# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 
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data_jl267_a
_database_code_depnum_ccdc_archive 'CCDC 2114520'
loop_
_audit_author_name
_audit_author_address
'D. Dawson Beattie'
;University of British Columbia
Canada
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2021-10-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H56 N3 Ni O'
_chemical_formula_sum            'C38 H56 N3 Ni O'
_chemical_formula_weight         629.56
_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'
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                   9.3273(13)
_cell_length_b                   17.223(2)
_cell_length_c                   21.432(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.644(3)
_cell_angle_gamma                90
_cell_volume                     3431.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0649 before and 0.0460 after correction. The Ratio of minimum to maximum transmission is 0.8008. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32923
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.009
_diffrn_reflns_theta_min         1.519
_diffrn_ambient_temperature      90.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6241
_reflns_number_total             8266
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         8266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.017
_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)+(0.0393P)²+1.3746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0902
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_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 0.65974(2) 0.32012(2) 0.27031(2) 0.01216(7) Uani 1 1 d . . . . .
O1 O 0.87378(14) 0.11632(7) 0.25070(6) 0.0204(3) Uani 1 1 d . . . . .
N1 N 0.73598(16) 0.22641(8) 0.23994(7) 0.0143(3) Uani 1 1 d . . . . .
N2 N 0.56917(15) 0.45479(8) 0.34299(6) 0.0117(3) Uani 1 1 d . . . . .
N3 N 0.47165(15) 0.45531(8) 0.24976(6) 0.0116(3) Uani 1 1 d . . . . .
C1 C 0.56679(17) 0.41428(10) 0.28834(7) 0.0111(3) Uani 1 1 d . . . . .
C2 C 0.47461(18) 0.51706(10) 0.33854(8) 0.0151(3) Uani 1 1 d . . . . .
H2 H 0.457089 0.552726 0.370872 0.018 Uiso 1 1 calc R U . . .
C3 C 0.41284(19) 0.51729(10) 0.28004(8) 0.0157(4) Uani 1 1 d . . . . .
H3 H 0.342647 0.552848 0.262688 0.019 Uiso 1 1 calc R U . . .
C4 C 0.43215(18) 0.43522(10) 0.18553(8) 0.0127(3) Uani 1 1 d . . . . .
C5 C 0.30272(19) 0.39668(10) 0.17135(8) 0.0165(4) Uani 1 1 d . . . . .
C6 C 0.2654(2) 0.37846(11) 0.10874(9) 0.0223(4) Uani 1 1 d . . . . .
H6 H 0.177146 0.352512 0.097523 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3543(2) 0.39750(12) 0.06309(9) 0.0253(4) Uani 1 1 d . . . . .
H7 H 0.327339 0.384374 0.020705 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4825(2) 0.43553(11) 0.07825(8) 0.0216(4) Uani 1 1 d . . . . .
H8 H 0.542654 0.448323 0.046037 0.026 Uiso 1 1 calc R U . . .
C9 C 0.52545(19) 0.45549(10) 0.13975(8) 0.0155(4) Uani 1 1 d . . . . .
C10 C 0.66677(19) 0.49659(11) 0.15692(9) 0.0188(4) Uani 1 1 d . . . . .
H10 H 0.712660 0.471091 0.195431 0.023 Uiso 1 1 calc R U . . .
C11 C 0.6456(2) 0.58242(12) 0.17224(12) 0.0342(5) Uani 1 1 d . . . . .
H11A H 0.609558 0.610118 0.134215 0.051 Uiso 1 1 calc R U . . .
H11B H 0.737725 0.604932 0.188403 0.051 Uiso 1 1 calc R U . . .
H11C H 0.575984 0.587168 0.203907 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7713(2) 0.48986(12) 0.10603(9) 0.0246(4) Uani 1 1 d . . . . .
H12A H 0.781049 0.435205 0.094372 0.037 Uiso 1 1 calc R U . . .
H12B H 0.865423 0.510278 0.121768 0.037 Uiso 1 1 calc R U . . .
H12C H 0.734563 0.519763 0.069247 0.037 Uiso 1 1 calc R U . . .
C13 C 0.20384(19) 0.37320(11) 0.22099(9) 0.0199(4) Uani 1 1 d . . . . .
H13 H 0.246043 0.393006 0.262335 0.024 Uiso 1 1 calc R U . . .
C14 C 0.1939(2) 0.28461(13) 0.22494(11) 0.0320(5) Uani 1 1 d . . . . .
H14A H 0.162984 0.263549 0.183553 0.048 Uiso 1 1 calc R U . . .
H14B H 0.124033 0.270271 0.254712 0.048 Uiso 1 1 calc R U . . .
H14C H 0.288443 0.263306 0.239100 0.048 Uiso 1 1 calc R U . . .
C15 C 0.0559(2) 0.41009(12) 0.20741(10) 0.0256(4) Uani 1 1 d . . . . .
H15A H 0.064786 0.466730 0.209702 0.038 Uiso 1 1 calc R U . . .
H15B H -0.008413 0.392178 0.238399 0.038 Uiso 1 1 calc R U . . .
H15C H 0.016246 0.395044 0.165405 0.038 Uiso 1 1 calc R U . . .
C16 C 0.64852(18) 0.43267(10) 0.40064(8) 0.0120(3) Uani 1 1 d . . . . .
C17 C 0.57415(19) 0.39382(10) 0.44517(8) 0.0148(3) Uani 1 1 d . . . . .
C18 C 0.6525(2) 0.37314(11) 0.50077(8) 0.0192(4) Uani 1 1 d . . . . .
H18 H 0.605596 0.346579 0.532214 0.023 Uiso 1 1 calc R U . . .
C19 C 0.7960(2) 0.39038(11) 0.51101(8) 0.0193(4) Uani 1 1 d . . . . .
H19 H 0.847098 0.376161 0.549454 0.023 Uiso 1 1 calc R U . . .
C20 C 0.86641(19) 0.42827(10) 0.46574(8) 0.0159(4) Uani 1 1 d . . . . .
H20 H 0.966052 0.439361 0.473381 0.019 Uiso 1 1 calc R U . . .
C21 C 0.79473(18) 0.45060(10) 0.40912(8) 0.0129(3) Uani 1 1 d . . . . .
C22 C 0.87283(19) 0.49223(10) 0.35909(8) 0.0156(4) Uani 1 1 d . . . . .
