Uani 1 1 d . . . . .
O22S O 0.6043(5) 0.3277(3) 0.7948(3) 0.0795(18) Uani 1 1 d . . . . .
O23S O 0.5212(3) 0.3887(2) 0.7092(2) 0.0471(11) Uani 1 1 d . . . . .
O24S O 0.5662(4) 0.2637(3) 0.7079(3) 0.0624(14) Uani 1 1 d . . . . .
Cl8S Cl 0.62571(12) 0.02177(8) 0.01156(8) 0.0367(3) Uani 1 1 d D . . . .
O29S O 0.5467(5) 0.0802(3) -0.0080(3) 0.0833(18) Uani 1 1 d . . . . .
O30S O 0.5484(13) -0.0047(10) 0.0650(7) 0.062(5) Uani 0.415(11) 1 d D . P A 1
O31S O 0.7211(11) 0.0290(9) 0.0377(9) 0.069(3) Uani 0.415(11) 1 d D . P A 1
O32S O 0.6483(5) -0.0345(3) -0.0367(3) 0.086(2) Uani 1 1 d . . . . .
O30T O 0.6055(18) 0.0069(7) 0.0813(5) 0.113(6) Uani 0.585(11) 1 d D . P A 2
O31T O 0.7311(8) 0.0441(6) -0.0085(7) 0.069(3) Uani 0.585(11) 1 d D . P A 2
Cl5S Cl 0.64991(11) 0.32177(8) 0.03637(7) 0.0336(3) Uani 1 1 d D . . . .
O17S O 0.6328(10) 0.4001(5) 0.0287(6) 0.059(5) Uani 0.67(3) 1 d D . P B 1
O18S O 0.6191(4) 0.3132(3) 0.1097(2) 0.0598(14) Uani 1 1 d . . . . .
O19S O 0.5806(14) 0.2971(14) 0.0000(4) 0.083(7) Uani 0.67(3) 1 d D . P B 1
O20S O 0.7688(4) 0.3008(3) 0.0143(2) 0.0592(13) Uani 1 1 d . . . . .
O17T O 0.590(2) 0.3776(13) 0.0058(14) 0.098(9) Uani 0.33(3) 1 d D . P B 2
O19T O 0.629(2) 0.2551(10) 0.0105(11) 0.042(7) Uani 0.33(3) 1 d D . P B 2
Cl2S Cl 0.63541(12) 0.63601(9) 0.06072(8) 0.0421(4) Uani 1 1 d D . . . .
O5S O 0.5371(4) 0.6354(3) 0.1129(2) 0.0541(12) Uani 1 1 d . . . . .
O6S O 0.7297(4) 0.6368(3) 0.0908(3) 0.0601(14) Uani 1 1 d . . . . .
O7S O 0.6090(6) 0.7104(4) 0.0353(4) 0.068(2) Uani 0.664(8) 1 d D . P C 1
O8S O 0.6649(10) 0.5890(7) 0.0079(6) 0.102(5) Uani 0.664(8) 1 d D . P C 1
O7T O 0.6294(13) 0.6527(10) -0.0088(7) 0.068(2) Uani 0.336(8) 1 d D . P C 2
O8T O 0.6511(13) 0.5529(8) 0.0485(9) 0.054(5) Uani 0.336(8) 1 d D . P C 2
N4S N 0.7693(5) 0.2520(3) 0.2956(3) 0.0609(17) Uani 1 1 d . . . . .
C7S C 0.6806(5) 0.2863(3) 0.2980(3) 0.0374(14) Uani 1 1 d . . . . .
C8S C 0.5695(5) 0.3308(3) 0.2998(4) 0.0474(17) Uani 1 1 d . . . . .
H8SA H 0.5541 0.3343 0.2531 0.071 Uiso 1 1 calc GR . . . .
H8SB H 0.5673 0.3785 0.3166 0.071 Uiso 1 1 calc GR . . . .
H8SC H 0.5114 0.3101 0.3310 0.071 Uiso 1 1 calc GR . . . .
N2S N 0.3096(6) 0.7745(3) 0.5475(3) 0.0635(17) Uani 1 1 d . . . . .
C3S C 0.4052(7) 0.7531(3) 0.5256(3) 0.0437(16) Uani 1 1 d . . . . .
C4S C 0.5254(6) 0.7252(4) 0.4966(4) 0.0547(18) Uani 1 1 d . . . . .
H4SA H 0.5542 0.7580 0.4615 0.082 Uiso 1 1 calc GR . . . .
H4SB H 0.5350 0.6785 0.4752 0.082 Uiso 1 1 calc GR . . . .
H4SC H 0.5682 0.7202 0.5335 0.082 Uiso 1 1 calc GR . . . .
N1S N 0.3171(5) 0.6824(3) 0.2633(3) 0.0618(17) Uani 1 1 d . . . . .
C1S C 0.3125(5) 0.7017(3) 0.3168(4) 0.0428(15) Uani 1 1 d . . . . .
C2S C 0.3060(7) 0.7270(4) 0.3855(4) 0.067(2) Uani 1 1 d . . . . .
H2SA H 0.3417 0.7683 0.3823 0.101 Uiso 1 1 calc GR . . . .
H2SB H 0.3461 0.6890 0.4112 0.101 Uiso 1 1 calc GR . . . .
H2SC H 0.2258 0.7409 0.4096 0.101 Uiso 1 1 calc GR . . . .
N6S N 0.1048(5) 0.2499(3) 0.9625(2) 0.0352(11) Uani 1 1 d . . . . .
C9S C 0.2020(6) 0.2341(3) 0.9476(3) 0.0305(13) Uani 1 1 d . . . . .
C10S C 0.3272(5) 0.2144(3) 0.9286(3) 0.0384(15) Uani 1 1 d . . . . .
H10E H 0.3522 0.2125 0.8780 0.058 Uiso 1 1 calc GR . . . .
H10F H 0.3536 0.1675 0.9477 0.058 Uiso 1 1 calc GR . . . .
H10G H 0.3592 0.2500 0.9472 0.058 Uiso 1 1 calc GR . . . .
N3S N 0.6611(6) 0.8831(4) 0.5844(4) 0.073(2) Uani 1 1 d . . . . .
C5S C 0.7199(6) 0.8366(4) 0.5514(4) 0.0515(18) Uani 1 1 d . . . . .
C6S C 0.7957(6) 0.7771(4) 0.5108(3) 0.0541(19) Uani 1 1 d . . . . .
H6SA H 0.7746 0.7753 0.4661 0.081 Uiso 1 1 calc GR . . . .
H6SB H 0.7890 0.7326 0.5358 0.081 Uiso 1 1 calc GR . . . .
H6SC H 0.8745 0.7832 0.5033 0.081 Uiso 1 1 calc GR . . . .
N7S N 0.5008(5) 0.0286(3) 0.7131(3) 0.0453(13) Uani 1 1 d . . . . .
C11S C 0.5227(5) 0.0435(3) 0.6566(3) 0.0347(14) Uani 1 1 d . . . . .
C12S C 0.5475(6) 0.0626(4) 0.5828(3) 0.0534(18) Uani 1 1 d . . . . .
H12E H 0.5608 0.0198 0.5543 0.080 Uiso 1 1 calc GR . . . .
H12F H 0.6158 0.0830 0.5726 0.080 Uiso 1 1 calc GR . . . .
H12G H 0.4825 0.0976 0.5726 0.080 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni1A N1A 2.033(4) . ?
Ni1A N2A 2.121(4) . ?
Ni1A N4A 2.085(4) . ?
Ni1A N6A 2.038(4) . ?
Ni1A N7A 2.076(4) . ?
Ni1A N8A 2.080(4) . ?
N1A C1A 1.342(6) . ?
N1A C5A 1.358(6) . ?
N2A C6A 1.326(6) . ?
N2A C13A 1.386(6) . ?
N3A C6A 1.374(6) . ?
N3A C7A 1.462(6) . ?
N3A C8A 1.379(6) . ?
N4A C14A 1.325(6) . ?
N4A C21A 1.395(6) . ?
N5A C14A 1.363(6) . ?
N5A C15A 1.453(7) . ?
N5A C16A 1.384(6) . ?
N6A C22A 1.344(6) . ?
N6A C26A 1.338(6) . ?
N7A C35A 1.325(6) . ?
N7A C42A 1.384(6) . ?
N8A C27A 1.322(6) . ?
N8A C34A 1.385(6) . ?
N9A C27A 1.364(6) . ?
N9A C28A 1.460(6) . ?
N9A C29A 1.386(6) . ?
N10A C35A 1.361(6) . ?
N10A C36A 1.474(7) . ?
N10A C37A 1.386(7) . ?
C1A C2A 1.377(7) . ?
C1A C14A 1.476(7) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.393(7) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.377(7) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.385(7) . ?
C5A C6A 1.461(7) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A C9A 1.398(7) . ?
C8A C13A 1.402(7) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.355(8) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.404(8) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.370(7) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.390(7) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A C17A 1.404(7) . ?
C16A C21A 1.394(7) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.353(8) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.390(8) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.384(8) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.391(7) . ?
C22A C23A 1.367(8) . ?
C22A C35A 1.473(7) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.383(9) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.399(9) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.375(8) . ?
C26A C27A 1.478(7) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C30A 1.387(7) . ?
C29A C34A 1.400(6) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.384(7) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.392(7) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.381(7) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.387(7) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A C38A 1.385(8) . ?
C37A C42A 1.403(7) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.376(9) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.404(8) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.371(7) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.389(7) . ?
Ni1B N1B 2.027(4) . ?
Ni1B N2B 2.114(4) . ?
Ni1B N4B 2.106(4) . ?
Ni1B N6B 2.025(4) . ?
Ni1B N7B 2.082(4) . ?
Ni1B N8B 2.094(4) . ?
N1B C1B 1.338(6) . ?
N1B C5B 1.353(6) . ?
N2B C6B 1.326(6) . ?
N2B C13B 1.382(6) . ?
N3B C6B 1.369(6) . ?
N3B C7B 1.468(6) . ?
N3B C8B 1.374(6) . ?
N4B C14B 1.336(6) . ?
N4B C21B 1.376(6) . ?
N5B C14B 1.368(6) . ?
N5B C15B 1.464(6) . ?
N5B C16B 1.389(6) . ?
N6B C22B 1.338(6) . ?
N6B C26B 1.352(6) . ?
N7B C35B 1.332(6) . ?
N7B C42B 1.384(6) . ?
N8B C27B 1.326(6) . ?
N8B C34B 1.382(6) . ?
N9B C35B 1.365(6) . ?
N9B C36B 1.463(6) . ?
N9B C37B 1.381(6) . ?
N10B C27B 1.363(6) . ?
N10B C28B 1.460(6) . ?
N10B C29B 1.387(6) . ?
C1B C2B 1.391(6) . ?
C1B C14B 1.463(7) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.382(7) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.380(7) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.391(6) . ?
C5B C6B 1.463(7) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B C9B 1.404(7) . ?
C8B C13B 1.393(7) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.379(7) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.405(7) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.373(7) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.413(7) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B C17B 1.397(7) . ?
C16B C21B 1.396(7) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.392(8) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.390(8) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.381(7) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.401(7) . ?
C22B C23B 1.388(7) . ?
C22B C35B 1.462(7) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.369(7) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.394(7) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.388(7) . ?
C26B C27B 1.463(6) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B C30B 1.398(7) . ?
C29B C34B 1.397(7) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.367(8) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.391(8) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.386(7) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.398(7) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B C38B 1.395(7) . ?
C37B C42B 1.399(7) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.372(7) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.404(7) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.374(7) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.405(7) . ?
Ni1C N1C 2.031(4) . ?
Ni1C N2C 2.095(4) . ?
Ni1C N4C 2.084(4) . ?
Ni1C N6C 2.025(4) . ?
Ni1C N7C 2.108(4) . ?
Ni1C N8C 2.102(4) . ?
N1C C1C 1.332(6) . ?
N1C C5C 1.344(6) . ?
N2C C6C 1.326(6) . ?
N2C C13C 1.378(6) . ?
N3C C6C 1.363(6) . ?
N3C C7C 1.464(6) . ?
N3C C8C 1.381(6) . ?
