# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_tx2499_sq
_database_code_depnum_ccdc_archive 'CCDC 2116817'
loop_
_audit_author_name
_audit_author_address
'Sebastian Koniarz'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_audit_creation_date             2021-09-28
_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        ?
_chemical_formula_moiety         'C84 H71 N7 Ni O2, C6 H14'
_chemical_formula_sum            'C90 H85 N7 Ni O2'
_chemical_formula_weight         1355.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   12.3458(2)
_cell_length_b                   12.9810(2)
_cell_length_c                   16.1260(3)
_cell_angle_alpha                109.234(2)
_cell_angle_beta                 102.943(2)
_cell_angle_gamma                103.838(2)
_cell_volume                     2236.35(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    19648
_cell_measurement_temperature    169.99(16)
_cell_measurement_theta_max      75.0430
_cell_measurement_theta_min      3.8010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.32
_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  0.0439
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33345
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.441
_diffrn_reflns_theta_min         3.824
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -57.00   0.50    0.05    --  -46.95 132.00 -68.00   50
  2  ω   -118.00 -93.00   0.50    0.05    --  -46.95-132.00-138.00   50
  3  ω   -105.00 -80.00   0.50    0.05    --  -46.95-138.00  45.00   50
  4  ω    -85.00 -60.00   0.50    0.05    --  -46.95 138.00 107.00   50
  5  ω     72.00  97.00   0.50    0.05    --   46.95 138.00 107.00   50
  6  ω     49.00  99.00   0.50    0.05    --   46.95-138.00  45.00  100
  7  ω     24.00  95.00   0.50    0.05    --   46.95-132.00-138.00  142
  8  ω   -116.00 -28.00   0.50    0.10    --  -99.00 132.00 -68.00  176
  9  ω    -83.00 -29.00   0.50    0.10    --  -99.00 138.00 107.00  108
 10  ω   -121.00 -88.00   0.50    0.10    --  -99.00 138.00 107.00   66
 11  ω   -141.00-116.00   0.50    0.10    --  -99.00-138.00  45.00   50
 12  ω    116.00 144.00   0.50    0.10    --  103.25 138.00 107.00   56
 13  ω     96.00 121.00   0.50    0.10    --  103.25-138.00  45.00   50
 14  ω     50.00  75.00   0.50    0.10    --  103.25-132.00-138.00   50
 15  ω     81.00 123.00   0.50    0.10    --  103.25 132.00 -68.00   84
 16  ω   -110.00 -74.00   0.50    0.05    --  -46.95-125.00  60.00   72
 17  ω    -19.00  25.00   0.50    0.05    --  -46.95  19.00-180.00   88
 18  ω    -22.00  28.00   0.50    0.05    --  -46.95  19.00 -60.00  100
 19  ω    -11.00  27.00   0.50    0.05    --   46.95 -19.00   0.00   76
 20  ω    -26.00  18.00   0.50    0.05    --   46.95 -19.00 -30.00   88
 21  ω     25.00 119.00   0.50    0.05    --   46.95  77.00 -60.00  188
 22  ω   -110.00 -29.00   0.50    0.10    --  -99.00 125.00 -90.00  162
 23  ω    -54.00 -27.00   0.50    0.10    --  -99.00 125.00-180.00   54
 24  ω   -168.00 -85.00   0.50    0.10    --  -99.00 -15.00 -90.00  166
 25  ω   -161.00-111.00   0.50    0.10    --  -99.00 -94.00 -30.00  100
 26  ω    -79.00 -27.00   0.50    0.10    --  -99.00  77.00  60.00  104
 27  ω   -167.00 -93.00   0.50    0.10    --  -99.00 -69.00-145.04  148
 28  ω   -126.00-100.00   0.50    0.10    --  -99.00 147.00  42.84   52
 29  ω   -126.00 -63.00   0.50    0.10    --  -99.00 144.00 128.90  126
 30  ω   -143.00-118.00   0.50    0.10    --  -99.00-132.00-138.00   50
 31  ω   -168.00 -99.00   0.50    0.10    --  -99.00 -30.00  90.00  138
 32  ω   -111.00 -43.00   0.50    0.10    --  -99.00 125.00 -30.00  136
 33  ω   -164.00 -85.00   0.50    0.10    --  -99.00 -94.00-180.00  158
 34  ω    -56.00 -28.00   0.50    0.10    --  -99.00 147.00  42.84   56
 35  ω    -68.00 -40.00   0.50    0.10    --  -99.00  61.00 150.00   56
 36  ω   -112.00 -59.00   0.50    0.10    --  -99.00 125.00-180.00  106
 37  ω     33.00  59.00   0.50    0.10    --  103.25-125.00  90.00   52
 38  ω     50.00  76.00   0.50    0.10    --  103.25-125.00 120.00   52
 39  ω     34.00  73.00   0.50    0.10    --  103.25 -94.00  60.00   78
 40  ω     31.00  75.00   0.50    0.10    --  103.25 -61.00-180.00   88
 41  ω     36.00  75.00   0.50    0.10    --  103.25 -61.00-120.00   78
 42  ω     34.00 109.00   0.50    0.10    --  103.25 -77.00  60.00  150
 43  ω     77.00 110.00   0.50    0.10    --  103.25-125.00 120.00   66
 44  ω     71.00  97.00   0.50    0.10    --  103.25 -94.00-120.00   52
 45  ω     35.00  87.00   0.50    0.10    --  103.25 -77.00-120.00  104
 46  ω     32.00  70.00   0.50    0.10    --  103.25 -61.00  90.00   76
 47  ω     35.00  74.00   0.50    0.10    --  103.25 -61.00 120.00   78
 48  ω     66.00 100.00   0.50    0.10    --  103.25-125.00  90.00   68
 49  ω     82.00 169.00   0.50    0.10    --  103.25  77.00   0.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0261995000
_diffrn_orient_matrix_UB_12      -0.0975409000
_diffrn_orient_matrix_UB_13      0.0261943000
_diffrn_orient_matrix_UB_21      0.0428431000
_diffrn_orient_matrix_UB_22      0.0813970000
_diffrn_orient_matrix_UB_23      0.1039150000
_diffrn_orient_matrix_UB_31      -0.1265538000
_diffrn_orient_matrix_UB_32      -0.0415441000
_diffrn_orient_matrix_UB_33      0.0025139000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8055
_reflns_number_total             8863
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.096
_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)+(0.1233P)²+0.7657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.1966
_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. Others
 Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=
 Sof(H32F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
 Fixed Sof: O1(0.5) O2(0.5) N3(0.5) H2(0.5)
3.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C27(H27)
3.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C45(H45A,H45B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C19(H19),
 C22(H22), C23(H23), C24(H24), C25(H25), C36(H36), C38(H38)
3.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F), C30A(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   geom
_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 0.500000 1.000000 0.500000 0.03988(16) Uani 1 2 d S T P . .
O1 O 0.0682(3) 0.9448(3) 0.2404(3) 0.0609(9) Uani 0.5 1 d . . . A 1
O2 O 0.0945(3) 0.8186(3) 0.1278(2) 0.0637(9) Uani 0.5 1 d . . . A 1
N1 N 0.39825(15) 0.95798(14) 0.38723(11) 0.0394(4) Uani 1 1 d . . . . .
N2 N 0.53206(14) 0.86900(14) 0.44976(11) 0.0383(4) Uani 1 1 d . . . . .
N3 N 0.1290(3) 0.8918(3) 0.2089(2) 0.0432(8) Uani 0.5 1 d . . . A 1
N4 N 0.46703(13) 0.51246(12) 0.33437(11) 0.0336(3) Uani 1 1 d . . . . .
C1 C 0.31688(15) 1.00035(15) 0.35800(12) 0.0330(4) Uani 1 1 d . . . . .
C2 C 0.24722(17) 0.91659(18) 0.26576(14) 0.0413(4) Uani 1 1 d . . . . .
H2 H 0.182886 0.922077 0.226725 0.050 Uiso 0.5 1 calc R . . A 2
C3 C 0.29142(17) 0.82556(17) 0.24397(13) 0.0387(4) Uani 1 1 d . . . . .
H3 H 0.263135 0.760230 0.188210 0.046 Uiso 1 1 calc R . . . .
C4 C 0.38657(17) 0.85154(15) 0.32222(13) 0.0359(4) Uani 1 1 d . . . . .
C5 C 0.46797(16) 0.80438(15) 0.36131(12) 0.0347(4) Uani 1 1 d . . . . .
C6 C 0.49528(15) 0.69521(15) 0.32880(12) 0.0322(4) Uani 1 1 d . . . . .
H6 H 0.517349 0.683656 0.272548 0.039 Uiso 1 1 calc R . . . .
C7 C 0.60035(15) 0.71120(15) 0.41288(12) 0.0322(4) Uani 1 1 d . . . . .
H7 H 0.672912 0.720361 0.396602 0.039 Uiso 1 1 calc R . . . .
C8 C 0.61185(16) 0.82548(15) 0.49050(13) 0.0335(4) Uani 1 1 d . . . . .
C9 C 0.39748(16) 0.58454(15) 0.31698(13) 0.0340(4) Uani 1 1 d . . . . .
H9 H 0.363609 0.606159 0.366925 0.041 Uiso 1 1 calc R . . . .
C10 C 0.29815(16) 0.52167(16) 0.22567(14) 0.0369(4) Uani 1 1 d . . . . .
C11 C 0.19132(17) 0.54126(18) 0.21456(15) 0.0435(4) Uani 1 1 d . . . . .
H11 H 0.180355 0.594797 0.263982 0.052 Uiso 1 1 calc R . . . .
C12 C 0.10034(18) 0.4808(2) 0.12936(17) 0.0512(5) Uani 1 1 d . . . . .
H12 H 0.029236 0.495098 0.121270 0.061 Uiso 1 1 calc R . . . .
C13 C 0.11637(19) 0.3994(2) 0.05700(17) 0.0521(5) Uani 1 1 d . . . . .
H13 H 0.055197 0.357932 0.000476 0.063 Uiso 1 1 calc R . . . .
C14 C 0.22250(18) 0.37910(19) 0.06785(15) 0.0457(5) Uani 1 1 d . . . . .
H14 H 0.231738 0.323227 0.018897 0.055 Uiso 1 1 calc R . . . .
C15 C 0.31624(17) 0.44197(16) 0.15197(14) 0.0379(4) Uani 1 1 d . . . . .
C16 C 0.43348(16) 0.42855(15) 0.16738(13) 0.0360(4) Uani 1 1 d . . . . .
C17 C 0.47319(18) 0.38153(17) 0.09392(14) 0.0400(4) Uani 1 1 d . . . . .
H17 H 0.423787 0.357524 0.033346 0.048 Uiso 1 1 calc R . . . .
C18 C 0.58396(19) 0.36910(18) 0.10773(15) 0.0421(4) Uani 1 1 d . . . . .
C19 C 0.65379(18) 0.40345(18) 0.19884(14) 0.0411(4) Uani 1 1 d . . . . .
H19 H 0.727602 0.394718 0.209742 0.049 Uiso 1 1 calc R . . . .
C20 C 0.61833(17) 0.45070(16) 0.27524(14) 0.0368(4) Uani 1 1 d . . . . .
C21 C 0.68895(17) 0.47838(16) 0.37133(14) 0.0380(4) Uani 1 1 d . . . . .
C22 C 0.7817(2) 0.4370(2) 0.39215(16) 0.0484(5) Uani 1 1 d . . . . .
H22 H 0.805683 0.396819 0.344407 0.058 Uiso 1 1 calc R . . . .
C23 C 0.8381(2) 0.4549(2) 0.48231(18) 0.0525(5) Uani 1 1 d . . . . .
H23 H 0.901917 0.429784 0.495442 0.063 Uiso 1 1 calc R . . . .
C24 C 0.7996(2) 0.51027(19) 0.55332(16) 0.0474(5) Uani 1 1 d . . . . .
H24 H 0.834865 0.518979 0.613716 0.057 Uiso 1 1 calc R . . . .
C25 C 0.70848(19) 0.55259(16) 0.53415(14) 0.0414(4) Uani 1 1 d . . . . .
H25 H 0.682459 0.589426 0.581825 0.050 Uiso 1 1 calc R . . . .
C26 C 0.65571(17) 0.54056(15) 0.44451(14) 0.0362(4) Uani 1 1 d . . . . .
C27 C 0.56097(16) 0.59186(15) 0.42384(13) 0.0342(4) Uani 1 1 d . . . . .
H27 H 0.525669 0.602878 0.473423 0.041 Uiso 1 1 calc R . . . .
C28 C 0.50757(16) 0.46554(15) 0.25942(13) 0.0336(4) Uani 1 1 d . . . . .
C29 C 0.6254(2) 0.3171(2) 0.02520(16) 0.0498(5) Uani 1 1 d . . . . .
C30 C 0.6043(11) 0.3783(10) -0.0392(8) 0.073(3) Uani 0.494(14) 1 d . . . B 1
H30A H 0.525314 0.380548 -0.051138 0.109 Uiso 0.494(14) 1 calc GR . . B 1
H30B H 0.614423 0.337108 -0.096842 0.109 Uiso 0.494(14) 1 calc GR . . B 1
H30C H 0.659792 0.456062 -0.010480 0.109 Uiso 0.494(14) 1 calc GR . . B 1
C31 C 0.5452(11) 0.1861(6) -0.0294(7) 0.078(3) Uani 0.494(14) 1 d . . . B 1
H31A H 0.558516 0.144971 0.009480 0.117 Uiso 0.494(14) 1 calc GR . . B 1
H31B H 0.564466 0.152908 -0.084414 0.117 Uiso 0.494(14) 1 calc GR . . B 1
H31C H 0.463698 0.180464 -0.046556 0.117 Uiso 0.494(14) 1 calc GR . . B 1
C32 C 0.7478(8) 0.3179(12) 0.0519(5) 0.078(3) Uani 0.494(14) 1 d . . . B 1
H32A H 0.800508 0.396269 0.088510 0.118 Uiso 0.494(14) 1 calc GR . . B 1
H32B H 0.767577 0.285859 -0.003049 0.118 Uiso 0.494(14) 1 calc GR . . B 1
H32C H 0.755142 0.272278 0.087773 0.118 Uiso 0.494(14) 1 calc GR . . B 1
C33 C 0.68466(15) 0.88494(15) 0.58142(12) 0.0326(4) Uani 1 1 d . . . . .
C34 C 0.77038(15) 0.84081(15) 0.62723(13) 0.0336(4) Uani 1 1 d . . . . .
C35 C 0.87647(17) 0.84568(17) 0.60826(15) 0.0408(4) Uani 1 1 d . . . . .
C36 C 0.95829(19) 0.8121(2) 0.65764(18) 0.0506(5) Uani 1 1 d . . . . .
H36 H 1.027557 0.813365 0.643641 0.061 Uiso 1 1 calc R . . . .
C37 C 0.9401(2) 0.7767(2) 0.72739(17) 0.0500(5) Uani 1 1 d . . . . .
C38 C 0.8349(2) 0.77242(18) 0.74552(15) 0.0453(5) Uani 1 1 d . . . . .
H38 H 0.821112 0.748053 0.791525 0.054 Uiso 1 1 calc R . . . .
C39 C 0.74942(17) 0.80359(16) 0.69679(13) 0.0378(4) Uani 1 1 d . . . . .
C40 C 0.9060(2) 0.8921(2) 0.53875(17) 0.0509(5) Uani 1 1 d . . . . .
H40A H 0.877487 0.829589 0.478277 0.076 Uiso 1 1 calc GR . . . .
H40B H 0.990103 0.927309 0.556952 0.076 Uiso 1 1 calc GR . . . .
H40C H 0.869145 0.948930 0.536788 0.076 Uiso 1 1 calc GR . . . .
C41 C 0.63515(19) 0.79404(19) 0.71700(15) 0.0455(5) Uani 1 1 d . . . . .
H41A H 0.628895 0.869786 0.741021 0.068 Uiso 1 1 calc GR . . . .
H41B H 0.633508 0.761069 0.762152 0.068 Uiso 1 1 calc GR . . . .
H41C H 0.570091 0.745170 0.660721 0.068 Uiso 1 1 calc GR . . . .
C42 C 1.0310(3) 0.7414(3) 0.7805(2) 0.0693(7) Uani 1 1 d . . . . .
H42A H 1.035502 0.670807 0.739596 0.104 Uiso 1 1 calc GR . . . .
H42B H 1.008602 0.729483 0.830855 0.104 Uiso 1 1 calc GR . . . .
H42C H 1.106698 0.801569 0.804990 0.104 Uiso 1 1 calc GR . . . .
C43 C 0.2714(4) 1.0530(4) 0.0113(3) 0.0974(11) Uani 1 1 d . . . . .
H43A H 0.255347 1.026528 -0.054645 0.146 Uiso 1 1 calc GR . . . .
H43B H 0.335057 1.030832 0.037849 0.146 Uiso 1 1 calc GR . . . .
H43C H 0.293297 1.135982 0.038599 0.146 Uiso 1 1 calc GR . . . .
C44 C 0.1616(3) 0.9988(3) 0.0307(2) 0.0773(8) Uani 1 1 d . . . . .
H44A H 0.142341 0.915244 0.005124 0.093 Uiso 1 1 calc R . . . .
H44B H 0.179253 1.025371 0.097497 0.093 Uiso 1 1 calc R . . . .
C45 C 0.0546(3) 1.0265(3) -0.0092(2) 0.0726(8) Uani 1 1 d . . . . .
H45A H 0.074031 1.110116 0.016473 0.087 Uiso 1 1 calc R . . . .
H45B H 0.037287 1.000195 -0.075934 0.087 Uiso 1 1 calc R . . . .
C31A C 0.6250(12) 0.1986(7) 0.0165(7) 0.085(3) Uani 0.506(14) 1 d . . . B 2
H31D H 0.686179 0.205168 0.068588 0.128 Uiso 0.506(14) 1 calc GR . . B 2
H31E H 0.638875 0.160027 -0.040102 0.128 Uiso 0.506(14) 1 calc GR . . B 2
H31F H 0.549749 0.154473 0.015264 0.128 Uiso 0.506(14) 1 calc GR . . B 2
C32A C 0.7596(8) 0.3916(12) 0.0500(6) 0.100(4) Uani 0.506(14) 1 d . . . B 2
H32D H 0.765146 0.468373 0.054517 0.151 Uiso 0.506(14) 1 calc GR . . B 2
H32E H 0.789322 0.355453 0.002139 0.151 Uiso 0.506(14) 1 calc GR . . B 2
H32F H 0.805426 0.395888 0.108429 0.151 Uiso 0.506(14) 1 calc GR . . B 2
C30A C 0.5578(14) 0.3182(15) -0.0626(7) 0.098(4) Uani 0.506(14) 1 d . . . B 2
H30D H 0.480411 0.260684 -0.086943 0.146 Uiso 0.506(14) 1 calc GR . . B 2
H30E H 0.598304 0.301354 -0.107000 0.146 Uiso 0.506(14) 1 calc GR . . B 2
H30F H 0.550724 0.393417 -0.050689 0.146 Uiso 0.506(14) 1 calc GR . . B 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 1.7827(17) . ?
Ni1 N1 1.7827(17) 2_676 ?
Ni1 N2 1.8062(16) 2_676 ?
Ni1 N2 1.8063(16) . ?
O1 N3 1.217(5) . ?
O2 N3 1.238(5) . ?
N1 C1 1.325(2) . ?
N1 C4 1.383(2) . ?
N2 C5 1.324(2) . ?
N2 C8 1.393(2) . ?
N3 C2 1.434(4) . ?
N4 C9 1.463(2) . ?
N4 C27 1.479(2) . ?
N4 C28 1.419(2) . ?
C1 C2 1.431(3) . ?
C1 C33 1.495(2) 2_676 ?
C2 C3 1.392(3) . ?
C3 C4 1.397(3) . ?
C4 C5 1.431(3) . ?
C5 C6 1.488(2) . ?
C6 C7 1.569(3) . ?
C6 C9 1.564(2) . ?
C7 C8 1.544(2) . ?
C7 C27 1.589(2) . ?
C8 C33 1.373(3) . ?
C9 C10 1.503(3) . ?
C10 C11 1.386(3) . ?
C10 C15 1.397(3) . ?
C11 C12 1.394(3) . ?
C12 C13 1.381(3) . ?
C13 C14 1.382(3) . ?
C14 C15 1.400(3) . ?
C15 C16 1.475(3) . ?
C16 C17 1.394(3) . ?
C16 C28 1.408(3) . ?
C17 C18 1.392(3) . ?
C18 C19 1.385(3) . ?
C18 C29 1.538(3) . ?
C19 C20 1.399(3) . ?
C20 C21 1.473(3) . ?
C20 C28 1.405(3) . ?
C21 C22 1.397(3) . ?
C21 C26 1.400(3) . ?
C22 C23 1.379(3) . ?
C23 C24 1.386(3) . ?
C24 C25 1.384(3) . ?
C25 C26 1.385(3) . ?
C26 C27 1.506(3) . ?
C29 C30 1.517(11) . ?
C29 C31 1.569(8) . ?
C29 C32 1.472(8) . ?
C29 C31A 1.497(8) . ?
C29 C32A 1.588(8) . ?
C29 C30A 1.480(11) . ?
C33 C34 1.488(3) . ?
C34 C35 1.402(3) . ?
C34 C39 1.409(3) . ?
C35 C36 1.387(3) . ?
C35 C40 1.508(3) . ?
C36 C37 1.390(4) . ?
C37 C38 1.386(3) . ?
C37 C42 1.509(3) . ?
C38 C39 1.392(3) . ?
C39 C41 1.504(3) . ?
C43 C44 1.520(5) . ?
C44 C45 1.513(5) . ?
C45 C45 1.499(7) 2_575 ?

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 N1 180.0 . 2_676 ?
N1 Ni1 N2 86.20(7) 2_676 2_676 ?
N1 Ni1 N2 93.80(7) 2_676 . ?
N1 Ni1 N2 93.80(7) . 2_676 ?
N1 Ni1 N2 86.20(7) . . ?
N2 Ni1 N2 180.0 2_676 . ?
C1 N1 Ni1 131.20(13) . . ?
C1 N1 C4 112.79(16) . . ?
C4 N1 Ni1 114.89(13) . . ?
C5 N2 Ni1 114.36(14) . . ?
C5 N2 C8 115.86(16) . . ?
C8 N2 Ni1 129.77(13) . . ?
O1 N3 O2 122.7(4) . . ?
O1 N3 C2 119.7(3) . . ?
O2 N3 C2 117.5(3) . . ?
C9 N4 C27 102.90(14) . . ?
C28 N4 C9 112.13(15) . . ?
C28 N4 C27 115.19(14) . . ?
N1 C1 C2 105.09(16) . . ?
N1 C1 C33 120.63(16) . 2_676 ?
C2 C1 C33 134.25(17) . 2_676 ?
C1 C2 N3 132.0(2) . . ?
C3 C2 N3 115.6(2) . . ?
C3 C2 C1 108.93(17) . . ?
C2 C3 C4 106.59(17) . . ?
N1 C4 C3 106.57(17) . . ?
N1 C4 C5 110.20(16) . . ?
C3 C4 C5 142.93(17) . . ?
N2 C5 C4 114.17(16) . . ?
N2 C5 C6 109.98(16) . . ?
C4 C5 C6 135.74(16) . . ?
C5 C6 C7 104.24(14) . . ?
C5 C6 C9 114.66(15) . . ?
C9 C6 C7 102.73(14) . . ?
C6 C7 C27 103.17(13) . . ?
C8 C7 C6 103.53(14) . . ?
C8 C7 C27 120.29(15) . . ?
N2 C8 C7 105.96(15) . . ?
C33 C8 N2 121.59(16) . . ?
C33 C8 C7 132.38(17) . . ?
N4 C9 C6 101.74(14) . . ?
N4 C9 C10 112.10(15) . . ?
C10 C9 C6 117.31(15) . . ?
C11 C10 C9 121.29(17) . . ?
C11 C10 C15 120.69(18) . . ?
C15 C10 C9 118.02(17) . . ?
C10 C11 C12 120.03(19) . . ?
C13 C12 C11 119.6(2) . . ?
C12 C13 C14 120.6(2) . . ?
C13 C14 C15 120.5(2) . . ?
C10 C15 C14 118.49(18) . . ?
C10 C15 C16 117.92(17) . . ?
C14 C15 C16 123.59(18) . . ?
C17 C16 C15 122.09(18) . . ?
C17 C16 C28 119.29(18) . . ?
C28 C16 C15 118.62(16) . . ?
C18 C17 C16 122.54(19) . . ?
C17 C18 C29 121.31(19) . . ?
C19 C18 C17 116.95(18) . . ?
C19 C18 C29 121.72(19) . . ?
C18 C19 C20 122.98(19) . . ?
C19 C20 C21 122.60(18) . . ?
C19 C20 C28 118.86(18) . . ?
C28 C20 C21 118.42(16) . . ?
C22 C21 C20 122.67(18) . . ?
C22 C21 C26 118.48(19) . . ?
C26 C21 C20 118.63(17) . . ?
C23 C22 C21 121.1(2) . . ?
C22 C23 C24 119.9(2) . . ?
C25 C24 C23 119.8(2) . . ?
C24 C25 C26 120.5(2) . . ?
C21 C26 C27 119.05(17) . . ?
C25 C26 C21 120.00(18) . . ?
C25 C26 C27 120.94(17) . . ?
N4 C27 C7 104.00(14) . . ?
N4 C27 C26 110.67(15) . . ?
C26 C27 C7 116.74(14) . . ?
C16 C28 N4 119.46(16) . . ?
C20 C28 N4 121.16(17) . . ?
C20 C28 C16 119.33(16) . . ?
C18 C29 C31 107.5(3) . . ?
C18 C29 C32A 108.4(3) . . ?
C30 C29 C18 108.3(4) . . ?
C30 C29 C31 107.9(5) . . ?
C32 C29 C18 114.4(3) . . ?
C32 C29 C30 112.4(6) . . ?
C32 C29 C31 106.1(5) . . ?
C31A C29 C18 108.3(3) . . ?
C31A C29 C32A 105.6(6) . . ?
C30A C29 C18 113.7(5) . . ?
C30A C29 C31A 113.2(6) . . ?
C30A C29 C32A 107.3(7) . . ?
C8 C33 C1 122.07(17) . 2_676 ?
C8 C33 C34 123.01(16) . . ?
C34 C33 C1 114.92(15) . 2_676 ?
C35 C34 C33 120.86(17) . . ?
C35 C34 C39 119.61(18) . . ?
C39 C34 C33 119.26(16) . . ?
C34 C35 C40 121.41(18) . . ?
C36 C35 C34 119.18(19) . . ?
C36 C35 C40 119.35(19) . . ?
C35 C36 C37 122.1(2) . . ?
C36 C37 C42 121.0(2) . . ?
C38 C37 C36 118.1(2) . . ?
C38 C37 C42 120.9(2) . . ?
C37 C38 C39 121.8(2) . . ?
C34 C39 C41 120.98(18) . . ?
C38 C39 C34 119.15(18) . . ?
C38 C39 C41 119.85(18) . . ?
C45 C44 C43 114.2(3) . . ?
C45 C45 C44 114.8(3) 2_575 . ?