H22 H 0.829870 0.473873 0.317425 0.019 Uiso 1 1 calc R U . . .
C23 C 0.8495(2) 0.58018(11) 0.36191(10) 0.0240(4) Uani 1 1 d . . . . .
H23A H 0.746388 0.591565 0.355640 0.036 Uiso 1 1 calc R U . . .
H23B H 0.899714 0.605476 0.328993 0.036 Uiso 1 1 calc R U . . .
H23C H 0.887446 0.599760 0.402898 0.036 Uiso 1 1 calc R U . . .
C24 C 1.03284(19) 0.47459(12) 0.36241(9) 0.0210(4) Uani 1 1 d . . . . .
H24A H 1.078964 0.493927 0.402105 0.032 Uiso 1 1 calc R U . . .
H24B H 1.075579 0.500102 0.327497 0.032 Uiso 1 1 calc R U . . .
H24C H 1.047202 0.418352 0.359788 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4174(2) 0.37076(11) 0.43339(9) 0.0200(4) Uani 1 1 d . . . . .
H25 H 0.375338 0.401608 0.396839 0.024 Uiso 1 1 calc R U . . .
C26 C 0.4036(3) 0.28516(16) 0.41606(15) 0.0555(8) Uani 1 1 d . . . . .
H26A H 0.455559 0.274995 0.378950 0.083 Uiso 1 1 calc R U . . .
H26B H 0.301829 0.271995 0.407044 0.083 Uiso 1 1 calc R U . . .
H26C H 0.444590 0.253425 0.451036 0.083 Uiso 1 1 calc R U . . .
C27 C 0.3310(2) 0.38853(14) 0.48840(10) 0.0301(5) Uani 1 1 d . . . . .
H27A H 0.363215 0.355000 0.523724 0.045 Uiso 1 1 calc R U . . .
H27B H 0.228758 0.379065 0.476561 0.045 Uiso 1 1 calc R U . . .
H27C H 0.344884 0.443033 0.500547 0.045 Uiso 1 1 calc R U . . .
C28 C 0.81913(18) 0.17564(10) 0.27265(8) 0.0147(3) Uani 1 1 d . . . . .
C29 C 0.84158(18) 0.18902(10) 0.34397(8) 0.0148(3) Uani 1 1 d . . . . .
C30 C 0.7958(3) 0.27009(13) 0.36140(10) 0.0307(5) Uani 1 1 d . . . . .
C31 C 0.7513(2) 0.12773(12) 0.37465(9) 0.0252(4) Uani 1 1 d . . . . .
H31A H 0.648151 0.138389 0.363266 0.030 Uiso 1 1 calc R U . . .
H31B H 0.773466 0.076029 0.357690 0.030 Uiso 1 1 calc R U . . .
C32 C 0.7772(2) 0.12549(13) 0.44593(9) 0.0282(5) Uani 1 1 d . . . . .
H32A H 0.745318 0.175102 0.463572 0.034 Uiso 1 1 calc R U . . .
H32B H 0.719510 0.083142 0.462564 0.034 Uiso 1 1 calc R U . . .
C33 C 0.9343(2) 0.11262(13) 0.46614(10) 0.0284(5) Uani 1 1 d . . . . .
H33A H 0.963252 0.060135 0.453134 0.034 Uiso 1 1 calc R U . . .
H33B H 0.949193 0.115639 0.512341 0.034 Uiso 1 1 calc R U . . .
C34 C 1.0269(2) 0.17299(14) 0.43727(10) 0.0307(5) Uani 1 1 d . . . . .
H34A H 1.129544 0.160704 0.448322 0.037 Uiso 1 1 calc R U . . .
H34B H 1.007105 0.224567 0.455057 0.037 Uiso 1 1 calc R U . . .
C35 C 0.99941(19) 0.17647(13) 0.36588(9) 0.0248(4) Uani 1 1 d . . . . .
H35A H 1.056961 0.219276 0.349821 0.030 Uiso 1 1 calc R U . . .
H35B H 1.032523 0.127364 0.347819 0.030 Uiso 1 1 calc R U . . .
C36 C 0.70397(19) 0.21059(11) 0.17274(8) 0.0167(4) Uani 1 1 d . . . . .
H36 H 0.723293 0.154586 0.164410 0.020 Uiso 1 1 calc R U . . .
C37 C 0.5464(2) 0.22755(12) 0.15555(9) 0.0241(4) Uani 1 1 d . . . . .
H37A H 0.487285 0.194912 0.180776 0.036 Uiso 1 1 calc R U . . .
H37B H 0.523059 0.216352 0.111059 0.036 Uiso 1 1 calc R U . . .
H37C H 0.526843 0.282377 0.163707 0.036 Uiso 1 1 calc R U . . .
C38 C 0.7991(2) 0.26045(12) 0.13471(9) 0.0274(5) Uani 1 1 d . . . . .
H38A H 0.771729 0.252987 0.089999 0.041 Uiso 1 1 calc R U . . .
H38B H 0.899874 0.245342 0.143991 0.041 Uiso 1 1 calc R U . . .
H38C H 0.787108 0.315204 0.145598 0.041 Uiso 1 1 calc R U . . .
H30A H 0.843(3) 0.3115(17) 0.3355(13) 0.060(9) Uiso 1 1 d . . . . .
H30B H 0.813(2) 0.2807(14) 0.4059(11) 0.035(6) Uiso 1 1 d . . . . .
H30C H 0.693(3) 0.2729(15) 0.3548(11) 0.043(7) Uiso 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 N1 1.8998(14) . ?
Ni1 C1 1.8935(17) . ?
Ni1 H30C 1.99(3) . ?
O1 C28 1.250(2) . ?
N1 C28 1.330(2) . ?
N1 C36 1.472(2) . ?
N2 C1 1.362(2) . ?
N2 C2 1.387(2) . ?
N2 C16 1.439(2) . ?
N3 C1 1.361(2) . ?
N3 C3 1.385(2) . ?
N3 C4 1.438(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.337(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(2) . ?
C4 C9 1.407(2) . ?
C5 C6 1.395(3) . ?
C5 C13 1.518(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.373(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C9 C10 1.515(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.530(3) . ?
C10 C12 1.525(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.531(3) . ?
C13 C15 1.526(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.395(2) . ?
C16 C21 1.396(2) . ?
C17 C18 1.393(3) . ?
C17 C25 1.516(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(2) . ?