N4C C14C 1.321(6) . ?
N4C C21C 1.387(6) . ?
N5C C14C 1.370(6) . ?
N5C C15C 1.473(6) . ?
N5C C16C 1.394(6) . ?
N6C C22C 1.360(6) . ?
N6C C26C 1.340(6) . ?
N7C C35C 1.319(6) . ?
N7C C42C 1.386(6) . ?
N8C C27C 1.330(6) . ?
N8C C34C 1.384(6) . ?
N9C C35C 1.359(6) . ?
N9C C36C 1.462(6) . ?
N9C C37C 1.383(6) . ?
N10C C27C 1.364(6) . ?
N10C C28C 1.458(6) . ?
N10C C29C 1.380(6) . ?
C1C C2C 1.398(7) . ?
C1C C14C 1.470(7) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.397(7) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.374(7) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.394(7) . ?
C5C C6C 1.466(6) . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
C8C C9C 1.409(7) . ?
C8C C13C 1.397(7) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.371(8) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.399(8) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.384(7) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.393(7) . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
C16C C17C 1.388(7) . ?
C16C C21C 1.402(6) . ?
C17C H17C 0.9500 . ?
C17C C18C 1.366(7) . ?
C18C H18C 0.9500 . ?
C18C C19C 1.403(7) . ?
C19C H19C 0.9500 . ?
C19C C20C 1.380(7) . ?
C20C H20C 0.9500 . ?
C20C C21C 1.390(7) . ?
C22C C23C 1.376(7) . ?
C22C C35C 1.481(7) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.387(7) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.375(7) . ?
C25C H25C 0.9500 . ?
C25C C26C 1.383(7) . ?
C26C C27C 1.478(7) . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C29C C30C 1.393(7) . ?
C29C C34C 1.403(7) . ?
C30C H30C 0.9500 . ?
C30C C31C 1.378(8) . ?
C31C H31C 0.9500 . ?
C31C C32C 1.398(8) . ?
C32C H32C 0.9500 . ?
C32C C33C 1.371(7) . ?
C33C H33C 0.9500 . ?
C33C C34C 1.405(7) . ?
C36C H36G 0.9800 . ?
C36C H36H 0.9800 . ?
C36C H36I 0.9800 . ?
C37C C38C 1.395(7) . ?
C37C C42C 1.400(7) . ?
C38C H38C 0.9500 . ?
C38C C39C 1.363(7) . ?
C39C H39C 0.9500 . ?
C39C C40C 1.408(7) . ?
C40C H40C 0.9500 . ?
C40C C41C 1.368(7) . ?
C41C H41C 0.9500 . ?
C41C C42C 1.391(7) . ?
Ni1D N1D 2.029(4) . ?
Ni1D N2D 2.101(4) . ?
Ni1D N4D 2.080(4) . ?
Ni1D N6D 2.028(4) . ?
Ni1D N7D 2.091(4) . ?
Ni1D N8D 2.067(4) . ?
N1D C1D 1.345(6) . ?
N1D C5D 1.348(6) . ?
N2D C6D 1.333(6) . ?
N2D C13D 1.395(6) . ?
N3D C6D 1.365(6) . ?
N3D C7D 1.463(6) . ?
N3D C8D 1.373(7) . ?
N4D C14D 1.329(6) . ?
N4D C21D 1.386(6) . ?
N5D C14D 1.361(6) . ?
N5D C15D 1.459(7) . ?
N5D C16D 1.391(7) . ?
N6D C22D 1.350(6) . ?
N6D C26D 1.346(6) . ?
N7D C35D 1.330(6) . ?
N7D C42D 1.382(6) . ?
N8D C27D 1.325(6) . ?
N8D C34D 1.389(6) . ?
N9D C35D 1.371(6) . ?
N9D C36D 1.471(6) . ?
N9D C37D 1.385(6) . ?
N10D C27D 1.366(6) . ?
N10D C28D 1.472(6) . ?
N10D C29D 1.377(6) . ?
C1D C2D 1.387(7) . ?
C1D C14D 1.475(7) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.376(8) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.379(8) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.383(7) . ?
C5D C6D 1.470(7) . ?
C7D H7DA 0.9800 . ?
C7D H7DB 0.9800 . ?
C7D H7DC 0.9800 . ?
C8D C9D 1.407(7) . ?
C8D C13D 1.400(7) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.379(8) . ?
C10D H10D 0.9500 . ?
C10D C11D 1.414(8) . ?
C11D H11D 0.9500 . ?
C11D C12D 1.366(7) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.395(7) . ?
C15D H15J 0.9800 . ?
C15D H15K 0.9800 . ?
C15D H15L 0.9800 . ?
C16D C17D 1.396(7) . ?
C16D C21D 1.393(7) . ?
C17D H17D 0.9500 . ?
C17D C18D 1.373(8) . ?
C18D H18D 0.9500 . ?
C18D C19D 1.412(8) . ?
C19D H19D 0.9500 . ?
C19D C20D 1.386(7) . ?
C20D H20D 0.9500 . ?
C20D C21D 1.407(7) . ?
C22D C23D 1.374(7) . ?
C22D C35D 1.479(7) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.381(8) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.389(7) . ?
C25D H25D 0.9500 . ?
C25D C26D 1.397(7) . ?
C26D C27D 1.464(7) . ?
C28D H28J 0.9800 . ?
C28D H28K 0.9800 . ?
C28D H28L 0.9800 . ?
C29D C30D 1.396(7) . ?
C29D C34D 1.400(7) . ?
C30D H30D 0.9500 . ?
C30D C31D 1.364(8) . ?
C31D H31D 0.9500 . ?
C31D C32D 1.392(8) . ?
C32D H32D 0.9500 . ?
C32D C33D 1.377(7) . ?
C33D H33D 0.9500 . ?
C33D C34D 1.393(7) . ?
C36D H36J 0.9800 . ?
C36D H36K 0.9800 . ?
C36D H36L 0.9800 . ?
C37D C38D 1.395(7) . ?
C37D C42D 1.401(7) . ?
C38D H38D 0.9500 . ?
C38D C39D 1.363(8) . ?
C39D H39D 0.9500 . ?
C39D C40D 1.393(8) . ?
C40D H40D 0.9500 . ?
C40D C41D 1.383(7) . ?
C41D H41D 0.9500 . ?
C41D C42D 1.394(7) . ?
Cl1S O1S 1.415(5) . ?
Cl1S O2S 1.438(5) . ?
Cl1S O3S 1.445(5) . ?
Cl1S O4S 1.418(5) . ?
Cl4S O13S 1.428(4) . ?
Cl4S O14S 1.434(5) . ?
Cl4S O15S 1.417(4) . ?
Cl4S O16S 1.422(4) . ?
Cl3S O9S 1.449(5) . ?
Cl3S O10S 1.385(5) . ?
Cl3S O11S 1.411(5) . ?
Cl3S O12S 1.482(5) . ?
Cl7S O25S 1.422(4) . ?
Cl7S O26S 1.437(4) . ?
Cl7S O27S 1.427(4) . ?
Cl7S O28S 1.434(4) . ?
Cl6S O21S 1.410(5) . ?
Cl6S O22S 1.439(5) . ?
Cl6S O23S 1.421(4) . ?
Cl6S O24S 1.413(5) . ?
Cl8S O29S 1.419(5) . ?
Cl8S O30S 1.417(12) . ?
Cl8S O31S 1.416(13) . ?
Cl8S O32S 1.413(5) . ?
Cl8S O30T 1.378(10) . ?
Cl8S O31T 1.422(9) . ?
Cl5S O17S 1.482(9) . ?
Cl5S O18S 1.429(4) . ?
Cl5S O19S 1.392(8) . ?
Cl5S O20S 1.402(5) . ?
Cl5S O17T 1.363(14) . ?
Cl5S O19T 1.489(12) . ?
Cl2S O5S 1.408(4) . ?
Cl2S O6S 1.417(5) . ?
Cl2S O7S 1.489(7) . ?
Cl2S O8S 1.343(9) . ?
Cl2S O7T 1.414(13) . ?
Cl2S O8T 1.589(14) . ?
N4S C7S 1.138(8) . ?
C7S C8S 1.440(9) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
N2S C3S 1.148(8) . ?
C3S C4S 1.453(10) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
N1S C1S 1.119(8) . ?
C1S C2S 1.443(10) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N6S C9S 1.141(7) . ?
C9S C10S 1.468(9) . ?
C10S H10E 0.9800 . ?
C10S H10F 0.9800 . ?
C10S H10G 0.9800 . ?
N3S C5S 1.143(9) . ?
C5S C6S 1.450(10) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
N7S C11S 1.131(7) . ?
C11S C12S 1.473(9) . ?
C12S H12E 0.9800 . ?
C12S H12F 0.9800 . ?
C12S H12G 0.9800 . ?

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
N1A Ni1A N2A 77.45(15) . . ?
N1A Ni1A N4A 77.53(15) . . ?
N1A Ni1A N6A 174.54(15) . . ?
N1A Ni1A N7A 98.64(15) . . ?
N1A Ni1A N8A 106.30(15) . . ?
N4A Ni1A N2A 154.86(15) . . ?
N6A Ni1A N2A 98.45(15) . . ?
N6A Ni1A N4A 106.67(15) . . ?
N6A Ni1A N7A 77.92(16) . . ?
N6A Ni1A N8A 77.50(15) . . ?
N7A Ni1A N2A 94.15(15) . . ?
N7A Ni1A N4A 92.03(15) . . ?
N7A Ni1A N8A 154.73(15) . . ?
N8A Ni1A N2A 95.18(15) . . ?
N8A Ni1A N4A 89.42(15) . . ?
C1A N1A Ni1A 119.8(3) . . ?
C1A N1A C5A 120.6(4) . . ?
C5A N1A Ni1A 119.6(3) . . ?
C6A N2A Ni1A 112.4(3) . . ?
C6A N2A C13A 106.5(4) . . ?
C13A N2A Ni1A 141.0(3) . . ?
C6A N3A C7A 128.0(4) . . ?
C6A N3A C8A 106.8(4) . . ?
C8A N3A C7A 125.2(4) . . ?
C14A N4A Ni1A 113.7(3) . . ?
C14A N4A C21A 106.0(4) . . ?
C21A N4A Ni1A 140.2(3) . . ?
C14A N5A C15A 129.2(4) . . ?
C14A N5A C16A 105.9(4) . . ?
C16A N5A C15A 124.9(4) . . ?
C22A N6A Ni1A 119.1(3) . . ?
C26A N6A Ni1A 119.3(3) . . ?
C26A N6A C22A 121.6(4) . . ?
C35A N7A Ni1A 113.5(3) . . ?
C35A N7A C42A 106.8(4) . . ?
C42A N7A Ni1A 139.8(3) . . ?
C27A N8A Ni1A 113.8(3) . . ?
C27A N8A C34A 106.3(4) . . ?
C34A N8A Ni1A 139.9(3) . . ?
C27A N9A C28A 128.6(4) . . ?
C27A N9A C29A 106.4(4) . . ?
C29A N9A C28A 124.9(4) . . ?
C35A N10A C36A 128.9(5) . . ?
C35A N10A C37A 107.1(4) . . ?
C37A N10A C36A 124.0(4) . . ?
N1A C1A C2A 121.6(4) . . ?
N1A C1A C14A 110.1(4) . . ?
C2A C1A C14A 128.3(4) . . ?
C1A C2A H2A 121.0 . . ?
C1A C2A C3A 118.0(5) . . ?
C3A C2A H2A 121.0 . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A C2A 120.7(5) . . ?
C4A C3A H3A 119.7 . . ?
C3A C4A H4A 120.6 . . ?
C3A C4A C5A 118.8(5) . . ?
C5A C4A H4A 120.6 . . ?
N1A C5A C4A 120.4(4) . . ?
N1A C5A C6A 110.4(4) . . ?
C4A C5A C6A 129.2(4) . . ?
N2A C6A N3A 111.7(4) . . ?
N2A C6A C5A 120.0(4) . . ?
N3A C6A C5A 128.3(4) . . ?
N3A C7A H7AA 109.5 . . ?
N3A C7A H7AB 109.5 . . ?