_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 1.539
_oxdiff_exptl_absorpt_empirical_full_min 0.678
####################################################################### 
# 
# 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_ov_osylid_auto
_database_code_depnum_ccdc_archive 'CCDC 2116824'
loop_
_audit_author_name
_audit_author_address
'Sebastian Koniarz'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_audit_creation_date             2021-05-27
_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        ?
_chemical_formula_moiety         'C84 H64 N6 Ni, 2(C6 H6)'
_chemical_formula_sum            'C96 H76 N6 Ni'
_chemical_formula_weight         1372.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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                   11.8776(7)
_cell_length_b                   12.4674(5)
_cell_length_c                   13.0460(7)
_cell_angle_alpha                104.320(4)
_cell_angle_beta                 108.420(5)
_cell_angle_gamma                98.286(4)
_cell_volume                     1723.27(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7147
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.6960
_cell_measurement_theta_min      3.7420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.75a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             722
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -5 6 0.0563
-7 0 6 0.0368
7 0 -6 0.0348
7 -2 -4 0.0353
6 -6 0 0.0694
3 -8 -1 0.0641
1 7 2 0.0445
2 1 6 0.0329
-2 -1 -6 0.0110
1 -8 2 0.0671
-7 3 -1 0.0058
-7 -1 1 0.0130

_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.044
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
-5.1663 -4.5540 5.9608 0.0500 0.8970 0.4391
-6.8631 -0.3718 6.0311 -0.2522 0.9676 -0.0092
6.8631 0.3718 -6.0311 0.2522 -0.9676 0.0092
7.4238 -2.0213 -4.1691 0.5331 -0.8316 0.1558
5.6576 -6.2815 0.1170 0.8102 -0.3141 0.4948
2.8552 -7.5213 -0.9201 0.4586 -0.1740 0.8715
0.5129 6.7427 1.6560 -0.0100 -0.0025 -0.9999
2.2974 1.4450 5.7253 0.6667 0.2553 -0.7002
-2.2974 -1.4450 -5.7253 -0.6667 -0.2553 0.7002
1.0434 -8.0901 1.9346 0.5071 0.1854 0.8417
-6.9488 3.3624 -0.7782 -0.9178 0.3970 -0.0097
-7.1392 -1.2299 1.3407 -0.6332 0.6376 0.4387

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19555
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         65.000
_diffrn_reflns_theta_min         3.759
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     66.00 109.00   0.50    5.00    --   59.37  30.00  60.00   86
  2  ω     20.00  66.00   0.50    5.00    --   59.37-126.00  30.00   92
  3  ω     28.00  61.00   0.50    5.00    --   59.37 -95.00-150.00   66
  4  ω     11.00  37.00   0.50    5.00    --   59.37 -30.00  60.00   52
  5  ω     10.00  36.00   0.50    5.00    --   59.37 -30.00 -90.00   52
  6  ω     11.00  37.00   0.50    5.00    --   59.37 -30.00  30.00   52
  7  ω     61.00  97.00   0.50    5.00    --   59.37  30.00-150.00   72
  8  ω     64.00 109.00   0.50    5.00    --   59.37  30.00 -90.00   90
  9  ω     10.00  35.00   0.50    5.00    --   59.37 -30.00-120.00   50
 10  ω    -96.00 -62.00   0.50    5.00    --  -61.12 -30.00  90.00   68
 11  ω     34.00  69.00   0.50    5.00    --   73.92 -95.00-120.00   70
 12  ω     68.00 107.00   0.50    5.00    --   73.92   0.00-120.00   78
 13  ω     42.00  82.00   0.50    5.00    --   73.92 -95.00  60.00   80
 14  ω     38.00  64.00   0.50    5.00    --   73.92 -95.00 120.00   52
 15  ω     38.00  66.00   0.50    5.00    --   73.92 -95.00 -60.00   56
 16  ω     37.00  63.00   0.50    5.00    --   73.92 -95.00  30.00   52
 17  ω     40.00  66.00   0.50    5.00    --   73.92   0.00-120.00   52
 18  ω   -117.00 -77.00   0.50    5.00    --  -74.77-126.00 -60.00   80
 19  ω   -120.00 -95.00   0.50    5.00    --  -74.77-126.00 120.00   50
 20  ω   -121.00 -85.00   0.50    5.00    --  -74.77 -30.00   0.00   72
 21  ω   -119.00 -93.00   0.50    5.00    --  -74.77 -30.00 -90.00   52
 22  ω   -121.00 -88.00   0.50    5.00    --  -75.16 -30.00 -30.00   66
 23  ω   -105.00 -67.00   0.50    5.00    --  -75.16 126.00 -90.00   76
 24  ω   -106.00 -34.00   0.50    5.00    --  -75.16 126.00 120.00  144
 25  ω    -62.00 -34.00   0.50    5.00    --  -75.16 126.00 -90.00   56
 26  ω     46.00  73.00   0.50    5.00    --   79.25 -95.00-120.00   54
 27  ω     39.00  64.00   0.50    5.00    --   79.25 -95.00 150.00   50
 28  ω     46.00 123.00   0.50    5.00    --   79.25  15.00-180.00  154
 29  ω     80.00 123.00   0.50    5.00    --   79.25  30.00 -60.00   86
 30  ω     54.00 126.00   0.50    5.00    --   79.25  15.00 -90.00  144
 31  ω     84.00 111.00   0.50    5.00    --   79.25-126.00  60.00   54
 32  ω     46.00 111.00   0.50    5.00    --   79.25-126.00-120.00  130
 33  ω     84.00 111.00   0.50    5.00    --   79.25-126.00 -90.00   54
 34  ω     92.00 120.00   0.50    5.00    --   79.25  15.00 120.00   56
 35  ω     62.00  89.00   0.50    5.00    --   79.25  15.00 120.00   54
 36  ω     41.00 111.00   0.50    5.00    --   79.25-126.00  30.00  140
 37  ω     42.00  67.00   0.50    5.00    --   79.25 -95.00 -30.00   50
 38  ω     94.00 121.00   0.50    5.00    --   83.00-138.00 117.33   54
 39  ω     41.00 103.00   0.50    5.00    --   83.00-109.00 127.40  124
 40  ω     39.00  87.00   0.50    5.00    --   83.00-138.00 117.33   96
 41  ω     44.00 104.00   0.50    5.00    --   83.00-108.00 -66.18  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1088383000
_diffrn_orient_matrix_UB_12      -0.0294639000
_diffrn_orient_matrix_UB_13      0.0802153000
_diffrn_orient_matrix_UB_21      -0.0724485000
_diffrn_orient_matrix_UB_22      -0.0138086000
_diffrn_orient_matrix_UB_23      0.0771448000
_diffrn_orient_matrix_UB_31      -0.0524861000
_diffrn_orient_matrix_UB_32      -0.1273371000
_diffrn_orient_matrix_UB_33      -0.0691038000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4069
_reflns_number_total             5833
_reflns_odcompleteness_completeness 95.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.41.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.75a (Rigaku OD, 2020)'
_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    ?
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         5833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0705
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²+3.3640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1966
_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:
 C8(H8), C55(H55), C43(H43), C42(H42), C40(H40), C7(H7), C24(H24), C32(H32),
 C41(H41), C53(H53), C34(H34), C27(H27), C25(H25), C26(H26), C104(H104),
 C103(H103), C102(H102), C101(H101), C105(H105), C100(H100)
2.b Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_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 0.500000 0.000000 0.500000 0.0354(3) Uani 1 2 d S T P . .
N1 N 0.3286(3) 0.4307(3) 0.4929(3) 0.0341(8) Uani 1 1 d . . . . .
N21 N 0.4555(3) 0.1290(3) 0.4853(3) 0.0349(8) Uani 1 1 d . . . . .
N22 N 0.4937(3) 0.0452(3) 0.6377(3) 0.0344(8) Uani 1 1 d . . . . .
C44 C 0.3697(4) 0.4275(3) 0.3212(3) 0.0340(9) Uani 1 1 d . . . . .
C51 C 0.3524(4) 0.1171(3) 0.1751(3) 0.0326(9) Uani 1 1 d . . . . .
C56 C 0.4139(4) 0.1325(3) 0.1010(3) 0.0349(9) Uani 1 1 d . . . . .
C2 C 0.3858(4) 0.2826(3) 0.5394(3) 0.0334(9) Uani 1 1 d . . . . .
C22 C 0.3405(4) 0.3769(3) 0.5757(3) 0.0329(9) Uani 1 1 d . . . . .
C15 C 0.3630(4) 0.3732(3) 0.4057(3) 0.0330(9) Uani 1 1 d . . . . .
C4 C 0.4249(4) 0.1679(3) 0.3893(3) 0.0330(9) Uani 1 1 d . . . . .
C6 C 0.5391(4) 0.0070(3) 0.7280(3) 0.0329(9) Uani 1 1 d . . . . .
C52 C 0.2271(4) 0.1070(3) 0.1418(3) 0.0344(9) Uani 1 1 d . . . . .
C8 C 0.4928(4) 0.1770(3) 0.7878(3) 0.0362(10) Uani 1 1 d . . . . .
H8 H 0.482035 0.243555 0.834149 0.043 Uiso 1 1 calc R . . . .
C3 C 0.3919(4) 0.2754(3) 0.4300(3) 0.0326(9) Uani 1 1 d . . . . .
C5 C 0.4200(4) 0.0993(3) 0.2859(3) 0.0329(9) Uani 1 1 d . . . . .
C39 C 0.3259(4) 0.5265(3) 0.3197(3) 0.0368(10) Uani 1 1 d . . . . .
C54 C 0.2194(4) 0.1262(3) -0.0409(3) 0.0358(10) Uani 1 1 d . . . . .
C23 C 0.3003(4) 0.4210(3) 0.6662(3) 0.0354(9) Uani 1 1 d . . . . .
C55 C 0.3432(4) 0.1368(3) -0.0064(3) 0.0363(10) Uani 1 1 d . . . . .
H55 H 0.382980 0.147388 -0.057185 0.044 Uiso 1 1 calc R . . . .
C9 C 0.4655(4) 0.1470(3) 0.6701(3) 0.0338(9) Uani 1 1 d . . . . .
C43 C 0.4235(4) 0.3847(3) 0.2435(3) 0.0367(10) Uani 1 1 d . . . . .
H43 H 0.458944 0.321823 0.249162 0.044 Uiso 1 1 calc R . . . .
C42 C 0.4260(4) 0.4322(3) 0.1585(4) 0.0384(10) Uani 1 1 d . . . . .
H42 H 0.460198 0.401050 0.104604 0.046 Uiso 1 1 calc R . . . .
C40 C 0.3299(4) 0.5739(3) 0.2331(4) 0.0387(10) Uani 1 1 d . . . . .
H40 H 0.299379 0.639801 0.229370 0.046 Uiso 1 1 calc R . . . .
C7 C 0.5393(4) 0.0894(3) 0.8242(3) 0.0360(10) Uani 1 1 d . . . . .
H7 H 0.566002 0.086452 0.899950 0.043 Uiso 1 1 calc R . . . .
C59 C 0.5493(4) 0.1525(3) 0.1359(4) 0.0394(10) Uani 1 1 d . . . . .
H59A H 0.586276 0.167993 0.218313 0.059 Uiso 1 1 calc GR . . . .
H59B H 0.580772 0.217968 0.115506 0.059 Uiso 1 1 calc GR . . . .
H59C H 0.569766 0.084527 0.096860 0.059 Uiso 1 1 calc GR . . . .
C24 C 0.3029(4) 0.3660(3) 0.7485(4) 0.0386(10) Uani 1 1 d . . . . .
H24 H 0.330739 0.297800 0.742964 0.046 Uiso 1 1 calc R . . . .
C29 C 0.2460(4) 0.5745(3) 0.5834(4) 0.0376(10) Uani 1 1 d . . . . .
C32 C 0.2328(4) 0.6745(3) 0.4115(4) 0.0382(10) Uani 1 1 d . . . . .
H32 H 0.229025 0.709023 0.353617 0.046 Uiso 1 1 calc R . . . .
C30 C 0.2847(4) 0.5286(3) 0.4949(4) 0.0363(10) Uani 1 1 d . . . . .
C31 C 0.2802(4) 0.5778(3) 0.4076(4) 0.0363(10) Uani 1 1 d . . . . .
C33 C 0.1912(4) 0.7220(3) 0.4959(4) 0.0396(10) Uani 1 1 d . . . . .
C41 C 0.3771(4) 0.5269(4) 0.1541(4) 0.0416(10) Uani 1 1 d . . . . .
H41 H 0.376479 0.559358 0.095363 0.050 Uiso 1 1 calc R . . . .
C28 C 0.2540(4) 0.5191(3) 0.6717(4) 0.0364(10) Uani 1 1 d . . . . .
C53 C 0.1618(4) 0.1130(3) 0.0347(3) 0.0360(10) Uani 1 1 d . . . . .
H53 H 0.076513 0.107936 0.012835 0.043 Uiso 1 1 calc R . . . .
C35 C 0.1320(4) 0.8233(3) 0.4970(4) 0.0415(10) Uani 1 1 d . . . . .
C34 C 0.1985(4) 0.6706(3) 0.5808(4) 0.0398(10) Uani 1 1 d . . . . .
H34 H 0.170077 0.702247 0.639247 0.048 Uiso 1 1 calc R . . . .
C27 C 0.2159(4) 0.5608(4) 0.7622(4) 0.0417(10) Uani 1 1 d . . . . .
H27 H 0.184503 0.627031 0.767216 0.050 Uiso 1 1 calc R . . . .
C25 C 0.2661(4) 0.4086(4) 0.8369(4) 0.0411(10) Uani 1 1 d . . . . .
H25 H 0.269843 0.371018 0.892563 0.049 Uiso 1 1 calc R . . . .
C57 C 0.1554(4) 0.0833(4) 0.2152(4) 0.0390(10) Uani 1 1 d . . . . .
H57A H 0.180876 0.022851 0.246044 0.059 Uiso 1 1 calc GR . . . .
H57B H 0.067808 0.058857 0.168900 0.059 Uiso 1 1 calc GR . . . .
H57C H 0.171339 0.152832 0.277826 0.059 Uiso 1 1 calc GR . . . .
C1 C 0.4334(4) 0.1918(3) 0.5735(3) 0.0333(9) Uani 1 1 d . . . . .
C26 C 0.2232(5) 0.5071(4) 0.8442(4) 0.0470(11) Uani 1 1 d . . . . .
H26 H 0.198803 0.537733 0.905787 0.056 Uiso 1 1 calc R . . . .
C58 C 0.1455(4) 0.1289(4) -0.1575(4) 0.0432(11) Uani 1 1 d . . . . .
H58A H 0.200721 0.149668 -0.195354 0.065 Uiso 1 1 calc GR . . . .
H58B H 0.096631 0.185375 -0.150281 0.065 Uiso 1 1 calc GR . . . .
H58C H 0.091006 0.053427 -0.202670 0.065 Uiso 1 1 calc GR . . . .
C36 C 0.1888(5) 0.9147(4) 0.6134(4) 0.0471(12) Uani 1 1 d . . . . .
H36A H 0.173221 0.883176 0.670781 0.071 Uiso 1 1 calc GR . . . .
H36B H 0.152336 0.980148 0.611038 0.071 Uiso 1 1 calc GR . . . .
H36C H 0.277185 0.939330 0.633109 0.071 Uiso 1 1 calc GR . . . .
C37 C 0.1488(5) 0.8790(4) 0.4080(4) 0.0495(12) Uani 1 1 d . . . . .
H37A H 0.236289 0.905939 0.424538 0.074 Uiso 1 1 calc GR . . . .
H37B H 0.110446 0.943583 0.410797 0.074 Uiso 1 1 calc GR . . . .
H37C H 0.110447 0.822718 0.332006 0.074 Uiso 1 1 calc GR . . . .
C104 C 0.9353(5) 0.2398(4) 1.1286(5) 0.0570(13) Uani 1 1 d . . . . .
H104 H 0.931679 0.212635 1.189639 0.068 Uiso 1 1 calc R . . . .
C103 C 0.8465(5) 0.1882(4) 1.0213(5) 0.0552(13) Uani 1 1 d . . . . .
H103 H 0.782452 0.125619 1.008928 0.066 Uiso 1 1 calc R . . . .
C38 C -0.0050(5) 0.7789(4) 0.4669(5) 0.0569(13) Uani 1 1 d . . . . .
H38A H -0.039478 0.719192 0.392865 0.085 Uiso 1 1 calc GR . . . .
H38B H -0.045528 0.841695 0.463287 0.085 Uiso 1 1 calc GR . . . .
H38C H -0.017713 0.747241 0.525154 0.085 Uiso 1 1 calc GR . . . .
C102 C 0.8508(5) 0.2276(4) 0.9316(5) 0.0576(14) Uani 1 1 d . . . . .
H102 H 0.789889 0.192507 0.857775 0.069 Uiso 1 1 calc R . . . .
C101 C 0.9448(5) 0.3186(4) 0.9508(5) 0.0603(14) Uani 1 1 d . . . . .
H101 H 0.947874 0.345921 0.889736 0.072 Uiso 1 1 calc R . . . .
C105 C 1.0304(5) 0.3315(5) 1.1480(5) 0.0671(16) Uani 1 1 d . . . . .
H105 H 1.091408 0.366864 1.221734 0.080 Uiso 1 1 calc R . . . .
C100 C 1.0343(5) 0.3703(4) 1.0576(6) 0.0688(17) Uani 1 1 d . . . . .
H100 H 1.098538 0.432370 1.069366 0.083 Uiso 1 1 calc R . . . .


_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 N21 1.798(3) . ?
Ni1 N21 1.798(3) 2_656 ?
Ni1 N22 1.774(3) 2_656 ?
Ni1 N22 1.774(3) . ?
N1 C22 1.388(5) . ?
N1 C15 1.396(5) . ?
N1 C30 1.393(5) . ?
N21 C4 1.415(5) . ?
N21 C1 1.345(5) . ?
N22 C6 1.362(5) . ?
N22 C9 1.359(5) . ?
C44 C15 1.446(5) . ?
C44 C39 1.408(5) . ?
C44 C43 1.399(6) . ?
C51 C56 1.415(6) . ?
C51 C52 1.389(6) . ?
C51 C5 1.503(5) . ?
C56 C55 1.406(6) . ?
C56 C59 1.490(6) . ?
C2 C22 1.401(5) . ?
C2 C3 1.434(5) . ?
C2 C1 1.440(5) . ?
C22 C23 1.427(5) . ?
C15 C3 1.395(5) . ?
C4 C3 1.471(5) . ?
C4 C5 1.385(5) . ?
C6 C5 1.465(5) 2_656 ?
C6 C7 1.411(5) . ?
C52 C53 1.393(6) . ?
C52 C57 1.520(5) . ?
C8 C9 1.404(5) . ?
C8 C7 1.409(5) . ?
C39 C40 1.409(6) . ?
C39 C31 1.467(6) . ?
C54 C55 1.371(6) . ?
C54 C53 1.394(6) . ?
C54 C58 1.509(6) . ?
C23 C24 1.406(6) . ?
C23 C28 1.406(5) . ?
C9 C1 1.467(5) . ?
C43 C42 1.386(5) . ?
C42 C41 1.393(6) . ?
C40 C41 1.371(6) . ?
C24 C25 1.373(6) . ?
C29 C30 1.399(6) . ?
C29 C28 1.468(6) . ?
C29 C34 1.400(6) . ?
C32 C31 1.398(5) . ?
C32 C33 1.384(6) . ?
C30 C31 1.412(6) . ?
C33 C35 1.531(6) . ?
C33 C34 1.397(6) . ?
C28 C27 1.405(6) . ?
C35 C36 1.528(6) . ?
C35 C37 1.541(6) . ?
C35 C38 1.529(7) . ?
C27 C26 1.382(6) . ?
C25 C26 1.389(6) . ?
C104 C103 1.382(7) . ?
C104 C105 1.396(8) . ?
C103 C102 1.390(7) . ?
C102 C101 1.382(7) . ?
C101 C100 1.381(8) . ?
C105 C100 1.391(8) . ?

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
N21 Ni1 N21 180.0 2_656 . ?
N22 Ni1 N21 94.83(14) 2_656 . ?
N22 Ni1 N21 94.83(14) . 2_656 ?
N22 Ni1 N21 85.17(14) 2_656 2_656 ?
N22 Ni1 N21 85.17(14) . . ?
N22 Ni1 N22 180.0 . 2_656 ?
C22 N1 C15 111.9(3) . . ?
C22 N1 C30 124.1(3) . . ?
C30 N1 C15 124.0(3) . . ?
C4 N21 Ni1 129.7(3) . . ?
C1 N21 Ni1 115.8(2) . . ?
C1 N21 C4 114.0(3) . . ?
C6 N22 Ni1 129.2(3) . . ?
C9 N22 Ni1 117.6(3) . . ?
C9 N22 C6 111.5(3) . . ?
C39 C44 C15 119.8(4) . . ?
C43 C44 C15 120.3(4) . . ?
C43 C44 C39 119.8(4) . . ?
C56 C51 C5 120.0(4) . . ?
C52 C51 C56 120.6(4) . . ?
C52 C51 C5 119.2(4) . . ?
C51 C56 C59 122.6(4) . . ?
C55 C56 C51 117.4(4) . . ?
C55 C56 C59 119.9(4) . . ?
C22 C2 C3 109.4(3) . . ?
C22 C2 C1 143.1(4) . . ?
C3 C2 C1 107.4(3) . . ?
N1 C22 C2 104.9(3) . . ?
N1 C22 C23 118.4(3) . . ?
C2 C22 C23 136.5(4) . . ?
N1 C15 C44 117.6(3) . . ?
C3 C15 N1 106.6(3) . . ?
C3 C15 C44 135.6(4) . . ?
N21 C4 C3 103.4(3) . . ?
C5 C4 N21 119.8(3) . . ?
C5 C4 C3 136.3(4) . . ?
N22 C6 C5 121.1(3) . 2_656 ?
N22 C6 C7 106.4(3) . . ?
C7 C6 C5 132.4(4) . 2_656 ?
C51 C52 C53 119.5(4) . . ?
C51 C52 C57 122.7(4) . . ?
C53 C52 C57 117.7(4) . . ?
C9 C8 C7 106.9(3) . . ?
C2 C3 C4 107.4(3) . . ?
C15 C3 C2 106.7(3) . . ?
C15 C3 C4 145.9(4) . . ?
C4 C5 C51 122.2(3) . . ?
C4 C5 C6 123.5(3) . 2_656 ?
C6 C5 C51 113.5(3) 2_656 . ?
C44 C39 C40 117.8(4) . . ?
C44 C39 C31 120.0(4) . . ?
C40 C39 C31 122.2(4) . . ?
C55 C54 C53 118.5(4) . . ?
C55 C54 C58 121.6(4) . . ?
C53 C54 C58 119.9(4) . . ?
C24 C23 C22 121.0(4) . . ?
C24 C23 C28 119.2(4) . . ?
C28 C23 C22 119.8(4) . . ?
C54 C55 C56 122.8(4) . . ?
N22 C9 C8 107.4(3) . . ?
N22 C9 C1 109.2(3) . . ?
C8 C9 C1 142.7(4) . . ?
C42 C43 C44 121.3(4) . . ?
C43 C42 C41 118.4(4) . . ?
C41 C40 C39 121.2(4) . . ?
C8 C7 C6 107.8(4) . . ?
C25 C24 C23 121.4(4) . . ?
C30 C29 C28 119.3(4) . . ?
C30 C29 C34 117.2(4) . . ?
C34 C29 C28 123.5(4) . . ?
C33 C32 C31 122.8(4) . . ?
N1 C30 C29 118.7(4) . . ?
N1 C30 C31 119.0(4) . . ?
C29 C30 C31 122.3(4) . . ?
C32 C31 C39 123.9(4) . . ?
C32 C31 C30 117.2(4) . . ?
C30 C31 C39 118.9(4) . . ?
C32 C33 C35 123.2(4) . . ?
C32 C33 C34 117.8(4) . . ?
C34 C33 C35 118.9(4) . . ?
C40 C41 C42 121.2(4) . . ?
C23 C28 C29 119.7(4) . . ?
C27 C28 C23 118.4(4) . . ?
C27 C28 C29 121.9(4) . . ?
C52 C53 C54 121.2(4) . . ?
C33 C35 C37 111.3(4) . . ?
C36 C35 C33 110.9(4) . . ?
C36 C35 C37 107.8(4) . . ?
C36 C35 C38 110.6(4) . . ?
C38 C35 C33 108.0(4) . . ?
C38 C35 C37 108.3(4) . . ?
C33 C34 C29 122.7(4) . . ?
C26 C27 C28 121.1(4) . . ?
C24 C25 C26 119.4(4) . . ?
N21 C1 C2 106.9(3) . . ?
N21 C1 C9 111.7(3) . . ?
C2 C1 C9 141.4(4) . . ?
C27 C26 C25 120.3(4) . . ?
C103 C104 C105 120.6(6) . . ?
C104 C103 C102 120.1(5) . . ?
C101 C102 C103 119.3(5) . . ?
C100 C101 C102 121.0(6) . . ?
C100 C105 C104 118.9(5) . . ?
C101 C100 C105 120.1(5) . . ?