C21 C22 1.524(2) . ?
C22 H22 1.0000 . ?
C22 C23 1.532(3) . ?
C22 C24 1.519(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.523(3) . ?
C25 C27 1.512(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.543(2) . ?
C29 C30 1.516(3) . ?
C29 C31 1.532(3) . ?
C29 C35 1.524(2) . ?
C30 H30A 1.02(3) . ?
C30 H30B 0.97(2) . ?
C30 H30C 0.96(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.528(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.510(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.516(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.532(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36 1.0000 . ?
C36 C37 1.515(3) . ?
C36 C38 1.519(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
N1 Ni1 H30C 85.9(7) . . ?
C1 Ni1 N1 171.06(7) . . ?
C1 Ni1 H30C 101.9(8) . . ?
C28 N1 Ni1 126.61(12) . . ?
C28 N1 C36 117.21(14) . . ?
C36 N1 Ni1 116.13(11) . . ?
C1 N2 C2 111.78(14) . . ?
C1 N2 C16 125.03(14) . . ?
C2 N2 C16 122.94(14) . . ?
C1 N3 C3 112.27(14) . . ?
C1 N3 C4 124.11(14) . . ?
C3 N3 C4 123.58(14) . . ?
N2 C1 Ni1 129.68(12) . . ?
N3 C1 Ni1 127.41(12) . . ?
N3 C1 N2 102.77(14) . . ?
N2 C2 H2 126.6 . . ?
C3 C2 N2 106.87(15) . . ?
C3 C2 H2 126.6 . . ?
N3 C3 H3 126.9 . . ?
C2 C3 N3 106.26(15) . . ?
C2 C3 H3 126.9 . . ?
C5 C4 N3 118.36(15) . . ?
C5 C4 C9 122.77(16) . . ?
C9 C4 N3 118.88(15) . . ?
C4 C5 C6 117.58(16) . . ?
C4 C5 C13 122.70(16) . . ?
C6 C5 C13 119.72(16) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.91(18) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.53(18) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.26(17) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C10 121.42(16) . . ?
C8 C9 C4 116.96(16) . . ?
C8 C9 C10 121.62(16) . . ?
C9 C10 H10 107.5 . . ?
C9 C10 C11 112.25(16) . . ?
C9 C10 C12 112.62(16) . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C12 C10 C11 109.14(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13 108.2 . . ?
C5 C13 C14 110.31(16) . . ?
C5 C13 C15 110.29(16) . . ?
C14 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C15 C13 C14 111.58(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 117.68(15) . . ?
C17 C16 C21 123.48(16) . . ?
C21 C16 N2 118.84(15) . . ?
C16 C17 C25 122.53(16) . . ?
C18 C17 C16 116.90(16) . . ?
C18 C17 C25 120.49(16) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.28(17) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.28(17) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.45(17) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C22 122.03(15) . . ?
C20 C21 C16 116.60(15) . . ?
C20 C21 C22 121.37(16) . . ?
C21 C22 H22 107.4 . . ?
C21 C22 C23 111.10(14) . . ?
C23 C22 H22 107.4 . . ?
C24 C22 C21 113.38(15) . . ?
C24 C22 H22 107.4 . . ?
C24 C22 C23 109.76(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25 107.6 . . ?
C17 C25 C26 110.81(17) . . ?
C26 C25 H25 107.6 . . ?
C27 C25 C17 112.64(16) . . ?
C27 C25 H25 107.6 . . ?
C27 C25 C26 110.25(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 N1 125.23(16) . . ?
O1 C28 C29 117.89(15) . . ?
N1 C28 C29 116.77(15) . . ?
C30 C29 C28 111.30(15) . . ?
C30 C29 C31 110.68(17) . . ?
C30 C29 C35 109.82(17) . . ?
C31 C29 C28 106.69(14) . . ?
C35 C29 C28 109.53(14) . . ?
C35 C29 C31 108.73(15) . . ?
C29 C30 H30A 111.5(16) . . ?
C29 C30 H30B 112.8(14) . . ?
C29 C30 H30C 107.9(16) . . ?
H30A C30 H30B 111(2) . . ?
H30A C30 H30C 111(2) . . ?
H30B C30 H30C 103(2) . . ?
C29 C31 H31A 108.9 . . ?
C29 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C29 113.48(16) . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.24(16) . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 C34 110.74(17) . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
C33 C34 C35 112.31(18) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C29 C35 C34 113.14(16) . . ?
C29 C35 H35A 109.0 . . ?
C29 C35 H35B 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N1 C36 H36 109.1 . . ?
N1 C36 C37 108.55(14) . . ?
N1 C36 C38 109.84(15) . . ?
C37 C36 H36 109.1 . . ?
C37 C36 C38 110.98(17) . . ?
C38 C36 H36 109.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

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 N1 C28 O1 -176.19(13) . . . . ?
Ni1 N1 C28 C29 7.7(2) . . . . ?
Ni1 N1 C36 C37 -44.84(18) . . . . ?
Ni1 N1 C36 C38 76.67(17) . . . . ?
O1 C28 C29 C30 168.53(18) . . . . ?
O1 C28 C29 C31 -70.6(2) . . . . ?
O1 C28 C29 C35 46.9(2) . . . . ?
N1 C28 C29 C30 -15.1(2) . . . . ?
N1 C28 C29 C31 105.77(17) . . . . ?
N1 C28 C29 C35 -136.71(16) . . . . ?
N2 C2 C3 N3 -0.34(19) . . . . ?
N2 C16 C17 C18 -179.74(15) . . . . ?
N2 C16 C17 C25 3.4(2) . . . . ?
N2 C16 C21 C20 179.74(14) . . . . ?
N2 C16 C21 C22 -0.5(2) . . . . ?
N3 C4 C5 C6 179.28(16) . . . . ?
N3 C4 C5 C13 -1.7(3) . . . . ?
N3 C4 C9 C8 -179.50(16) . . . . ?
N3 C4 C9 C10 1.0(2) . . . . ?
C1 N2 C2 C3 -1.1(2) . . . . ?
C1 N2 C16 C17 -98.04(19) . . . . ?
C1 N2 C16 C21 81.7(2) . . . . ?
C1 N3 C3 C2 1.7(2) . . . . ?
C1 N3 C4 C5 100.35(19) . . . . ?
C1 N3 C4 C9 -79.8(2) . . . . ?