N3A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N3A C8A C9A 131.5(5) . . ?
N3A C8A C13A 106.5(4) . . ?
C9A C8A C13A 122.0(5) . . ?
C8A C9A H9A 121.5 . . ?
C10A C9A C8A 117.0(5) . . ?
C10A C9A H9A 121.5 . . ?
C9A C10A H10A 119.0 . . ?
C9A C10A C11A 122.0(5) . . ?
C11A C10A H10A 119.0 . . ?
C10A C11A H11A 119.5 . . ?
C12A C11A C10A 121.1(5) . . ?
C12A C11A H11A 119.5 . . ?
C11A C12A H12A 120.8 . . ?
C11A C12A C13A 118.3(5) . . ?
C13A C12A H12A 120.8 . . ?
N2A C13A C8A 108.5(4) . . ?
N2A C13A C12A 131.9(4) . . ?
C12A C13A C8A 119.6(4) . . ?
N4A C14A N5A 112.7(4) . . ?
N4A C14A C1A 118.8(4) . . ?
N5A C14A C1A 128.4(4) . . ?
N5A C15A H15A 109.5 . . ?
N5A C15A H15B 109.5 . . ?
N5A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N5A C16A C17A 131.3(5) . . ?
N5A C16A C21A 107.3(4) . . ?
C21A C16A C17A 121.3(5) . . ?
C16A C17A H17A 121.9 . . ?
C18A C17A C16A 116.1(5) . . ?
C18A C17A H17A 121.9 . . ?
C17A C18A H18A 118.4 . . ?
C17A C18A C19A 123.2(5) . . ?
C19A C18A H18A 118.4 . . ?
C18A C19A H19A 119.3 . . ?
C20A C19A C18A 121.5(5) . . ?
C20A C19A H19A 119.3 . . ?
C19A C20A H20A 121.9 . . ?
C19A C20A C21A 116.3(5) . . ?
C21A C20A H20A 121.9 . . ?
N4A C21A C16A 108.0(4) . . ?
C20A C21A N4A 130.4(5) . . ?
C20A C21A C16A 121.6(5) . . ?
N6A C22A C23A 120.5(5) . . ?
N6A C22A C35A 110.3(4) . . ?
C23A C22A C35A 129.2(5) . . ?
C22A C23A H23A 120.7 . . ?
C22A C23A C24A 118.6(6) . . ?
C24A C23A H23A 120.7 . . ?
C23A C24A H24A 119.6 . . ?
C23A C24A C25A 120.8(6) . . ?
C25A C24A H24A 119.6 . . ?
C24A C25A H25A 121.3 . . ?
C26A C25A C24A 117.4(6) . . ?
C26A C25A H25A 121.3 . . ?
N6A C26A C25A 121.2(5) . . ?
N6A C26A C27A 110.3(4) . . ?
C25A C26A C27A 128.4(5) . . ?
N8A C27A N9A 112.4(4) . . ?
N8A C27A C26A 118.6(4) . . ?
N9A C27A C26A 128.7(4) . . ?
N9A C28A H28A 109.5 . . ?
N9A C28A H28B 109.5 . . ?
N9A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N9A C29A C34A 106.4(4) . . ?
C30A C29A N9A 131.5(4) . . ?
C30A C29A C34A 122.1(4) . . ?
C29A C30A H30A 121.9 . . ?
C31A C30A C29A 116.1(4) . . ?
C31A C30A H30A 121.9 . . ?
C30A C31A H31A 118.9 . . ?
C30A C31A C32A 122.2(5) . . ?
C32A C31A H31A 118.9 . . ?
C31A C32A H32A 119.3 . . ?
C33A C32A C31A 121.4(5) . . ?
C33A C32A H32A 119.3 . . ?
C32A C33A H33A 121.4 . . ?
C32A C33A C34A 117.2(5) . . ?
C34A C33A H33A 121.4 . . ?
N8A C34A C29A 108.6(4) . . ?
N8A C34A C33A 130.5(4) . . ?
C33A C34A C29A 120.9(4) . . ?
N7A C35A N10A 111.7(4) . . ?
N7A C35A C22A 119.2(4) . . ?
N10A C35A C22A 129.2(4) . . ?
N10A C36A H36A 109.5 . . ?
N10A C36A H36B 109.5 . . ?
N10A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
N10A C37A C42A 106.0(4) . . ?
C38A C37A N10A 131.9(5) . . ?
C38A C37A C42A 122.0(5) . . ?
C37A C38A H38A 121.7 . . ?
C39A C38A C37A 116.6(5) . . ?
C39A C38A H38A 121.7 . . ?
C38A C39A H39A 119.0 . . ?
C38A C39A C40A 121.9(5) . . ?
C40A C39A H39A 119.0 . . ?
C39A C40A H40A 119.4 . . ?
C41A C40A C39A 121.2(6) . . ?
C41A C40A H40A 119.4 . . ?
C40A C41A H41A 121.1 . . ?
C40A C41A C42A 117.7(5) . . ?
C42A C41A H41A 121.1 . . ?
N7A C42A C37A 108.4(4) . . ?
N7A C42A C41A 130.9(5) . . ?
C41A C42A C37A 120.5(5) . . ?
N1B Ni1B N2B 78.28(15) . . ?
N1B Ni1B N4B 77.73(15) . . ?
N1B Ni1B N7B 99.95(15) . . ?
N1B Ni1B N8B 104.84(15) . . ?
N4B Ni1B N2B 155.74(15) . . ?
N6B Ni1B N1B 174.90(16) . . ?
N6B Ni1B N2B 97.21(15) . . ?
N6B Ni1B N4B 106.91(15) . . ?
N6B Ni1B N7B 77.89(15) . . ?
N6B Ni1B N8B 77.56(15) . . ?
N7B Ni1B N2B 94.31(15) . . ?
N7B Ni1B N4B 93.30(15) . . ?
N7B Ni1B N8B 155.14(15) . . ?
N8B Ni1B N2B 92.58(14) . . ?
N8B Ni1B N4B 90.10(15) . . ?
C1B N1B Ni1B 119.6(3) . . ?
C1B N1B C5B 121.6(4) . . ?
C5B N1B Ni1B 118.7(3) . . ?
C6B N2B Ni1B 111.7(3) . . ?
C6B N2B C13B 106.1(4) . . ?
C13B N2B Ni1B 142.1(3) . . ?
C6B N3B C7B 128.0(4) . . ?
C6B N3B C8B 106.7(4) . . ?
C8B N3B C7B 125.2(4) . . ?
C14B N4B Ni1B 112.6(3) . . ?
C14B N4B C21B 106.6(4) . . ?
C21B N4B Ni1B 140.8(3) . . ?
C14B N5B C15B 128.3(4) . . ?
C14B N5B C16B 106.3(4) . . ?
C16B N5B C15B 125.4(4) . . ?
C22B N6B Ni1B 119.4(3) . . ?
C22B N6B C26B 121.5(4) . . ?
C26B N6B Ni1B 119.1(3) . . ?
C35B N7B Ni1B 113.0(3) . . ?
C35B N7B C42B 106.3(4) . . ?
C42B N7B Ni1B 140.7(3) . . ?
C27B N8B Ni1B 112.7(3) . . ?
C27B N8B C34B 106.2(4) . . ?
C34B N8B Ni1B 140.7(3) . . ?
C35B N9B C36B 128.6(4) . . ?
C35B N9B C37B 106.7(4) . . ?
C37B N9B C36B 124.7(4) . . ?
C27B N10B C28B 129.1(4) . . ?
C27B N10B C29B 106.2(4) . . ?
C29B N10B C28B 124.6(4) . . ?
N1B C1B C2B 120.5(4) . . ?
N1B C1B C14B 111.1(4) . . ?
C2B C1B C14B 128.3(4) . . ?
C1B C2B H2B 121.0 . . ?
C3B C2B C1B 118.0(4) . . ?
C3B C2B H2B 121.0 . . ?
C2B C3B H3B 119.2 . . ?
C4B C3B C2B 121.7(5) . . ?
C4B C3B H3B 119.2 . . ?
C3B C4B H4B 121.2 . . ?
C3B C4B C5B 117.7(5) . . ?
C5B C4B H4B 121.2 . . ?
N1B C5B C4B 120.5(4) . . ?
N1B C5B C6B 111.0(4) . . ?
C4B C5B C6B 128.4(4) . . ?
N2B C6B N3B 111.7(4) . . ?
N2B C6B C5B 120.0(4) . . ?
N3B C6B C5B 128.1(4) . . ?
N3B C7B H7BA 109.5 . . ?
N3B C7B H7BB 109.5 . . ?
N3B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N3B C8B C9B 131.0(4) . . ?
N3B C8B C13B 106.5(4) . . ?
C13B C8B C9B 122.5(4) . . ?
C8B C9B H9B 121.7 . . ?
C10B C9B C8B 116.6(5) . . ?
C10B C9B H9B 121.7 . . ?
C9B C10B H10B 119.4 . . ?
C9B C10B C11B 121.2(5) . . ?
C11B C10B H10B 119.4 . . ?
C10B C11B H11B 118.7 . . ?
C12B C11B C10B 122.5(5) . . ?
C12B C11B H11B 118.7 . . ?
C11B C12B H12B 121.5 . . ?
C11B C12B C13B 117.1(5) . . ?
C13B C12B H12B 121.5 . . ?
N2B C13B C8B 108.9(4) . . ?
N2B C13B C12B 131.0(4) . . ?
C8B C13B C12B 120.1(4) . . ?
N4B C14B N5B 111.7(4) . . ?
N4B C14B C1B 118.9(4) . . ?
N5B C14B C1B 129.4(4) . . ?
N5B C15B H15D 109.5 . . ?
N5B C15B H15E 109.5 . . ?
N5B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N5B C16B C17B 130.4(5) . . ?
N5B C16B C21B 106.7(4) . . ?
C21B C16B C17B 122.9(5) . . ?
C16B C17B H17B 122.5 . . ?
C18B C17B C16B 114.9(5) . . ?
C18B C17B H17B 122.5 . . ?
C17B C18B H18B 118.5 . . ?
C19B C18B C17B 123.0(5) . . ?
C19B C18B H18B 118.5 . . ?
C18B C19B H19B 119.3 . . ?
C20B C19B C18B 121.5(5) . . ?
C20B C19B H19B 119.3 . . ?
C19B C20B H20B 121.5 . . ?
C19B C20B C21B 117.0(5) . . ?
C21B C20B H20B 121.5 . . ?
N4B C21B C16B 108.7(4) . . ?
N4B C21B C20B 130.6(5) . . ?
C16B C21B C20B 120.7(5) . . ?
N6B C22B C23B 120.4(4) . . ?
N6B C22B C35B 110.7(4) . . ?
C23B C22B C35B 129.0(4) . . ?
C22B C23B H23B 120.7 . . ?
C24B C23B C22B 118.6(5) . . ?
C24B C23B H23B 120.7 . . ?
C23B C24B H24B 119.3 . . ?
C23B C24B C25B 121.4(5) . . ?
C25B C24B H24B 119.3 . . ?
C24B C25B H25B 121.4 . . ?
C26B C25B C24B 117.3(5) . . ?
C26B C25B H25B 121.4 . . ?
N6B C26B C25B 120.8(4) . . ?
N6B C26B C27B 110.5(4) . . ?
C25B C26B C27B 128.6(4) . . ?
N8B C27B N10B 112.4(4) . . ?
N8B C27B C26B 118.5(4) . . ?
N10B C27B C26B 128.8(4) . . ?
N10B C28B H28D 109.5 . . ?
N10B C28B H28E 109.5 . . ?
N10B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N10B C29B C30B 131.4(5) . . ?
N10B C29B C34B 106.6(4) . . ?
C34B C29B C30B 122.0(5) . . ?
C29B C30B H30B 122.2 . . ?
C31B C30B C29B 115.6(5) . . ?
C31B C30B H30B 122.2 . . ?
C30B C31B H31B 118.3 . . ?
C30B C31B C32B 123.3(5) . . ?
C32B C31B H31B 118.3 . . ?
C31B C32B H32B 119.2 . . ?
C33B C32B C31B 121.6(5) . . ?