_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 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.719
####################################################################### 
# 
# 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_1abs_sq
_database_code_depnum_ccdc_archive 'CCDC 2116823'
loop_
_audit_author_name
_audit_author_address
'Sebastian Koniarz'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_audit_creation_date             2021-05-27
_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        ?
_chemical_formula_moiety         'C60 H51 N5 Ni'
_chemical_formula_sum            'C60 H51 N5 Ni'
_chemical_formula_weight         900.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Ni'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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                   10.9639(3)
_cell_length_b                   27.0997(6)
_cell_length_c                   16.6678(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.144(3)
_cell_angle_gamma                90
_cell_volume                     4780.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20173
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.9900
_cell_measurement_theta_min      3.1460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.75a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -10 4 0.1104
6 10 -4 0.1104
1 2 10 0.1359
-1 -2 -10 0.1359
-4 14 1 0.0620
4 -14 -1 0.0620
6 3 2 0.1138
-6 8 3 0.0745
6 -8 -3 0.0565
-2 -3 11 0.1147
-1 17 1 0.0623
-6 10 4 0.0612
3 11 -8 0.1096
-6 -5 -2 0.0980
5 -11 -5 0.0551

_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.118
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
-5.8165 -9.8553 3.7254 0.0041 0.0263 -0.9996
5.8165 9.8553 -3.7254 -0.0041 -0.0263 0.9996
0.8039 2.4068 9.9609 -0.0807 0.9948 0.0621
-0.8039 -2.4068 -9.9609 0.0807 -0.9948 -0.0621
-4.1674 14.1459 0.6209 0.9996 0.0282 -0.0089
4.1674 -14.1459 -0.6209 -0.9996 -0.0282 0.0089
6.1816 3.0096 2.4049 -0.4241 0.5012 0.7543
-6.3063 8.1559 2.6158 0.8850 0.0742 -0.4595
6.3063 -8.1559 -2.6158 -0.8850 -0.0742 0.4595
-2.0208 -2.9493 11.0355 -0.0959 0.9328 -0.4341
-0.9932 17.0234 0.9543 0.8538 0.2132 0.4310
-5.9911 10.0407 3.9669 0.9277 0.2322 -0.3780
3.0151 10.9685 -8.0448 0.3410 -0.5345 0.7718
-5.9839 -5.0010 -2.0111 0.3110 -0.4752 -0.8010
4.9952 -11.0440 -4.9704 -0.8756 -0.3760 0.2462

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38217
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        62.493
_diffrn_reflns_theta_max         62.493
_diffrn_reflns_theta_min         3.194
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  35.00   0.50   34.00    --   59.64 -30.00  30.00   50
  2  ω     12.00  37.00   0.50   34.00    --   59.64 -30.00-150.00   50
  3  ω     62.00  97.00   0.50   34.00    --   59.64  30.00  90.00   70
  4  ω     10.00  35.00   0.50   34.00    --   59.64 -30.00 -30.00   50
  5  ω     10.00  35.00   0.50   34.00    --   59.64 -30.00-120.00   50
  6  ω     63.00 109.00   0.50   34.00    --   59.64  30.00-180.00   92
  7  ω     45.00  80.00   0.50   34.00    --   74.25 -95.00-180.00   70
  8  ω     47.00  81.00   0.50   34.00    --   74.25 -95.00 -90.00   68
  9  ω   -121.00 -94.00   0.50   34.00    --  -75.31-125.00  60.00   54
 10  ω   -112.00 -77.00   0.50   34.00    --  -75.31-125.00   0.00   70
 11  ω   -121.00 -96.00   0.50   34.00    --  -75.31-125.00-120.00   50
 12  ω     79.00 105.00   0.50   34.00    --   79.20 125.00 -60.00   52
 13  ω     40.00  74.00   0.50   34.00    --   79.20 -95.00  30.00   68
 14  ω     40.00  66.00   0.50   34.00    --   79.20 -95.00   0.00   52
 15  ω     41.00  71.00   0.50   34.00    --   79.20 -95.00-120.00   60
 16  ω     33.00  68.00   0.50   34.00    --   79.20-125.00-180.00   70
 17  ω     79.00 104.00   0.50   34.00    --   79.20 125.00-180.00   50
 18  ω     95.00 120.00   0.50   34.00    --   79.20  30.00-180.00   50
 19  ω     89.00 115.00   0.50   34.00    --   79.20  30.00-120.00   52
 20  ω     80.00 115.00   0.50   34.00    --   79.20  30.00-150.00   70
 21  ω     79.00 104.00   0.50   34.00    --   79.20 125.00 -30.00   50
 22  ω     85.00 110.00   0.50   34.00    --   79.20-125.00-180.00   50
 23  ω     67.00 108.00   0.50   34.00    --   82.00-118.00 108.61   82
 24  ω     77.00 122.00   0.50   34.00    --   83.00   1.00-108.21   90
 25  ω     44.00  70.00   0.50   34.00    --   83.00   1.00-108.21   52
 26  ω     99.00 126.00   0.50   34.00    --   83.00  22.00  38.06   54
 27  ω     64.00  92.00   0.50   34.00    --   83.00  22.00  38.06   56
 28  ω     72.00  98.00   0.50   34.00    --   83.00-170.00 -21.80   52
 29  ω     72.00 127.00   0.50   34.00    --   83.00  22.00 154.18  110
 30  ω     99.00 125.00   0.50   34.00    --   83.00   7.00 -46.88   52
 31  ω     55.00  86.00   0.50   34.00    --   83.00   7.00 -46.88   62
 32  ω     39.00  65.00   0.50   34.00    --   83.00 -55.00 138.65   52
 33  ω     85.00 118.00   0.50   34.00    --   83.00  15.00-143.33   66
 34  ω     79.00 114.00   0.50   34.00    --   83.00  20.00  97.49   70
 35  ω     97.00 126.00   0.50   34.00    --   83.00  44.00  84.89   58
 36  ω     87.00 128.00   0.50   34.00    --   83.00 111.00-155.00   82
 37  ω     52.00  76.50   0.50   34.00    --   83.00 -83.00 134.50   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0861614000
_diffrn_orient_matrix_UB_12      0.0458140000
_diffrn_orient_matrix_UB_13      -0.0122193000
_diffrn_orient_matrix_UB_21      0.0397245000
_diffrn_orient_matrix_UB_22      0.0095511000
_diffrn_orient_matrix_UB_23      0.0943568000
_diffrn_orient_matrix_UB_31      0.1103493000
_diffrn_orient_matrix_UB_32      0.0323419000
_diffrn_orient_matrix_UB_33      -0.0104853000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6373
_reflns_number_total             7595
_reflns_odcompleteness_completeness 98.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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       'CrysAlisPro 1.171.41.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.75a (Rigaku OD, 2020)'
_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    ?
_refine_diff_density_max         1.311
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         7595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0834
_refine_ls_restrained_S_all      1.067
_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)+(0.0722P)²+15.5526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.2029
_refine_special_details          SQUEEZE
_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 Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C21(H21), C44(H44)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C7(H7), C8(H8), C11(H11), C12(H12), C17(H17), C24(H24), C25(H25),
 C26(H26), C31(H31), C33(H33), C39(H39), C40(H40), C41(H41), C42(H42), C53(H53),
  C55(H55), C143(H143), C145(H145)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C147(H14A,H14B,H14C),
 C148(H14D,H14E,H14F), C149(H14G,H14H,H14I)
;
_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 0.56524(7) 0.58451(3) 0.68161(5) 0.0355(2) Uani 1 1 d . . . . .
N20 N 0.5840(3) 0.79557(12) 0.6207(2) 0.0310(8) Uani 1 1 d . . . . .
N21 N 0.5559(3) 0.64480(13) 0.6358(2) 0.0329(8) Uani 1 1 d . . . . .
N22 N 0.3996(3) 0.57593(13) 0.6593(2) 0.0342(8) Uani 1 1 d . . . . .
N23 N 0.5741(3) 0.52333(13) 0.7216(2) 0.0369(9) Uani 1 1 d . . . . .
N24 N 0.7310(3) 0.58995(13) 0.6963(2) 0.0324(8) Uani 1 1 d . . . . .
C23 C 0.8584(4) 0.74629(17) 0.7823(3) 0.0381(11) Uani 1 1 d . . . . .
H23 H 0.818532 0.720663 0.805006 0.046 Uiso 1 1 calc R . . . .
C1 C 0.6659(4) 0.66441(15) 0.6346(3) 0.0332(10) Uani 1 1 d . . . . .
C2 C 0.6456(4) 0.71467(15) 0.5980(3) 0.0340(10) Uani 1 1 d . . . . .
H2 H 0.698048 0.721384 0.558365 0.041 Uiso 1 1 calc R . . . .
C3 C 0.5002(4) 0.71733(15) 0.5558(3) 0.0312(9) Uani 1 1 d . . . . .
H3 H 0.483628 0.714099 0.494115 0.037 Uiso 1 1 calc R . . . .
C4 C 0.4483(4) 0.67182(15) 0.5923(3) 0.0333(10) Uani 1 1 d . . . . .
C5 C 0.3298(4) 0.65309(15) 0.5837(3) 0.0301(9) Uani 1 1 d . . . . .
C6 C 0.3040(4) 0.60479(15) 0.6169(3) 0.0318(10) Uani 1 1 d . . . . .
C7 C 0.1913(4) 0.57698(16) 0.6083(3) 0.0340(10) Uani 1 1 d . . . . .
H7 H 0.108001 0.587596 0.581566 0.041 Uiso 1 1 calc R . . . .
C8 C 0.2248(4) 0.53146(16) 0.6463(3) 0.0372(10) Uani 1 1 d . . . . .
H8 H 0.168769 0.505384 0.650159 0.045 Uiso 1 1 calc R . . . .
C9 C 0.3562(4) 0.53112(15) 0.6776(3) 0.0348(10) Uani 1 1 d . . . . .
C10 C 0.4646(4) 0.49967(16) 0.7137(3) 0.0374(10) Uani 1 1 d . . . . .
C11 C 0.4949(4) 0.44870(17) 0.7362(3) 0.0438(12) Uani 1 1 d . . . . .
H11 H 0.436609 0.423279 0.739136 0.053 Uiso 1 1 calc R . . . .
C12 C 0.6224(4) 0.44395(17) 0.7522(3) 0.0412(11) Uani 1 1 d . . . . .
H12 H 0.668616 0.414258 0.767791 0.049 Uiso 1 1 calc R . . . .
C13 C 0.6761(4) 0.49131(16) 0.7418(3) 0.0351(10) Uani 1 1 d . . . . .
C14 C 0.7979(4) 0.50625(15) 0.7415(3) 0.0320(9) Uani 1 1 d . . . . .
C15 C 0.8258(4) 0.55668(15) 0.7203(3) 0.0311(9) Uani 1 1 d . . . . .
C16 C 0.9373(4) 0.58021(16) 0.7124(3) 0.0329(10) Uani 1 1 d . . . . .
C17 C 0.9044(4) 0.62812(16) 0.6817(3) 0.0342(10) Uani 1 1 d . . . . .
H17 H 0.959812 0.652526 0.670338 0.041 Uiso 1 1 calc R . . . .
C18 C 0.7739(4) 0.63275(15) 0.6713(3) 0.0347(10) Uani 1 1 d . . . . .
C21 C 0.6606(4) 0.75540(15) 0.6670(3) 0.0342(10) Uani 1 1 d . . . . .
H21 H 0.618774 0.743323 0.709867 0.041 Uiso 1 1 calc R . . . .
C22 C 0.7929(4) 0.77057(15) 0.7101(3) 0.0329(10) Uani 1 1 d . . . . .
C24 C 0.9825(4) 0.75978(17) 0.8209(3) 0.0379(10) Uani 1 1 d . . . . .
H24 H 1.028814 0.742779 0.869138 0.045 Uiso 1 1 calc R . . . .
C25 C 1.0372(4) 0.79812(16) 0.7884(3) 0.0374(10) Uani 1 1 d . . . . .
H25 H 1.120835 0.808232 0.815418 0.045 Uiso 1 1 calc R . . . .
C26 C 0.9718(4) 0.82182(16) 0.7171(3) 0.0355(10) Uani 1 1 d . . . . .
H26 H 1.011546 0.847910 0.695446 0.043 Uiso 1 1 calc R . . . .
C27 C 0.8487(4) 0.80844(15) 0.6761(3) 0.0311(9) Uani 1 1 d . . . . .
C28 C 0.7761(4) 0.83177(15) 0.5982(3) 0.0305(9) Uani 1 1 d . . . . .
C29 C 0.6442(4) 0.82327(14) 0.5706(3) 0.0303(9) Uani 1 1 d . . . . .
C30 C 0.5754(4) 0.84489(14) 0.4958(3) 0.0297(9) Uani 1 1 d . . . . .
C31 C 0.6384(4) 0.87398(15) 0.4508(3) 0.0318(10) Uani 1 1 d . . . . .
H31 H 0.591845 0.887321 0.399218 0.038 Uiso 1 1 calc R . . . .
C32 C 0.7677(4) 0.88445(15) 0.4785(3) 0.0315(9) Uani 1 1 d . . . . .
C33 C 0.8324(4) 0.86263(15) 0.5519(3) 0.0321(10) Uani 1 1 d . . . . .
H33 H 0.920301 0.869053 0.571849 0.039 Uiso 1 1 calc R . . . .
C34 C 0.8307(4) 0.91784(16) 0.4256(3) 0.0364(10) Uani 1 1 d . . . . .
C35 C 0.7592(5) 0.96729(17) 0.4072(3) 0.0457(12) Uani 1 1 d . . . . .
H35A H 0.670954 0.961011 0.377369 0.069 Uiso 1 1 calc GR . . . .
H35B H 0.798840 0.987977 0.372835 0.069 Uiso 1 1 calc GR . . . .
H35C H 0.762344 0.984292 0.459546 0.069 Uiso 1 1 calc GR . . . .
C36 C 0.8252(5) 0.89112(19) 0.3442(3) 0.0460(12) Uani 1 1 d . . . . .
H36A H 0.869601 0.859504 0.356087 0.069 Uiso 1 1 calc GR . . . .
H36B H 0.865565 0.911473 0.309865 0.069 Uiso 1 1 calc GR . . . .
H36C H 0.736771 0.885222 0.314368 0.069 Uiso 1 1 calc GR . . . .
C37 C 0.9686(4) 0.92906(18) 0.4708(3) 0.0446(12) Uani 1 1 d . . . . .
H37A H 0.972068 0.944840 0.524284 0.067 Uiso 1 1 calc GR . . . .
H37B H 1.004760 0.951281 0.436746 0.067 Uiso 1 1 calc GR . . . .
H37C H 1.016968 0.898246 0.480358 0.067 Uiso 1 1 calc GR . . . .
C38 C 0.4372(4) 0.83762(15) 0.4700(3) 0.0318(9) Uani 1 1 d . . . . .
C39 C 0.3584(4) 0.86668(16) 0.4081(3) 0.0348(10) Uani 1 1 d . . . . .
H39 H 0.394889 0.890835 0.380230 0.042 Uiso 1 1 calc R . . . .
C40 C 0.2286(4) 0.86091(17) 0.3868(3) 0.0399(11) Uani 1 1 d . . . . .
H40 H 0.176656 0.881326 0.345373 0.048 Uiso 1 1 calc R . . . .
C41 C 0.1746(4) 0.82533(17) 0.4261(3) 0.0409(11) Uani 1 1 d . . . . .
H41 H 0.085775 0.820373 0.410518 0.049 Uiso 1 1 calc R . . . .
C42 C 0.2509(4) 0.79704(17) 0.4883(3) 0.0392(11) Uani 1 1 d . . . . .
H42 H 0.213526 0.773495 0.516755 0.047 Uiso 1 1 calc R . . . .
C43 C 0.3820(4) 0.80246(15) 0.5099(3) 0.0343(10) Uani 1 1 d . . . . .
C44 C 0.4624(4) 0.77109(15) 0.5797(3) 0.0322(10) Uani 1 1 d . . . . .
H44 H 0.414143 0.767049 0.622580 0.039 Uiso 1 1 calc R . . . .
C51 C 0.2109(4) 0.67941(15) 0.5386(3) 0.0338(10) Uani 1 1 d . . . . .
C52 C 0.1669(4) 0.67689(16) 0.4525(3) 0.0393(11) Uani 1 1 d . . . . .
C53 C 0.0490(5) 0.69914(17) 0.4146(3) 0.0440(12) Uani 1 1 d . . . . .
H53 H 0.018003 0.698138 0.355816 0.053 Uiso 1 1 calc R . . . .
C54 C -0.0222(4) 0.72222(17) 0.4608(3) 0.0400(11) Uani 1 1 d . . . . .
C55 C 0.0237(4) 0.72402(16) 0.5456(3) 0.0378(11) Uani 1 1 d . . . . .
H55 H -0.024540 0.740073 0.577624 0.045 Uiso 1 1 calc R . . . .
C56 C 0.1396(4) 0.70288(15) 0.5860(3) 0.0343(10) Uani 1 1 d . . . . .
C57 C 0.2417(5) 0.65236(19) 0.4004(3) 0.0475(12) Uani 1 1 d . . . . .
H57A H 0.307561 0.674909 0.392664 0.071 Uiso 1 1 calc GR . . . .
H57B H 0.185475 0.643831 0.346066 0.071 Uiso 1 1 calc GR . . . .
H57C H 0.280862 0.622284 0.428208 0.071 Uiso 1 1 calc GR . . . .
C58 C -0.1493(5) 0.7449(2) 0.4189(4) 0.0546(14) Uani 1 1 d . . . . .
H58A H -0.156433 0.749176 0.359513 0.082 Uiso 1 1 calc GR . . . .
H58B H -0.156831 0.777052 0.444088 0.082 Uiso 1 1 calc GR . . . .
H58C H -0.216967 0.723070 0.426180 0.082 Uiso 1 1 calc GR . . . .
C59 C 0.1886(4) 0.70755(18) 0.6788(3) 0.0401(11) Uani 1 1 d . . . . .
H59A H 0.208524 0.674707 0.703326 0.060 Uiso 1 1 calc GR . . . .
H59B H 0.124106 0.723075 0.701515 0.060 Uiso 1 1 calc GR . . . .
H59C H 0.265134 0.727915 0.692011 0.060 Uiso 1 1 calc GR . . . .
C141 C 0.9032(4) 0.47041(15) 0.7597(3) 0.0336(10) Uani 1 1 d . . . . .
C142 C 0.9540(4) 0.45339(17) 0.8414(3) 0.0414(11) Uani 1 1 d . . . . .
C143 C 1.0565(5) 0.42094(18) 0.8572(4) 0.0516(14) Uani 1 1 d . . . . .
H143 H 1.091703 0.409784 0.912418 0.062 Uiso 1 1 calc R . . . .
C144 C 1.1081(5) 0.40465(19) 0.7950(4) 0.0548(15) Uani 1 1 d . . . . .
C145 C 1.0554(5) 0.42087(17) 0.7152(4) 0.0474(13) Uani 1 1 d . . . . .
H145 H 1.089480 0.409263 0.671851 0.057 Uiso 1 1 calc R . . . .
C146 C 0.9540(4) 0.45366(15) 0.6956(3) 0.0369(10) Uani 1 1 d . . . . .
C147 C 0.8997(6) 0.4698(2) 0.9107(3) 0.0562(14) Uani 1 1 d . . . . .
H14A H 0.880668 0.505159 0.905056 0.084 Uiso 1 1 calc GR . . . .
H14B H 0.961034 0.463610 0.964158 0.084 Uiso 1 1 calc GR . . . .
H14C H 0.821925 0.451366 0.908305 0.084 Uiso 1 1 calc GR . . . .
C148 C 1.2201(6) 0.3700(3) 0.8138(6) 0.092(3) Uani 1 1 d . . . . .
H14D H 1.235466 0.358412 0.761606 0.138 Uiso 1 1 calc GR . . . .
H14E H 1.202487 0.341720 0.845624 0.138 Uiso 1 1 calc GR . . . .
H14F H 1.295062 0.387473 0.846373 0.138 Uiso 1 1 calc GR . . . .
C149 C 0.9002(5) 0.46914(19) 0.6072(3) 0.0466(12) Uani 1 1 d . . . . .
H14G H 0.807826 0.467318 0.593418 0.070 Uiso 1 1 calc GR . . . .
H14H H 0.931622 0.447146 0.570370 0.070 Uiso 1 1 calc GR . . . .
H14I H 0.926102 0.503109 0.599874 0.070 Uiso 1 1 calc GR . . . .
H16 H 1.021(5) 0.563(2) 0.723(3) 0.056 Uiso 1 1 d R . . . .