C2 N2 C1 Ni1 -173.78(13) . . . . ?
C2 N2 C1 N3 2.04(18) . . . . ?
C2 N2 C16 C17 75.7(2) . . . . ?
C2 N2 C16 C21 -104.56(19) . . . . ?
C3 N3 C1 Ni1 173.67(12) . . . . ?
C3 N3 C1 N2 -2.27(18) . . . . ?
C3 N3 C4 C5 -77.2(2) . . . . ?
C3 N3 C4 C9 102.59(19) . . . . ?
C4 N3 C1 Ni1 -4.1(2) . . . . ?
C4 N3 C1 N2 179.91(14) . . . . ?
C4 N3 C3 C2 179.53(15) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C4 C5 C13 C14 -114.8(2) . . . . ?
C4 C5 C13 C15 121.46(19) . . . . ?
C4 C9 C10 C11 -74.9(2) . . . . ?
C4 C9 C10 C12 161.40(16) . . . . ?
C5 C4 C9 C8 0.3(3) . . . . ?
C5 C4 C9 C10 -179.19(16) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C6 C5 C13 C14 64.2(2) . . . . ?
C6 C5 C13 C15 -59.5(2) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C8 C9 C4 -0.1(3) . . . . ?
C7 C8 C9 C10 179.41(18) . . . . ?
C8 C9 C10 C11 105.6(2) . . . . ?
C8 C9 C10 C12 -18.1(2) . . . . ?
C9 C4 C5 C6 -0.5(3) . . . . ?
C9 C4 C5 C13 178.53(17) . . . . ?
C13 C5 C6 C7 -178.56(18) . . . . ?
C16 N2 C1 Ni1 0.6(2) . . . . ?
C16 N2 C1 N3 176.41(15) . . . . ?
C16 N2 C2 C3 -175.61(15) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C16 C17 C25 C26 100.5(2) . . . . ?
C16 C17 C25 C27 -135.50(19) . . . . ?
C16 C21 C22 C23 82.2(2) . . . . ?
C16 C21 C22 C24 -153.65(16) . . . . ?
C17 C16 C21 C20 -0.6(2) . . . . ?
C17 C16 C21 C22 179.22(16) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C18 C17 C25 C26 -76.3(2) . . . . ?
C18 C17 C25 C27 47.7(2) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C19 C20 C21 C16 0.0(2) . . . . ?
C19 C20 C21 C22 -179.81(17) . . . . ?
C20 C21 C22 C23 -98.03(19) . . . . ?
C20 C21 C22 C24 26.1(2) . . . . ?
C21 C16 C17 C18 0.6(3) . . . . ?
C21 C16 C17 C25 -176.30(16) . . . . ?
C25 C17 C18 C19 176.97(17) . . . . ?
C28 N1 C36 C37 137.58(16) . . . . ?
C28 N1 C36 C38 -100.91(19) . . . . ?
C28 C29 C31 C32 172.03(16) . . . . ?
C28 C29 C35 C34 -168.87(17) . . . . ?
C29 C31 C32 C33 -56.3(2) . . . . ?
C30 C29 C31 C32 -66.7(2) . . . . ?
C30 C29 C35 C34 68.6(2) . . . . ?
C31 C29 C35 C34 -52.6(2) . . . . ?
C31 C32 C33 C34 54.6(2) . . . . ?
C32 C33 C34 C35 -54.1(2) . . . . ?
C33 C34 C35 C29 54.4(2) . . . . ?
C35 C29 C31 C32 54.0(2) . . . . ?
C36 N1 C28 O1 1.1(3) . . . . ?
C36 N1 C28 C29 -175.01(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_jl167_0ma
_database_code_depnum_ccdc_archive 'CCDC 2114521'
loop_
_audit_author_name
_audit_author_address
'D. Dawson Beattie'
;University of British Columbia
Canada
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        (IPr)Ni(k1-N(iPr)-C(O)Cy)
_chemical_formula_moiety         'C37 H54 N3 Ni O'
_chemical_formula_sum            'C37 H54 N3 Ni O'
_chemical_formula_weight         615.54
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4012(6)
_cell_length_b                   20.5882(13)
_cell_length_c                   18.0158(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.096(2)
_cell_angle_gamma                90
_cell_volume                     3478.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9612
_cell_measurement_temperature    90
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.9047
_exptl_absorpt_correction_T_min  0.7851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0534 before and 0.0464 after correction. The Ratio of minimum to maximum transmission is 0.8678. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1332
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39295
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.127
_diffrn_reflns_theta_min         1.978
_diffrn_ambient_temperature      90.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7068
_reflns_number_total             9351
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.481
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         9351
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.008
_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)+(0.0387P)²+1.0634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26B-C25 \\sim C26A-C25 \\sim C25-C27B \\sim C25-C27A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C27A) = Uanis(C27B)
Uanis(C26A) = Uanis(C26B)
4. Others
 Sof(H10A)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C11B)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(H10)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C11A)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=FVAR(1)
 Sof(H25A)=Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C26B)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(H25)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27A)=Sof(H27A)=
 Sof(H27B)=Sof(H27C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C22(H22), C25(H25), C25(H25A), C29(H29), C35(H35), C10(H10),
 C10(H10A)
5.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C26A(H26A,H26B,H26C),
 C27A(H27A,H27B,H27C), C12A(H12A,H12B,H12C), C11A(H11A,H11B,H11C), C12B(H12D,
 H12E,H12F), C11B(H11D,H11E,H11F), C27B(H27D,H27E,H27F), C26B(H26D,H26E,H26F)
;
_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 0.53572(2) 0.70755(2) 0.29079(2) 0.01057(6) Uani 1 1 d . . . . .
O1 O 0.74943(15) 0.71491(6) 0.10274(7) 0.0298(3) Uani 1 1 d . . . . .
N1 N 0.62545(14) 0.73508(6) 0.20581(7) 0.0135(3) Uani 1 1 d . . . . .
N2 N 0.43287(14) 0.62241(6) 0.40706(7) 0.0111(3) Uani 1 1 d . . . . .
N3 N 0.38954(14) 0.72239(6) 0.42855(7) 0.0117(3) Uani 1 1 d . . . . .
C1 C 0.44889(16) 0.68309(7) 0.37797(8) 0.0108(3) Uani 1 1 d . . . . .
C3 C 0.36720(17) 0.62469(7) 0.47384(8) 0.0146(3) Uani 1 1 d . . . . .