C33B C32B H32B 119.2 . . ?
C32B C33B H33B 122.0 . . ?
C32B C33B C34B 116.0(5) . . ?
C34B C33B H33B 122.0 . . ?
N8B C34B C29B 108.6(4) . . ?
N8B C34B C33B 129.8(4) . . ?
C29B C34B C33B 121.5(4) . . ?
N7B C35B N9B 111.8(4) . . ?
N7B C35B C22B 119.0(4) . . ?
N9B C35B C22B 129.2(4) . . ?
N9B C36B H36D 109.5 . . ?
N9B C36B H36E 109.5 . . ?
N9B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
N9B C37B C38B 131.4(4) . . ?
N9B C37B C42B 106.6(4) . . ?
C38B C37B C42B 122.1(5) . . ?
C37B C38B H38B 121.7 . . ?
C39B C38B C37B 116.5(5) . . ?
C39B C38B H38B 121.7 . . ?
C38B C39B H39B 118.9 . . ?
C38B C39B C40B 122.2(5) . . ?
C40B C39B H39B 118.9 . . ?
C39B C40B H40B 119.3 . . ?
C41B C40B C39B 121.4(5) . . ?
C41B C40B H40B 119.3 . . ?
C40B C41B H41B 121.3 . . ?
C40B C41B C42B 117.4(5) . . ?
C42B C41B H41B 121.3 . . ?
N7B C42B C37B 108.6(4) . . ?
N7B C42B C41B 131.0(4) . . ?
C37B C42B C41B 120.4(4) . . ?
N1C Ni1C N2C 78.11(15) . . ?
N1C Ni1C N4C 77.63(15) . . ?
N1C Ni1C N7C 98.58(15) . . ?
N1C Ni1C N8C 105.95(15) . . ?
N2C Ni1C N7C 92.68(14) . . ?
N2C Ni1C N8C 94.64(15) . . ?
N4C Ni1C N2C 155.29(15) . . ?
N4C Ni1C N7C 95.49(14) . . ?
N4C Ni1C N8C 87.54(15) . . ?
N6C Ni1C N1C 176.16(15) . . ?
N6C Ni1C N2C 101.57(15) . . ?
N6C Ni1C N4C 102.95(15) . . ?
N6C Ni1C N7C 77.60(15) . . ?
N6C Ni1C N8C 77.89(15) . . ?
N8C Ni1C N7C 155.36(15) . . ?
C1C N1C Ni1C 119.3(3) . . ?
C1C N1C C5C 121.4(4) . . ?
C5C N1C Ni1C 119.1(3) . . ?
C6C N2C Ni1C 112.2(3) . . ?
C6C N2C C13C 106.1(4) . . ?
C13C N2C Ni1C 141.4(3) . . ?
C6C N3C C7C 128.7(4) . . ?
C6C N3C C8C 106.5(4) . . ?
C8C N3C C7C 124.7(4) . . ?
C14C N4C Ni1C 113.1(3) . . ?
C14C N4C C21C 106.3(4) . . ?
C21C N4C Ni1C 140.6(3) . . ?
C14C N5C C15C 128.6(4) . . ?
C14C N5C C16C 106.4(4) . . ?
C16C N5C C15C 124.8(4) . . ?
C22C N6C Ni1C 119.6(3) . . ?
C26C N6C Ni1C 119.6(3) . . ?
C26C N6C C22C 120.7(4) . . ?
C35C N7C Ni1C 112.7(3) . . ?
C35C N7C C42C 106.2(4) . . ?
C42C N7C Ni1C 141.0(3) . . ?
C27C N8C Ni1C 111.7(3) . . ?
C27C N8C C34C 105.7(4) . . ?
C34C N8C Ni1C 139.5(3) . . ?
C35C N9C C36C 128.5(4) . . ?
C35C N9C C37C 106.8(4) . . ?
C37C N9C C36C 124.6(4) . . ?
C27C N10C C28C 128.0(4) . . ?
C27C N10C C29C 106.5(4) . . ?
C29C N10C C28C 125.5(4) . . ?
N1C C1C C2C 121.0(4) . . ?
N1C C1C C14C 110.7(4) . . ?
C2C C1C C14C 128.1(4) . . ?
C1C C2C H2C 121.3 . . ?
C3C C2C C1C 117.4(4) . . ?
C3C C2C H2C 121.3 . . ?
C2C C3C H3C 119.3 . . ?
C4C C3C C2C 121.3(5) . . ?
C4C C3C H3C 119.3 . . ?
C3C C4C H4C 121.1 . . ?
C3C C4C C5C 117.9(5) . . ?
C5C C4C H4C 121.1 . . ?
N1C C5C C4C 120.9(4) . . ?
N1C C5C C6C 110.2(4) . . ?
C4C C5C C6C 128.8(4) . . ?
N2C C6C N3C 112.1(4) . . ?
N2C C6C C5C 119.8(4) . . ?
N3C C6C C5C 128.0(4) . . ?
N3C C7C H7CA 109.5 . . ?
N3C C7C H7CB 109.5 . . ?
N3C C7C H7CC 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
N3C C8C C9C 131.8(5) . . ?
N3C C8C C13C 106.3(4) . . ?
C13C C8C C9C 121.9(5) . . ?
C8C C9C H9C 121.8 . . ?
C10C C9C C8C 116.5(5) . . ?
C10C C9C H9C 121.8 . . ?
C9C C10C H10C 119.0 . . ?
C9C C10C C11C 121.9(5) . . ?
C11C C10C H10C 119.0 . . ?
C10C C11C H11C 119.1 . . ?
C12C C11C C10C 121.8(5) . . ?
C12C C11C H11C 119.1 . . ?
C11C C12C H12C 121.4 . . ?
C11C C12C C13C 117.2(5) . . ?
C13C C12C H12C 121.4 . . ?
N2C C13C C8C 108.9(4) . . ?
N2C C13C C12C 130.4(4) . . ?
C12C C13C C8C 120.7(4) . . ?
N4C C14C N5C 112.3(4) . . ?
N4C C14C C1C 118.6(4) . . ?
N5C C14C C1C 128.5(4) . . ?
N5C C15C H15G 109.5 . . ?
N5C C15C H15H 109.5 . . ?
N5C C15C H15I 109.5 . . ?
H15G C15C H15H 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
N5C C16C C21C 106.0(4) . . ?
C17C C16C N5C 132.0(4) . . ?
C17C C16C C21C 121.9(4) . . ?
C16C C17C H17C 121.8 . . ?
C18C C17C C16C 116.4(4) . . ?
C18C C17C H17C 121.8 . . ?
C17C C18C H18C 118.6 . . ?
C17C C18C C19C 122.9(5) . . ?
C19C C18C H18C 118.6 . . ?
C18C C19C H19C 119.8 . . ?
C20C C19C C18C 120.4(5) . . ?
C20C C19C H19C 119.8 . . ?
C19C C20C H20C 121.1 . . ?
C19C C20C C21C 117.7(4) . . ?
C21C C20C H20C 121.1 . . ?
N4C C21C C16C 108.9(4) . . ?
N4C C21C C20C 130.5(4) . . ?
C20C C21C C16C 120.6(4) . . ?
N6C C22C C23C 120.8(4) . . ?
N6C C22C C35C 109.5(4) . . ?
C23C C22C C35C 129.6(4) . . ?
C22C C23C H23C 121.0 . . ?
C22C C23C C24C 118.1(5) . . ?
C24C C23C H23C 121.0 . . ?
C23C C24C H24C 119.5 . . ?
C25C C24C C23C 121.1(5) . . ?
C25C C24C H24C 119.5 . . ?
C24C C25C H25C 120.8 . . ?
C24C C25C C26C 118.4(5) . . ?
C26C C25C H25C 120.8 . . ?
N6C C26C C25C 120.9(4) . . ?
N6C C26C C27C 110.1(4) . . ?
C25C C26C C27C 129.0(4) . . ?
N8C C27C N10C 112.5(4) . . ?
N8C C27C C26C 118.9(4) . . ?
N10C C27C C26C 128.5(4) . . ?
N10C C28C H28G 109.5 . . ?
N10C C28C H28H 109.5 . . ?
N10C C28C H28I 109.5 . . ?
H28G C28C H28H 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
N10C C29C C30C 131.4(5) . . ?
N10C C29C C34C 106.4(4) . . ?
C30C C29C C34C 122.1(5) . . ?
C29C C30C H30C 121.9 . . ?
C31C C30C C29C 116.3(5) . . ?
C31C C30C H30C 121.9 . . ?
C30C C31C H31C 118.9 . . ?
C30C C31C C32C 122.2(5) . . ?
C32C C31C H31C 118.9 . . ?
C31C C32C H32C 119.0 . . ?
C33C C32C C31C 121.9(5) . . ?
C33C C32C H32C 119.0 . . ?
C32C C33C H33C 121.5 . . ?
C32C C33C C34C 117.0(5) . . ?
C34C C33C H33C 121.5 . . ?
N8C C34C C29C 108.9(4) . . ?
N8C C34C C33C 130.6(5) . . ?
C29C C34C C33C 120.5(4) . . ?
N7C C35C N9C 112.3(4) . . ?
N7C C35C C22C 119.6(4) . . ?
N9C C35C C22C 127.8(4) . . ?
N9C C36C H36G 109.5 . . ?
N9C C36C H36H 109.5 . . ?
N9C C36C H36I 109.5 . . ?
H36G C36C H36H 109.5 . . ?
H36G C36C H36I 109.5 . . ?
H36H C36C H36I 109.5 . . ?
N9C C37C C38C 132.2(5) . . ?
N9C C37C C42C 106.1(4) . . ?
C38C C37C C42C 121.7(5) . . ?
C37C C38C H38C 121.3 . . ?
C39C C38C C37C 117.4(5) . . ?
C39C C38C H38C 121.3 . . ?
C38C C39C H39C 119.4 . . ?
C38C C39C C40C 121.3(5) . . ?
C40C C39C H39C 119.4 . . ?
C39C C40C H40C 119.2 . . ?
C41C C40C C39C 121.6(5) . . ?
C41C C40C H40C 119.2 . . ?
C40C C41C H41C 121.0 . . ?
C40C C41C C42C 118.0(5) . . ?
C42C C41C H41C 121.0 . . ?
N7C C42C C37C 108.6(4) . . ?
N7C C42C C41C 131.3(4) . . ?
C41C C42C C37C 120.1(4) . . ?
N1D Ni1D N2D 77.63(16) . . ?
N1D Ni1D N4D 77.93(15) . . ?
N1D Ni1D N7D 101.47(15) . . ?
N1D Ni1D N8D 102.93(15) . . ?
N4D Ni1D N2D 155.19(15) . . ?
N4D Ni1D N7D 92.79(15) . . ?
N6D Ni1D N1D 178.07(16) . . ?
N6D Ni1D N2D 100.63(15) . . ?
N6D Ni1D N4D 103.87(15) . . ?
N6D Ni1D N7D 77.82(15) . . ?
N6D Ni1D N8D 77.90(15) . . ?
N7D Ni1D N2D 96.15(15) . . ?
N8D Ni1D N2D 92.05(15) . . ?
N8D Ni1D N4D 89.28(15) . . ?
N8D Ni1D N7D 155.41(15) . . ?
C1D N1D Ni1D 119.2(3) . . ?
C1D N1D C5D 121.2(4) . . ?
C5D N1D Ni1D 119.6(3) . . ?
C6D N2D Ni1D 112.9(3) . . ?
C6D N2D C13D 105.6(4) . . ?
C13D N2D Ni1D 141.4(3) . . ?
C6D N3D C7D 128.2(4) . . ?
C6D N3D C8D 106.8(4) . . ?
C8D N3D C7D 125.0(4) . . ?
C14D N4D Ni1D 113.6(3) . . ?
C14D N4D C21D 105.6(4) . . ?
C21D N4D Ni1D 140.1(3) . . ?
C14D N5D C15D 128.8(5) . . ?
C14D N5D C16D 106.0(4) . . ?
C16D N5D C15D 125.0(4) . . ?
C22D N6D Ni1D 120.1(3) . . ?
C26D N6D Ni1D 118.9(3) . . ?
C26D N6D C22D 120.9(4) . . ?