_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 N21 1.795(3) . ?
Ni1 N22 1.772(4) . ?
Ni1 N23 1.780(4) . ?
Ni1 N24 1.775(3) . ?
N20 C21 1.465(5) . ?
N20 C29 1.409(5) . ?
N20 C44 1.486(5) . ?
N21 C1 1.323(5) . ?
N21 C4 1.416(5) . ?
N22 C6 1.350(6) . ?
N22 C9 1.367(5) . ?
N23 C10 1.337(6) . ?
N23 C13 1.386(6) . ?
N24 C15 1.355(5) . ?
N24 C18 1.357(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.394(6) . ?
C23 C24 1.393(6) . ?
C1 C2 1.485(6) . ?
C1 C18 1.460(6) . ?
C2 H2 1.0000 . ?
C2 C3 1.567(6) . ?
C2 C21 1.570(6) . ?
C3 H3 1.0000 . ?
C3 C4 1.548(6) . ?
C3 C44 1.594(6) . ?
C4 C5 1.367(6) . ?
C5 C6 1.477(6) . ?
C5 C51 1.504(6) . ?
C6 C7 1.423(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(6) . ?
C9 C10 1.458(6) . ?
C10 C11 1.447(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.359(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.442(6) . ?
C13 C14 1.396(6) . ?
C14 C15 1.464(6) . ?
C14 C141 1.479(6) . ?
C15 C16 1.416(6) . ?
C16 C17 1.407(6) . ?
C16 H16 1.00(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(6) . ?
C21 H21 1.0000 . ?
C21 C22 1.499(6) . ?
C22 C27 1.389(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(6) . ?
C27 C28 1.476(6) . ?
C28 C29 1.418(6) . ?
C28 C33 1.388(6) . ?
C29 C30 1.405(6) . ?
C30 C31 1.390(6) . ?
C30 C38 1.476(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.401(6) . ?
C32 C33 1.377(6) . ?
C32 C34 1.546(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.542(6) . ?
C34 C36 1.525(7) . ?
C34 C37 1.533(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.402(6) . ?
C38 C43 1.387(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.395(6) . ?
C43 C44 1.523(6) . ?
C44 H44 1.0000 . ?
C51 C52 1.391(7) . ?
C51 C56 1.401(6) . ?
C52 C53 1.417(7) . ?
C52 C57 1.497(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(7) . ?
C54 C55 1.372(7) . ?
C54 C58 1.516(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.396(6) . ?
C56 C59 1.504(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C141 C142 1.408(6) . ?
C141 C146 1.403(7) . ?
C142 C143 1.397(7) . ?
C142 C147 1.498(8) . ?
C143 H143 0.9500 . ?
C143 C144 1.377(8) . ?
C144 C145 1.376(8) . ?
C144 C148 1.512(7) . ?
C145 H145 0.9500 . ?
C145 C146 1.394(6) . ?
C146 C149 1.497(7) . ?
C147 H14A 0.9800 . ?
C147 H14B 0.9800 . ?
C147 H14C 0.9800 . ?
C148 H14D 0.9800 . ?
C148 H14E 0.9800 . ?
C148 H14F 0.9800 . ?
C149 H14G 0.9800 . ?
C149 H14H 0.9800 . ?
C149 H14I 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
N22 Ni1 N21 95.08(16) . . ?
N22 Ni1 N23 84.79(17) . . ?
N22 Ni1 N24 175.06(18) . . ?
N23 Ni1 N21 176.88(18) . . ?
N24 Ni1 N21 85.76(16) . . ?
N24 Ni1 N23 94.11(16) . . ?
C21 N20 C44 103.4(3) . . ?
C29 N20 C21 114.5(3) . . ?
C29 N20 C44 117.9(4) . . ?
C1 N21 Ni1 114.9(3) . . ?
C1 N21 C4 115.2(4) . . ?
C4 N21 Ni1 129.5(3) . . ?
C6 N22 Ni1 130.3(3) . . ?
C6 N22 C9 111.4(4) . . ?
C9 N22 Ni1 117.8(3) . . ?
C10 N23 Ni1 116.7(3) . . ?
C10 N23 C13 111.8(4) . . ?
C13 N23 Ni1 129.5(3) . . ?
C15 N24 Ni1 131.6(3) . . ?
C15 N24 C18 111.0(3) . . ?
C18 N24 Ni1 116.9(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.7(4) . . ?
N21 C1 C2 109.6(4) . . ?
N21 C1 C18 113.6(4) . . ?
C18 C1 C2 136.8(4) . . ?
C1 C2 H2 112.8 . . ?
C1 C2 C3 104.6(3) . . ?
C1 C2 C21 111.6(4) . . ?
C3 C2 H2 112.8 . . ?
C3 C2 C21 101.3(3) . . ?
C21 C2 H2 112.8 . . ?
C2 C3 H3 110.4 . . ?
C2 C3 C44 103.3(3) . . ?
C4 C3 C2 102.8(3) . . ?
C4 C3 H3 110.4 . . ?
C4 C3 C44 119.0(4) . . ?
C44 C3 H3 110.4 . . ?
N21 C4 C3 105.7(3) . . ?
C5 C4 N21 120.2(4) . . ?
C5 C4 C3 133.7(4) . . ?
C4 C5 C6 124.0(4) . . ?
C4 C5 C51 123.6(4) . . ?
C6 C5 C51 112.4(3) . . ?
N22 C6 C5 120.7(4) . . ?
N22 C6 C7 106.3(4) . . ?
C7 C6 C5 132.7(4) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 C6 107.7(4) . . ?
C8 C7 H7 126.1 . . ?
C7 C8 H8 126.3 . . ?
C7 C8 C9 107.5(4) . . ?
C9 C8 H8 126.3 . . ?
N22 C9 C8 107.1(4) . . ?
N22 C9 C10 108.5(4) . . ?
C8 C9 C10 143.8(4) . . ?
N23 C10 C9 112.0(4) . . ?
N23 C10 C11 107.0(4) . . ?
C11 C10 C9 140.6(4) . . ?
C10 C11 H11 126.4 . . ?
C12 C11 C10 107.3(4) . . ?
C12 C11 H11 126.4 . . ?
C11 C12 H12 125.6 . . ?
C11 C12 C13 108.9(4) . . ?
C13 C12 H12 125.6 . . ?
N23 C13 C12 104.9(4) . . ?
N23 C13 C14 122.0(4) . . ?
C14 C13 C12 132.8(4) . . ?
C13 C14 C15 122.1(4) . . ?
C13 C14 C141 120.4(4) . . ?
C15 C14 C141 117.5(4) . . ?
N24 C15 C14 120.0(4) . . ?
N24 C15 C16 106.7(4) . . ?
C16 C15 C14 133.1(4) . . ?
C15 C16 H16 124(3) . . ?
C17 C16 C15 107.7(4) . . ?
C17 C16 H16 129(3) . . ?
C16 C17 H17 126.7 . . ?
C18 C17 C16 106.5(4) . . ?
C18 C17 H17 126.7 . . ?
N24 C18 C1 108.8(4) . . ?
N24 C18 C17 108.1(4) . . ?
C17 C18 C1 142.6(4) . . ?
N20 C21 C2 101.6(3) . . ?
N20 C21 H21 108.3 . . ?
N20 C21 C22 113.5(3) . . ?
C2 C21 H21 108.3 . . ?
C22 C21 C2 116.6(4) . . ?
C22 C21 H21 108.3 . . ?
C23 C22 C21 120.0(4) . . ?
C27 C22 C23 121.3(4) . . ?
C27 C22 C21 118.7(4) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.5(4) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C26 117.7(4) . . ?
C22 C27 C28 118.8(4) . . ?
C26 C27 C28 123.4(4) . . ?
C29 C28 C27 119.1(4) . . ?
C33 C28 C27 122.2(4) . . ?
C33 C28 C29 118.7(4) . . ?
N20 C29 C28 119.3(4) . . ?
C30 C29 N20 121.5(4) . . ?
C30 C29 C28 119.1(4) . . ?
C29 C30 C38 118.4(4) . . ?
C31 C30 C29 119.2(4) . . ?
C31 C30 C38 122.4(4) . . ?
C30 C31 H31 118.6 . . ?
C30 C31 C32 122.7(4) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 C34 119.7(4) . . ?
C33 C32 C31 116.6(4) . . ?
C33 C32 C34 123.7(4) . . ?
C28 C33 H33 118.2 . . ?
C32 C33 C28 123.6(4) . . ?
C32 C33 H33 118.2 . . ?
C35 C34 C32 110.0(4) . . ?
C36 C34 C32 108.0(4) . . ?
C36 C34 C35 109.6(4) . . ?
C36 C34 C37 109.7(4) . . ?
C37 C34 C32 111.4(4) . . ?
C37 C34 C35 108.1(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C30 121.9(4) . . ?
C43 C38 C30 119.7(4) . . ?
C43 C38 C39 118.4(4) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(4) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(4) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.5(4) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.1(4) . . ?
C43 C42 H42 119.5 . . ?
C38 C43 C42 119.8(4) . . ?
C38 C43 C44 120.8(4) . . ?
C42 C43 C44 119.3(4) . . ?
N20 C44 C3 105.2(3) . . ?
N20 C44 C43 111.9(3) . . ?
N20 C44 H44 107.4 . . ?
C3 C44 H44 107.4 . . ?
C43 C44 C3 117.1(4) . . ?
C43 C44 H44 107.4 . . ?
C52 C51 C5 120.9(4) . . ?
C52 C51 C56 120.7(4) . . ?
C56 C51 C5 118.2(4) . . ?
C51 C52 C53 118.0(4) . . ?
C51 C52 C57 121.7(4) . . ?
C53 C52 C57 120.3(5) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 C52 121.8(5) . . ?
C54 C53 H53 119.1 . . ?
C53 C54 C58 120.9(5) . . ?
C55 C54 C53 118.8(4) . . ?
C55 C54 C58 120.3(5) . . ?
C54 C55 H55 119.1 . . ?
C54 C55 C56 121.7(5) . . ?
C56 C55 H55 119.1 . . ?
C51 C56 C59 121.1(4) . . ?
C55 C56 C51 119.0(4) . . ?
C55 C56 C59 119.8(4) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C142 C141 C14 120.2(4) . . ?
C146 C141 C14 120.0(4) . . ?
C146 C141 C142 119.8(4) . . ?
C141 C142 C147 120.8(4) . . ?
C143 C142 C141 118.9(5) . . ?
C143 C142 C147 120.3(5) . . ?
C142 C143 H143 119.0 . . ?
C144 C143 C142 122.0(5) . . ?
C144 C143 H143 119.0 . . ?
C143 C144 C148 120.9(6) . . ?
C145 C144 C143 118.3(5) . . ?
C145 C144 C148 120.8(6) . . ?
C144 C145 H145 118.7 . . ?
C144 C145 C146 122.6(5) . . ?
C146 C145 H145 118.7 . . ?
C141 C146 C149 121.8(4) . . ?
C145 C146 C141 118.5(5) . . ?
C145 C146 C149 119.7(5) . . ?
C142 C147 H14A 109.5 . . ?
C142 C147 H14B 109.5 . . ?
C142 C147 H14C 109.5 . . ?
H14A C147 H14B 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
C144 C148 H14D 109.5 . . ?
C144 C148 H14E 109.5 . . ?
C144 C148 H14F 109.5 . . ?
H14D C148 H14E 109.5 . . ?
H14D C148 H14F 109.5 . . ?
H14E C148 H14F 109.5 . . ?
C146 C149 H14G 109.5 . . ?
C146 C149 H14H 109.5 . . ?
C146 C149 H14I 109.5 . . ?
H14G C149 H14H 109.5 . . ?
H14G C149 H14I 109.5 . . ?
H14H C149 H14I 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 N21 C1 C2 -178.0(3) . . . . ?
Ni1 N21 C1 C18 -0.1(5) . . . . ?
Ni1 N21 C4 C3 -171.2(3) . . . . ?
Ni1 N21 C4 C5 3.0(6) . . . . ?
Ni1 N22 C6 C5 -2.9(6) . . . . ?
Ni1 N22 C6 C7 172.2(3) . . . . ?
Ni1 N22 C9 C8 -173.5(3) . . . . ?
Ni1 N22 C9 C10 0.3(5) . . . . ?
Ni1 N23 C10 C9 -3.9(5) . . . . ?
Ni1 N23 C10 C11 169.9(3) . . . . ?
Ni1 N23 C13 C12 -166.9(3) . . . . ?
Ni1 N23 C13 C14 7.7(7) . . . . ?
Ni1 N24 C15 C14 -1.8(6) . . . . ?
Ni1 N24 C15 C16 173.7(3) . . . . ?
Ni1 N24 C18 C1 -1.7(5) . . . . ?
Ni1 N24 C18 C17 -175.1(3) . . . . ?
N20 C21 C22 C23 151.9(4) . . . . ?
N20 C21 C22 C27 -29.1(6) . . . . ?
N20 C29 C30 C31 176.7(4) . . . . ?
N20 C29 C30 C38 -0.5(6) . . . . ?
N21 Ni1 N22 C6 4.1(4) . . . . ?
N21 Ni1 N22 C9 174.9(3) . . . . ?
N21 Ni1 N24 C15 -170.2(4) . . . . ?
N21 Ni1 N24 C18 1.4(3) . . . . ?
N21 C1 C2 C3 -14.2(5) . . . . ?
N21 C1 C2 C21 94.5(4) . . . . ?
N21 C1 C18 N24 1.1(6) . . . . ?
N21 C1 C18 C17 170.8(6) . . . . ?
N21 C4 C5 C6 -0.5(7) . . . . ?
N21 C4 C5 C51 179.9(4) . . . . ?
N22 Ni1 N21 C1 -175.8(3) . . . . ?
N22 Ni1 N21 C4 -4.1(4) . . . . ?
N22 Ni1 N23 C10 3.4(4) . . . . ?
N22 Ni1 N23 C13 165.6(4) . . . . ?
N22 C6 C7 C8 -0.5(5) . . . . ?
N22 C9 C10 N23 2.2(6) . . . . ?
N22 C9 C10 C11 -168.4(6) . . . . ?
N23 Ni1 N22 C6 -172.8(4) . . . . ?
N23 Ni1 N22 C9 -2.0(3) . . . . ?
N23 Ni1 N24 C15 6.7(4) . . . . ?
N23 Ni1 N24 C18 178.3(3) . . . . ?
N23 C10 C11 C12 -3.3(6) . . . . ?
N23 C13 C14 C15 0.2(7) . . . . ?
N23 C13 C14 C141 -177.3(4) . . . . ?
N24 Ni1 N21 C1 -0.7(3) . . . . ?
N24 Ni1 N21 C4 171.0(4) . . . . ?
N24 Ni1 N23 C10 -171.8(4) . . . . ?
N24 Ni1 N23 C13 -9.6(4) . . . . ?
N24 C15 C16 C17 -0.9(5) . . . . ?
C23 C22 C27 C26 -0.8(6) . . . . ?
C23 C22 C27 C28 178.2(4) . . . . ?
C23 C24 C25 C26 -2.0(7) . . . . ?
C1 N21 C4 C3 0.5(5) . . . . ?
C1 N21 C4 C5 174.7(4) . . . . ?
C1 C2 C3 C4 13.6(4) . . . . ?
C1 C2 C3 C44 137.9(4) . . . . ?
C1 C2 C21 N20 -155.3(3) . . . . ?
C1 C2 C21 C22 80.8(5) . . . . ?
C2 C1 C18 N24 178.3(5) . . . . ?
C2 C1 C18 C17 -12.0(11) . . . . ?
C2 C3 C4 N21 -9.0(4) . . . . ?
C2 C3 C4 C5 177.9(5) . . . . ?
C2 C3 C44 N20 7.3(4) . . . . ?
C2 C3 C44 C43 132.2(4) . . . . ?
C2 C21 C22 C23 -90.6(5) . . . . ?
C2 C21 C22 C27 88.4(5) . . . . ?
C3 C2 C21 N20 -44.4(4) . . . . ?
C3 C2 C21 C22 -168.3(4) . . . . ?
C3 C4 C5 C6 171.8(4) . . . . ?
C3 C4 C5 C51 -7.8(8) . . . . ?
C4 N21 C1 C2 9.0(5) . . . . ?
C4 N21 C1 C18 -173.1(4) . . . . ?
C4 C3 C44 N20 120.3(4) . . . . ?
C4 C3 C44 C43 -114.8(4) . . . . ?
C4 C5 C6 N22 0.5(7) . . . . ?
C4 C5 C6 C7 -173.2(5) . . . . ?
C4 C5 C51 C52 82.5(6) . . . . ?
C4 C5 C51 C56 -103.1(5) . . . . ?
C5 C6 C7 C8 173.8(5) . . . . ?
C5 C51 C52 C53 174.9(4) . . . . ?
C5 C51 C52 C57 -6.2(6) . . . . ?
C5 C51 C56 C55 -174.8(4) . . . . ?
C5 C51 C56 C59 8.0(6) . . . . ?
C6 N22 C9 C8 -1.0(5) . . . . ?
C6 N22 C9 C10 172.8(4) . . . . ?
C6 C5 C51 C52 -97.1(5) . . . . ?
C6 C5 C51 C56 77.3(5) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C7 C8 C9 N22 0.6(5) . . . . ?
C7 C8 C9 C10 -169.4(6) . . . . ?
C8 C9 C10 N23 172.2(6) . . . . ?
C8 C9 C10 C11 1.5(12) . . . . ?
C9 N22 C6 C5 -174.2(4) . . . . ?
C9 N22 C6 C7 0.9(5) . . . . ?
C9 C10 C11 C12 167.7(6) . . . . ?
C10 N23 C13 C12 -4.0(5) . . . . ?
C10 N23 C13 C14 170.6(4) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C11 C12 C13 N23 1.8(5) . . . . ?
C11 C12 C13 C14 -172.0(5) . . . . ?
C12 C13 C14 C15 173.1(5) . . . . ?
C12 C13 C14 C141 -4.3(8) . . . . ?
C13 N23 C10 C9 -169.2(4) . . . . ?
C13 N23 C10 C11 4.6(6) . . . . ?
C13 C14 C15 N24 -3.1(7) . . . . ?
C13 C14 C15 C16 -177.1(5) . . . . ?
C13 C14 C141 C142 -73.2(6) . . . . ?
C13 C14 C141 C146 107.5(5) . . . . ?
C14 C15 C16 C17 173.8(5) . . . . ?
C14 C141 C142 C143 -177.7(4) . . . . ?
C14 C141 C142 C147 2.1(6) . . . . ?
C14 C141 C146 C145 178.4(4) . . . . ?
C14 C141 C146 C149 -3.1(6) . . . . ?
C15 N24 C18 C1 171.6(4) . . . . ?
C15 N24 C18 C17 -1.9(5) . . . . ?
C15 C14 C141 C142 109.2(5) . . . . ?
C15 C14 C141 C146 -70.0(5) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C16 C17 C18 N24 1.2(5) . . . . ?
C16 C17 C18 C1 -168.5(6) . . . . ?
C18 N24 C15 C14 -173.8(4) . . . . ?
C18 N24 C15 C16 1.7(5) . . . . ?
C18 C1 C2 C3 168.6(5) . . . . ?
C18 C1 C2 C21 -82.7(7) . . . . ?
C21 N20 C29 C28 -35.0(5) . . . . ?
C21 N20 C29 C30 148.4(4) . . . . ?
C21 N20 C44 C3 -36.0(4) . . . . ?
C21 N20 C44 C43 -164.2(4) . . . . ?
C21 C2 C3 C4 -102.6(4) . . . . ?
C21 C2 C3 C44 21.8(4) . . . . ?
C21 C22 C27 C26 -179.8(4) . . . . ?
C21 C22 C27 C28 -0.8(6) . . . . ?
C22 C23 C24 C25 2.0(7) . . . . ?
C22 C27 C28 C29 14.2(6) . . . . ?
C22 C27 C28 C33 -167.1(4) . . . . ?
C24 C23 C22 C21 178.4(4) . . . . ?
C24 C23 C22 C27 -0.6(7) . . . . ?
C24 C25 C26 C27 0.6(7) . . . . ?
C25 C26 C27 C22 0.8(6) . . . . ?
C25 C26 C27 C28 -178.1(4) . . . . ?
C26 C27 C28 C29 -166.8(4) . . . . ?
C26 C27 C28 C33 11.9(7) . . . . ?
C27 C28 C29 N20 4.3(6) . . . . ?
C27 C28 C29 C30 -179.1(4) . . . . ?
C27 C28 C33 C32 179.1(4) . . . . ?
C28 C29 C30 C31 0.1(6) . . . . ?
C28 C29 C30 C38 -177.1(4) . . . . ?
C29 N20 C21 C2 -79.2(4) . . . . ?
C29 N20 C21 C22 46.7(5) . . . . ?
C29 N20 C44 C3 91.6(4) . . . . ?
C29 N20 C44 C43 -36.6(5) . . . . ?
C29 C28 C33 C32 -2.2(6) . . . . ?
C29 C30 C31 C32 -2.6(6) . . . . ?
C29 C30 C38 C39 164.8(4) . . . . ?
C29 C30 C38 C43 -12.7(6) . . . . ?
C30 C31 C32 C33 2.7(6) . . . . ?
C30 C31 C32 C34 -179.0(4) . . . . ?
C30 C38 C39 C40 -177.3(4) . . . . ?
C30 C38 C43 C42 177.1(4) . . . . ?
C30 C38 C43 C44 -0.2(6) . . . . ?
C31 C30 C38 C39 -12.3(6) . . . . ?
C31 C30 C38 C43 170.2(4) . . . . ?
C31 C32 C33 C28 -0.2(6) . . . . ?
C31 C32 C34 C35 54.2(5) . . . . ?
C31 C32 C34 C36 -65.4(5) . . . . ?
C31 C32 C34 C37 174.0(4) . . . . ?
C33 C28 C29 N20 -174.5(4) . . . . ?
C33 C28 C29 C30 2.2(6) . . . . ?
C33 C32 C34 C35 -127.6(5) . . . . ?
C33 C32 C34 C36 112.8(5) . . . . ?
C33 C32 C34 C37 -7.8(6) . . . . ?
C34 C32 C33 C28 -178.5(4) . . . . ?
C38 C30 C31 C32 174.5(4) . . . . ?
C38 C39 C40 C41 -1.0(7) . . . . ?
C38 C43 C44 N20 24.0(6) . . . . ?
C38 C43 C44 C3 -97.6(5) . . . . ?
C39 C38 C43 C42 -0.5(6) . . . . ?
C39 C38 C43 C44 -177.8(4) . . . . ?
C39 C40 C41 C42 2.2(7) . . . . ?
C40 C41 C42 C43 -2.5(7) . . . . ?
C41 C42 C43 C38 1.7(7) . . . . ?
C41 C42 C43 C44 179.0(4) . . . . ?
C42 C43 C44 N20 -153.4(4) . . . . ?
C42 C43 C44 C3 85.1(5) . . . . ?
C43 C38 C39 C40 0.2(6) . . . . ?
C44 N20 C21 C2 50.5(4) . . . . ?
C44 N20 C21 C22 176.4(4) . . . . ?
C44 N20 C29 C28 -157.1(4) . . . . ?
C44 N20 C29 C30 26.4(5) . . . . ?
C44 C3 C4 N21 -122.3(4) . . . . ?
C44 C3 C4 C5 64.6(7) . . . . ?
C51 C5 C6 N22 -179.9(4) . . . . ?
C51 C5 C6 C7 6.4(7) . . . . ?
C51 C52 C53 C54 -0.8(7) . . . . ?
C52 C51 C56 C55 -0.4(6) . . . . ?
C52 C51 C56 C59 -177.6(4) . . . . ?
C52 C53 C54 C55 0.7(7) . . . . ?
C52 C53 C54 C58 -178.8(4) . . . . ?
C53 C54 C55 C56 -0.5(7) . . . . ?
C54 C55 C56 C51 0.3(6) . . . . ?
C54 C55 C56 C59 177.5(4) . . . . ?
C56 C51 C52 C53 0.6(6) . . . . ?
C56 C51 C52 C57 179.5(4) . . . . ?
C57 C52 C53 C54 -179.8(4) . . . . ?
C58 C54 C55 C56 179.1(4) . . . . ?
C141 C14 C15 N24 174.5(4) . . . . ?
C141 C14 C15 C16 0.4(7) . . . . ?
C141 C142 C143 C144 -0.9(7) . . . . ?
C142 C141 C146 C145 -0.9(6) . . . . ?
C142 C141 C146 C149 177.6(4) . . . . ?
C142 C143 C144 C145 -0.5(8) . . . . ?
C142 C143 C144 C148 179.2(5) . . . . ?
C143 C144 C145 C146 1.2(8) . . . . ?
C144 C145 C146 C141 -0.5(7) . . . . ?
C144 C145 C146 C149 -179.1(5) . . . . ?
C146 C141 C142 C143 1.6(6) . . . . ?
C146 C141 C142 C147 -178.6(4) . . . . ?
C147 C142 C143 C144 179.3(5) . . . . ?
C148 C144 C145 C146 -178.5(5) . . . . ?

_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 2.059
_oxdiff_exptl_absorpt_empirical_full_min 0.320
####################################################################### 
# 
# 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_tx2443_sq
_database_code_depnum_ccdc_archive 'CCDC 2116819'
loop_
_audit_author_name
_audit_author_address
'Sebastian Koniarz'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_audit_creation_date             2021-09-28
_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        ?
_chemical_formula_moiety         'C60 H47 N5 Ni'
_chemical_formula_sum            'C60 H47 N5 Ni'
_chemical_formula_weight         896.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNNi
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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                   10.9575(2)
_cell_length_b                   13.4987(3)
_cell_length_c                   18.8848(4)
_cell_angle_alpha                73.327(2)
_cell_angle_beta                 74.156(2)
_cell_angle_gamma                82.126(2)
_cell_volume                     2568.97(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25285
_cell_measurement_temperature    169.98(11)
_cell_measurement_theta_max      75.1970
_cell_measurement_theta_min      2.5190
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37849
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.562
_diffrn_reflns_theta_min         2.520
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 -42.00   0.50    0.05    --  -47.20 108.00 -57.00   74
  2  ω     18.00  86.00   0.50    0.05    --   47.20-108.00-154.00  136
  3  ω   -140.00 -85.00   0.50    0.08    --  -99.00-108.00-154.00  110
  4  ω    -91.00 -66.00   0.50    0.08    --  -99.00 108.00 -57.00   50
  5  ω     46.00 102.00   0.50    0.08    --  103.25-108.00-154.00  112
  6  ω     90.00 115.00   0.50    0.08    --  103.25 108.00 -57.00   50
  7  ω    -61.00  14.00   0.50    0.05    --  -47.20  57.00   0.00  150
  8  ω   -110.00 -34.00   0.50    0.05    --  -47.20 -38.00-180.00  152
  9  ω    -39.00  26.00   0.50    0.05    --  -47.20  38.00 -60.00  130
 10  ω   -107.00 -74.00   0.50    0.05    --  -47.20-125.00 120.00   66
 11  ω   -120.00 -95.00   0.50    0.05    --  -47.20-125.00 -90.00   50
 12  ω     28.00 120.00   0.50    0.05    --   47.20  77.00 -60.00  184
 13  ω   -112.00 -86.00   0.50    0.08    --  -99.00 125.00 -60.00   52
 14  ω    -75.00 -49.00   0.50    0.08    --  -99.00 142.00-159.12   52
 15  ω   -124.00 -77.00   0.50    0.08    --  -99.00 142.00-159.12   94
 16  ω    -76.00 -31.00   0.50    0.08    --  -99.00 125.00 150.00   90
 17  ω   -124.00 -74.00   0.50    0.08    --  -99.00 142.00-121.51  100
 18  ω   -124.00 -59.00   0.50    0.08    --  -99.00 144.00 100.00  130
 19  ω   -127.00 -82.00   0.50    0.08    --  -99.00 147.00  57.70   90
 20  ω   -167.00-104.00   0.50    0.08    --  -99.00 -60.00 -40.47  126
 21  ω    -61.00 -35.00   0.50    0.08    --  -99.00 125.00 -60.00   52
 22  ω   -167.00 -87.00   0.50    0.08    --  -99.00 -39.00-122.19  160
 23  ω    -75.00 -49.00   0.50    0.08    --  -99.00 125.00  90.00   52
 24  ω    -55.00 -27.00   0.50    0.08    --  -99.00 142.00-121.51   56
 25  ω   -168.00 -89.00   0.50    0.08    --  -99.00 -56.00 -69.51  158
 26  ω   -112.00 -57.00   0.50    0.08    --  -99.00 125.00  30.00  110
 27  ω     31.00  84.00   0.50    0.08    --  103.25-125.00 -30.00  106
 28  ω     31.00 111.00   0.50    0.08    --  103.25-125.00   0.00  160
 29  ω     31.00  56.00   0.50    0.08    --  103.25 -61.00-180.00   50
 30  ω     46.00  72.00   0.50    0.08    --  103.25-125.00  90.00   52
 31  ω    137.00 169.00   0.50    0.08    --  103.25   0.00-180.00   64
 32  ω    102.00 168.00   0.50    0.08    --  103.25  30.00  30.00  132
 33  ω     74.00 111.00   0.50    0.08    --  103.25-125.00  90.00   74
 34  ω     74.00 133.00   0.50    0.08    --  103.25   0.00-180.00  118
 35  ω     37.00  65.00   0.50    0.08    --  103.25   0.00-180.00   56
 36  ω     32.00  75.00   0.50    0.08    --  103.25 -61.00 120.00   86
 37  ω     31.00  74.00   0.50    0.08    --  103.25 -61.00  90.00   86
 38  ω     40.00  99.00   0.50    0.08    --  103.25-125.00  30.00  118
 39  ω     42.00  74.00   0.50    0.08    --  103.25 -61.00-150.00   64
 40  ω     33.00  70.00   0.50    0.08    --  103.25 -77.00-150.00   74
 41  ω     31.00  74.00   0.50    0.08    --  103.25 -61.00  60.00   86
 42  ω     32.00  77.00   0.50    0.08    --  103.25 -94.00  90.00   90
 43  ω     71.00  96.00   0.50    0.08    --  103.25 -94.00-150.00   50
 44  ω     31.00  89.00   0.50    0.08    --  103.25-125.00  60.00  116
 45  ω     38.00  75.00   0.50    0.08    --  103.25 -61.00   0.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1374398000
_diffrn_orient_matrix_UB_12      -0.0333737000
_diffrn_orient_matrix_UB_13      0.0237262000
_diffrn_orient_matrix_UB_21      0.0133307000
_diffrn_orient_matrix_UB_22      -0.0496816000
_diffrn_orient_matrix_UB_23      0.0820655000
_diffrn_orient_matrix_UB_31      -0.0487682000
_diffrn_orient_matrix_UB_32      0.1032903000
_diffrn_orient_matrix_UB_33      0.0205506000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9403
_reflns_number_total             10270
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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    ?
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         10270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.050
_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)+(0.0517P)²+1.3651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          SQUEEZE
_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), C6(H6), C7(H7), C11(H11), C12(H12), C21(H21), C23(H23),
 C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), C38(H38), C42(H42), C43(H43),
  C44(H44), C45(H45), C54(H54), C56(H56)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_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 0.28612(3) 0.64101(2) 0.80925(2) 0.03217(9) Uani 1 1 d . . . . .
N1 N 0.16473(13) 0.71141(10) 0.86235(7) 0.0334(3) Uani 1 1 d . . . . .
N2 N 0.26414(14) 0.54092(10) 0.89603(8) 0.0355(3) Uani 1 1 d . . . . .
N3 N 0.40471(13) 0.56653(10) 0.75729(7) 0.0323(3) Uani 1 1 d . . . . .
N4 N 0.30905(12) 0.74189(10) 0.72184(7) 0.0297(3) Uani 1 1 d . . . . .
N5 N 0.37459(11) 0.93286(9) 0.49567(7) 0.0251(2) Uani 1 1 d . . . . .
C1 C 0.10306(14) 0.80339(12) 0.83859(9) 0.0297(3) Uani 1 1 d . . . . .
C2 C 0.00270(15) 0.81551(13) 0.90216(9) 0.0355(4) Uani 1 1 d . . . . .
H2 H -0.056455 0.871799 0.903304 0.043 Uiso 1 1 calc R . . . .
C3 C 0.00866(16) 0.72777(13) 0.96270(9) 0.0362(4) Uani 1 1 d . . . . .
H3 H -0.044799 0.715432 1.011532 0.043 Uiso 1 1 calc R . . . .
C4 C 0.11026(15) 0.66199(12) 0.93599(9) 0.0322(3) Uani 1 1 d . . . . .
C5 C 0.17375(15) 0.55857(12) 0.95567(9) 0.0321(3) Uani 1 1 d . . . . .
C6 C 0.17392(16) 0.46675(12) 1.01841(9) 0.0353(3) Uani 1 1 d . . . . .
H6 H 0.119208 0.455877 1.066836 0.042 Uiso 1 1 calc R . . . .
C7 C 0.26882(17) 0.39938(12) 0.99346(9) 0.0343(3) Uani 1 1 d . . . . .
H7 H 0.291091 0.334485 1.022379 0.041 Uiso 1 1 calc R . . . .
C8 C 0.32948(16) 0.44557(12) 0.91429(9) 0.0326(3) Uani 1 1 d . . . . .
C9 C 0.43041(15) 0.41414(11) 0.86104(9) 0.0313(3) Uani 1 1 d . . . . .
C10 C 0.46984(15) 0.47559(11) 0.78225(9) 0.0308(3) Uani 1 1 d . . . . .
C11 C 0.57053(15) 0.46342(12) 0.71954(9) 0.0337(3) Uani 1 1 d . . . . .
H11 H 0.631281 0.408096 0.719355 0.040 Uiso 1 1 calc R . . . .
C12 C 0.56300(15) 0.54904(12) 0.65778(9) 0.0327(3) Uani 1 1 d . . . . .
H12 H 0.617419 0.561306 0.609238 0.039 Uiso 1 1 calc R . . . .
C13 C 0.45690(15) 0.61329(12) 0.68329(9) 0.0298(3) Uani 1 1 d . . . . .
C14 C 0.38960(14) 0.71648(11) 0.66145(8) 0.0279(3) Uani 1 1 d . . . . .
C15 C 0.38216(13) 0.80074(11) 0.59590(8) 0.0263(3) Uani 1 1 d . . . . .
C16 C 0.30117(13) 0.88265(11) 0.62247(8) 0.0260(3) Uani 1 1 d . . . . .
C17 C 0.24444(14) 0.84031(11) 0.70458(8) 0.0271(3) Uani 1 1 d . . . . .
C18 C 0.14305(14) 0.86821(11) 0.75986(9) 0.0278(3) Uani 1 1 d . . . . .
C19 C 0.50843(15) 0.31638(11) 0.88578(9) 0.0304(3) Uani 1 1 d . . . . .
C20 C 0.62516(17) 0.32381(12) 0.90007(10) 0.0370(4) Uani 1 1 d . . . . .
C21 C 0.69844(17) 0.23384(13) 0.92303(10) 0.0376(4) Uani 1 1 d . . . . .
H21 H 0.776006 0.238982 0.932465 0.045 Uiso 1 1 calc R . . . .
C22 C 0.65923(16) 0.13665(12) 0.93226(9) 0.0344(3) Uani 1 1 d . . . . .
C23 C 0.54321(16) 0.13071(12) 0.91841(9) 0.0325(3) Uani 1 1 d . . . . .
H23 H 0.515841 0.065859 0.924514 0.039 Uiso 1 1 calc R . . . .
C24 C 0.46570(15) 0.21896(11) 0.89555(8) 0.0299(3) Uani 1 1 d . . . . .
C25 C 0.6708(2) 0.42772(15) 0.89312(16) 0.0605(6) Uani 1 1 d . . . . .
H25A H 0.682323 0.469042 0.841360 0.091 Uiso 1 1 calc GR . . . .
H25B H 0.750166 0.417547 0.907383 0.091 Uiso 1 1 calc GR . . . .
H25C H 0.608897 0.462565 0.926212 0.091 Uiso 1 1 calc GR . . . .
C26 C 0.74195(18) 0.04074(14) 0.95747(11) 0.0469(4) Uani 1 1 d . . . . .
H26A H 0.695389 -0.019654 0.969359 0.070 Uiso 1 1 calc GR . . . .
H26B H 0.766341 0.043691 1.001895 0.070 Uiso 1 1 calc GR . . . .
H26C H 0.816653 0.037259 0.917150 0.070 Uiso 1 1 calc GR . . . .
C27 C 0.33896(17) 0.20794(13) 0.88319(10) 0.0376(4) Uani 1 1 d . . . . .
H27A H 0.338153 0.141091 0.874977 0.056 Uiso 1 1 calc GR . . . .
H27B H 0.324741 0.260992 0.839373 0.056 Uiso 1 1 calc GR . . . .
H27C H 0.273030 0.214696 0.927319 0.056 Uiso 1 1 calc GR . . . .
C28 C 0.42153(13) 0.83114(11) 0.51659(8) 0.0260(3) Uani 1 1 d . . . . .
C29 C 0.48097(14) 0.77962(11) 0.45804(8) 0.0276(3) Uani 1 1 d . . . . .
C30 C 0.51570(16) 0.67280(12) 0.47693(9) 0.0330(3) Uani 1 1 d . . . . .
H30 H 0.501424 0.635773 0.527934 0.040 Uiso 1 1 calc R . . . .
C31 C 0.57030(17) 0.62250(13) 0.42121(10) 0.0375(4) Uani 1 1 d . . . . .
H31 H 0.593482 0.551989 0.434501 0.045 Uiso 1 1 calc R . . . .
C32 C 0.59098(17) 0.67726(13) 0.34458(10) 0.0373(4) Uani 1 1 d . . . . .
H32 H 0.629484 0.643576 0.306727 0.045 Uiso 1 1 calc R . . . .
C33 C 0.55438(16) 0.78124(12) 0.32497(9) 0.0340(3) Uani 1 1 d . . . . .
H33 H 0.567091 0.816705 0.273695 0.041 Uiso 1 1 calc R . . . .
C34 C 0.49835(14) 0.83486(11) 0.38062(8) 0.0280(3) Uani 1 1 d . . . . .
C35 C 0.45330(14) 0.94445(11) 0.36126(8) 0.0277(3) Uani 1 1 d . . . . .
C36 C 0.46537(15) 1.00475(12) 0.28631(9) 0.0313(3) Uani 1 1 d . . . . .
H36 H 0.506476 0.975121 0.246546 0.038 Uiso 1 1 calc R . . . .
C37 C 0.41797(15) 1.10793(12) 0.26888(9) 0.0308(3) Uani 1 1 d . . . . .
C38 C 0.35670(15) 1.15065(12) 0.32905(9) 0.0305(3) Uani 1 1 d . . . . .
H38 H 0.325596 1.219540 0.318083 0.037 Uiso 1 1 calc R . . . .
C39 C 0.33980(14) 1.09449(11) 0.40538(8) 0.0268(3) Uani 1 1 d . . . . .
C40 C 0.39013(13) 0.99118(11) 0.42021(8) 0.0256(3) Uani 1 1 d . . . . .
C41 C 0.27604(14) 1.13847(11) 0.46960(9) 0.0283(3) Uani 1 1 d . . . . .
C42 C 0.23089(16) 1.24269(12) 0.45879(10) 0.0357(3) Uani 1 1 d . . . . .
H42 H 0.235998 1.284202 0.409485 0.043 Uiso 1 1 calc R . . . .
C43 C 0.17916(17) 1.28491(12) 0.51954(10) 0.0393(4) Uani 1 1 d . . . . .
H43 H 0.147435 1.353679 0.511007 0.047 Uiso 1 1 calc R . . . .
C44 C 0.17413(16) 1.22514(12) 0.59368(10) 0.0355(3) Uani 1 1 d . . . . .
H44 H 0.141934 1.254319 0.634607 0.043 Uiso 1 1 calc R . . . .
C45 C 0.21727(14) 1.12228(12) 0.60592(9) 0.0303(3) Uani 1 1 d . . . . .
H45 H 0.215761 1.082756 0.655368 0.036 Uiso 1 1 calc R . . . .
C46 C 0.26319(13) 1.07638(11) 0.54543(9) 0.0268(3) Uani 1 1 d . . . . .
C47 C 0.30427(13) 0.96761(11) 0.55916(8) 0.0255(3) Uani 1 1 d . . . . .
C48 C 0.42920(17) 1.16823(12) 0.18520(9) 0.0351(3) Uani 1 1 d . . . . .
C49 C 0.3969(2) 1.28459(13) 0.17633(10) 0.0454(4) Uani 1 1 d . . . . .
H49A H 0.309208 1.295936 0.201181 0.068 Uiso 1 1 calc GR . . . .
H49B H 0.411515 1.320140 0.123135 0.068 Uiso 1 1 calc GR . . . .
H49C H 0.449730 1.310584 0.199110 0.068 Uiso 1 1 calc GR . . . .
C50 C 0.56503(19) 1.15392(16) 0.13760(10) 0.0486(4) Uani 1 1 d . . . . .
H50A H 0.623963 1.173843 0.159662 0.073 Uiso 1 1 calc GR . . . .
H50B H 0.572727 1.196427 0.086398 0.073 Uiso 1 1 calc GR . . . .
H50C H 0.583459 1.082545 0.136928 0.073 Uiso 1 1 calc GR . . . .
C51 C 0.3367(2) 1.12620(14) 0.15457(10) 0.0445(4) Uani 1 1 d . . . . .
H51A H 0.352109 1.052453 0.163281 0.067 Uiso 1 1 calc GR . . . .
H51B H 0.349231 1.157742 0.100847 0.067 Uiso 1 1 calc GR . . . .
H51C H 0.250966 1.142072 0.180393 0.067 Uiso 1 1 calc GR . . . .
C52 C 0.05515(14) 0.96190(11) 0.74302(8) 0.0280(3) Uani 1 1 d . . . . .
C53 C 0.04656(15) 1.04174(12) 0.77865(9) 0.0314(3) Uani 1 1 d . . . . .
C54 C -0.04456(16) 1.12339(13) 0.76741(9) 0.0367(4) Uani 1 1 d . . . . .
H54 H -0.050341 1.176207 0.790983 0.044 Uiso 1 1 calc R . . . .
C55 C -0.12697(16) 1.12842(13) 0.72217(10) 0.0403(4) Uani 1 1 d . . . . .
C56 C -0.11607(15) 1.05011(14) 0.68667(10) 0.0390(4) Uani 1 1 d . . . . .
H56 H -0.170010 1.053297 0.655551 0.047 Uiso 1 1 calc R . . . .
C57 C -0.02658(15) 0.96639(13) 0.69612(9) 0.0335(3) Uani 1 1 d . . . . .
C58 C 0.13873(18) 1.04492(14) 0.82431(10) 0.0412(4) Uani 1 1 d . . . . .
H58A H 0.122760 0.990891 0.870999 0.062 Uiso 1 1 calc GR . . . .
H58B H 0.127977 1.110924 0.835725 0.062 Uiso 1 1 calc GR . . . .
H58C H 0.224113 1.034986 0.795290 0.062 Uiso 1 1 calc GR . . . .
C59 C -0.2260(2) 1.21764(17) 0.71255(13) 0.0576(6) Uani 1 1 d . . . . .
H59A H -0.280951 1.219249 0.761485 0.086 Uiso 1 1 calc GR . . . .
H59B H -0.275139 1.208792 0.680052 0.086 Uiso 1 1 calc GR . . . .
H59C H -0.184648 1.281563 0.689989 0.086 Uiso 1 1 calc GR . . . .
C60 C -0.02334(18) 0.88205(16) 0.65789(12) 0.0470(4) Uani 1 1 d . . . . .
H60A H 0.051332 0.885925 0.616524 0.071 Uiso 1 1 calc GR . . . .
H60B H -0.097640 0.890678 0.638556 0.071 Uiso 1 1 calc GR . . . .
H60C H -0.021632 0.815756 0.694190 0.071 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
Ni1 N1 1.7748(13) . ?
Ni1 N2 1.7812(13) . ?
Ni1 N3 1.7816(13) . ?
Ni1 N4 1.7944(13) . ?
N1 C1 1.3475(19) . ?
N1 C4 1.363(2) . ?
N2 C5 1.337(2) . ?
N2 C8 1.3841(19) . ?
N3 C10 1.3602(19) . ?
N3 C13 1.355(2) . ?
N4 C14 1.3376(19) . ?
N4 C17 1.4115(18) . ?
N5 C28 1.3829(18) . ?
N5 C40 1.3929(18) . ?
N5 C47 1.4038(18) . ?
C1 C2 1.421(2) . ?
C1 C18 1.473(2) . ?
C2 C3 1.399(2) . ?
C3 C4 1.401(2) . ?
C4 C5 1.466(2) . ?
C5 C6 1.448(2) . ?
C6 C7 1.360(2) . ?
C7 C8 1.450(2) . ?
C8 C9 1.387(2) . ?
C9 C10 1.459(2) . ?
C9 C19 1.499(2) . ?
C10 C11 1.413(2) . ?
C11 C12 1.399(2) . ?
C12 C13 1.412(2) . ?
C13 C14 1.4863(19) . ?
C14 C15 1.433(2) . ?
C15 C16 1.4381(19) . ?
C15 C28 1.393(2) . ?
C16 C17 1.477(2) . ?
C16 C47 1.395(2) . ?
C17 C18 1.394(2) . ?
C18 C52 1.4936(19) . ?
C19 C20 1.399(2) . ?
C19 C24 1.402(2) . ?
C20 C21 1.389(2) . ?
C20 C25 1.512(2) . ?
C21 C22 1.385(2) . ?
C22 C23 1.383(2) . ?
C22 C26 1.512(2) . ?
C23 C24 1.398(2) . ?
C24 C27 1.503(2) . ?
C28 C29 1.433(2) . ?
C29 C30 1.407(2) . ?
C29 C34 1.411(2) . ?
C30 C31 1.372(2) . ?
C31 C32 1.395(2) . ?
C32 C33 1.377(2) . ?
C33 C34 1.403(2) . ?
C34 C35 1.468(2) . ?
C35 C36 1.396(2) . ?
C35 C40 1.407(2) . ?
C36 C37 1.396(2) . ?
C37 C38 1.388(2) . ?
C37 C48 1.536(2) . ?
C38 C39 1.397(2) . ?
C39 C40 1.406(2) . ?
C39 C41 1.466(2) . ?
C41 C42 1.402(2) . ?
C41 C46 1.416(2) . ?
C42 C43 1.376(2) . ?
C43 C44 1.391(2) . ?
C44 C45 1.379(2) . ?
C45 C46 1.396(2) . ?
C46 C47 1.4456(19) . ?
C48 C49 1.533(2) . ?
C48 C50 1.533(3) . ?
C48 C51 1.533(2) . ?
C52 C53 1.406(2) . ?
C52 C57 1.406(2) . ?
C53 C54 1.392(2) . ?
C53 C58 1.508(2) . ?
C54 C55 1.386(3) . ?
C55 C56 1.382(3) . ?
C55 C59 1.511(2) . ?
C56 C57 1.395(2) . ?
C57 C60 1.505(2) . ?