H3 H 0.346035 0.588638 0.504059 0.018 Uiso 1 1 calc R . . . .
C2 C 0.33929(17) 0.68744(7) 0.48762(9) 0.0151(3) Uani 1 1 d . . . . .
H2 H 0.294546 0.704454 0.529082 0.018 Uiso 1 1 calc R . . . .
C4 C 0.48389(17) 0.56316(7) 0.37532(8) 0.0112(3) Uani 1 1 d . . . . .
C5 C 0.38559(17) 0.52295(7) 0.33549(8) 0.0127(3) Uani 1 1 d . . . . .
C6 C 0.43589(18) 0.46367(7) 0.31056(9) 0.0169(3) Uani 1 1 d . . . . .
H6 H 0.371747 0.434707 0.284285 0.020 Uiso 1 1 calc R . . . .
C7 C 0.57830(19) 0.44631(8) 0.32353(9) 0.0193(3) Uani 1 1 d . . . . .
H7 H 0.610416 0.405583 0.306429 0.023 Uiso 1 1 calc R . . . .
C8 C 0.67323(18) 0.48786(8) 0.36108(9) 0.0180(3) Uani 1 1 d . . . . .
H8 H 0.770707 0.475723 0.368434 0.022 Uiso 1 1 calc R . . . .
C9 C 0.62898(17) 0.54762(7) 0.38862(8) 0.0140(3) Uani 1 1 d . . . . .
C13 C 0.23193(17) 0.54425(8) 0.31741(9) 0.0158(3) Uani 1 1 d . . . . .
H13 H 0.200341 0.568956 0.361100 0.019 Uiso 1 1 calc R . . . .
C14 C 0.12759(18) 0.48781(8) 0.30170(10) 0.0215(4) Uani 1 1 d . . . . .
H14A H 0.150582 0.465512 0.256014 0.032 Uiso 1 1 calc GR . . . .
H14B H 0.029984 0.504695 0.295625 0.032 Uiso 1 1 calc GR . . . .
H14C H 0.135531 0.457178 0.343422 0.032 Uiso 1 1 calc GR . . . .
C15 C 0.22405(19) 0.59009(8) 0.25015(11) 0.0240(4) Uani 1 1 d . . . . .
H15A H 0.289275 0.626681 0.260169 0.036 Uiso 1 1 calc GR . . . .
H15B H 0.126409 0.606401 0.241160 0.036 Uiso 1 1 calc GR . . . .
H15C H 0.251426 0.566474 0.206140 0.036 Uiso 1 1 calc GR . . . .
C16 C 0.38046(16) 0.79204(7) 0.42217(8) 0.0126(3) Uani 1 1 d . . . . .
C17 C 0.26722(17) 0.81886(8) 0.37748(9) 0.0161(3) Uani 1 1 d . . . . .
C18 C 0.25992(19) 0.88659(8) 0.37364(10) 0.0210(4) Uani 1 1 d . . . . .
H18 H 0.184018 0.906611 0.344429 0.025 Uiso 1 1 calc R . . . .
C19 C 0.3614(2) 0.92484(8) 0.41169(10) 0.0239(4) Uani 1 1 d . . . . .
H19 H 0.355377 0.970773 0.407583 0.029 Uiso 1 1 calc R . . . .
C20 C 0.4718(2) 0.89711(8) 0.45570(10) 0.0209(4) Uani 1 1 d . . . . .
H20 H 0.540933 0.924214 0.481196 0.025 Uiso 1 1 calc R . . . .
C21 C 0.48271(17) 0.82959(7) 0.46311(9) 0.0156(3) Uani 1 1 d . . . . .
C22 C 0.60192(18) 0.79847(8) 0.51207(9) 0.0187(3) Uani 1 1 d . . . . .
H22 H 0.569674 0.753827 0.524901 0.022 Uiso 1 1 calc R . . . .
C23 C 0.6352(2) 0.83471(12) 0.58479(11) 0.0369(5) Uani 1 1 d . . . . .
H23A H 0.673692 0.877721 0.574295 0.055 Uiso 1 1 calc GR . . . .
H23B H 0.705738 0.810179 0.616167 0.055 Uiso 1 1 calc GR . . . .
H23C H 0.547757 0.839580 0.610761 0.055 Uiso 1 1 calc GR . . . .
C24 C 0.7367(2) 0.79113(10) 0.47040(11) 0.0302(4) Uani 1 1 d . . . . .
H24A H 0.715084 0.765711 0.425003 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.810123 0.768793 0.502242 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.771506 0.834185 0.457189 0.045 Uiso 1 1 calc GR . . . .
C25 C 0.15521(18) 0.77698(8) 0.33519(10) 0.0219(4) Uani 1 1 d D . . . .
H25 H 0.169329 0.731037 0.352172 0.026 Uiso 0.892(6) 1 calc R . P A 1
H25A H 0.196134 0.732172 0.334337 0.026 Uiso 0.108(6) 1 calc R . P A 2
C28 C 0.68240(18) 0.69592(7) 0.15613(9) 0.0171(3) Uani 1 1 d . . . . .
C29 C 0.65915(17) 0.62296(7) 0.16503(9) 0.0146(3) Uani 1 1 d . . . . .
H29 H 0.624889 0.614467 0.215411 0.018 Uiso 1 1 calc R . . . .
C30 C 0.54582(18) 0.59966(8) 0.10578(10) 0.0213(4) Uani 1 1 d . . . . .
H30A H 0.575127 0.611534 0.055851 0.026 Uiso 1 1 calc R . . . .
H30B H 0.454327 0.621740 0.113108 0.026 Uiso 1 1 calc R . . . .
C31 C 0.5245(2) 0.52592(9) 0.10962(11) 0.0280(4) Uani 1 1 d . . . . .
H31A H 0.486580 0.514414 0.157769 0.034 Uiso 1 1 calc R . . . .
H31B H 0.453901 0.512168 0.069295 0.034 Uiso 1 1 calc R . . . .
C32 C 0.6646(2) 0.49015(8) 0.10183(11) 0.0298(4) Uani 1 1 d . . . . .
H32A H 0.649116 0.442841 0.106955 0.036 Uiso 1 1 calc R . . . .
H32B H 0.697875 0.498305 0.051768 0.036 Uiso 1 1 calc R . . . .
C33 C 0.7780(2) 0.51255(8) 0.16080(10) 0.0243(4) Uani 1 1 d . . . . .