C35D N7D Ni1D 113.0(3) . . ?
C35D N7D C42D 106.6(4) . . ?
C42D N7D Ni1D 140.4(3) . . ?
C27D N8D Ni1D 113.8(3) . . ?
C27D N8D C34D 106.5(4) . . ?
C34D N8D Ni1D 139.7(3) . . ?
C35D N9D C36D 128.7(4) . . ?
C35D N9D C37D 106.5(4) . . ?
C37D N9D C36D 124.7(4) . . ?
C27D N10D C28D 128.0(4) . . ?
C27D N10D C29D 107.1(4) . . ?
C29D N10D C28D 124.8(4) . . ?
N1D C1D C2D 120.3(5) . . ?
N1D C1D C14D 110.6(4) . . ?
C2D C1D C14D 129.1(5) . . ?
C1D C2D H2D 120.9 . . ?
C3D C2D C1D 118.2(5) . . ?
C3D C2D H2D 120.9 . . ?
C2D C3D H3D 119.2 . . ?
C2D C3D C4D 121.6(5) . . ?
C4D C3D H3D 119.2 . . ?
C3D C4D H4D 121.1 . . ?
C3D C4D C5D 117.8(5) . . ?
C5D C4D H4D 121.1 . . ?
N1D C5D C4D 120.8(5) . . ?
N1D C5D C6D 110.6(4) . . ?
C4D C5D C6D 128.6(5) . . ?
N2D C6D N3D 112.2(4) . . ?
N2D C6D C5D 118.9(4) . . ?
N3D C6D C5D 128.6(4) . . ?
N3D C7D H7DA 109.5 . . ?
N3D C7D H7DB 109.5 . . ?
N3D C7D H7DC 109.5 . . ?
H7DA C7D H7DB 109.5 . . ?
H7DA C7D H7DC 109.5 . . ?
H7DB C7D H7DC 109.5 . . ?
N3D C8D C9D 131.9(5) . . ?
N3D C8D C13D 106.9(4) . . ?
C13D C8D C9D 121.2(5) . . ?
C8D C9D H9D 121.3 . . ?
C10D C9D C8D 117.5(5) . . ?
C10D C9D H9D 121.3 . . ?
C9D C10D H10D 119.6 . . ?
C9D C10D C11D 120.8(5) . . ?
C11D C10D H10D 119.6 . . ?
C10D C11D H11D 119.1 . . ?
C12D C11D C10D 121.8(5) . . ?
C12D C11D H11D 119.1 . . ?
C11D C12D H12D 121.0 . . ?
C11D C12D C13D 118.0(5) . . ?
C13D C12D H12D 121.0 . . ?
N2D C13D C8D 108.4(4) . . ?
N2D C13D C12D 130.9(5) . . ?
C12D C13D C8D 120.7(4) . . ?
N4D C14D N5D 112.8(4) . . ?
N4D C14D C1D 118.3(4) . . ?
N5D C14D C1D 128.8(5) . . ?
N5D C15D H15J 109.5 . . ?
N5D C15D H15K 109.5 . . ?
N5D C15D H15L 109.5 . . ?
H15J C15D H15K 109.5 . . ?
H15J C15D H15L 109.5 . . ?
H15K C15D H15L 109.5 . . ?
N5D C16D C17D 131.1(5) . . ?
N5D C16D C21D 106.5(4) . . ?
C21D C16D C17D 122.4(5) . . ?
C16D C17D H17D 121.9 . . ?
C18D C17D C16D 116.2(5) . . ?
C18D C17D H17D 121.9 . . ?
C17D C18D H18D 118.7 . . ?
C17D C18D C19D 122.7(5) . . ?
C19D C18D H18D 118.7 . . ?
C18D C19D H19D 119.5 . . ?
C20D C19D C18D 120.9(5) . . ?
C20D C19D H19D 119.5 . . ?
C19D C20D H20D 121.6 . . ?
C19D C20D C21D 116.9(5) . . ?
C21D C20D H20D 121.6 . . ?
N4D C21D C16D 109.1(4) . . ?
N4D C21D C20D 130.0(5) . . ?
C16D C21D C20D 121.0(5) . . ?
N6D C22D C23D 121.5(5) . . ?
N6D C22D C35D 109.5(4) . . ?
C23D C22D C35D 129.0(4) . . ?
C22D C23D H23D 121.2 . . ?
C22D C23D C24D 117.6(5) . . ?
C24D C23D H23D 121.2 . . ?
C23D C24D H24D 119.0 . . ?
C23D C24D C25D 122.0(5) . . ?
C25D C24D H24D 119.0 . . ?
C24D C25D H25D 121.4 . . ?
C24D C25D C26D 117.2(5) . . ?
C26D C25D H25D 121.4 . . ?
N6D C26D C25D 120.8(4) . . ?
N6D C26D C27D 110.6(4) . . ?
C25D C26D C27D 128.6(4) . . ?
N8D C27D N10D 111.6(4) . . ?
N8D C27D C26D 118.6(4) . . ?
N10D C27D C26D 129.5(4) . . ?
N10D C28D H28J 109.5 . . ?
N10D C28D H28K 109.5 . . ?
N10D C28D H28L 109.5 . . ?
H28J C28D H28K 109.5 . . ?
H28J C28D H28L 109.5 . . ?
H28K C28D H28L 109.5 . . ?
N10D C29D C30D 131.9(5) . . ?
N10D C29D C34D 106.4(4) . . ?
C30D C29D C34D 121.6(5) . . ?
C29D C30D H30D 122.0 . . ?
C31D C30D C29D 115.9(5) . . ?
C31D C30D H30D 122.0 . . ?
C30D C31D H31D 118.4 . . ?
C30D C31D C32D 123.2(5) . . ?
C32D C31D H31D 118.4 . . ?
C31D C32D H32D 119.3 . . ?
C33D C32D C31D 121.3(5) . . ?
C33D C32D H32D 119.3 . . ?
C32D C33D H33D 121.6 . . ?
C32D C33D C34D 116.7(5) . . ?
C34D C33D H33D 121.6 . . ?
N8D C34D C29D 108.3(4) . . ?
N8D C34D C33D 130.4(4) . . ?
C33D C34D C29D 121.2(4) . . ?
N7D C35D N9D 111.7(4) . . ?
N7D C35D C22D 119.6(4) . . ?
N9D C35D C22D 128.7(4) . . ?
N9D C36D H36J 109.5 . . ?
N9D C36D H36K 109.5 . . ?
N9D C36D H36L 109.5 . . ?
H36J C36D H36K 109.5 . . ?
H36J C36D H36L 109.5 . . ?
H36K C36D H36L 109.5 . . ?
N9D C37D C38D 131.8(5) . . ?
N9D C37D C42D 106.6(4) . . ?
C38D C37D C42D 121.7(5) . . ?
C37D C38D H38D 121.4 . . ?
C39D C38D C37D 117.3(5) . . ?
C39D C38D H38D 121.4 . . ?
C38D C39D H39D 119.0 . . ?
C38D C39D C40D 121.9(5) . . ?
C40D C39D H39D 119.0 . . ?
C39D C40D H40D 119.3 . . ?
C41D C40D C39D 121.3(5) . . ?
C41D C40D H40D 119.3 . . ?
C40D C41D H41D 121.2 . . ?
C40D C41D C42D 117.6(5) . . ?
C42D C41D H41D 121.2 . . ?
N7D C42D C37D 108.6(4) . . ?
N7D C42D C41D 131.3(5) . . ?
C41D C42D C37D 120.1(5) . . ?
O1S Cl1S O2S 110.3(3) . . ?
O1S Cl1S O3S 111.4(3) . . ?
O1S Cl1S O4S 109.7(4) . . ?
O2S Cl1S O3S 108.4(3) . . ?
O4S Cl1S O2S 108.7(3) . . ?
O4S Cl1S O3S 108.2(4) . . ?
O13S Cl4S O14S 110.2(3) . . ?
O15S Cl4S O13S 109.8(3) . . ?
O15S Cl4S O14S 108.0(3) . . ?
O15S Cl4S O16S 111.1(3) . . ?
O16S Cl4S O13S 109.8(2) . . ?
O16S Cl4S O14S 107.8(3) . . ?
O9S Cl3S O12S 106.9(3) . . ?
O10S Cl3S O9S 112.3(3) . . ?
O10S Cl3S O11S 112.9(3) . . ?
O10S Cl3S O12S 110.5(3) . . ?
O11S Cl3S O9S 109.0(3) . . ?
O11S Cl3S O12S 104.9(3) . . ?
O25S Cl7S O26S 109.1(2) . . ?
O25S Cl7S O27S 109.4(3) . . ?
O25S Cl7S O28S 110.1(3) . . ?
O27S Cl7S O26S 109.9(2) . . ?
O27S Cl7S O28S 109.2(2) . . ?
O28S Cl7S O26S 109.2(2) . . ?
O21S Cl6S O22S 106.5(4) . . ?
O21S Cl6S O23S 110.3(3) . . ?
O21S Cl6S O24S 110.3(3) . . ?
O23S Cl6S O22S 108.2(3) . . ?
O24S Cl6S O22S 109.9(3) . . ?
O24S Cl6S O23S 111.6(3) . . ?
O29S Cl8S O31T 102.8(6) . . ?
O30S Cl8S O29S 97.8(8) . . ?
O31S Cl8S O29S 123.7(8) . . ?
O31S Cl8S O30S 108.5(9) . . ?
O32S Cl8S O29S 109.4(3) . . ?
O32S Cl8S O30S 98.4(7) . . ?
O32S Cl8S O31S 114.5(7) . . ?
O32S Cl8S O31T 98.5(5) . . ?
O30T Cl8S O29S 114.8(7) . . ?
O30T Cl8S O32S 119.2(6) . . ?
O30T Cl8S O31T 109.5(9) . . ?
O18S Cl5S O17S 102.8(5) . . ?
O18S Cl5S O19T 101.6(9) . . ?
O19S Cl5S O17S 108.7(8) . . ?
O19S Cl5S O18S 113.9(4) . . ?
O19S Cl5S O20S 118.9(9) . . ?
O20S Cl5S O17S 101.3(5) . . ?
O20S Cl5S O18S 109.1(3) . . ?
O20S Cl5S O19T 93.4(9) . . ?
O17T Cl5S O18S 119.4(12) . . ?
O17T Cl5S O20S 120.5(12) . . ?
O17T Cl5S O19T 107.5(11) . . ?
O5S Cl2S O6S 110.2(3) . . ?
O5S Cl2S O7S 101.0(4) . . ?
O5S Cl2S O7T 122.1(7) . . ?
O5S Cl2S O8T 90.1(7) . . ?
O6S Cl2S O7S 101.8(4) . . ?
O6S Cl2S O8T 100.7(6) . . ?
O8S Cl2S O5S 120.1(5) . . ?
O8S Cl2S O6S 110.9(6) . . ?
O8S Cl2S O7S 110.9(8) . . ?
O7T Cl2S O6S 125.7(7) . . ?
O7T Cl2S O8T 93.2(10) . . ?
N4S C7S C8S 178.6(8) . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
N2S C3S C4S 178.6(8) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N1S C1S C2S 179.6(8) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N6S C9S C10S 179.5(6) . . ?
C9S C10S H10E 109.5 . . ?
C9S C10S H10F 109.5 . . ?
C9S C10S H10G 109.5 . . ?
H10E C10S H10F 109.5 . . ?
H10E C10S H10G 109.5 . . ?
H10F C10S H10G 109.5 . . ?
N3S C5S C6S 178.7(8) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
N7S C11S C12S 178.1(7) . . ?
C11S C12S H12E 109.5 . . ?
C11S C12S H12F 109.5 . . ?
C11S C12S H12G 109.5 . . ?
H12E C12S H12F 109.5 . . ?
H12E C12S H12G 109.5 . . ?