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 N2 84.71(6) . . ?
N1 Ni1 N3 178.01(6) . . ?
N1 Ni1 N4 95.43(6) . . ?
N2 Ni1 N3 93.91(6) . . ?
N2 Ni1 N4 179.72(7) . . ?
N3 Ni1 N4 85.97(6) . . ?
C1 N1 Ni1 129.69(11) . . ?
C1 N1 C4 112.09(13) . . ?
C4 N1 Ni1 117.50(11) . . ?
C5 N2 Ni1 117.41(11) . . ?
C5 N2 C8 112.06(13) . . ?
C8 N2 Ni1 130.49(11) . . ?
C10 N3 Ni1 130.31(11) . . ?
C13 N3 Ni1 116.84(10) . . ?
C13 N3 C10 111.70(13) . . ?
C14 N4 Ni1 115.44(10) . . ?
C14 N4 C17 114.26(12) . . ?
C17 N4 Ni1 129.85(10) . . ?
C28 N5 C40 123.54(12) . . ?
C28 N5 C47 111.85(12) . . ?
C40 N5 C47 124.52(12) . . ?
N1 C1 C2 105.92(13) . . ?
N1 C1 C18 121.23(13) . . ?
C2 C1 C18 132.85(14) . . ?
C3 C2 C1 107.89(14) . . ?
C2 C3 C4 107.15(14) . . ?
N1 C4 C3 106.92(13) . . ?
N1 C4 C5 109.25(13) . . ?
C3 C4 C5 143.65(15) . . ?
N2 C5 C4 111.04(13) . . ?
N2 C5 C6 107.01(14) . . ?
C6 C5 C4 141.95(15) . . ?
C7 C6 C5 107.38(14) . . ?
C6 C7 C8 108.65(14) . . ?
N2 C8 C7 104.84(14) . . ?
N2 C8 C9 121.09(14) . . ?
C9 C8 C7 134.06(14) . . ?
C8 C9 C10 122.83(13) . . ?
C8 C9 C19 119.26(14) . . ?
C10 C9 C19 117.79(14) . . ?
N3 C10 C9 120.30(14) . . ?
N3 C10 C11 106.17(13) . . ?
C11 C10 C9 133.51(14) . . ?
C12 C11 C10 108.12(13) . . ?
C11 C12 C13 106.83(14) . . ?
N3 C13 C12 107.18(13) . . ?
N3 C13 C14 109.23(13) . . ?
C12 C13 C14 143.23(14) . . ?
N4 C14 C13 111.86(13) . . ?
N4 C14 C15 107.22(12) . . ?
C15 C14 C13 140.92(14) . . ?
C14 C15 C16 107.46(13) . . ?
C28 C15 C14 143.31(14) . . ?
C28 C15 C16 109.21(12) . . ?
C15 C16 C17 107.03(12) . . ?
C47 C16 C15 106.92(13) . . ?
C47 C16 C17 145.95(13) . . ?
N4 C17 C16 103.38(12) . . ?
C18 C17 N4 119.46(13) . . ?
C18 C17 C16 136.70(13) . . ?
C1 C18 C52 112.76(12) . . ?
C17 C18 C1 123.80(13) . . ?
C17 C18 C52 123.14(13) . . ?
C20 C19 C9 118.64(14) . . ?
C20 C19 C24 120.13(14) . . ?
C24 C19 C9 121.23(14) . . ?
C19 C20 C25 121.12(15) . . ?
C21 C20 C19 119.25(15) . . ?
C21 C20 C25 119.60(16) . . ?
C22 C21 C20 121.83(16) . . ?
C21 C22 C26 120.06(16) . . ?
C23 C22 C21 118.15(14) . . ?
C23 C22 C26 121.79(16) . . ?
C22 C23 C24 122.20(15) . . ?
C19 C24 C27 121.56(14) . . ?
C23 C24 C19 118.44(15) . . ?
C23 C24 C27 119.99(14) . . ?
N5 C28 C15 105.43(12) . . ?
N5 C28 C29 118.75(13) . . ?
C15 C28 C29 135.30(13) . . ?
C30 C29 C28 120.58(13) . . ?
C30 C29 C34 119.42(14) . . ?
C34 C29 C28 119.90(13) . . ?
C31 C30 C29 120.95(15) . . ?
C30 C31 C32 119.89(15) . . ?
C33 C32 C31 119.98(15) . . ?
C32 C33 C34 121.47(15) . . ?
C29 C34 C35 119.23(13) . . ?
C33 C34 C29 118.24(14) . . ?
C33 C34 C35 122.49(14) . . ?
C36 C35 C34 123.12(14) . . ?
C36 C35 C40 117.54(13) . . ?
C40 C35 C34 119.29(13) . . ?
C35 C36 C37 122.39(14) . . ?
C36 C37 C48 119.63(14) . . ?
C38 C37 C36 117.92(14) . . ?
C38 C37 C48 122.39(14) . . ?
C37 C38 C39 122.76(14) . . ?
C38 C39 C40 117.33(14) . . ?
C38 C39 C41 123.51(13) . . ?
C40 C39 C41 119.14(13) . . ?
N5 C40 C35 119.10(13) . . ?
N5 C40 C39 118.83(13) . . ?
C39 C40 C35 122.06(13) . . ?
C42 C41 C39 121.98(14) . . ?
C42 C41 C46 117.94(14) . . ?
C46 C41 C39 120.03(13) . . ?
C43 C42 C41 121.45(15) . . ?
C42 C43 C44 120.27(15) . . ?
C45 C44 C43 119.42(15) . . ?
C44 C45 C46 121.18(15) . . ?
C41 C46 C47 119.73(13) . . ?
C45 C46 C41 119.46(13) . . ?
C45 C46 C47 120.71(13) . . ?
N5 C47 C46 116.90(12) . . ?
C16 C47 N5 106.13(12) . . ?
C16 C47 C46 136.79(14) . . ?
C49 C48 C37 112.02(14) . . ?
C49 C48 C50 108.02(15) . . ?
C50 C48 C37 110.24(13) . . ?
C51 C48 C37 108.45(13) . . ?
C51 C48 C49 108.80(14) . . ?
C51 C48 C50 109.26(15) . . ?
C53 C52 C18 120.25(14) . . ?
C53 C52 C57 119.82(13) . . ?
C57 C52 C18 119.73(14) . . ?
C52 C53 C58 121.84(14) . . ?
C54 C53 C52 118.93(15) . . ?
C54 C53 C58 119.11(15) . . ?
C55 C54 C53 122.03(16) . . ?
C54 C55 C59 120.29(18) . . ?
C56 C55 C54 118.31(15) . . ?
C56 C55 C59 121.40(18) . . ?
C55 C56 C57 121.99(16) . . ?
C52 C57 C60 122.05(14) . . ?
C56 C57 C52 118.90(15) . . ?
C56 C57 C60 119.02(15) . . ?

_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 1.839
_oxdiff_exptl_absorpt_empirical_full_min 0.621
####################################################################### 
# 
# 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_1_tw_sq
_database_code_depnum_ccdc_archive 'CCDC 2116820'
loop_
_audit_author_name
_audit_author_address
'Sebastian Koniarz'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_audit_creation_date             2021-09-28
_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        ?
_chemical_formula_moiety         'C84 H72 N6 Ni'
_chemical_formula_sum            'C84 H72 N6 Ni'
_chemical_formula_weight         1224.18
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni1 C100 H100 N4 Ni1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.0097(6)
_cell_length_b                   28.3409(11)
_cell_length_c                   19.4461(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.810(3)
_cell_angle_gamma                90
_cell_volume                     7717.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16478
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      64.0870
_cell_measurement_theta_min      2.7280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 15 1 0.0547
-8 6 5 0.0639
1 16 6 0.0486
6 -1 10 0.0581
7 4 -7 0.0447
-2 -9 11 0.0698
-3 -17 3 0.0581
8 -10 1 0.0384
4 6 11 0.0519
-2 3 -12 0.0468
-7 -1 8 0.0639
1 18 0 0.0639
8 0 4 0.0555
8 -6 -4 0.0460
-5 6 10 0.0620
-1 -18 0 0.0523
-7 4 -7 0.0362
3 -11 -9 0.0263
-5 12 7 0.0524
-1 0 13 0.0630

_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.085
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
4.8634 15.4035 1.1788 0.9110 0.1568 0.3814
-7.7809 6.0333 5.4010 -0.2099 0.9448 -0.2514
0.9298 16.0127 6.0247 0.6422 0.6597 0.3905
5.6939 -0.9642 9.5580 -0.0049 0.0099 0.9999
7.4035 4.3540 -7.0184 0.7110 -0.6966 0.0959
-1.9435 -8.7675 10.8507 -0.7515 0.3690 0.5469
-2.9503 -17.0411 2.5620 -0.9859 -0.1670 -0.0094
7.6299 -9.7270 1.3218 -0.1263 -0.7390 0.6618
3.6919 6.0005 10.5965 0.1997 0.3909 0.8985
-1.5223 3.2032 -12.1754 0.3641 -0.3488 -0.8636
-7.2458 -1.2722 7.8953 -0.5817 0.8124 -0.0396
0.7249 18.3421 -0.1598 0.8860 0.4635 -0.0089
8.4369 -0.3299 4.3192 0.2753 -0.3938 0.8770
8.2618 -5.9088 -3.7460 0.1990 -0.9003 0.3871
-4.9644 5.5113 10.0905 -0.2135 0.9468 0.2410
-0.8305 -18.3241 -0.0133 -0.8860 -0.4635 -0.0094
-6.8679 4.1478 -7.4603 0.0482 0.2544 -0.9659
3.2589 -11.2241 -9.0562 -0.1545 -0.9459 -0.2854
-4.7270 11.9352 7.2226 0.1623 0.9846 0.0648
-1.3339 0.1927 12.5367 -0.3483 0.6567 0.6689