H33A H 0.869359 0.490617 0.152846 0.029 Uiso 1 1 calc R . . . .
H33B H 0.749258 0.500143 0.210677 0.029 Uiso 1 1 calc R . . . .
C34 C 0.79863(17) 0.58599(8) 0.15769(10) 0.0175(3) Uani 1 1 d . . . . .
H34A H 0.837735 0.597653 0.109879 0.021 Uiso 1 1 calc R . . . .
H34B H 0.868891 0.599367 0.198372 0.021 Uiso 1 1 calc R . . . .
C35 C 0.64088(17) 0.80505(7) 0.19063(9) 0.0152(3) Uani 1 1 d . . . . .
H35 H 0.740029 0.813079 0.176053 0.018 Uiso 1 1 calc R . . . .
C36 C 0.61874(19) 0.84405(8) 0.26085(10) 0.0209(4) Uani 1 1 d . . . . .
H36A H 0.522272 0.836344 0.276237 0.031 Uiso 1 1 calc GR . . . .
H36B H 0.630930 0.890408 0.250707 0.031 Uiso 1 1 calc GR . . . .
H36C H 0.688781 0.830459 0.300723 0.031 Uiso 1 1 calc GR . . . .
C37 C 0.53650(19) 0.82650(8) 0.12674(10) 0.0223(4) Uani 1 1 d . . . . .
H37A H 0.549105 0.799336 0.083022 0.033 Uiso 1 1 calc GR . . . .
H37B H 0.554574 0.872021 0.114581 0.033 Uiso 1 1 calc GR . . . .
H37C H 0.438673 0.821944 0.141510 0.033 Uiso 1 1 calc GR . . . .
C26A C 0.0048(3) 0.79778(18) 0.3516(2) 0.0498(9) Uani 0.892(6) 1 d D . P A 1
H26A H -0.064812 0.768503 0.326033 0.075 Uiso 0.892(6) 1 calc GR . P A 1
H26B H -0.012421 0.842298 0.333917 0.075 Uiso 0.892(6) 1 calc GR . P A 1
H26C H -0.004943 0.795880 0.405341 0.075 Uiso 0.892(6) 1 calc GR . P A 1
C27A C 0.1718(3) 0.77928(11) 0.25134(12) 0.0278(6) Uani 0.892(6) 1 d D . P A 1
H27A H 0.265598 0.762137 0.240978 0.042 Uiso 0.892(6) 1 calc GR . P A 1
H27B H 0.163345 0.824306 0.233938 0.042 Uiso 0.892(6) 1 calc GR . P A 1
H27C H 0.097097 0.752868 0.225401 0.042 Uiso 0.892(6) 1 calc GR . P A 1
C10 C 0.73334(18) 0.59174(8) 0.43234(9) 0.0186(3) Uani 1 1 d . . . . .
H10 H 0.679873 0.630021 0.450178 0.022 Uiso 0.681(17) 1 calc R . P B 1
H10A H 0.690869 0.636257 0.428610 0.022 Uiso 0.319(17) 1 calc R . P B 2
C12A C 0.8480(6) 0.6162(3) 0.3835(3) 0.0260(10) Uani 0.681(17) 1 d . . P B 1
H12A H 0.900948 0.579143 0.365300 0.039 Uiso 0.681(17) 1 calc GR . P B 1
H12B H 0.913645 0.644883 0.412710 0.039 Uiso 0.681(17) 1 calc GR . P B 1
H12C H 0.803078 0.640238 0.341131 0.039 Uiso 0.681(17) 1 calc GR . P B 1
C11A C 0.8020(10) 0.5554(3) 0.5005(4) 0.0498(18) Uani 0.681(17) 1 d . . P B 1
H11A H 0.727006 0.538313 0.530209 0.075 Uiso 0.681(17) 1 calc GR . P B 1
H11B H 0.862462 0.585445 0.530937 0.075 Uiso 0.681(17) 1 calc GR . P B 1
H11C H 0.860071 0.519476 0.483883 0.075 Uiso 0.681(17) 1 calc GR . P B 1
C12B C 0.8814(13) 0.5977(8) 0.4037(9) 0.038(3) Uani 0.319(17) 1 d . . P B 2
H12D H 0.931233 0.555996 0.409675 0.057 Uiso 0.319(17) 1 calc GR . P B 2
H12E H 0.935612 0.631227 0.432068 0.057 Uiso 0.319(17) 1 calc GR . P B 2
H12F H 0.872669 0.609660 0.350919 0.057 Uiso 0.319(17) 1 calc GR . P B 2
C11B C 0.7417(18) 0.5745(7) 0.5140(6) 0.040(3) Uani 0.319(17) 1 d . . P B 2
H11D H 0.645446 0.573974 0.531658 0.060 Uiso 0.319(17) 1 calc GR . P B 2
H11E H 0.799841 0.606826 0.542225 0.060 Uiso 0.319(17) 1 calc GR . P B 2
H11F H 0.785152 0.531480 0.521224 0.060 Uiso 0.319(17) 1 calc GR . P B 2
C27B C 0.107(3) 0.7927(10) 0.2564(8) 0.0278(6) Uani 0.108(6) 1 d D . P A 2
H27D H 0.188356 0.791830 0.225645 0.042 Uiso 0.108(6) 1 calc GR . P A 2
H27E H 0.063322 0.836033 0.254204 0.042 Uiso 0.108(6) 1 calc GR . P A 2
H27F H 0.035941 0.760509 0.237741 0.042 Uiso 0.108(6) 1 calc GR . P A 2
C26B C 0.027(2) 0.7732(16) 0.3852(15) 0.0498(9) Uani 0.108(6) 1 d D . P A 2
H26D H -0.052498 0.750703 0.358351 0.075 Uiso 0.108(6) 1 calc GR . P A 2
H26E H -0.002222 0.817234 0.397977 0.075 Uiso 0.108(6) 1 calc GR . P A 2
H26F H 0.056082 0.749321 0.430912 0.075 Uiso 0.108(6) 1 calc GR . P A 2


_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 N1 1.8871(13) . ?
Ni1 C1 1.8895(15) . ?
O1 C28 1.2496(19) . ?
N1 C28 1.344(2) . ?
N1 C35 1.4754(18) . ?
N2 C1 1.3672(19) . ?
N2 C3 1.3917(19) . ?