H12F C12S H12G 109.5 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.457 0.743 0.927 93 26 ' '
2 0.433 0.543 0.827 6 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.499(8)
2 0.501(8)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN/Et2O'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_usu_lb14
_database_code_depnum_ccdc_archive 'CCDC 1991786'
loop_
_audit_author_name
_audit_author_address
'Orion Berryman'
;Unversity of Montana
United States of America
;
_audit_update_record             
;
2020-03-20 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_audit_creation_date             2018-12-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H21 N4 Ni O2, Cl O4'
_chemical_formula_sum            'C22 H21 Cl N4 Ni O6'
_chemical_formula_weight         531.59
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.6762(12)
_cell_length_b                   13.2879(9)
_cell_length_c                   21.9128(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.405(3)
_cell_angle_gamma                90
_cell_volume                     4563.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.389
_cell_measurement_theta_min      3.066
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.5650
_exptl_absorpt_correction_T_min  0.4991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0559 before and 0.0492 after correction. The Ratio of minimum to maximum transmission is 0.8834. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            65203
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.580
_diffrn_reflns_theta_min         3.066
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6191
_reflns_number_total             7634
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (BRUKER-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (BRUKER-AXS, 2016)'
_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)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         7634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.031
_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)+(0.0324P)²+5.8754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0778
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.37809(2) 0.19117(2) 0.36027(2) 0.01077(5) Uani 1 1 d . . . . .
O1 O 0.37749(6) 0.08107(7) 0.42564(4) 0.01497(19) Uani 1 1 d . . . . .
O2 O 0.37273(7) 0.08737(7) 0.29453(4) 0.01692(19) Uani 1 1 d . . . . .
N1 N 0.37951(7) 0.29443(8) 0.42672(5) 0.01038(19) Uani 1 1 d . . . . .
N2 N 0.24746(7) 0.22520(8) 0.36787(5) 0.0124(2) Uani 1 1 d . . . . .
N3 N 0.50982(7) 0.21080(8) 0.37665(5) 0.0139(2) Uani 1 1 d . . . . .
N4 N 0.38388(7) 0.29819(8) 0.29073(5) 0.0154(2) Uani 1 1 d . . . . .
C1 C 0.45461(8) 0.31948(9) 0.45334(6) 0.0116(2) Uani 1 1 d . . . . .
C2 C 0.45804(9) 0.38342(10) 0.50343(6) 0.0139(2) Uani 1 1 d . . . . .
H2 H 0.5111 0.4008 0.5225 0.017 Uiso 1 1 calc R . . . .
C3 C 0.38176(9) 0.42132(10) 0.52491(6) 0.0151(2) Uani 1 1 d . . . . .
H3 H 0.3825 0.4655 0.5590 0.018 Uiso 1 1 calc R . . . .
C4 C 0.30444(9) 0.39513(10) 0.49690(6) 0.0141(2) Uani 1 1 d . . . . .
H4 H 0.2521 0.4208 0.5114 0.017 Uiso 1 1 calc R . . . .
C5 C 0.30589(8) 0.33016(9) 0.44697(6) 0.0117(2) Uani 1 1 d . . . . .
C6 C 0.23001(8) 0.29335(9) 0.41176(6) 0.0122(2) Uani 1 1 d . . . . .
C7 C 0.14727(9) 0.32547(10) 0.42217(6) 0.0163(2) Uani 1 1 d . . . . .
H7 H 0.1361 0.3729 0.4534 0.020 Uiso 1 1 calc R . . . .
C8 C 0.08108(9) 0.28664(11) 0.38582(7) 0.0188(3) Uani 1 1 d . . . . .
H8 H 0.0239 0.3070 0.3922 0.023 Uiso 1 1 calc R . . . .
C9 C 0.09920(9) 0.21805(11) 0.34018(7) 0.0184(3) Uani 1 1 d . . . . .
H9 H 0.0549 0.1911 0.3147 0.022 Uiso 1 1 calc R . . . .
C10 C 0.18334(9) 0.18983(10) 0.33260(6) 0.0155(2) Uani 1 1 d . . . . .
H10 H 0.1960 0.1435 0.3011 0.019 Uiso 1 1 calc R . . . .
C11 C 0.52935(8) 0.27391(10) 0.42350(6) 0.0128(2) Uani 1 1 d . . . . .
C12 C 0.61338(9) 0.29522(10) 0.44070(6) 0.0166(3) Uani 1 1 d . . . . .
H12 H 0.6259 0.3391 0.4740 0.020 Uiso 1 1 calc R . . . .
C13 C 0.67868(9) 0.25108(12) 0.40825(7) 0.0216(3) Uani 1 1 d . . . . .
H13 H 0.7366 0.2641 0.4193 0.026 Uiso 1 1 calc R . . . .
C14 C 0.65863(9) 0.18800(12) 0.35964(7) 0.0226(3) Uani 1 1 d . . . . .
H14 H 0.7024 0.1579 0.3366 0.027 Uiso 1 1 calc R . . . .
C15 C 0.57352(9) 0.16966(11) 0.34537(7) 0.0188(3) Uani 1 1 d . . . . .
H15 H 0.5597 0.1262 0.3121 0.023 Uiso 1 1 calc R . . . .
C16 C 0.37750(8) -0.01299(10) 0.41515(6) 0.0148(2) Uani 1 1 d . . . . .
C17 C 0.38472(11) -0.08067(11) 0.47064(7) 0.0234(3) Uani 1 1 d . . . . .
H17A H 0.4374 -0.0650 0.4937 0.035 Uiso 1 1 calc GR . . . .
H17B H 0.3859 -0.1511 0.4575 0.035 Uiso 1 1 calc GR . . . .
H17C H 0.3356 -0.0697 0.4966 0.035 Uiso 1 1 calc GR . . . .
C18 C 0.37141(9) -0.05848(10) 0.35758(6) 0.0171(3) Uani 1 1 d . . . . .
H18 H 0.3685 -0.1299 0.3564 0.020 Uiso 1 1 calc R . . . .
C19 C 0.36930(9) -0.00732(10) 0.30153(6) 0.0154(2) Uani 1 1 d . . . . .
C20 C 0.36372(11) -0.06873(11) 0.24373(7) 0.0255(3) Uani 1 1 d . . . . .
H20A H 0.3162 -0.0442 0.2179 0.038 Uiso 1 1 calc GR . . . .
H20B H 0.3542 -0.1396 0.2540 0.038 Uiso 1 1 calc GR . . . .
H20C H 0.4171 -0.0623 0.2218 0.038 Uiso 1 1 calc GR . . . .
C21 C 0.38449(9) 0.35980(10) 0.25474(6) 0.0151(2) Uani 1 1 d . . . . .
C22 C 0.38567(11) 0.43853(11) 0.20861(7) 0.0251(3) Uani 1 1 d . . . . .
H22A H 0.4319 0.4254 0.1804 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.3949 0.5039 0.2284 0.038 Uiso 1 1 calc GR . . . .
H22C H 0.3310 0.4393 0.1860 0.038 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.38278(2) 0.58475(2) 0.35866(2) 0.01651(7) Uani 1 1 d . . . . .
O3 O 0.31164(7) 0.51832(9) 0.34819(6) 0.0322(3) Uani 1 1 d . . . . .
O4 O 0.45894(7) 0.52655(9) 0.37042(5) 0.0239(2) Uani 1 1 d . . . . .
O5 O 0.39362(9) 0.64640(11) 0.30563(6) 0.0405(3) Uani 1 1 d . . . . .
O6 O 0.36752(8) 0.64891(10) 0.41030(6) 0.0339(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.0477(9) . ?
Ni1 O2 1.9947(10) . ?
Ni1 N1 2.0004(11) . ?
Ni1 N2 2.1078(11) . ?
Ni1 N3 2.1035(12) . ?
Ni1 N4 2.0878(12) . ?
O1 C16 1.2707(16) . ?
O2 C19 1.2688(16) . ?
N1 C1 1.3429(16) . ?
N1 C5 1.3339(16) . ?
N2 C6 1.3538(17) . ?
N2 C10 1.3380(17) . ?
N3 C11 1.3549(17) . ?
N3 C15 1.3413(17) . ?
N4 C21 1.1369(18) . ?
C1 C2 1.3881(18) . ?
C1 C11 1.4847(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.3902(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.3895(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.3943(18) . ?
C5 C6 1.4847(18) . ?
C6 C7 1.3896(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3904(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.5144(19) . ?
C16 C18 1.3999(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.4035(19) . ?
C19 C20 1.5075(19) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.4553(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Cl1 O3 1.4363(12) . ?
Cl1 O4 1.4404(11) . ?
Cl1 O5 1.4352(13) . ?
Cl1 O6 1.4414(12) . ?

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
O1 Ni1 N2 94.41(4) . . ?
O1 Ni1 N3 89.46(4) . . ?
O1 Ni1 N4 176.56(4) . . ?
O2 Ni1 O1 90.59(4) . . ?
O2 Ni1 N1 178.16(4) . . ?
O2 Ni1 N2 100.46(4) . . ?
O2 Ni1 N3 103.46(4) . . ?
O2 Ni1 N4 86.89(4) . . ?
N1 Ni1 O1 88.92(4) . . ?
N1 Ni1 N2 77.81(4) . . ?
N1 Ni1 N3 78.31(4) . . ?
N1 Ni1 N4 93.68(4) . . ?
N3 Ni1 N2 155.72(4) . . ?
N4 Ni1 N2 88.36(4) . . ?
N4 Ni1 N3 88.85(4) . . ?
C16 O1 Ni1 125.18(9) . . ?
C19 O2 Ni1 126.84(9) . . ?
C1 N1 Ni1 118.70(8) . . ?
C5 N1 Ni1 119.48(9) . . ?
C5 N1 C1 121.57(11) . . ?
C6 N2 Ni1 114.40(9) . . ?
C10 N2 Ni1 126.62(9) . . ?
C10 N2 C6 118.90(12) . . ?
C11 N3 Ni1 114.12(9) . . ?
C15 N3 Ni1 127.04(10) . . ?
C15 N3 C11 118.83(12) . . ?
C21 N4 Ni1 176.32(11) . . ?
N1 C1 C2 120.79(12) . . ?
N1 C1 C11 113.61(11) . . ?
C2 C1 C11 125.60(12) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.20(12) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.53(12) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 118.10(12) . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 120.82(12) . . ?
N1 C5 C6 113.48(11) . . ?
C4 C5 C6 125.70(12) . . ?
N2 C6 C5 114.60(11) . . ?
N2 C6 C7 121.85(12) . . ?
C7 C6 C5 123.55(12) . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.55(13) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.54(13) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.46(13) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 122.66(13) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N3 C11 C1 114.84(11) . . ?
N3 C11 C12 121.76(12) . . ?
C12 C11 C1 123.39(12) . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.69(13) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.50(13) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.64(13) . . ?
C15 C14 H14 120.7 . . ?
N3 C15 C14 122.56(14) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
O1 C16 C17 116.05(12) . . ?
O1 C16 C18 125.97(12) . . ?
C18 C16 C17 117.98(12) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18 117.3 . . ?
C16 C18 C19 125.37(12) . . ?
C19 C18 H18 117.3 . . ?
O2 C19 C18 125.88(12) . . ?
O2 C19 C20 115.91(13) . . ?
C18 C19 C20 118.21(12) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 C22 179.73(17) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 Cl1 O4 109.61(7) . . ?
O3 Cl1 O6 110.23(8) . . ?
O4 Cl1 O6 109.26(7) . . ?
O5 Cl1 O3 109.17(8) . . ?
O5 Cl1 O4 109.71(8) . . ?
O5 Cl1 O6 108.85(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN, Et2O'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_usu_terpy_ni_tbutyl
_database_code_depnum_ccdc_archive 'CCDC 1992287'
loop_
_audit_author_name
_audit_author_address
'Josiah G.D. Elsberg and Amy L. Fuller'
;Utah State University, University of Hawaii Manoa
United States of America
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_audit_creation_date             2020-03-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
lisa.berreau@usu.edu
josiahelsberg@aggiemail.usu.edu
_chemical_name_common            ?