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22671
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        62.496
_diffrn_reflns_theta_max         62.496
_diffrn_reflns_theta_min         2.757
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     55.00  89.00   0.50    7.00    --   59.64-129.00  -5.00   68
  2  ω     39.00  64.00   0.50    7.00    --   59.64-142.00-176.00   50
  3  ω    -67.00 -40.00   0.50    7.00    --  -61.19 142.00-120.00   54
  4  ω    -63.00 -19.00   0.50    7.00    --  -61.19 129.00  67.00   88
  5  ω     68.00 107.00   0.50    7.00    --   74.16-129.00  -5.00   78
  6  ω     49.00  75.00   0.50    7.00    --   74.45-142.00-176.00   52
  7  ω     68.00  93.00   0.50    7.00    --   74.45 142.00-120.00   50
  8  ω   -120.00 -95.00   0.50    7.00    --  -74.72-129.00  -5.00   50
  9  ω   -104.00 -68.00   0.50    7.00    --  -74.72 129.00  67.00   72
 10  ω   -117.00 -64.00   0.50    7.00    --  -74.72-142.00-176.00  106
 11  ω    -98.00 -73.00   0.50    7.00    --  -75.11 142.00-120.00   50
 12  ω    -93.00 -68.00   0.50    7.00    --  -75.11 129.00  67.00   50
 13  ω   -113.00 -88.00   0.50    7.00    --  -75.11-129.00  -5.00   50
 14  ω     62.00 104.00   0.50    7.00    --   59.64  30.00-150.00   84
 15  ω     23.00  70.00   0.50    7.00    --   59.64 -95.00-120.00   94
 16  ω     11.00  36.00   0.50    7.00    --   59.64 -30.00-120.00   50
 17  ω     11.00  36.00   0.50    7.00    --   59.64 -30.00  60.00   50
 18  ω     10.00  35.00   0.50    7.00    --   59.64 -30.00   0.00   50
 19  ω     10.00  36.00   0.50    7.00    --   59.64 -30.00 -90.00   52
 20  ω     10.00  35.00   0.50    7.00    --   59.64 -30.00 -60.00   50
 21  ω     10.00  35.00   0.50    7.00    --   59.64 -30.00-150.00   50
 22  ω     11.00  36.00   0.50    7.00    --   59.64 -30.00-180.00   50
 23  ω     37.00  84.00   0.50    7.00    --   74.45 -95.00  60.00   94
 24  ω     91.00 123.00   0.50    7.00    --   74.45  30.00-120.00   64
 25  ω   -120.00 -95.00   0.50    7.00    --  -74.72-126.00  60.00   50
 26  ω   -122.00 -80.00   0.50    7.00    --  -74.72 -30.00 -30.00   84
 27  ω   -115.00 -84.00   0.50    7.00    --  -74.72-126.00  30.00   62
 28  ω   -123.00 -87.00   0.50    7.00    --  -75.11 -30.00  30.00   72
 29  ω    -99.00 -37.00   0.50    7.00    --  -79.16 139.00  93.81  124
 30  ω   -109.00 -60.00   0.50    7.00    --  -79.16 123.00  78.36   98
 31  ω   -108.00 -83.00   0.50    7.00    --  -79.16 123.00   9.98   50
 32  ω    -66.00 -39.00   0.50    7.00    --  -79.16 139.00   2.08   54
 33  ω   -109.00 -63.00   0.50    7.00    --  -79.16 123.00 -16.72   92
 34  ω     43.00 107.00   0.50    7.00    --   79.16-119.00  28.06  128
 35  ω     36.00  71.00   0.50    7.00    --   79.16-116.00 -46.01   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0465006000
_diffrn_orient_matrix_UB_12      0.0462635000
_diffrn_orient_matrix_UB_13      -0.0235500000
_diffrn_orient_matrix_UB_21      -0.0684321000
_diffrn_orient_matrix_UB_22      0.0283642000
_diffrn_orient_matrix_UB_23      0.0446671000
_diffrn_orient_matrix_UB_31      0.0725498000
_diffrn_orient_matrix_UB_32      -0.0028210000
_diffrn_orient_matrix_UB_33      0.0611139000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    0.842
_reflns_Friedel_fraction_max     0.842
_reflns_number_gt                13816
_reflns_number_total             22671
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.75a (Rigaku OD, 2020)'
_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    ?
_refine_diff_density_max         1.897
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Flack x determined using 4331 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.27(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1604
_refine_ls_number_reflns         22671
_refine_ls_number_restraints     1274
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.1017
_refine_ls_restrained_S_all      1.023
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2620
_refine_ls_wR_factor_ref         0.3042
_refine_special_details          'Refined as a 2-component twin.,Twin,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.620(5)
 0.380(5)
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
 C90-C155 \\sim C99-C165
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
C147 \\sim C148 \\sim C149: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.0001
All non-hydrogen atoms have similar U: within 1.6A with sigma of 0.01 and sigma
for terminal atoms of 0.01
5.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7), C15(H15), C16(H16), C19(H19), C20(H20), C43(H43), C44(H44),
 C92(H92), C93(H93), C101(H101), C102(H102), C103(H103), C104(H104), C129(H129),
  C130(H130)
5.b Me refined with riding coordinates:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C126(H12A,H12B,H12C),
 C127(H12D,H12E,H12F), C128(H12G,H12H,H12I), C152(H15A,H15B,H15C), C153(H15D,
 H15E,H15F), C154(H15G,H15H,H15I)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C11(H11), C12(H12), C25(H25), C24(H24), C23(H23), C26(H26),
 C29(H29), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C47(H47), C48(H48),
  C49(H49), C50(H50), C55(H55), C57(H57), C66(H66), C65(H65), C64(H64),
 C63(H63), C70(H70), C72(H72), C80(H80), C83(H83), C02W(H02W), C87(H87),
 C88(H88), C96(H96), C97(H97), C109(H109), C110(H110), C107(H107), C108(H108),
 C119(H119), C120(H120), C121(H121), C122(H122), C123(H123), C133(H133),
 C134(H134), C135(H135), C136(H136), C139(H139), C141(H141), C146(H146),
 C147(H147), C148(H148), C149(H149), C157(H157), C159(H159), C167(H167),
 C169(H169)
5.d Fitted hexagon refined as free rotating group:
 C25(C24,C23,C22,C27,C26), C62(C67,C66,C65,C64,C63), C109(C110,C111,C113,C107,
 C108), C145(C146,C147,C148,C149,C150)
5.e Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C79(H79A,H79B,
 H79C), C82(H82A,H82B,H82C), C85(H85A,H85B,H85C), C161(H16A,H16B,H16C),
 C162(H16D,H16E,H16F), C163(H16G,H16H,H16I), C164(H16J,H16K,H16L), C171(H17A,
 H17B,H17C), C172(H17D,H17E,H17F)
;
_atom_sites_solution_hydrogens   geom
_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 0.60375(13) 0.49936(7) 0.76971(9) 0.0360(5) Uani 1 1 d . U . . .
N1 N 0.6231(8) 0.5567(3) 0.8063(5) 0.040(2) Uani 1 1 d . U . . .
N2 N 0.5264(7) 0.5285(3) 0.7037(5) 0.036(2) Uani 1 1 d . U . . .
N3 N 0.5652(7) 0.4402(4) 0.7434(5) 0.037(2) Uani 1 1 d . U . . .
N4 N 0.6634(7) 0.4704(4) 0.8416(5) 0.038(2) Uani 1 1 d . U . . .
N21 N 0.4301(7) 0.6136(4) 0.5467(5) 0.037(2) Uani 1 1 d . U . . .
N45 N 0.8400(8) 0.3841(4) 0.9594(5) 0.043(2) Uani 1 1 d . U . . .
C00O C 0.3438(9) 0.6393(5) 0.5468(6) 0.038(2) Uani 1 1 d . U . . .
C1 C 0.6536(9) 0.5712(5) 0.8682(6) 0.038(3) Uani 1 1 d . U . . .
C2 C 0.6323(10) 0.6197(5) 0.8734(6) 0.047(3) Uani 1 1 d . U . . .
H2 H 0.649614 0.639519 0.911171 0.057 Uiso 1 1 calc R . . . .
C3 C 0.5816(9) 0.6337(5) 0.8139(6) 0.043(3) Uani 1 1 d . U . . .
H3 H 0.556628 0.664218 0.804428 0.052 Uiso 1 1 calc R . . . .
C4 C 0.5745(10) 0.5939(5) 0.7707(7) 0.044(3) Uani 1 1 d . U . . .
C5 C 0.5179(8) 0.5753(4) 0.7132(6) 0.033(2) Uani 1 1 d . U . . .
C6 C 0.4509(8) 0.5950(4) 0.6659(5) 0.027(2) Uani 1 1 d . U . . .
H6 H 0.404231 0.615450 0.689879 0.032 Uiso 1 1 calc R . . . .
C7 C 0.3989(8) 0.5516(4) 0.6305(6) 0.035(2) Uani 1 1 d . U . . .
H7 H 0.329644 0.549807 0.641234 0.042 Uiso 1 1 calc R . . . .
C8 C 0.4584(8) 0.5093(4) 0.6621(5) 0.031(2) Uani 1 1 d . U . . .
C9 C 0.4360(9) 0.4628(4) 0.6603(6) 0.037(2) Uani 1 1 d . U . . .
C10 C 0.4892(9) 0.4275(5) 0.7060(6) 0.041(3) Uani 1 1 d . U . . .
C11 C 0.4710(10) 0.3811(5) 0.7210(7) 0.048(3) Uani 1 1 d . U . . .
H11 H 0.424308 0.361756 0.698411 0.058 Uiso 1 1 calc R . . . .
C12 C 0.5299(9) 0.3675(5) 0.7728(7) 0.045(3) Uani 1 1 d . U . . .
H12 H 0.531176 0.337409 0.794267 0.054 Uiso 1 1 calc R . . . .
C13 C 0.5892(9) 0.4059(5) 0.7895(6) 0.038(2) Uani 1 1 d . U . . .
C14 C 0.6485(9) 0.4249(5) 0.8462(6) 0.041(3) Uani 1 1 d . U . . .
C15 C 0.6865(9) 0.4031(5) 0.9097(6) 0.040(3) Uani 1 1 d . U . . .
H15 H 0.635725 0.386045 0.934919 0.048 Uiso 1 1 calc R . . . .
C16 C 0.7246(8) 0.4470(4) 0.9507(6) 0.036(2) Uani 1 1 d . U . . .
H16 H 0.693512 0.449644 0.996110 0.043 Uiso 1 1 calc R . . . .
C17 C 0.6978(9) 0.4891(4) 0.9041(5) 0.036(2) Uani 1 1 d . U . . .
C18 C 0.6936(9) 0.5371(4) 0.9179(6) 0.036(2) Uani 1 1 d . U . . .
C19 C 0.4161(9) 0.5612(4) 0.5491(6) 0.039(3) Uani 1 1 d . U . . .
H19 H 0.476831 0.545499 0.536203 0.046 Uiso 1 1 calc R . . . .
C20 C 0.4963(8) 0.6218(4) 0.6070(6) 0.035(2) Uani 1 1 d . U . . .
H20 H 0.558700 0.606353 0.597376 0.042 Uiso 1 1 calc R . . . .
C25 C 0.1919(5) 0.5167(3) 0.4105(4) 0.055(3) Uani 1 1 d . U . . .
H25 H 0.141733 0.506562 0.379979 0.067 Uiso 1 1 calc R . . . .
C24 C 0.2673(6) 0.4864(2) 0.4270(4) 0.046(3) Uani 1 1 d G U . . .
H24 H 0.268657 0.455647 0.407781 0.056 Uiso 1 1 calc R . . . .
C23 C 0.3407(5) 0.5012(3) 0.4717(4) 0.059(3) Uani 1 1 d G U . . .
H23 H 0.392224 0.480577 0.482998 0.071 Uiso 1 1 calc R . . . .
C22 C 0.3387(5) 0.5463(3) 0.4999(4) 0.048(3) Uani 1 1 d G U . . .
C27 C 0.2633(6) 0.5765(2) 0.4834(4) 0.043(3) Uani 1 1 d G U . . .
C26 C 0.1899(5) 0.5617(3) 0.4387(4) 0.053(3) Uani 1 1 d G U . . .
H26 H 0.138378 0.582408 0.427397 0.064 Uiso 1 1 calc R . . . .
C28 C 0.2601(8) 0.6227(5) 0.5143(6) 0.038(2) Uani 1 1 d . U . . .
C29 C 0.1804(9) 0.6512(5) 0.5161(6) 0.041(3) Uani 1 1 d . U . . .
H29 H 0.122657 0.638696 0.496674 0.049 Uiso 1 1 calc R . . . .
C30 C 0.1762(9) 0.6955(5) 0.5429(6) 0.043(3) Uani 1 1 d . U . . .
C31 C 0.2639(9) 0.7141(5) 0.5697(6) 0.044(3) Uani 1 1 d . U . . .
H31 H 0.266085 0.745891 0.584918 0.052 Uiso 1 1 calc R . . . .
C32 C 0.3458(9) 0.6872(4) 0.5742(6) 0.040(3) Uani 1 1 d . U . . .
C33 C 0.4330(10) 0.7042(5) 0.6005(7) 0.051(3) Uani 1 1 d . U . . .
C34 C 0.4575(12) 0.7535(5) 0.6104(7) 0.058(3) Uani 1 1 d . U . . .
H34 H 0.409291 0.776234 0.600159 0.070 Uiso 1 1 calc R . . . .
C35 C 0.5479(12) 0.7704(6) 0.6344(8) 0.069(4) Uani 1 1 d . U . . .
H35 H 0.560116 0.803258 0.638032 0.083 Uiso 1 1 calc R . . . .
C36 C 0.6173(12) 0.7380(6) 0.6522(8) 0.070(4) Uani 1 1 d . U . . .
H36 H 0.675176 0.748402 0.674041 0.084 Uiso 1 1 calc R . . . .
C37 C 0.6035(12) 0.6887(6) 0.6382(8) 0.066(4) Uani 1 1 d . U . . .
H37 H 0.654659 0.666865 0.643820 0.080 Uiso 1 1 calc R . . . .
C38 C 0.5140(10) 0.6740(5) 0.6163(7) 0.050(3) Uani 1 1 d . U . . .
C39 C 0.0880(11) 0.7260(6) 0.5453(7) 0.057(3) Uani 1 1 d . U . . .
C40 C 0.0112(10) 0.7100(6) 0.4896(8) 0.062(4) Uani 1 1 d . U . . .
H40A H -0.001775 0.676277 0.495057 0.094 Uiso 1 1 calc R . . . .
H40B H -0.047782 0.727957 0.495465 0.094 Uiso 1 1 calc R . . . .
H40C H 0.035245 0.715864 0.443617 0.094 Uiso 1 1 calc R . . . .
C41 C 0.0403(12) 0.7166(6) 0.6149(8) 0.076(4) Uani 1 1 d . U . . .
H41A H 0.030071 0.682574 0.620349 0.114 Uiso 1 1 calc R . . . .
H41B H 0.081953 0.728135 0.652640 0.114 Uiso 1 1 calc R . . . .
H41C H -0.021189 0.732982 0.615556 0.114 Uiso 1 1 calc R . . . .
C42 C 0.1051(11) 0.7776(5) 0.5347(8) 0.061(3) Uani 1 1 d . U . . .
H42A H 0.044484 0.794719 0.537019 0.091 Uiso 1 1 calc R . . . .
H42B H 0.149681 0.789351 0.570612 0.091 Uiso 1 1 calc R . . . .
H42C H 0.132391 0.782650 0.489458 0.091 Uiso 1 1 calc R . . . .
C43 C 0.7763(9) 0.3714(5) 0.8997(6) 0.040(3) Uani 1 1 d . U . . .
H43 H 0.807807 0.383014 0.857512 0.049 Uiso 1 1 calc R . . . .
C44 C 0.8370(10) 0.4360(5) 0.9607(6) 0.046(3) Uani 1 1 d . U . . .
H44 H 0.871379 0.448642 0.920279 0.056 Uiso 1 1 calc R . . . .
C46 C 0.7620(10) 0.3201(5) 0.8912(7) 0.049(3) Uani 1 1 d . U . . .
C47 C 0.7425(10) 0.3004(5) 0.8285(7) 0.052(3) Uani 1 1 d . U . . .
H47 H 0.739820 0.319803 0.788671 0.063 Uiso 1 1 calc R . . . .
C48 C 0.7262(9) 0.2518(5) 0.8223(7) 0.047(3) Uani 1 1 d . U . . .
H48 H 0.708553 0.238607 0.778819 0.056 Uiso 1 1 calc R . . . .
C49 C 0.7358(10) 0.2237(6) 0.8788(7) 0.059(3) Uani 1 1 d . U . . .
H49 H 0.734547 0.190362 0.873596 0.070 Uiso 1 1 calc R . . . .
C50 C 0.7474(10) 0.2431(5) 0.9433(8) 0.054(3) Uani 1 1 d . U . . .
H50 H 0.747262 0.223487 0.982866 0.065 Uiso 1 1 calc R . . . .
C51 C 0.7594(10) 0.2917(6) 0.9503(7) 0.053(3) Uani 1 1 d . U . . .
C52 C 0.7753(10) 0.3144(5) 1.0174(7) 0.054(3) Uani 1 1 d . U . . .
C53 C 0.8096(10) 0.3615(6) 1.0209(7) 0.055(3) Uani 1 1 d . U . . .
C54 C 0.8279(12) 0.3821(6) 1.0857(7) 0.062(3) Uani 1 1 d . U . . .
C55 C 0.7972(13) 0.3595(6) 1.1459(8) 0.070(4) Uani 1 1 d . U . . .
H55 H 0.803383 0.375372 1.188790 0.084 Uiso 1 1 calc R . . . .
C56 C 0.7583(14) 0.3146(7) 1.1435(8) 0.079(4) Uani 1 1 d . U . . .
C57 C 0.7495(12) 0.2933(6) 1.0791(7) 0.070(4) Uani 1 1 d . U . . .
H57 H 0.724240 0.262217 1.076953 0.084 Uiso 1 1 calc R . . . .
C58 C 0.7222(19) 0.2912(8) 1.2081(9) 0.099(4) Uani 1 1 d . U . . .
C59 C 0.7696(18) 0.2434(7) 1.2137(10) 0.107(6) Uani 1 1 d . U . . .
H59A H 0.839114 0.247339 1.215804 0.160 Uiso 1 1 calc R . . . .
H59B H 0.749212 0.227465 1.255506 0.160 Uiso 1 1 calc R . . . .
H59C H 0.751158 0.224288 1.173396 0.160 Uiso 1 1 calc R . . . .
C60 C 0.7591(17) 0.3173(7) 1.2727(9) 0.100(5) Uani 1 1 d . U . . .
H60A H 0.829127 0.316955 1.274348 0.150 Uiso 1 1 calc R . . . .
H60B H 0.736436 0.349983 1.271364 0.150 Uiso 1 1 calc R . . . .
H60C H 0.735456 0.301570 1.313694 0.150 Uiso 1 1 calc R . . . .
C61 C 0.6161(19) 0.2912(9) 1.2044(11) 0.127(6) Uani 1 1 d . U . . .
H61A H 0.592840 0.323736 1.200900 0.191 Uiso 1 1 calc R . . . .
H61B H 0.593741 0.273323 1.163853 0.191 Uiso 1 1 calc R . . . .
H61C H 0.591795 0.276500 1.245962 0.191 Uiso 1 1 calc R . . . .
C62 C 0.8802(7) 0.4284(3) 1.0872(5) 0.061(3) Uani 1 1 d . U . . .
C67 C 0.8854(7) 0.4538(3) 1.0263(4) 0.052(3) Uani 1 1 d G U . . .
C66 C 0.9327(7) 0.4970(3) 1.0259(4) 0.058(3) Uani 1 1 d G U . . .
H66 H 0.936292 0.514363 0.984293 0.070 Uiso 1 1 calc R . . . .
C65 C 0.9747(8) 0.5146(3) 1.0863(5) 0.083(4) Uani 1 1 d G U . . .
H65 H 1.007055 0.544066 1.085950 0.099 Uiso 1 1 calc R . . . .
C64 C 0.9695(8) 0.4891(4) 1.1471(4) 0.088(4) Uani 1 1 d G U . . .
H64 H 0.998227 0.501191 1.188389 0.105 Uiso 1 1 calc R . . . .
C63 C 0.9222(8) 0.4460(4) 1.1476(4) 0.070(4) Uani 1 1 d G U . . .
H63 H 0.918637 0.428613 1.189171 0.084 Uiso 1 1 calc R . . . .
C68 C 0.7075(8) 0.5556(4) 0.9888(6) 0.036(2) Uani 1 1 d . U . . .
C69 C 0.6432(8) 0.5454(4) 1.0369(6) 0.037(2) Uani 1 1 d . U . . .
C70 C 0.6558(9) 0.5630(5) 1.1071(6) 0.042(3) Uani 1 1 d . U . . .
H70 H 0.611840 0.555066 1.141477 0.050 Uiso 1 1 calc R . . . .
C71 C 0.7340(11) 0.5917(5) 1.1223(6) 0.051(3) Uani 1 1 d . U . . .
C72 C 0.7962(11) 0.6019(5) 1.0747(7) 0.050(3) Uani 1 1 d . U . . .
H72 H 0.850468 0.620550 1.086932 0.060 Uiso 1 1 calc R . . . .
C73 C 0.7841(10) 0.5857(5) 1.0052(7) 0.049(3) Uani 1 1 d . U . . .
C74 C 0.8562(11) 0.6021(5) 0.9507(7) 0.059(4) Uani 1 1 d . U . . .
H74A H 0.835838 0.632637 0.931595 0.088 Uiso 1 1 calc GR . . . .
H74B H 0.858301 0.578749 0.913586 0.088 Uiso 1 1 calc GR . . . .
H74C H 0.919885 0.605293 0.972517 0.088 Uiso 1 1 calc GR . . . .
C75 C 0.7427(11) 0.6106(5) 1.1952(7) 0.058(3) Uani 1 1 d . U . . .
H75A H 0.772522 0.586698 1.225294 0.087 Uiso 1 1 calc GR . . . .
H75B H 0.679015 0.618176 1.211573 0.087 Uiso 1 1 calc GR . . . .
H75C H 0.782116 0.639169 1.195899 0.087 Uiso 1 1 calc GR . . . .
C76 C 0.5475(9) 0.5201(5) 1.0209(6) 0.045(3) Uani 1 1 d . U . . .
H76A H 0.553088 0.500836 0.979340 0.068 Uiso 1 1 calc GR . . . .
H76B H 0.496849 0.543585 1.013429 0.068 Uiso 1 1 calc GR . . . .
H76C H 0.531697 0.499776 1.059680 0.068 Uiso 1 1 calc GR . . . .
C77 C 0.3480(9) 0.4427(5) 0.6277(6) 0.042(3) Uani 1 1 d . U . . .
C78 C 0.3544(9) 0.4106(4) 0.5741(6) 0.036(2) Uani 1 1 d . U . . .
C79 C 0.4474(10) 0.3991(5) 0.5399(7) 0.048(3) Uani 1 1 d . U . . .
H79A H 0.489814 0.426540 0.542617 0.072 Uiso 1 1 calc GR . . . .
H79B H 0.434207 0.391012 0.491469 0.072 Uiso 1 1 calc GR . . . .
H79C H 0.478133 0.372247 0.563350 0.072 Uiso 1 1 calc GR . . . .
C80 C 0.2680(10) 0.3872(5) 0.5486(7) 0.050(3) Uani 1 1 d . U . . .
H80 H 0.271796 0.364506 0.512846 0.060 Uiso 1 1 calc R . . . .
C81 C 0.1794(10) 0.3976(5) 0.5760(7) 0.054(3) Uani 1 1 d . U . . .
C82 C 0.0900(11) 0.3708(6) 0.5511(9) 0.073(4) Uani 1 1 d . U . . .
H82A H 0.058649 0.388164 0.513068 0.109 Uiso 1 1 calc GR . . . .
H82B H 0.045943 0.367831 0.589007 0.109 Uiso 1 1 calc GR . . . .
H82C H 0.108138 0.339357 0.535242 0.109 Uiso 1 1 calc GR . . . .
C83 C 0.1768(10) 0.4272(5) 0.6325(7) 0.051(3) Uani 1 1 d . U . . .
H83 H 0.117605 0.432035 0.653997 0.061 Uiso 1 1 calc R . . . .
C84 C 0.2573(8) 0.4501(5) 0.6591(6) 0.041(2) Uani 1 1 d . U . . .
C85 C 0.2491(9) 0.4763(5) 0.7249(7) 0.045(3) Uani 1 1 d . U . . .
H85A H 0.270752 0.456091 0.763273 0.068 Uiso 1 1 calc GR . . . .
H85B H 0.182345 0.485256 0.731041 0.068 Uiso 1 1 calc GR . . . .
H85C H 0.288808 0.504719 0.723924 0.068 Uiso 1 1 calc GR . . . .
Ni2 Ni 0.65906(14) 0.50192(7) 0.49462(9) 0.0359(5) Uani 1 1 d . U . . .
N5 N 0.6316(7) 0.4442(3) 0.4594(5) 0.037(2) Uani 1 1 d . U . . .
N6 N 0.7322(7) 0.4707(4) 0.5583(5) 0.040(2) Uani 1 1 d . U . . .
N7 N 0.7032(7) 0.5598(3) 0.5182(5) 0.037(2) Uani 1 1 d . U . . .
N8 N 0.5994(8) 0.5319(3) 0.4234(5) 0.036(2) Uani 1 1 d . U . . .
N105 N 0.4305(8) 0.6209(4) 0.3050(5) 0.043(2) Uani 1 1 d . U . . .
N144 N 0.8233(7) 0.3849(4) 0.7177(5) 0.038(2) Uani 1 1 d . U . . .
C01N C 0.6234(9) 0.5779(4) 0.4176(6) 0.037(2) Uani 1 1 d . U . . .
C02W C 0.4619(10) 0.6476(5) 0.1217(7) 0.047(3) Uani 1 1 d . U . . .
H02W H 0.445562 0.633877 0.078399 0.057 Uiso 1 1 calc R . . . .
C86 C 0.6834(10) 0.5962(5) 0.4712(7) 0.047(3) Uani 1 1 d . U . . .
C87 C 0.7432(10) 0.6326(5) 0.4884(6) 0.045(3) Uani 1 1 d . U . . .
H87 H 0.742843 0.662772 0.467095 0.054 Uiso 1 1 calc R . . . .
C88 C 0.8050(9) 0.6184(5) 0.5423(6) 0.041(3) Uani 1 1 d . U . . .
H88 H 0.854829 0.636653 0.563178 0.049 Uiso 1 1 calc R . . . .
C89 C 0.7797(9) 0.5723(4) 0.5598(6) 0.036(2) Uani 1 1 d . U . . .
C90 C 0.8311(7) 0.5365(4) 0.6008(6) 0.032(2) Uani 1 1 d D U . . .
C91 C 0.8110(8) 0.4902(4) 0.6019(6) 0.036(2) Uani 1 1 d . U . . .
C92 C 0.8571(8) 0.4469(4) 0.6361(5) 0.033(2) Uani 1 1 d . U . . .
H92 H 0.927761 0.447791 0.630527 0.039 Uiso 1 1 calc R . . . .
C93 C 0.8137(8) 0.4038(4) 0.5971(6) 0.032(2) Uani 1 1 d . U . . .
H93 H 0.862700 0.384781 0.573121 0.039 Uiso 1 1 calc R . . . .
C94 C 0.7392(8) 0.4253(4) 0.5479(6) 0.035(2) Uani 1 1 d . U . . .
C95 C 0.6842(10) 0.4081(4) 0.4912(6) 0.041(3) Uani 1 1 d . U . . .
C96 C 0.6717(9) 0.3680(4) 0.4476(6) 0.043(3) Uani 1 1 d . U . . .
H96 H 0.692480 0.336686 0.457377 0.052 Uiso 1 1 calc R . . . .
C97 C 0.6264(10) 0.3823(4) 0.3919(7) 0.049(3) Uani 1 1 d . U . . .
H97 H 0.611233 0.362885 0.353244 0.059 Uiso 1 1 calc R . . . .
C98 C 0.6022(10) 0.4318(5) 0.3972(7) 0.043(3) Uani 1 1 d . U . . .
C99 C 0.5661(9) 0.4658(4) 0.3476(5) 0.036(2) Uani 1 1 d D U . . .
C100 C 0.5608(9) 0.5118(4) 0.3598(5) 0.036(2) Uani 1 1 d . U . . .
C101 C 0.5374(9) 0.5546(4) 0.3132(6) 0.039(3) Uani 1 1 d . U . . .
H101 H 0.567590 0.550488 0.267662 0.047 Uiso 1 1 calc R . . . .
C102 C 0.5839(9) 0.5970(4) 0.3524(5) 0.034(2) Uani 1 1 d . U . . .
H102 H 0.633780 0.612944 0.324976 0.041 Uiso 1 1 calc R . . . .
C103 C 0.4294(10) 0.5699(5) 0.3021(7) 0.046(3) Uani 1 1 d . U . . .
H103 H 0.394467 0.558582 0.343052 0.055 Uiso 1 1 calc R . . . .
C104 C 0.4943(9) 0.6312(4) 0.3657(6) 0.038(3) Uani 1 1 d . U . . .
H104 H 0.462447 0.621197 0.408599 0.045 Uiso 1 1 calc R . . . .
C109 C 0.2846(8) 0.5205(3) 0.1185(4) 0.082(4) Uani 1 1 d . U . . .
H109 H 0.253491 0.509772 0.077255 0.098 Uiso 1 1 calc R . . . .
C110 C 0.3371(8) 0.5621(3) 0.1184(3) 0.062(4) Uani 1 1 d G U . . .
H110 H 0.341966 0.579802 0.077154 0.075 Uiso 1 1 calc R . . . .
C111 C 0.3826(6) 0.5778(3) 0.1787(4) 0.045(3) Uani 1 1 d G U . . .
C113 C 0.3756(7) 0.5520(3) 0.2390(3) 0.048(3) Uani 1 1 d G U . . .
C107 C 0.3230(7) 0.5104(3) 0.2391(4) 0.064(4) Uani 1 1 d G U . . .
H107 H 0.318198 0.492683 0.280343 0.077 Uiso 1 1 calc R . . . .
C108 C 0.2775(8) 0.4946(3) 0.1788(5) 0.087(4) Uani 1 1 d G U . . .
H108 H 0.241607 0.466212 0.178851 0.105 Uiso 1 1 calc R . . . .
C114 C 0.4374(9) 0.6232(5) 0.1797(6) 0.041(3) Uani 1 1 d . U . . .
C115 C 0.4573(9) 0.6446(4) 0.2436(6) 0.039(2) Uani 1 1 d . U . . .
C116 C 0.5006(10) 0.6886(4) 0.2475(6) 0.043(3) Uani 1 1 d . U . . .
C117 C 0.5249(10) 0.7104(5) 0.3140(6) 0.047(3) Uani 1 1 d . U . . .
C118 C 0.5249(10) 0.6805(4) 0.3723(6) 0.044(3) Uani 1 1 d . U . . .
C119 C 0.5509(11) 0.6999(5) 0.4372(7) 0.052(3) Uani 1 1 d . U . . .
H119 H 0.547099 0.681007 0.477404 0.063 Uiso 1 1 calc R . . . .
C120 C 0.5821(11) 0.7464(5) 0.4429(7) 0.060(3) Uani 1 1 d . U . . .
H120 H 0.605456 0.757660 0.486227 0.072 Uiso 1 1 calc R . . . .
C121 C 0.5801(11) 0.7760(6) 0.3881(7) 0.063(3) Uani 1 1 d . U . . .
H121 H 0.596648 0.808369 0.393153 0.075 Uiso 1 1 calc R . . . .
C122 C 0.5528(11) 0.7572(5) 0.3237(7) 0.058(3) Uani 1 1 d . U . . .
H122 H 0.553397 0.777402 0.284674 0.069 Uiso 1 1 calc R . . . .
C123 C 0.5238(9) 0.7112(5) 0.1869(7) 0.048(3) Uani 1 1 d . U . . .
H123 H 0.550969 0.741907 0.190247 0.058 Uiso 1 1 calc R . . . .
C124 C 0.5097(10) 0.6917(5) 0.1215(6) 0.045(3) Uani 1 1 d . U . . .
C125 C 0.5404(12) 0.7174(6) 0.0565(7) 0.060(3) Uani 1 1 d . U . . .
C126 C 0.6435(12) 0.7077(6) 0.0505(8) 0.076(4) Uani 1 1 d . U . . .
H12A H 0.654026 0.673524 0.049468 0.114 Uiso 1 1 calc R . . . .
H12B H 0.666078 0.721803 0.007951 0.114 Uiso 1 1 calc R . . . .
H12C H 0.678675 0.721346 0.090030 0.114 Uiso 1 1 calc R . . . .
C127 C 0.5191(13) 0.7689(5) 0.0583(8) 0.067(4) Uani 1 1 d . U . . .
H12D H 0.450223 0.773610 0.062294 0.100 Uiso 1 1 calc R . . . .
H12E H 0.552888 0.783250 0.097948 0.100 Uiso 1 1 calc R . . . .
H12F H 0.540291 0.783708 0.015869 0.100 Uiso 1 1 calc R . . . .
C128 C 0.4849(13) 0.6977(6) -0.0091(7) 0.071(4) Uani 1 1 d . U . . .
H12G H 0.416480 0.704042 -0.005380 0.106 Uiso 1 1 calc R . . . .
H12H H 0.508385 0.713210 -0.050347 0.106 Uiso 1 1 calc R . . . .
H12I H 0.495243 0.663588 -0.012528 0.106 Uiso 1 1 calc R . . . .
C129 C 0.7620(9) 0.3747(5) 0.6567(6) 0.040(3) Uani 1 1 d . U . . .
H129 H 0.697051 0.388216 0.663402 0.047 Uiso 1 1 calc R . . . .
C130 C 0.8341(9) 0.4365(4) 0.7136(6) 0.038(2) Uani 1 1 d . U . . .
H130 H 0.771388 0.451429 0.723849 0.046 Uiso 1 1 calc R . . . .
C132 C 0.7534(9) 0.3240(5) 0.6435(6) 0.041(3) Uani 1 1 d . U . . .
C133 C 0.6696(10) 0.3067(5) 0.6057(6) 0.049(3) Uani 1 1 d . U . . .
H133 H 0.620484 0.327634 0.590421 0.058 Uiso 1 1 calc R . . . .
C134 C 0.6630(12) 0.2582(6) 0.5925(7) 0.064(3) Uani 1 1 d . U . . .
H134 H 0.608637 0.246155 0.567892 0.077 Uiso 1 1 calc R . . . .
C135 C 0.7382(12) 0.2259(6) 0.6158(7) 0.062(3) Uani 1 1 d . U . . .
H135 H 0.734082 0.193146 0.606008 0.075 Uiso 1 1 calc R . . . .
C136 C 0.8139(10) 0.2438(5) 0.6516(7) 0.053(3) Uani 1 1 d . U . . .
H136 H 0.862612 0.223238 0.668805 0.064 Uiso 1 1 calc R . . . .
C137 C 0.8213(9) 0.2920(4) 0.6634(6) 0.038(2) Uani 1 1 d . U . . .
C138 C 0.9116(9) 0.3125(5) 0.6986(7) 0.046(3) Uani 1 1 d . U . . .
C139 C 0.9960(11) 0.2870(6) 0.7044(8) 0.067(4) Uani 1 1 d . U . . .
H139 H 0.997624 0.255916 0.686195 0.080 Uiso 1 1 calc R . . . .
C140 C 1.0766(12) 0.3051(7) 0.7354(10) 0.078(4) Uani 1 1 d . U . . .
C141 C 1.0741(10) 0.3506(6) 0.7635(8) 0.061(3) Uani 1 1 d . U . . .
H141 H 1.129052 0.363285 0.786655 0.073 Uiso 1 1 calc R . . . .
C142 C 0.9918(9) 0.3769(5) 0.7573(7) 0.048(3) Uani 1 1 d . U . . .
C143 C 0.9086(9) 0.3595(5) 0.7236(6) 0.041(3) Uani 1 1 d . U . . .
C145 C 0.9843(6) 0.4244(2) 0.7856(4) 0.044(3) Uani 1 1 d . U . . .
C146 C 1.0561(5) 0.4421(3) 0.8293(4) 0.056(3) Uani 1 1 d G U . . .
H146 H 1.109056 0.422793 0.842393 0.067 Uiso 1 1 calc R . . . .
C147 C 1.0505(5) 0.4881(3) 0.8538(4) 0.052(2) Uani 1 1 d G U . . .
H147 H 1.099667 0.500161 0.883653 0.062 Uiso 1 1 calc R . . . .
C148 C 0.9731(6) 0.5163(2) 0.8347(4) 0.050(2) Uani 1 1 d G U . . .
H148 H 0.969290 0.547743 0.851413 0.060 Uiso 1 1 calc R . . . .
C149 C 0.9012(5) 0.4986(3) 0.7910(4) 0.050(2) Uani 1 1 d G U . . .
H149 H 0.848300 0.517958 0.777912 0.060 Uiso 1 1 calc R . . . .
C150 C 0.9068(5) 0.4527(3) 0.7665(4) 0.042(3) Uani 1 1 d G U . . .
C151 C 1.1712(14) 0.2757(8) 0.7400(13) 0.108(4) Uani 1 1 d . U . . .
C152 C 1.1962(15) 0.2592(9) 0.6643(13) 0.122(6) Uani 1 1 d . U . . .
H15A H 1.143384 0.240323 0.644811 0.183 Uiso 1 1 calc R . . . .
H15B H 1.205854 0.287015 0.635352 0.183 Uiso 1 1 calc R . . . .
H15C H 1.254608 0.240217 0.666268 0.183 Uiso 1 1 calc R . . . .
C153 C 1.1509(16) 0.2332(8) 0.7880(14) 0.128(6) Uani 1 1 d . U . . .
H15D H 1.099650 0.213841 0.767293 0.193 Uiso 1 1 calc R . . . .
H15E H 1.208851 0.214120 0.794053 0.193 Uiso 1 1 calc R . . . .
H15F H 1.131345 0.244917 0.832825 0.193 Uiso 1 1 calc R . . . .
C154 C 1.2508(13) 0.3053(8) 0.7730(12) 0.112(6) Uani 1 1 d . U . . .
H15G H 1.264353 0.332279 0.743201 0.168 Uiso 1 1 calc R . . . .
H15H H 1.230970 0.316808 0.817849 0.168 Uiso 1 1 calc R . . . .
H15I H 1.308476 0.286010 0.779077 0.168 Uiso 1 1 calc R . . . .
C155 C 0.9226(8) 0.5552(4) 0.6373(6) 0.036(2) Uani 1 1 d D U . . .
C156 C 1.0073(9) 0.5453(5) 0.6086(6) 0.040(3) Uani 1 1 d . U . . .
C157 C 1.0901(9) 0.5635(5) 0.6366(6) 0.042(3) Uani 1 1 d . U . . .
H157 H 1.149635 0.554069 0.618944 0.051 Uiso 1 1 calc R . . . .
C158 C 1.0883(9) 0.5960(5) 0.6911(7) 0.047(3) Uani 1 1 d . U . . .
C159 C 0.9966(10) 0.6077(5) 0.7179(7) 0.045(3) Uani 1 1 d . U . . .
H159 H 0.993428 0.628935 0.755554 0.054 Uiso 1 1 calc R . . . .
C160 C 0.9141(8) 0.5888(4) 0.6905(5) 0.035(2) Uani 1 1 d . U . . .
C161 C 1.1841(11) 0.6173(6) 0.7170(8) 0.060(4) Uani 1 1 d . U . . .
H16A H 1.199536 0.644746 0.688911 0.091 Uiso 1 1 calc GR . . . .
H16B H 1.234625 0.593553 0.713538 0.091 Uiso 1 1 calc GR . . . .
H16C H 1.178959 0.626966 0.765135 0.091 Uiso 1 1 calc GR . . . .
C162 C 0.8207(9) 0.6062(5) 0.7172(7) 0.047(3) Uani 1 1 d . U . . .
H16D H 0.806083 0.637326 0.697741 0.070 Uiso 1 1 calc GR . . . .
H16E H 0.825427 0.608440 0.767508 0.070 Uiso 1 1 calc GR . . . .
H16F H 0.769701 0.584008 0.703834 0.070 Uiso 1 1 calc GR . . . .
C163 C 1.0184(9) 0.5132(5) 0.5462(6) 0.046(3) Uani 1 1 d . U . . .
H16G H 1.063383 0.487725 0.558067 0.069 Uiso 1 1 calc GR . . . .
H16H H 1.042795 0.531563 0.507890 0.069 Uiso 1 1 calc GR . . . .
H16I H 0.956258 0.499614 0.532781 0.069 Uiso 1 1 calc GR . . . .
C164 C 0.7061(11) 0.4754(5) 0.2394(7) 0.055(3) Uani 1 1 d . U . . .
H16J H 0.696798 0.509285 0.246887 0.082 Uiso 1 1 calc GR . . . .
H16K H 0.747854 0.470739 0.200456 0.082 Uiso 1 1 calc GR . . . .
H16L H 0.735661 0.461272 0.280833 0.082 Uiso 1 1 calc GR . . . .
C165 C 0.5449(10) 0.4457(4) 0.2749(6) 0.043(3) Uani 1 1 d D U . . .
C166 C 0.6136(11) 0.4530(5) 0.2244(6) 0.050(3) Uani 1 1 d . U . . .
C167 C 0.5964(13) 0.4332(6) 0.1609(7) 0.064(3) Uani 1 1 d . U . . .
H167 H 0.641432 0.438111 0.126144 0.077 Uiso 1 1 calc R . . . .
C168 C 0.5178(14) 0.4069(6) 0.1458(7) 0.072(4) Uani 1 1 d . U . . .
C169 C 0.4486(12) 0.3989(5) 0.1979(7) 0.060(3) Uani 1 1 d . U . . .
H169 H 0.391960 0.381277 0.188869 0.072 Uiso 1 1 calc R . . . .
C170 C 0.4696(11) 0.4185(5) 0.2621(7) 0.051(3) Uani 1 1 d . U . . .
C171 C 0.3947(11) 0.4067(6) 0.3153(8) 0.061(4) Uani 1 1 d . U . . .
H17A H 0.413283 0.377679 0.339791 0.091 Uiso 1 1 calc GR . . . .
H17B H 0.332429 0.402065 0.291910 0.091 Uiso 1 1 calc GR . . . .
H17C H 0.390548 0.432671 0.348292 0.091 Uiso 1 1 calc GR . . . .
C172 C 0.4909(16) 0.3860(7) 0.0741(8) 0.091(5) Uani 1 1 d . U . . .
H17D H 0.480253 0.411776 0.041116 0.137 Uiso 1 1 calc GR . . . .
H17E H 0.432397 0.367275 0.077159 0.137 Uiso 1 1 calc GR . . . .
H17F H 0.542909 0.365887 0.058794 0.137 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
Ni1 N1 1.791(10) . ?
Ni1 N2 1.848(9) . ?
Ni1 N3 1.828(10) . ?
Ni1 N4 1.803(10) . ?
N1 C1 1.329(15) . ?
N1 C4 1.423(15) . ?
N2 C5 1.345(15) . ?
N2 C8 1.346(14) . ?
N3 C10 1.322(15) . ?
N3 C13 1.358(15) . ?
N4 C14 1.312(16) . ?
N4 C17 1.396(14) . ?
N21 C00O 1.412(15) . ?
N21 C19 1.498(16) . ?
N21 C20 1.491(14) . ?
N45 C43 1.486(15) . ?
N45 C44 1.474(17) . ?
N45 C53 1.432(17) . ?
C00O C28 1.396(17) . ?
C00O C32 1.457(17) . ?
C1 C2 1.411(18) . ?
C1 C18 1.466(16) . ?
C2 C3 1.395(17) . ?
C3 C4 1.409(18) . ?
C4 C5 1.448(17) . ?
C5 C6 1.409(15) . ?
C6 C7 1.578(16) . ?
C6 C20 1.529(15) . ?
C7 C8 1.573(15) . ?
C7 C19 1.631(16) . ?
C8 C9 1.356(17) . ?
C9 C10 1.518(17) . ?
C9 C77 1.481(18) . ?
C10 C11 1.373(17) . ?
C11 C12 1.337(17) . ?
C12 C13 1.402(18) . ?
C13 C14 1.462(17) . ?
C14 C15 1.465(17) . ?
C15 C16 1.563(17) . ?
C15 C43 1.562(18) . ?
C16 C17 1.537(16) . ?
C16 C44 1.612(18) . ?
C17 C18 1.389(17) . ?
C18 C68 1.482(16) . ?
C19 C22 1.485(13) . ?
C20 C38 1.509(18) . ?
C25 C24 1.3900 . ?
C25 C26 1.3900 . ?
C24 C23 1.3900 . ?
C23 C22 1.3900 . ?
C22 C27 1.3900 . ?
C27 C26 1.3900 . ?
C27 C28 1.441(14) . ?
C28 C29 1.381(17) . ?
C29 C30 1.361(18) . ?
C30 C31 1.420(18) . ?
C30 C39 1.509(18) . ?
C31 C32 1.378(17) . ?
C32 C33 1.395(19) . ?
C33 C34 1.451(19) . ?
C33 C38 1.447(19) . ?
C34 C35 1.42(2) . ?
C35 C36 1.37(2) . ?
C36 C37 1.44(2) . ?
C37 C38 1.38(2) . ?
C39 C40 1.57(2) . ?
C39 C41 1.55(2) . ?
C39 C42 1.50(2) . ?
C43 C46 1.478(19) . ?
C44 C67 1.514(13) . ?
C46 C47 1.359(19) . ?
C46 C51 1.405(19) . ?
C47 C48 1.400(19) . ?
C48 C49 1.361(19) . ?
C49 C50 1.37(2) . ?
C50 C51 1.39(2) . ?
C51 C52 1.47(2) . ?
C52 C53 1.42(2) . ?
C52 C57 1.40(2) . ?
C53 C54 1.41(2) . ?
C54 C55 1.41(2) . ?
C54 C62 1.503(19) . ?
C55 C56 1.38(3) . ?
C56 C57 1.39(2) . ?
C56 C58 1.52(3) . ?
C58 C59 1.51(3) . ?
C58 C60 1.53(3) . ?
C58 C61 1.49(3) . ?
C62 C67 1.3900 . ?
C62 C63 1.3900 . ?
C67 C66 1.3900 . ?
C66 C65 1.3900 . ?
C65 C64 1.3900 . ?
C64 C63 1.3900 . ?
C68 C69 1.349(17) . ?
C68 C73 1.399(18) . ?
C69 C70 1.460(16) . ?
C69 C76 1.545(17) . ?
C70 C71 1.387(19) . ?
C71 C72 1.325(19) . ?
C71 C75 1.517(18) . ?
C72 C73 1.433(18) . ?
C73 C74 1.56(2) . ?
C77 C78 1.390(17) . ?
C77 C84 1.443(18) . ?
C78 C79 1.516(18) . ?
C78 C80 1.453(17) . ?
C80 C81 1.40(2) . ?
C81 C82 1.53(2) . ?
C81 C83 1.38(2) . ?
C83 C84 1.386(18) . ?
C84 C85 1.488(18) . ?
Ni2 N5 1.811(10) . ?
Ni2 N6 1.813(10) . ?
Ni2 N7 1.806(9) . ?
Ni2 N8 1.806(9) . ?
N5 C95 1.392(15) . ?
N5 C98 1.312(15) . ?
N6 C91 1.478(14) . ?
N6 C94 1.305(15) . ?
N7 C86 1.400(16) . ?
N7 C89 1.371(15) . ?
N8 C01N 1.354(15) . ?
N8 C100 1.451(14) . ?
N105 C103 1.447(16) . ?
N105 C104 1.487(14) . ?
N105 C115 1.430(16) . ?
N144 C129 1.471(15) . ?
N144 C130 1.473(15) . ?
N144 C143 1.397(16) . ?
C01N C86 1.417(18) . ?
C01N C102 1.470(16) . ?
C02W C114 1.376(18) . ?
C02W C124 1.418(19) . ?
C86 C87 1.364(18) . ?
C87 C88 1.398(17) . ?
C88 C89 1.397(17) . ?
C89 C90 1.466(15) . ?
C90 C91 1.342(16) . ?
C90 C155 1.540(12) . ?
C91 C92 1.527(16) . ?
C92 C93 1.551(16) . ?
C92 C130 1.580(15) . ?
C93 C94 1.522(15) . ?
C93 C129 1.612(16) . ?
C94 C95 1.412(17) . ?
C95 C96 1.427(16) . ?
C96 C97 1.302(17) . ?
C97 C98 1.449(17) . ?
C98 C99 1.443(17) . ?
C99 C100 1.327(17) . ?
C99 C165 1.545(12) . ?
C100 C101 1.544(16) . ?
C101 C102 1.557(17) . ?
C101 C103 1.582(18) . ?
C102 C104 1.612(16) . ?
C103 C113 1.508(13) . ?
C104 C118 1.465(17) . ?
C109 C110 1.3900 . ?
C109 C108 1.3900 . ?
C110 C111 1.3900 . ?
C111 C113 1.3900 . ?
C111 C114 1.497(14) . ?
C113 C107 1.3900 . ?
C107 C108 1.3900 . ?
C114 C115 1.403(17) . ?
C115 C116 1.388(18) . ?
C116 C117 1.465(17) . ?
C116 C123 1.388(19) . ?
C117 C118 1.416(17) . ?
C117 C122 1.394(19) . ?
C118 C119 1.415(17) . ?
C119 C120 1.391(19) . ?
C120 C121 1.36(2) . ?
C121 C122 1.403(18) . ?
C123 C124 1.395(18) . ?
C124 C125 1.532(18) . ?
C125 C126 1.48(2) . ?
C125 C127 1.49(2) . ?
C125 C128 1.58(2) . ?
C129 C132 1.464(17) . ?
C130 C150 1.496(13) . ?
C132 C133 1.451(17) . ?
C132 C137 1.360(17) . ?
C133 C134 1.400(19) . ?
C134 C135 1.46(2) . ?
C135 C136 1.35(2) . ?
C136 C137 1.390(18) . ?
C137 C138 1.533(17) . ?
C138 C139 1.39(2) . ?
C138 C143 1.419(18) . ?
C139 C140 1.36(2) . ?
C140 C141 1.40(2) . ?
C140 C151 1.56(2) . ?
C141 C142 1.37(2) . ?
C142 C143 1.409(17) . ?
C142 C145 1.459(16) . ?
C145 C146 1.3900 . ?
C145 C150 1.3900 . ?
C146 C147 1.3900 . ?
C147 C148 1.3900 . ?
C148 C149 1.3900 . ?
C149 C150 1.3900 . ?
C151 C152 1.59(3) . ?
C151 C153 1.56(3) . ?
C151 C154 1.52(3) . ?
C155 C156 1.355(17) . ?
C155 C160 1.416(16) . ?
C156 C157 1.367(17) . ?
C156 C163 1.529(17) . ?
C157 C158 1.405(18) . ?
C158 C159 1.440(19) . ?
C158 C161 1.541(18) . ?
C159 C160 1.366(17) . ?
C160 C162 1.506(17) . ?
C164 C166 1.47(2) . ?
C165 C166 1.411(19) . ?
C165 C170 1.324(19) . ?
C166 C167 1.370(18) . ?
C167 C168 1.35(2) . ?
C168 C169 1.44(2) . ?
C168 C172 1.550(19) . ?
C169 C170 1.388(18) . ?
C170 C171 1.53(2) . ?