N2 C4 1.4436(18) . ?
N3 C1 1.3671(19) . ?
N3 C2 1.3948(19) . ?
N3 C16 1.4406(18) . ?
C3 H3 0.9500 . ?
C3 C2 1.345(2) . ?
C2 H2 0.9500 . ?
C4 C5 1.400(2) . ?
C4 C9 1.405(2) . ?
C5 C6 1.395(2) . ?
C5 C13 1.523(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(2) . ?
C9 C10 1.516(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.534(2) . ?
C13 C15 1.533(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.401(2) . ?
C16 C21 1.402(2) . ?
C17 C18 1.398(2) . ?
C17 C25 1.523(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(2) . ?
C21 C22 1.518(2) . ?
C22 H22 1.0000 . ?
C22 C23 1.521(2) . ?
C22 C24 1.526(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 H25A 1.0000 . ?
C25 C26A 1.526(3) . ?
C25 C27A 1.530(3) . ?
C25 C27B 1.495(13) . ?
C25 C26B 1.556(14) . ?
C28 C29 1.528(2) . ?
C29 H29 1.0000 . ?
C29 C30 1.530(2) . ?
C29 C34 1.530(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.533(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.524(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.522(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.526(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35 1.0000 . ?
C35 C36 1.525(2) . ?
C35 C37 1.524(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C10 H10 1.0000 . ?
C10 H10A 1.0000 . ?
C10 C12A 1.525(5) . ?
C10 C11A 1.540(5) . ?
C10 C12B 1.524(11) . ?
C10 C11B 1.511(11) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 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
N1 Ni1 C1 177.62(6) . . ?
C28 N1 Ni1 125.63(10) . . ?
C28 N1 C35 114.40(12) . . ?
C35 N1 Ni1 119.95(10) . . ?
C1 N2 C3 111.61(12) . . ?
C1 N2 C4 124.86(12) . . ?
C3 N2 C4 123.46(12) . . ?
C1 N3 C2 112.32(12) . . ?
C1 N3 C16 124.10(12) . . ?
C2 N3 C16 123.58(12) . . ?
N2 C1 Ni1 128.91(11) . . ?
N3 C1 Ni1 128.13(11) . . ?
N3 C1 N2 102.94(12) . . ?
N2 C3 H3 126.4 . . ?
C2 C3 N2 107.25(13) . . ?
C2 C3 H3 126.4 . . ?
N3 C2 H2 127.1 . . ?
C3 C2 N3 105.88(13) . . ?
C3 C2 H2 127.1 . . ?
C5 C4 N2 118.48(13) . . ?
C5 C4 C9 123.37(13) . . ?
C9 C4 N2 118.09(13) . . ?
C4 C5 C13 121.40(13) . . ?
C6 C5 C4 117.13(14) . . ?
C6 C5 C13 121.42(14) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.05(15) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.35(15) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.38(15) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C10 122.45(14) . . ?
C8 C9 C4 116.67(15) . . ?
C8 C9 C10 120.85(14) . . ?
C5 C13 H13 108.0 . . ?
C5 C13 C14 113.95(13) . . ?
C5 C13 C15 109.75(13) . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C15 C13 C14 109.04(14) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N3 118.44(14) . . ?
C17 C16 C21 123.32(14) . . ?
C21 C16 N3 118.20(14) . . ?
C16 C17 C25 122.29(14) . . ?
C18 C17 C16 117.01(15) . . ?
C18 C17 C25 120.70(15) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.97(16) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.83(15) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.77(16) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C22 121.54(14) . . ?
C20 C21 C16 117.04(15) . . ?
C20 C21 C22 121.40(15) . . ?
C21 C22 H22 107.4 . . ?
C21 C22 C23 113.05(15) . . ?
C21 C22 C24 111.14(14) . . ?
C23 C22 H22 107.4 . . ?
C23 C22 C24 110.19(16) . . ?
C24 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25 108.1 . . ?
C17 C25 H25A 106.1 . . ?
C17 C25 C26A 111.19(17) . . ?
C17 C25 C27A 111.15(16) . . ?
C17 C25 C26B 105.9(10) . . ?
C26A C25 H25 108.1 . . ?
C26A C25 C27A 110.1(2) . . ?
C27A C25 H25 108.1 . . ?
C27B C25 C17 120.4(9) . . ?
C27B C25 H25A 106.1 . . ?
C27B C25 C26B 111.3(14) . . ?
C26B C25 H25A 106.1 . . ?
O1 C28 N1 124.87(14) . . ?
O1 C28 C29 118.17(14) . . ?
N1 C28 C29 116.94(13) . . ?
C28 C29 H29 109.0 . . ?
C28 C29 C30 109.43(13) . . ?
C28 C29 C34 110.49(13) . . ?
C30 C29 H29 109.0 . . ?
C34 C29 H29 109.0 . . ?
C34 C29 C30 110.00(13) . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C29 C30 C31 111.43(14) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 C30 110.98(15) . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 C31 110.85(15) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C32 C33 C34 111.06(15) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C29 C34 H34A 109.2 . . ?
C29 C34 H34B 109.2 . . ?
C33 C34 C29 112.19(13) . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
N1 C35 H35 108.4 . . ?
N1 C35 C36 109.83(13) . . ?
N1 C35 C37 110.88(13) . . ?
C36 C35 H35 108.4 . . ?
C37 C35 H35 108.4 . . ?
C37 C35 C36 110.81(14) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
C25 C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25 C27A H27A 109.5 . . ?
C25 C27A H27B 109.5 . . ?
C25 C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C9 C10 H10 108.5 . . ?
C9 C10 H10A 105.9 . . ?
C9 C10 C12A 110.8(2) . . ?
C9 C10 C11A 110.0(2) . . ?
C9 C10 C12B 116.4(5) . . ?
C12A C10 H10 108.5 . . ?
C12A C10 C11A 110.3(3) . . ?
C11A C10 H10 108.5 . . ?
C12B C10 H10A 105.9 . . ?
C11B C10 C9 110.6(4) . . ?
C11B C10 H10A 105.9 . . ?
C11B C10 C12B 111.3(6) . . ?
C10 C12A H12A 109.5 . . ?
C10 C12A H12B 109.5 . . ?
C10 C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10 C11A H11A 109.5 . . ?
C10 C11A H11B 109.5 . . ?
C10 C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10 C12B H12D 109.5 . . ?