_chemical_name_systematic        '[(TERPY)NiTbutyl-diketonate]ClO4'
_chemical_formula_moiety         'C26 H32 N3 Ni O3, Cl O4'
_chemical_formula_sum            'C26 H32 Cl N3 Ni O7'
_chemical_formula_weight         592.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni1 C26 H32 Cl1 O7 N3'
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9556(2)
_cell_length_b                   11.6346(4)
_cell_length_c                   14.2457(4)
_cell_angle_alpha                110.337(3)
_cell_angle_beta                 91.439(2)
_cell_angle_gamma                113.304(3)
_cell_volume                     1395.42(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10275
_cell_measurement_temperature    102(3)
_cell_measurement_theta_max      30.3610
_cell_measurement_theta_min      2.0780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             620
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -15 5 0.1462
-7 -7 -4 0.1073
-10 0 -10 0.0928
-9 13 -14 0.1594
3 12 -1 0.1180
9 4 7 0.0823
7 0 14 0.1002
-6 -1 18 0.0955
-13 0 0 0.0889
-2 0 -18 0.0750
3 0 -19 0.0845
13 0 -6 0.1205
2 -7 20 0.1225
1 8 -20 0.1042
4 -12 17 0.1475
4 13 -10 0.1206
10 -13 11 0.1824
0 -14 0 0.1350
13 -11 -2 0.1647
0 -8 -11 0.1131
-5 -4 19 0.1111
11 0 6 0.1017
-6 3 17 0.0932
-10 14 2 0.1569
13 -4 -9 0.1290
7 -4 -16 0.1095
14 -4 0 0.1120
12 -3 9 0.1118
0 -2 19 0.1005
0 10 9 0.1086
10 -3 12 0.1048

_exptl_crystal_preparation       'See Literature'
_exptl_crystal_recrystallization_method 
'Crystallized in CH2Cl2 w one drop CH3CN and EtO2'
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.181
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.2317 -14.8035 5.1245 -0.9141 -0.0961 -0.3939
-6.9151 -7.1446 -4.2754 -0.4448 -0.0467 -0.8944
-9.6795 0.0826 -9.6316 0.0000 0.0000 -1.0000
-9.0731 12.6871 -13.5891 0.7785 0.0818 -0.6222
3.3411 12.2015 -1.0990 0.7551 0.0794 0.6508
8.5029 3.6866 7.1012 0.2321 0.0244 0.9724
6.8654 -0.2234 13.9403 -0.0888 0.2733 0.9578
-5.8676 -0.5076 18.2101 -0.3004 0.9245 0.2346
-12.5796 -0.1817 -0.0520 -0.1557 0.4792 -0.8638
-2.0760 0.3850 -17.9035 0.1978 -0.6089 -0.7682
2.5259 0.4778 -19.0237 0.2690 -0.8280 -0.4921
12.6215 0.3342 -6.5000 0.2381 -0.7327 0.6376
1.6577 -7.2624 19.8535 -0.6213 0.5594 0.5487
1.1867 8.2409 -19.5415 0.7073 -0.6368 -0.3070
3.7537 -12.3878 17.4983 -0.8665 0.2815 0.4122
3.8353 12.5585 -10.2092 0.8830 -0.2869 0.3714
10.4916 -12.9921 10.9906 -0.7507 -0.2439 0.6139
-0.1300 -13.9465 0.4661 -0.8115 -0.2637 -0.5215
12.9737 -10.8509 -1.7307 -0.4565 -0.7907 0.4079
0.1453 -8.3193 -11.1941 -0.3536 -0.6124 -0.7071
-4.8958 -3.8365 18.9721 -0.4897 0.8482 0.2017
11.2859 0.0300 5.7810 0.0681 -0.2095 0.9754
-6.3674 2.7825 16.7922 -0.1005 0.9563 0.2747
-9.5642 13.9391 2.2386 0.6686 0.7425 -0.0408
12.7851 -4.2446 -8.6760 -0.0000 -0.9179 0.3969
6.8534 -4.4053 -15.6719 -0.0000 -0.9648 -0.2631
13.7392 -3.7919 0.2813 -0.0627 -0.5967 0.8000
11.5241 -3.2749 8.7724 -0.1533 -0.1702 0.9734
-0.2929 -1.8120 19.3553 -0.3238 0.7273 0.6051
0.3552 9.8039 8.6728 0.4731 0.5255 0.7071
9.6278 -3.1685 12.3527 -0.2090 0.0444 0.9769

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25025
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.608
_diffrn_reflns_theta_min         2.268
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      102(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -23.00   0.50    3.45    --   20.00  54.00  30.00   98
  2  ω      0.00  38.00   0.50    3.45    --   20.00  54.00 150.00   76
  3  ω    -71.00  69.00   0.50    3.45    --   20.00  54.00 -30.00  280
  4  ω     75.00 110.00   0.50    3.45    --   20.00  54.00 -30.00   70
  5  ω    -72.00 -46.00   0.50    3.45    --   20.00  54.00-150.00   52
  6  ω    -28.00 110.00   0.50    3.45    --   20.00  54.00-150.00  276
  7  ω    -68.00 -40.00   0.50    3.45    --   20.00  54.00   0.00   56
  8  ω     -4.00  31.00   0.50    3.45    --   20.00  54.00   0.00   70
  9  ω     58.00  99.00   0.50    3.45    --   20.00  54.00   0.00   82
 10  ω    -72.00 -43.00   0.50    3.45    --   20.00  54.00-120.00   58
 11  ω      5.00 100.00   0.50    3.45    --   20.00  54.00-120.00  190
 12  ω    -74.00 -46.00   0.50    3.45    --   20.00  54.00 120.00   56
 13  ω     -1.00  24.00   0.50    3.45    --   20.00  54.00 120.00   50
 14  ω     35.00  60.00   0.50    3.45    --   20.00  54.00 120.00   50
 15  ω     85.00 110.00   0.50    3.45    --   20.00  54.00 120.00   50
 16  ω    -26.00  -1.00   0.50    3.45    --   20.00  54.00  60.00   50
 17  ω    -63.00 -36.00   0.50    3.45    --   20.00  54.00  54.96   54
 18  ω     -5.00  20.00   0.50    3.45    --   20.00  54.00  54.96   50
 19  ω     52.00  78.00   0.50    3.45    --   20.00  54.00  54.96   52
 20  ω    -64.00  82.00   0.50    3.45    --   20.00  54.00 -90.00  292
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0115902000
_diffrn_orient_matrix_UB_12      0.0577074000
_diffrn_orient_matrix_UB_13      -0.0111528000
_diffrn_orient_matrix_UB_21      -0.0385521000
_diffrn_orient_matrix_UB_22      0.0205665000
_diffrn_orient_matrix_UB_23      0.0389200000
_diffrn_orient_matrix_UB_31      0.0679687000
_diffrn_orient_matrix_UB_32      0.0379539000
_diffrn_orient_matrix_UB_33      0.0358436000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6744
_reflns_number_total             8096
_reflns_odcompleteness_completeness 99.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         8096
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+0.5155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C21(H21)
2.b Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C24(H24a,H24b,
 H24c), C25(H25a,H25b,H25c), C26(H26a,H26b,H26c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.78624(2) 0.56368(2) 0.71529(2) 0.01092(5) Uani 1 1 d . . . . .
O1 O 0.90305(12) 0.64117(11) 0.85660(8) 0.0153(2) Uani 1 1 d . . . . .
O2 O 0.66573(11) 0.66561(10) 0.76239(8) 0.0141(2) Uani 1 1 d . . . . .
O7 O 0.66416(12) 0.49864(11) 0.56619(8) 0.0137(2) Uani 1 1 d . . . . .
H7A H 0.659(2) 0.565(2) 0.5647(14) 0.020 Uiso 1 1 d . U . . .
H7B H 0.584(2) 0.442(2) 0.5550(14) 0.020 Uiso 1 1 d . U . . .
N1 N 0.89600(13) 0.44958(12) 0.66529(9) 0.0118(2) Uani 1 1 d . . . . .
N2 N 0.96638(13) 0.69136(12) 0.67176(9) 0.0124(2) Uani 1 1 d . . . . .
N3 N 0.64810(14) 0.38339(12) 0.73151(9) 0.0136(2) Uani 1 1 d . . . . .
C1 C 0.84382(16) 0.32634(14) 0.66986(11) 0.0129(3) Uani 1 1 d . . . . .
C2 C 0.92204(17) 0.24745(15) 0.64140(11) 0.0163(3) Uani 1 1 d . . . . .
H2 H 0.886311 0.162034 0.644252 0.020 Uiso 1 1 calc R U . . .
C3 C 1.05496(17) 0.29970(16) 0.60861(11) 0.0176(3) Uani 1 1 d . . . . .
H3 H 1.109334 0.248918 0.589502 0.021 Uiso 1 1 calc R U . . .
C4 C 1.10726(17) 0.42697(15) 0.60414(11) 0.0159(3) Uani 1 1 d . . . . .
H4 H 1.195746 0.461953 0.581688 0.019 Uiso 1 1 calc R U . . .
C5 C 1.02402(16) 0.50098(14) 0.63408(10) 0.0123(3) Uani 1 1 d . . . . .
C6 C 1.06346(16) 0.63930(14) 0.63606(10) 0.0126(3) Uani 1 1 d . . . . .
C7 C 1.18834(16) 0.71055(15) 0.60334(11) 0.0155(3) Uani 1 1 d . . . . .
H7 H 1.254314 0.673517 0.579653 0.019 Uiso 1 1 calc R U . . .
C8 C 1.21265(17) 0.83799(16) 0.60671(11) 0.0179(3) Uani 1 1 d . . . . .
H8 H 1.294924 0.887182 0.584613 0.021 Uiso 1 1 calc R U . . .
C9 C 1.11349(17) 0.89135(16) 0.64323(12) 0.0174(3) Uani 1 1 d . . . . .
H9 H 1.128263 0.976745 0.646263 0.021 Uiso 1 1 calc R U . . .
C10 C 0.99167(17) 0.81496(15) 0.67521(11) 0.0151(3) Uani 1 1 d . . . . .
H10 H 0.925129 0.850791 0.699940 0.018 Uiso 1 1 calc R U . . .
C11 C 0.70225(16) 0.28910(14) 0.70871(11) 0.0133(3) Uani 1 1 d . . . . .
C12 C 0.63092(17) 0.16833(15) 0.72234(11) 0.0163(3) Uani 1 1 d . . . . .
H12 H 0.669562 0.104446 0.705708 0.020 Uiso 1 1 calc R U . . .
C13 C 0.50070(18) 0.14481(16) 0.76132(12) 0.0189(3) Uani 1 1 d . . . . .
H13 H 0.451173 0.064951 0.771698 0.023 Uiso 1 1 calc R U . . .
C14 C 0.44522(17) 0.24108(16) 0.78461(12) 0.0195(3) Uani 1 1 d . . . . .
H14 H 0.358042 0.226960 0.810751 0.023 Uiso 1 1 calc R U . . .
C15 C 0.52170(17) 0.35893(16) 0.76833(12) 0.0171(3) Uani 1 1 d . . . . .
H15 H 0.483940 0.423382 0.783503 0.021 Uiso 1 1 calc R U . . .
C16 C 0.87534(16) 0.71187(14) 0.93656(11) 0.0130(3) Uani 1 1 d . . . . .
C17 C 0.97287(18) 0.74656(16) 1.03681(11) 0.0178(3) Uani 1 1 d . . . . .
C18 C 1.1248(2) 0.7515(2) 1.01629(14) 0.0307(4) Uani 1 1 d . . . . .
H18A H 1.111251 0.666362 0.964818 0.046 Uiso 1 1 calc R U . . .
H18B H 1.183962 0.768000 1.077904 0.046 Uiso 1 1 calc R U . . .
H18C H 1.174571 0.823297 0.993264 0.046 Uiso 1 1 calc R U . . .
C19 C 0.99749(19) 0.88304(18) 1.11996(12) 0.0245(4) Uani 1 1 d . . . . .
H19A H 1.037045 0.953416 1.094174 0.037 Uiso 1 1 calc R U . . .
H19B H 1.066494 0.903372 1.178149 0.037 Uiso 1 1 calc R U . . .
H19C H 0.904334 0.877720 1.139570 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8918(2) 0.6313(2) 1.07268(14) 0.0342(4) Uani 1 1 d . . . . .
H20A H 0.798204 0.630750 1.087755 0.051 Uiso 1 1 calc R U . . .
H20B H 0.951901 0.645005 1.132867 0.051 Uiso 1 1 calc R U . . .