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 N2 87.1(4) . . ?
N1 Ni1 N3 169.2(5) . . ?
N1 Ni1 N4 92.5(4) . . ?
N3 Ni1 N2 93.1(4) . . ?
N4 Ni1 N2 171.4(5) . . ?
N4 Ni1 N3 85.7(4) . . ?
C1 N1 Ni1 132.9(9) . . ?
C1 N1 C4 110.3(10) . . ?
C4 N1 Ni1 114.4(8) . . ?
C5 N2 Ni1 113.4(8) . . ?
C5 N2 C8 114.6(9) . . ?
C8 N2 Ni1 128.7(8) . . ?
C10 N3 Ni1 129.1(9) . . ?
C10 N3 C13 110.3(10) . . ?
C13 N3 Ni1 114.0(8) . . ?
C14 N4 Ni1 115.5(8) . . ?
C14 N4 C17 111.4(10) . . ?
C17 N4 Ni1 129.9(9) . . ?
C00O N21 C19 113.5(10) . . ?
C00O N21 C20 115.5(9) . . ?
C20 N21 C19 102.0(9) . . ?
C44 N45 C43 103.7(9) . . ?
C53 N45 C43 111.0(11) . . ?
C53 N45 C44 115.1(11) . . ?
N21 C00O C32 118.3(11) . . ?
C28 C00O N21 122.1(11) . . ?
C28 C00O C32 119.1(11) . . ?
N1 C1 C2 107.7(11) . . ?
N1 C1 C18 119.9(11) . . ?
C2 C1 C18 132.2(11) . . ?
C3 C2 C1 108.6(12) . . ?
C2 C3 C4 107.0(12) . . ?
N1 C4 C5 110.5(10) . . ?
C3 C4 N1 106.2(10) . . ?
C3 C4 C5 141.0(12) . . ?
N2 C5 C4 114.5(10) . . ?
N2 C5 C6 111.1(10) . . ?
C6 C5 C4 134.3(11) . . ?
C5 C6 C7 105.4(9) . . ?
C5 C6 C20 113.6(9) . . ?
C20 C6 C7 105.0(8) . . ?
C6 C7 C19 102.2(9) . . ?
C8 C7 C6 101.0(8) . . ?
C8 C7 C19 114.5(10) . . ?
N2 C8 C7 106.5(9) . . ?
N2 C8 C9 124.6(10) . . ?
C9 C8 C7 127.7(10) . . ?
C8 C9 C10 121.2(10) . . ?
C8 C9 C77 124.9(11) . . ?
C77 C9 C10 112.6(11) . . ?
N3 C10 C9 121.0(11) . . ?
N3 C10 C11 107.2(11) . . ?
C11 C10 C9 131.7(12) . . ?
C12 C11 C10 108.8(12) . . ?
C11 C12 C13 107.4(12) . . ?
N3 C13 C12 105.6(10) . . ?
N3 C13 C14 111.0(11) . . ?
C12 C13 C14 141.2(12) . . ?
N4 C14 C13 113.5(11) . . ?
N4 C14 C15 114.7(11) . . ?
C13 C14 C15 131.5(12) . . ?
C14 C15 C16 101.7(10) . . ?
C14 C15 C43 114.1(10) . . ?
C43 C15 C16 104.9(10) . . ?
C15 C16 C44 103.0(10) . . ?
C17 C16 C15 104.2(8) . . ?
C17 C16 C44 116.1(10) . . ?
N4 C17 C16 106.8(10) . . ?
C18 C17 N4 121.6(10) . . ?
C18 C17 C16 131.0(10) . . ?
C1 C18 C68 114.7(10) . . ?
C17 C18 C1 122.3(10) . . ?
C17 C18 C68 121.5(11) . . ?
N21 C19 C7 102.7(9) . . ?
C22 C19 N21 110.9(9) . . ?
C22 C19 C7 116.7(10) . . ?
N21 C20 C6 104.4(9) . . ?
N21 C20 C38 110.0(10) . . ?
C38 C20 C6 117.8(10) . . ?
C24 C25 C26 120.0 . . ?
C23 C24 C25 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C22 C19 119.5(7) . . ?
C23 C22 C27 120.0 . . ?
C27 C22 C19 120.5(7) . . ?
C22 C27 C28 119.8(7) . . ?
C26 C27 C22 120.0 . . ?
C26 C27 C28 120.2(7) . . ?
C27 C26 C25 120.0 . . ?
C00O C28 C27 117.3(10) . . ?
C29 C28 C00O 117.4(12) . . ?
C29 C28 C27 125.3(11) . . ?
C30 C29 C28 126.5(12) . . ?
C29 C30 C31 115.8(12) . . ?
C29 C30 C39 125.8(13) . . ?
C31 C30 C39 118.4(12) . . ?
C32 C31 C30 121.9(12) . . ?
C31 C32 C00O 119.0(12) . . ?
C31 C32 C33 123.5(12) . . ?
C33 C32 C00O 117.5(11) . . ?
C32 C33 C34 125.6(13) . . ?
C32 C33 C38 123.1(13) . . ?
C38 C33 C34 111.2(13) . . ?
C35 C34 C33 125.0(14) . . ?
C36 C35 C34 118.4(15) . . ?
C35 C36 C37 120.8(14) . . ?
C38 C37 C36 118.0(15) . . ?
C33 C38 C20 115.4(12) . . ?
C37 C38 C20 118.6(13) . . ?
C37 C38 C33 126.0(14) . . ?
C30 C39 C40 110.9(12) . . ?
C30 C39 C41 107.7(11) . . ?
C41 C39 C40 104.3(13) . . ?
C42 C39 C30 114.9(13) . . ?
C42 C39 C40 107.2(12) . . ?
C42 C39 C41 111.3(13) . . ?
N45 C43 C15 103.3(10) . . ?
C46 C43 N45 113.6(11) . . ?
C46 C43 C15 118.2(11) . . ?
N45 C44 C16 102.6(10) . . ?
N45 C44 C67 109.6(9) . . ?
C67 C44 C16 116.6(10) . . ?
C47 C46 C43 121.8(12) . . ?
C47 C46 C51 119.3(14) . . ?
C51 C46 C43 118.6(12) . . ?
C46 C47 C48 120.6(14) . . ?
C49 C48 C47 119.6(13) . . ?
C48 C49 C50 120.5(15) . . ?
C49 C50 C51 119.7(14) . . ?
C46 C51 C52 118.1(14) . . ?
C50 C51 C46 119.4(14) . . ?
C50 C51 C52 122.4(13) . . ?
C53 C52 C51 119.7(12) . . ?
C57 C52 C51 122.7(15) . . ?
C57 C52 C53 117.2(14) . . ?
C52 C53 N45 119.3(12) . . ?
C54 C53 N45 120.8(14) . . ?
C54 C53 C52 119.0(13) . . ?
C53 C54 C55 120.2(16) . . ?
C53 C54 C62 117.0(13) . . ?
C55 C54 C62 122.8(13) . . ?
C56 C55 C54 121.3(16) . . ?
C55 C56 C57 116.9(16) . . ?
C55 C56 C58 121.0(17) . . ?
C57 C56 C58 122.1(19) . . ?
C56 C57 C52 124.6(17) . . ?
C56 C58 C60 110.7(19) . . ?
C59 C58 C56 107.1(17) . . ?
C59 C58 C60 103.7(17) . . ?
C61 C58 C56 108.5(17) . . ?
C61 C58 C59 116(2) . . ?
C61 C58 C60 111(2) . . ?
C67 C62 C54 118.4(8) . . ?
C67 C62 C63 120.0 . . ?
C63 C62 C54 121.6(8) . . ?
C62 C67 C44 120.7(8) . . ?
C62 C67 C66 120.0 . . ?
C66 C67 C44 119.2(8) . . ?
C65 C66 C67 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C64 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C69 C68 C18 119.8(11) . . ?
C69 C68 C73 119.8(11) . . ?
C73 C68 C18 120.3(11) . . ?
C68 C69 C70 120.8(11) . . ?
C68 C69 C76 123.6(10) . . ?
C70 C69 C76 115.2(11) . . ?
C71 C70 C69 118.1(12) . . ?
C70 C71 C75 116.5(12) . . ?
C72 C71 C70 120.8(12) . . ?
C72 C71 C75 122.8(14) . . ?
C71 C72 C73 121.9(14) . . ?
C68 C73 C72 118.5(13) . . ?
C68 C73 C74 122.5(12) . . ?
C72 C73 C74 119.0(13) . . ?
C78 C77 C9 120.0(12) . . ?
C78 C77 C84 119.4(12) . . ?
C84 C77 C9 119.7(11) . . ?
C77 C78 C79 123.1(11) . . ?
C77 C78 C80 118.8(12) . . ?
C80 C78 C79 118.0(12) . . ?
C81 C80 C78 121.0(13) . . ?
C80 C81 C82 120.2(13) . . ?
C83 C81 C80 118.4(12) . . ?
C83 C81 C82 120.7(14) . . ?
C81 C83 C84 122.5(14) . . ?
C77 C84 C85 121.9(11) . . ?
C83 C84 C77 119.5(12) . . ?
C83 C84 C85 118.0(12) . . ?
N5 Ni2 N6 85.7(4) . . ?
N7 Ni2 N5 169.5(5) . . ?
N7 Ni2 N6 95.1(4) . . ?
N7 Ni2 N8 85.1(4) . . ?
N8 Ni2 N5 92.7(4) . . ?
N8 Ni2 N6 172.2(5) . . ?
C95 N5 Ni2 113.1(7) . . ?
C98 N5 Ni2 130.3(8) . . ?
C98 N5 C95 111.1(10) . . ?
C91 N6 Ni2 127.3(8) . . ?
C94 N6 Ni2 114.8(8) . . ?
C94 N6 C91 113.5(10) . . ?
C86 N7 Ni2 116.4(8) . . ?
C89 N7 Ni2 129.9(8) . . ?
C89 N7 C86 109.2(10) . . ?
C01N N8 Ni2 114.0(8) . . ?
C01N N8 C100 113.2(9) . . ?
C100 N8 Ni2 128.3(8) . . ?
C103 N105 C104 103.4(9) . . ?
C115 N105 C103 116.1(11) . . ?
C115 N105 C104 113.7(10) . . ?
C129 N144 C130 102.2(9) . . ?
C143 N144 C129 116.2(10) . . ?
C143 N144 C130 115.3(10) . . ?
N8 C01N C86 115.7(11) . . ?
N8 C01N C102 109.9(10) . . ?
C86 C01N C102 134.3(11) . . ?
C114 C02W C124 125.2(12) . . ?
N7 C86 C01N 108.2(11) . . ?
C87 C86 N7 106.9(11) . . ?
C87 C86 C01N 143.3(13) . . ?
C86 C87 C88 109.1(12) . . ?
C89 C88 C87 107.2(11) . . ?
N7 C89 C88 107.3(10) . . ?
N7 C89 C90 120.2(10) . . ?
C88 C89 C90 131.0(11) . . ?
C89 C90 C155 113.5(10) . . ?
C91 C90 C89 126.0(10) . . ?
C91 C90 C155 120.0(10) . . ?
N6 C91 C92 104.3(9) . . ?
C90 C91 N6 120.6(10) . . ?
C90 C91 C92 134.9(10) . . ?
C91 C92 C93 105.5(9) . . ?
C91 C92 C130 118.0(10) . . ?
C93 C92 C130 103.3(9) . . ?
C92 C93 C129 103.3(9) . . ?
C94 C93 C92 104.0(9) . . ?
C94 C93 C129 110.0(9) . . ?
N6 C94 C93 110.5(10) . . ?
N6 C94 C95 114.8(11) . . ?
C95 C94 C93 134.4(11) . . ?
N5 C95 C94 111.2(10) . . ?
N5 C95 C96 105.5(10) . . ?
C94 C95 C96 142.5(12) . . ?
C97 C96 C95 107.0(11) . . ?
C96 C97 C98 110.6(12) . . ?
N5 C98 C97 104.9(11) . . ?
N5 C98 C99 122.1(11) . . ?
C99 C98 C97 132.6(12) . . ?
C98 C99 C165 114.8(11) . . ?
C100 C99 C98 123.8(10) . . ?
C100 C99 C165 121.0(11) . . ?
N8 C100 C101 105.0(9) . . ?
C99 C100 N8 121.1(10) . . ?
C99 C100 C101 132.8(10) . . ?
C100 C101 C102 104.0(9) . . ?
C100 C101 C103 118.7(11) . . ?
C102 C101 C103 103.8(10) . . ?
C01N C102 C101 106.1(9) . . ?
C01N C102 C104 111.0(9) . . ?
C101 C102 C104 103.1(10) . . ?
N105 C103 C101 105.1(10) . . ?
N105 C103 C113 111.8(9) . . ?
C113 C103 C101 118.0(11) . . ?
N105 C104 C102 102.0(9) . . ?
C118 C104 N105 115.1(10) . . ?
C118 C104 C102 111.0(11) . . ?
C110 C109 C108 120.0 . . ?
C111 C110 C109 120.0 . . ?
C110 C111 C114 120.5(7) . . ?
C113 C111 C110 120.0 . . ?
C113 C111 C114 119.5(7) . . ?
C111 C113 C103 117.5(7) . . ?
C111 C113 C107 120.0 . . ?
C107 C113 C103 122.4(7) . . ?
C108 C107 C113 120.0 . . ?
C107 C108 C109 120.0 . . ?
C02W C114 C111 124.3(11) . . ?
C02W C114 C115 117.4(12) . . ?
C115 C114 C111 118.0(11) . . ?
C114 C115 N105 119.1(11) . . ?
C116 C115 N105 120.2(11) . . ?
C116 C115 C114 120.7(12) . . ?
C115 C116 C117 121.0(12) . . ?
C123 C116 C115 118.9(12) . . ?
C123 C116 C117 120.0(13) . . ?
C118 C117 C116 116.6(12) . . ?
C122 C117 C116 125.2(12) . . ?
C122 C117 C118 118.1(11) . . ?
C117 C118 C104 120.6(11) . . ?
C119 C118 C104 121.1(11) . . ?
C119 C118 C117 118.3(12) . . ?
C120 C119 C118 120.7(13) . . ?
C121 C120 C119 121.7(13) . . ?
C120 C121 C122 117.7(14) . . ?
C117 C122 C121 123.3(13) . . ?
C116 C123 C124 124.0(13) . . ?
C02W C124 C125 124.4(12) . . ?
C123 C124 C02W 113.6(12) . . ?
C123 C124 C125 122.0(13) . . ?
C124 C125 C128 110.9(13) . . ?
C126 C125 C124 106.1(12) . . ?
C126 C125 C127 112.3(15) . . ?
C126 C125 C128 109.2(13) . . ?
C127 C125 C124 112.5(12) . . ?
C127 C125 C128 105.8(13) . . ?
N144 C129 C93 102.4(9) . . ?
C132 C129 N144 112.1(10) . . ?
C132 C129 C93 114.4(10) . . ?
N144 C130 C92 105.1(9) . . ?
N144 C130 C150 109.7(9) . . ?
C150 C130 C92 116.3(9) . . ?
C133 C132 C129 118.8(12) . . ?
C137 C132 C129 123.4(11) . . ?
C137 C132 C133 117.8(12) . . ?
C134 C133 C132 118.2(14) . . ?
C133 C134 C135 121.1(15) . . ?
C136 C135 C134 118.3(14) . . ?
C135 C136 C137 120.5(14) . . ?
C132 C137 C136 124.1(12) . . ?
C132 C137 C138 115.7(11) . . ?
C136 C137 C138 120.2(12) . . ?
C139 C138 C137 121.9(13) . . ?
C139 C138 C143 119.7(13) . . ?
C143 C138 C137 118.4(12) . . ?
C140 C139 C138 122.1(16) . . ?
C139 C140 C141 119.2(15) . . ?
C139 C140 C151 120.9(17) . . ?
C141 C140 C151 119.9(15) . . ?
C142 C141 C140 119.8(13) . . ?
C141 C142 C143 122.0(13) . . ?
C141 C142 C145 122.5(11) . . ?
C143 C142 C145 115.5(11) . . ?
N144 C143 C138 119.3(11) . . ?
N144 C143 C142 123.5(12) . . ?
C142 C143 C138 117.1(12) . . ?
C146 C145 C142 120.2(7) . . ?
C146 C145 C150 120.0 . . ?
C150 C145 C142 119.7(7) . . ?
C147 C146 C145 120.0 . . ?
C148 C147 C146 120.0 . . ?
C149 C148 C147 120.0 . . ?
C148 C149 C150 120.0 . . ?
C145 C150 C130 121.1(7) . . ?
C149 C150 C130 118.6(7) . . ?
C149 C150 C145 120.0 . . ?
C140 C151 C152 108.3(16) . . ?
C153 C151 C140 106.0(19) . . ?
C153 C151 C152 112(2) . . ?
C154 C151 C140 109.8(17) . . ?
C154 C151 C152 112(2) . . ?
C154 C151 C153 108.6(18) . . ?
C156 C155 C90 117.8(10) . . ?
C156 C155 C160 122.3(10) . . ?
C160 C155 C90 118.7(10) . . ?
C155 C156 C157 120.1(12) . . ?
C155 C156 C163 124.2(11) . . ?
C157 C156 C163 115.7(12) . . ?
C156 C157 C158 120.8(12) . . ?
C157 C158 C159 117.5(11) . . ?
C157 C158 C161 117.8(12) . . ?
C159 C158 C161 124.7(12) . . ?
C160 C159 C158 121.5(12) . . ?
C155 C160 C162 124.5(11) . . ?
C159 C160 C155 117.3(11) . . ?
C159 C160 C162 118.1(11) . . ?
C166 C165 C99 117.8(11) . . ?
C170 C165 C99 121.1(12) . . ?
C170 C165 C166 120.8(12) . . ?
C165 C166 C164 123.0(11) . . ?
C167 C166 C164 119.1(14) . . ?
C167 C166 C165 117.5(14) . . ?
C168 C167 C166 122.7(16) . . ?
C167 C168 C169 119.6(13) . . ?
C167 C168 C172 125.4(17) . . ?
C169 C168 C172 115.0(15) . . ?
C170 C169 C168 116.2(14) . . ?
C165 C170 C169 123.1(15) . . ?
C165 C170 C171 123.9(12) . . ?
C169 C170 C171 112.9(13) . . ?