C10 C12B H12E 109.5 . . ?
C10 C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C10 C11B H11D 109.5 . . ?
C10 C11B H11E 109.5 . . ?
C10 C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C25 C27B H27D 109.5 . . ?
C25 C27B H27E 109.5 . . ?
C25 C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?

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 N1 C28 O1 -175.21(14) . . . . ?
Ni1 N1 C28 C29 6.5(2) . . . . ?
Ni1 N1 C35 C36 16.98(18) . . . . ?
Ni1 N1 C35 C37 -105.83(13) . . . . ?
O1 C28 C29 C30 -73.8(2) . . . . ?
O1 C28 C29 C34 47.4(2) . . . . ?
N1 C28 C29 C30 104.55(17) . . . . ?
N1 C28 C29 C34 -134.18(16) . . . . ?
N2 C3 C2 N3 -0.23(18) . . . . ?
N2 C4 C5 C6 -175.07(13) . . . . ?
N2 C4 C5 C13 7.4(2) . . . . ?
N2 C4 C9 C8 176.07(13) . . . . ?
N2 C4 C9 C10 -2.2(2) . . . . ?
N3 C16 C17 C18 178.78(14) . . . . ?
N3 C16 C17 C25 -0.6(2) . . . . ?
N3 C16 C21 C20 179.77(13) . . . . ?
N3 C16 C21 C22 1.0(2) . . . . ?
C1 N2 C3 C2 0.59(19) . . . . ?
C1 N2 C4 C5 -102.66(17) . . . . ?
C1 N2 C4 C9 79.83(19) . . . . ?
C1 N3 C2 C3 -0.19(19) . . . . ?
C1 N3 C16 C17 83.11(19) . . . . ?
C1 N3 C16 C21 -99.07(18) . . . . ?
C3 N2 C1 Ni1 177.88(12) . . . . ?
C3 N2 C1 N3 -0.68(17) . . . . ?
C3 N2 C4 C5 80.80(19) . . . . ?
C3 N2 C4 C9 -96.70(18) . . . . ?
C2 N3 C1 Ni1 -178.05(11) . . . . ?
C2 N3 C1 N2 0.53(17) . . . . ?
C2 N3 C16 C17 -97.33(18) . . . . ?
C2 N3 C16 C21 80.48(19) . . . . ?
C4 N2 C1 Ni1 1.0(2) . . . . ?
C4 N2 C1 N3 -177.57(13) . . . . ?
C4 N2 C3 C2 177.54(14) . . . . ?
C4 C5 C6 C7 -1.4(2) . . . . ?
C4 C5 C13 C14 -157.59(14) . . . . ?
C4 C5 C13 C15 79.81(18) . . . . ?
C4 C9 C10 C12A -116.6(3) . . . . ?
C4 C9 C10 C11A 121.1(5) . . . . ?
C4 C9 C10 C12B -140.7(8) . . . . ?
C4 C9 C10 C11B 90.9(8) . . . . ?
C5 C4 C9 C8 -1.3(2) . . . . ?
C5 C4 C9 C10 -179.60(14) . . . . ?
C5 C6 C7 C8 -0.5(2) . . . . ?
C6 C5 C13 C14 25.0(2) . . . . ?
C6 C5 C13 C15 -97.60(17) . . . . ?
C6 C7 C8 C9 1.5(2) . . . . ?
C7 C8 C9 C4 -0.7(2) . . . . ?
C7 C8 C9 C10 177.67(15) . . . . ?
C8 C9 C10 C12A 65.2(3) . . . . ?
C8 C9 C10 C11A -57.2(5) . . . . ?
C8 C9 C10 C12B 41.1(9) . . . . ?
C8 C9 C10 C11B -87.3(8) . . . . ?
C9 C4 C5 C6 2.3(2) . . . . ?
C9 C4 C5 C13 -175.22(14) . . . . ?
C13 C5 C6 C7 176.14(15) . . . . ?
C16 N3 C1 Ni1 1.6(2) . . . . ?
C16 N3 C1 N2 -179.87(13) . . . . ?
C16 N3 C2 C3 -179.79(14) . . . . ?
C16 C17 C18 C19 0.8(2) . . . . ?
C16 C17 C25 C26A 127.7(2) . . . . ?
C16 C17 C25 C27A -109.2(2) . . . . ?
C16 C17 C25 C27B -136.5(12) . . . . ?
C16 C17 C25 C26B 96.2(14) . . . . ?
C16 C21 C22 C23 -141.12(17) . . . . ?
C16 C21 C22 C24 94.35(18) . . . . ?
C17 C16 C21 C20 -2.5(2) . . . . ?
C17 C16 C21 C22 178.73(14) . . . . ?
C17 C18 C19 C20 -1.1(3) . . . . ?
C18 C17 C25 C26A -51.6(3) . . . . ?
C18 C17 C25 C27A 71.4(2) . . . . ?
C18 C17 C25 C27B 44.2(13) . . . . ?
C18 C17 C25 C26B -83.2(14) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C19 C20 C21 C16 2.2(2) . . . . ?
C19 C20 C21 C22 -179.11(15) . . . . ?
C20 C21 C22 C23 40.2(2) . . . . ?
C20 C21 C22 C24 -84.33(19) . . . . ?
C21 C16 C17 C18 1.1(2) . . . . ?
C21 C16 C17 C25 -178.31(15) . . . . ?
C25 C17 C18 C19 -179.80(16) . . . . ?
C28 N1 C35 C36 -161.53(15) . . . . ?
C28 N1 C35 C37 75.66(18) . . . . ?
C28 C29 C30 C31 176.84(14) . . . . ?
C28 C29 C34 C33 -175.99(14) . . . . ?
C29 C30 C31 C32 -56.6(2) . . . . ?
C30 C29 C34 C33 -55.06(18) . . . . ?
C30 C31 C32 C33 56.4(2) . . . . ?
C31 C32 C33 C34 -55.8(2) . . . . ?
C32 C33 C34 C29 55.73(19) . . . . ?
C34 C29 C30 C31 55.28(18) . . . . ?
C35 N1 C28 O1 3.2(3) . . . . ?
C35 N1 C28 C29 -175.05(14) . . . . ?

_olex2_date_sample_data_collection 2015-09-02
_olex2_date_sample_submission    2015-09-02
_olex2_submission_original_sample_id DDB-178
_olex2_submission_special_instructions 'No special instructions were received'