H20C H 0.874695 0.545903 1.019882 0.051 Uiso 1 1 calc R U . . .
C21 C 0.75918(17) 0.75257(16) 0.93932(11) 0.0174(3) Uani 1 1 d . . . . .
H21 H 0.746957 0.801273 1.003155 0.021 Uiso 1 1 calc R U . . .
C22 C 0.66098(16) 0.72645(14) 0.85506(11) 0.0123(3) Uani 1 1 d . . . . .
C23 C 0.53240(16) 0.76942(15) 0.86893(11) 0.0144(3) Uani 1 1 d . . . . .
C24 C 0.5461(2) 0.86090(19) 0.81061(14) 0.0254(4) Uani 1 1 d . . . . .
H24A H 0.637151 0.942477 0.839971 0.038 Uiso 1 1 calc R U . . .
H24B H 0.463169 0.883783 0.814882 0.038 Uiso 1 1 calc R U . . .
H24C H 0.546608 0.813773 0.740427 0.038 Uiso 1 1 calc R U . . .
C25 C 0.5294(2) 0.84368(19) 0.98014(12) 0.0253(4) Uani 1 1 d . . . . .
H25A H 0.517777 0.785381 1.016256 0.038 Uiso 1 1 calc R U . . .
H25B H 0.447578 0.868006 0.983483 0.038 Uiso 1 1 calc R U . . .
H25C H 0.621095 0.924375 1.010636 0.038 Uiso 1 1 calc R U . . .
C26 C 0.38590(18) 0.64045(18) 0.82210(15) 0.0266(4) Uani 1 1 d . . . . .
H26A H 0.387251 0.591543 0.752496 0.040 Uiso 1 1 calc R U . . .
H26B H 0.304140 0.664838 0.824536 0.040 Uiso 1 1 calc R U . . .
H26C H 0.374525 0.584160 0.859915 0.040 Uiso 1 1 calc R U . . .
Cl1 Cl 0.34196(4) 0.16538(3) 0.47535(3) 0.01395(7) Uani 1 1 d . . . . .
O3 O 0.35837(13) 0.30438(11) 0.50346(9) 0.0201(2) Uani 1 1 d . . . . .
O4 O 0.48690(13) 0.16786(13) 0.47643(11) 0.0324(3) Uani 1 1 d . . . . .
O5 O 0.25212(14) 0.08307(12) 0.37513(9) 0.0237(3) Uani 1 1 d . . . . .
O6 O 0.27086(15) 0.11416(13) 0.54740(10) 0.0299(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.0023(10) . ?
Ni1 O2 1.9772(10) . ?
Ni1 O7 2.1416(11) . ?
Ni1 N1 1.9982(12) . ?
Ni1 N2 2.0966(12) . ?
Ni1 N3 2.1012(12) . ?
O1 C16 1.2626(17) . ?
O2 C22 1.2752(16) . ?
O7 H7A 0.80(2) . ?
O7 H7B 0.77(2) . ?
N1 C1 1.3443(18) . ?
N1 C5 1.3379(18) . ?
N2 C6 1.3540(18) . ?
N2 C10 1.3407(18) . ?
N3 C11 1.3522(18) . ?
N3 C15 1.3391(18) . ?
C1 C2 1.3913(19) . ?
C1 C11 1.4843(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.3919(19) . ?
C5 C6 1.488(2) . ?
C6 C7 1.390(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.538(2) . ?
C16 C21 1.409(2) . ?
C17 C18 1.530(2) . ?
C17 C19 1.534(2) . ?
C17 C20 1.534(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.393(2) . ?
C22 C23 1.5421(19) . ?
C23 C24 1.532(2) . ?
C23 C25 1.526(2) . ?
C23 C26 1.532(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Cl1 O3 1.4628(11) . ?
Cl1 O4 1.4313(12) . ?
Cl1 O5 1.4364(12) . ?
Cl1 O6 1.4276(12) . ?

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
O1 Ni1 O7 174.93(4) . . ?
O1 Ni1 N2 90.88(5) . . ?
O1 Ni1 N3 91.52(5) . . ?
O2 Ni1 O1 91.33(4) . . ?
O2 Ni1 O7 85.19(4) . . ?
O2 Ni1 N1 176.30(5) . . ?
O2 Ni1 N2 105.13(5) . . ?
O2 Ni1 N3 98.43(5) . . ?
N1 Ni1 O1 90.31(4) . . ?
N1 Ni1 O7 93.38(4) . . ?
N1 Ni1 N2 78.16(5) . . ?
N1 Ni1 N3 78.21(5) . . ?
N2 Ni1 O7 86.49(4) . . ?
N2 Ni1 N3 156.26(5) . . ?
N3 Ni1 O7 92.63(5) . . ?
C16 O1 Ni1 125.89(9) . . ?
C22 O2 Ni1 125.70(9) . . ?
Ni1 O7 H7A 104.9(14) . . ?
Ni1 O7 H7B 114.1(14) . . ?
H7A O7 H7B 108.2(19) . . ?
C1 N1 Ni1 118.95(9) . . ?
C5 N1 Ni1 119.20(10) . . ?
C5 N1 C1 121.72(12) . . ?
C6 N2 Ni1 114.57(9) . . ?
C10 N2 Ni1 126.59(10) . . ?
C10 N2 C6 118.84(12) . . ?
C11 N3 Ni1 114.36(9) . . ?
C15 N3 Ni1 126.67(10) . . ?
C15 N3 C11 118.77(13) . . ?
N1 C1 C2 120.54(13) . . ?
N1 C1 C11 113.51(12) . . ?
C2 C1 C11 125.94(13) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.23(14) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.58(13) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.35(14) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 120.58(13) . . ?
N1 C5 C6 113.46(12) . . ?
C4 C5 C6 125.96(13) . . ?
N2 C6 C5 114.53(12) . . ?
N2 C6 C7 121.85(13) . . ?
C7 C6 C5 123.62(13) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.71(14) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.49(14) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.71(14) . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 122.39(14) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N3 C11 C1 114.76(12) . . ?
N3 C11 C12 122.01(13) . . ?
C12 C11 C1 123.23(13) . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.60(14) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.44(14) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.84(14) . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 122.34(14) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
O1 C16 C17 115.40(12) . . ?
O1 C16 C21 124.82(13) . . ?
C21 C16 C17 119.68(13) . . ?
C18 C17 C16 109.25(13) . . ?
C18 C17 C19 108.51(14) . . ?
C18 C17 C20 109.87(15) . . ?
C19 C17 C16 113.20(13) . . ?
C20 C17 C16 106.25(13) . . ?
C20 C17 C19 109.73(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21 117.0 . . ?
C22 C21 C16 125.90(14) . . ?
C22 C21 H21 117.0 . . ?
O2 C22 C21 125.03(13) . . ?
O2 C22 C23 114.25(12) . . ?
C21 C22 C23 120.71(12) . . ?
C24 C23 C22 108.49(12) . . ?
C24 C23 C26 108.93(14) . . ?
C25 C23 C22 113.62(12) . . ?
C25 C23 C24 109.43(13) . . ?
C25 C23 C26 108.59(13) . . ?
C26 C23 C22 107.70(12) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 Cl1 O3 108.48(7) . . ?
O4 Cl1 O5 110.25(8) . . ?
O5 Cl1 O3 108.94(7) . . ?
O6 Cl1 O3 108.66(7) . . ?
O6 Cl1 O4 110.59(8) . . ?
O6 Cl1 O5 109.87(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7A O3 0.80(2) 2.12(2) 2.8747(15) 156.2(18) 2_666 yes
O7 H7B Cl1 0.77(2) 2.94(2) 3.6689(12) 157.4(18) . yes
O7 H7B O3 0.77(2) 2.10(2) 2.8619(16) 168.6(19) . yes
C2 H2 O5 0.93 2.54 3.4531(19) 168.8 2_656 yes
C4 H4 O7 0.93 2.63 3.4632(18) 149.8 2_766 yes
C9 H9 O6 0.93 2.53 3.2236(19) 131.2 1_665 yes
C10 H10 O5 0.93 2.53 3.2549(19) 135.0 2_666 yes
C12 H12 O5 0.93 2.52 3.4339(19) 168.5 2_656 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C16 C17 174.00(10) . . . . ?
Ni1 O1 C16 C21 -2.4(2) . . . . ?
Ni1 O2 C22 C21 12.2(2) . . . . ?
Ni1 O2 C22 C23 -166.81(9) . . . . ?
Ni1 N1 C1 C2 -176.17(11) . . . . ?
Ni1 N1 C1 C11 2.77(16) . . . . ?
Ni1 N1 C5 C4 176.44(11) . . . . ?
Ni1 N1 C5 C6 -3.26(16) . . . . ?
Ni1 N2 C6 C5 0.16(15) . . . . ?
Ni1 N2 C6 C7 179.55(11) . . . . ?
Ni1 N2 C10 C9 -179.05(11) . . . . ?
Ni1 N3 C11 C1 -3.94(15) . . . . ?
Ni1 N3 C11 C12 175.20(11) . . . . ?
Ni1 N3 C15 C14 -174.04(12) . . . . ?
O1 C16 C17 C18 28.60(19) . . . . ?
O1 C16 C17 C19 149.63(14) . . . . ?
O1 C16 C17 C20 -89.87(16) . . . . ?
O1 C16 C21 C22 -2.7(3) . . . . ?
O2 C22 C23 C24 -57.32(17) . . . . ?
O2 C22 C23 C25 -179.25(13) . . . . ?
O2 C22 C23 C26 60.43(16) . . . . ?
N1 C1 C2 C3 0.2(2) . . . . ?
N1 C1 C11 N3 0.95(18) . . . . ?
N1 C1 C11 C12 -178.16(13) . . . . ?
N1 C5 C6 N2 1.91(18) . . . . ?
N1 C5 C6 C7 -177.47(13) . . . . ?
N2 C6 C7 C8 -0.6(2) . . . . ?
N3 C11 C12 C13 -0.5(2) . . . . ?
C1 N1 C5 C4 0.6(2) . . . . ?
C1 N1 C5 C6 -179.09(12) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C1 C11 C12 C13 178.56(13) . . . . ?
C2 C1 C11 N3 179.83(14) . . . . ?
C2 C1 C11 C12 0.7(2) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C3 C4 C5 N1 -0.7(2) . . . . ?
C3 C4 C5 C6 178.95(14) . . . . ?
C4 C5 C6 N2 -177.77(14) . . . . ?
C4 C5 C6 C7 2.8(2) . . . . ?
C5 N1 C1 C2 -0.3(2) . . . . ?
C5 N1 C1 C11 178.60(12) . . . . ?
C5 C6 C7 C8 178.72(13) . . . . ?
C6 N2 C10 C9 0.2(2) . . . . ?
C6 C7 C8 C9 0.6(2) . . . . ?
C7 C8 C9 C10 -0.2(2) . . . . ?
C8 C9 C10 N2 -0.2(2) . . . . ?
C10 N2 C6 C5 -179.18(12) . . . . ?
C10 N2 C6 C7 0.2(2) . . . . ?
C11 N3 C15 C14 0.5(2) . . . . ?
C11 C1 C2 C3 -178.64(14) . . . . ?
C11 C12 C13 C14 0.5(2) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C13 C14 C15 N3 -0.5(2) . . . . ?
C15 N3 C11 C1 -179.15(13) . . . . ?
C15 N3 C11 C12 0.0(2) . . . . ?
C16 C21 C22 O2 -2.7(3) . . . . ?
C16 C21 C22 C23 176.32(14) . . . . ?
C17 C16 C21 C22 -178.92(15) . . . . ?
C21 C16 C17 C18 -154.85(15) . . . . ?
C21 C16 C17 C19 -33.8(2) . . . . ?
C21 C16 C17 C20 86.68(17) . . . . ?
C21 C22 C23 C24 123.58(16) . . . . ?
C21 C22 C23 C25 1.6(2) . . . . ?
C21 C22 C23 C26 -118.67(16) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on a loop with paratone oil'
_olex2_submission_original_sample_id USU_TERPY_Ni_Tbutyl
_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 1.093
_oxdiff_exptl_absorpt_empirical_full_min 0.940