_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 0.000 0.018 1.000 2155 755 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.561
_oxdiff_exptl_absorpt_empirical_full_min 0.687
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.620(5)
2 0.380(5)

####################################################################### 
# 
# 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_tx2379_sq
_database_code_depnum_ccdc_archive 'CCDC 2116821'
loop_
_audit_author_name
_audit_author_address
'Sebastian Koniarz'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_audit_creation_date             2020-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H72 N6 Ni'
_chemical_formula_sum            'C84 H72 N6 Ni'
_chemical_formula_weight         1224.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNSNi
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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                   13.20400(10)
_cell_length_b                   14.04420(10)
_cell_length_c                   21.9436(2)
_cell_angle_alpha                82.8440(10)
_cell_angle_beta                 73.1320(10)
_cell_angle_gamma                85.1290(10)
_cell_volume                     3858.71(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46919
_cell_measurement_temperature    169.99(13)
_cell_measurement_theta_max      75.2310
_cell_measurement_theta_min      3.1810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         2.116
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  30.00   0.50    0.15    --   47.20 -19.00 -60.00  114
  2  ω    -24.00  29.00   0.50    0.15    --   47.20 -19.00-150.00  106
  3  ω     57.00 106.00   0.50    1.00    --  103.25 -94.00 -60.00   98
  4  ω     51.00  78.00   0.50    0.15    --   47.20-133.00 -58.00   54
  5  ω     32.00 117.00   0.50    1.00    --  103.25-133.00 -58.00  170
  6  ω     51.00  78.00   0.50    1.00    --  103.25 -94.00 -30.00   54
  7  ω     36.00  74.00   0.50    1.00    --  103.25 -61.00   0.00   76
  8  ω     31.00 104.00   0.50    1.00    --  103.25 -94.00   0.00  146
  9  ω     42.00  99.00   0.50    0.15    --   47.20-136.00 122.00  114
 10  ω     65.00 119.00   0.50    1.00    --  103.25-136.00 122.00  108
 11  ω     32.00  93.00   0.50    1.00    --  103.25-125.00 150.00  122
 12  ω     32.00  88.00   0.50    1.00    --  103.25 -94.00 120.00  112
 13  ω     31.00  72.00   0.50    1.00    --  103.25 -61.00 150.00   82
 14  ω     91.00 168.00   0.50    1.00    --  103.25  45.00 120.00  154
 15  ω     98.00 123.00   0.50    1.00    --  103.25 133.00   8.00   50
 16  ω     92.00 127.00   0.50    1.00    --  103.25  30.00 -60.00   70
 17  ω    132.00 169.00   0.50    1.00    --  103.25  15.00-150.00   74
 18  ω    133.00 169.00   0.50    1.00    --  103.25  45.00-180.00   72
 19  ω     99.00 153.00   0.50    1.00    --  103.25  30.00-180.00  108
 20  ω     78.00 104.00   0.50    0.15    --   47.20 136.00-172.00   52
 21  ω     76.00 140.00   0.50    1.00    --  103.25 136.00-172.00  128
 22  ω     25.00 120.00   0.50    0.15    --   47.20  77.00-180.00  190
 23  ω     33.00  74.00   0.50    1.00    --  103.25 -61.00 -90.00   82
 24  ω     33.00  93.00   0.50    1.00    --  103.25-125.00 -30.00  120
 25  ω     50.00  90.00   0.50    1.00    --  103.25-125.00-120.00   80
 26  ω     50.00  75.00   0.50    1.00    --  103.25 -61.00-180.00   50
 27  ω    -84.00 -59.00   0.50    0.15    --  -47.20 136.00-172.00   50
 28  ω    -59.00 -27.00   0.50    1.00    --  -99.00 136.00-172.00   64
 29  ω    -52.00 -26.00   0.50    1.00    --  -99.00  61.00-120.00   52
 30  ω    -22.00  25.00   0.50    0.15    --  -47.20  19.00-180.00   94
 31  ω     -1.00  24.00   0.50    0.15    --  -47.20  19.00-150.00   50
 32  ω    -55.00 -28.00   0.50    1.00    --  -99.00  77.00  30.00   54
 33  ω    -54.00 -26.00   0.50    1.00    --  -99.00  61.00  60.00   56
 34  ω    -67.00 -27.00   0.50    1.00    --  -99.00  61.00 150.00   80
 35  ω    -83.00 -58.00   0.50    1.00    --  -99.00 144.00  90.37   50
 36  ω    -87.00 -52.00   0.50    0.15    --  -47.20 133.00   8.00   70
 37  ω   -117.00 -26.00   0.50    1.00    --  -99.00 133.00   8.00  182
 38  ω   -119.00 -63.00   0.50    1.00    --  -99.00 136.00-172.00  112
 39  ω   -122.00 -48.00   0.50    1.00    --  -99.00 139.00 -82.77  148
 40  ω   -126.00-100.00   0.50    1.00    --  -99.00 144.00  90.37   52
 41  ω   -124.00 -52.00   0.50    1.00    --  -99.00 151.00 100.34  144
 42  ω   -154.00-106.00   0.50    1.00    --  -99.00 -30.00 -60.00   96
 43  ω   -119.00 -87.00   0.50    0.15    --  -47.20-125.00-120.00   64
 44  ω   -119.00 -69.00   0.50    0.15    --  -47.20-133.00 -58.00  100
 45  ω   -125.00 -90.00   0.50    1.00    --  -99.00-133.00 -58.00   70
 46  ω   -166.00 -87.00   0.50    1.00    --  -99.00 -45.00   0.00  158
 47  ω   -119.00 -70.00   0.50    0.15    --  -47.20-136.00 122.00   98
 48  ω   -142.00-117.00   0.50    1.00    --  -99.00-136.00 122.00   50
 49  ω   -163.00 -96.00   0.50    1.00    --  -99.00 -45.00 120.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0755190000
_diffrn_orient_matrix_UB_12      -0.0135014000
_diffrn_orient_matrix_UB_13      -0.0669240000
_diffrn_orient_matrix_UB_21      0.0816962000
_diffrn_orient_matrix_UB_22      -0.0545877000
_diffrn_orient_matrix_UB_23      0.0310546000
_diffrn_orient_matrix_UB_31      -0.0502505000
_diffrn_orient_matrix_UB_32      -0.0953518000
_diffrn_orient_matrix_UB_33      0.0006667000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13358
_reflns_number_total             14118
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         0.249
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         14118
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.097
_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)+(0.0657P)²+2.4301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1390
_refine_special_details          SQUEEZE
_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. Restrained distances
 C38-C37 = C40A-C37 = C40-C37 = C39A-C37 = C39-C37 = C38A-C37
 1.53 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C40 \\sim C40A \\sim C38 \\sim C38A \\sim C39 \\sim C39A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C40A) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(1)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C30(H30), C50(H50), C51(H51), C52(H52), C64(H64)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C13(H13), C14(H14), C23(H23), C25(H25), C26(H26), C27(H27),
 C28(H28), C29(H29), C33(H33), C34(H34), C35(H35), C36(H36), C43(H43), C45(H45),
  C54(H54), C55(H55), C56(H56), C57(H57), C65(H65), C66(H66), C67(H67),
 C68(H68), C69(H69), C71(H71), C78(H78), C80(H80)
5.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C73(H73A,H73B,H73C), C74(H74A,
 H74B,H74C), C75(H75A,H75B,H75C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F), C40A(H40D,
 H40E,H40F)
;
_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 0.69539(2) 0.76985(2) 0.75339(2) 0.02918(9) Uani 1 1 d . . . . .
N1 N 0.56104(12) 0.81430(10) 0.77221(8) 0.0310(3) Uani 1 1 d . . . . .
N2 N 0.72552(12) 0.89197(10) 0.75522(7) 0.0300(3) Uani 1 1 d . . . . .
N3 N 0.83079(12) 0.72983(10) 0.72403(8) 0.0317(3) Uani 1 1 d . . . . .
N4 N 0.66421(12) 0.65188(10) 0.74143(8) 0.0312(3) Uani 1 1 d . . . . .
N5 N 0.65111(13) 0.35520(10) 0.75050(8) 0.0326(3) Uani 1 1 d . . . . .
N6 N 0.71917(13) 1.06235(11) 0.86080(8) 0.0336(3) Uani 1 1 d . . . . .
C1 C 0.54368(15) 0.91195(12) 0.77546(9) 0.0303(4) Uani 1 1 d . . . . .
C2 C 0.64289(15) 0.95458(12) 0.76547(8) 0.0293(4) Uani 1 1 d . . . . .
C3 C 0.82376(15) 0.93348(12) 0.73829(9) 0.0302(4) Uani 1 1 d . . . . .
C4 C 0.91575(15) 0.88276(12) 0.71144(9) 0.0313(4) Uani 1 1 d . . . . .
C5 C 0.91803(14) 0.78036(12) 0.70132(9) 0.0314(4) Uani 1 1 d . . . . .
C6 C 0.99890(15) 0.71902(13) 0.66492(10) 0.0367(4) Uani 1 1 d . . . . .
H6 H 1.068668 0.734301 0.644593 0.044 Uiso 1 1 calc R . . . .
C7 C 0.95473(15) 0.63226(13) 0.66526(10) 0.0362(4) Uani 1 1 d . . . . .
H7 H 0.989395 0.579074 0.645393 0.043 Uiso 1 1 calc R . . . .
C8 C 0.84735(15) 0.64029(12) 0.70149(9) 0.0319(4) Uani 1 1 d . . . . .
C9 C 0.74828(15) 0.59777(12) 0.71274(9) 0.0305(4) Uani 1 1 d . . . . .
C10 C 0.56586(14) 0.61572(12) 0.74645(9) 0.0299(4) Uani 1 1 d . . . . .
C11 C 0.47400(14) 0.67059(12) 0.76468(9) 0.0299(4) Uani 1 1 d . . . . .
C12 C 0.47241(14) 0.77297(12) 0.77511(9) 0.0302(4) Uani 1 1 d . . . . .
C13 C 0.38988(15) 0.84671(13) 0.78370(10) 0.0371(4) Uani 1 1 d . . . . .
H13 H 0.318668 0.838656 0.788586 0.044 Uiso 1 1 calc R . . . .
C14 C 0.43477(15) 0.93271(13) 0.78348(10) 0.0363(4) Uani 1 1 d . . . . .
H14 H 0.399467 0.992748 0.787821 0.044 Uiso 1 1 calc R . . . .
C15 C 0.67681(15) 1.05473(12) 0.76272(9) 0.0305(4) Uani 1 1 d . . . . .
H15 H 0.657133 1.097650 0.728751 0.037 Uiso 1 1 calc R . . . .
C16 C 0.80066(15) 1.04010(12) 0.74880(9) 0.0321(4) Uani 1 1 d . . . . .
H16 H 0.836133 1.080585 0.710009 0.039 Uiso 1 1 calc R . . . .
C17 C 0.81956(16) 1.07647(13) 0.80957(10) 0.0358(4) Uani 1 1 d . . . . .
H17 H 0.826076 1.146098 0.799976 0.043 Uiso 1 1 calc R . . . .
C18 C 0.91213(17) 1.03862(15) 0.83398(11) 0.0416(5) Uani 1 1 d . . . . .
C19 C 0.89841(17) 0.95865(15) 0.87978(11) 0.0424(5) Uani 1 1 d . . . . .
C20 C 0.79790(16) 0.91061(14) 0.89655(9) 0.0360(4) Uani 1 1 d . . . . .
C21 C 0.70805(15) 0.96599(13) 0.88908(9) 0.0320(4) Uani 1 1 d . . . . .
C22 C 0.60824(15) 0.92695(13) 0.91176(9) 0.0324(4) Uani 1 1 d . . . . .
C23 C 0.60251(16) 0.82900(14) 0.93309(9) 0.0363(4) Uani 1 1 d . . . . .
H23 H 0.536460 0.802472 0.946925 0.044 Uiso 1 1 calc R . . . .
C24 C 0.69186(17) 0.76979(14) 0.93437(10) 0.0391(4) Uani 1 1 d . . . . .
C25 C 0.78825(17) 0.81344(14) 0.91823(10) 0.0400(4) Uani 1 1 d . . . . .
H25 H 0.848318 0.776372 0.922062 0.048 Uiso 1 1 calc R . . . .
C26 C 0.9780(2) 0.93043(18) 0.90956(13) 0.0553(6) Uani 1 1 d . . . . .
H26 H 0.968422 0.878925 0.941371 0.066 Uiso 1 1 calc R . . . .
C27 C 1.0709(2) 0.9787(2) 0.89202(16) 0.0684(8) Uani 1 1 d . . . . .
H27 H 1.123396 0.959597 0.912187 0.082 Uiso 1 1 calc R . . . .
C28 C 1.0860(2) 1.0550(2) 0.84464(16) 0.0681(8) Uani 1 1 d . . . . .
H28 H 1.149561 1.085836 0.831926 0.082 Uiso 1 1 calc R . . . .
C29 C 1.00631(19) 1.08580(17) 0.81604(14) 0.0545(6) Uani 1 1 d . . . . .
H29 H 1.015957 1.138086 0.784809 0.065 Uiso 1 1 calc R . . . .
C30 C 0.63800(15) 1.09809(12) 0.82880(9) 0.0326(4) Uani 1 1 d . . . . .
H30 H 0.641620 1.168066 0.820172 0.039 Uiso 1 1 calc R . . . .
C31 C 0.52832(16) 1.07657(13) 0.87038(9) 0.0329(4) Uani 1 1 d . . . . .
C32 C 0.51425(15) 0.99029(13) 0.91076(9) 0.0324(4) Uani 1 1 d . . . . .
C33 C 0.41236(16) 0.96981(14) 0.94938(9) 0.0378(4) Uani 1 1 d . . . . .
H33 H 0.402218 0.913638 0.977261 0.045 Uiso 1 1 calc R . . . .
C34 C 0.32645(17) 1.03204(16) 0.94663(10) 0.0417(5) Uani 1 1 d . . . . .
H34 H 0.258864 1.016860 0.971886 0.050 Uiso 1 1 calc R . . . .
C35 C 0.34090(17) 1.11686(15) 0.90638(11) 0.0432(5) Uani 1 1 d . . . . .
H35 H 0.283087 1.158646 0.904530 0.052 Uiso 1 1 calc R . . . .
C36 C 0.44195(17) 1.13949(14) 0.86873(10) 0.0397(4) Uani 1 1 d . . . . .
H36 H 0.451772 1.197082 0.842292 0.048 Uiso 1 1 calc R . . . .
C37 C 0.68460(18) 0.66063(15) 0.95248(11) 0.0481(5) Uani 1 1 d D . . . .
C38 C 0.6713(5) 0.6372(3) 1.0206(2) 0.0642(14) Uani 0.582(5) 1 d D U P A 1
H38A H 0.732450 0.655035 1.030919 0.096 Uiso 0.582(5) 1 calc GR . P A 1
H38B H 0.663299 0.569339 1.031546 0.096 Uiso 0.582(5) 1 calc GR . P A 1
H38C H 0.609367 0.671579 1.044265 0.096 Uiso 0.582(5) 1 calc GR . P A 1
C39 C 0.5907(4) 0.6231(3) 0.9326(2) 0.0528(11) Uani 0.582(5) 1 d D U P A 1
H39A H 0.524425 0.649149 0.957911 0.079 Uiso 0.582(5) 1 calc GR . P A 1
H39B H 0.592046 0.554252 0.939633 0.079 Uiso 0.582(5) 1 calc GR . P A 1
H39C H 0.598368 0.643198 0.888089 0.079 Uiso 0.582(5) 1 calc GR . P A 1
C40 C 0.7830(4) 0.6076(3) 0.9099(3) 0.0598(13) Uani 0.582(5) 1 d D U P A 1
H40A H 0.790170 0.629038 0.865597 0.090 Uiso 0.582(5) 1 calc GR . P A 1
H40B H 0.774145 0.539641 0.917260 0.090 Uiso 0.582(5) 1 calc GR . P A 1
H40C H 0.845461 0.621570 0.920438 0.090 Uiso 0.582(5) 1 calc GR . P A 1
C41 C 1.01876(14) 0.93069(12) 0.68504(9) 0.0314(4) Uani 1 1 d . . . . .
C42 C 1.10134(16) 0.90813(14) 0.71355(10) 0.0371(4) Uani 1 1 d . . . . .
C43 C 1.19493(17) 0.95634(16) 0.68844(11) 0.0439(5) Uani 1 1 d . . . . .
H43 H 1.249401 0.942051 0.707627 0.053 Uiso 1 1 calc R . . . .
C44 C 1.20951(17) 1.02477(15) 0.63591(11) 0.0426(5) Uani 1 1 d . . . . .
C45 C 1.12920(16) 1.04216(13) 0.60636(10) 0.0386(4) Uani 1 1 d . . . . .
H45 H 1.138589 1.086618 0.570288 0.046 Uiso 1 1 calc R . . . .
C46 C 1.03483(15) 0.99495(12) 0.62917(9) 0.0326(4) Uani 1 1 d . . . . .
C47 C 0.95511(17) 1.00882(14) 0.59106(10) 0.0397(4) Uani 1 1 d . . . . .
H47A H 0.942701 0.947797 0.579854 0.060 Uiso 1 1 calc GR . . . .
H47B H 0.982138 1.050964 0.552773 0.060 Uiso 1 1 calc GR . . . .
H47C H 0.889813 1.036521 0.616340 0.060 Uiso 1 1 calc GR . . . .
C48 C 1.09202(18) 0.83158(16) 0.76923(11) 0.0471(5) Uani 1 1 d . . . . .
H48A H 1.018795 0.826080 0.792875 0.071 Uiso 1 1 calc GR . . . .
H48B H 1.130892 0.848686 0.796718 0.071 Uiso 1 1 calc GR . . . .
H48C H 1.120449 0.771204 0.753569 0.071 Uiso 1 1 calc GR . . . .
C49 C 1.3110(2) 1.0775(2) 0.61067(14) 0.0616(7) Uani 1 1 d . . . . .
H49A H 1.344606 1.065145 0.567143 0.092 Uiso 1 1 calc GR . . . .
H49B H 1.357748 1.055606 0.636423 0.092 Uiso 1 1 calc GR . . . .
H49C H 1.295118 1.145272 0.612426 0.092 Uiso 1 1 calc GR . . . .
C50 C 0.71392(14) 0.50614(12) 0.69922(9) 0.0308(4) Uani 1 1 d . . . . .
H50 H 0.740797 0.496881 0.653670 0.037 Uiso 1 1 calc R . . . .
C51 C 0.58995(14) 0.51645(12) 0.72127(9) 0.0300(4) Uani 1 1 d . . . . .
H51 H 0.562245 0.515778 0.684458 0.036 Uiso 1 1 calc R . . . .
C52 C 0.55803(15) 0.42340(12) 0.76915(9) 0.0324(4) Uani 1 1 d . . . . .
H52 H 0.551508 0.439113 0.812450 0.039 Uiso 1 1 calc R . . . .
C53 C 0.45819(15) 0.37831(12) 0.77047(9) 0.0333(4) Uani 1 1 d . . . . .
C54 C 0.36407(17) 0.39592(13) 0.81688(10) 0.0393(4) Uani 1 1 d . . . . .
H54 H 0.362435 0.436828 0.847412 0.047 Uiso 1 1 calc R . . . .
C55 C 0.27238(17) 0.35339(15) 0.81840(11) 0.0435(5) Uani 1 1 d . . . . .
H55 H 0.209320 0.366692 0.849271 0.052 Uiso 1 1 calc R . . . .
C56 C 0.27497(17) 0.29113(15) 0.77387(11) 0.0436(5) Uani 1 1 d . . . . .
H56 H 0.213490 0.262632 0.774643 0.052 Uiso 1 1 calc R . . . .
C57 C 0.36903(16) 0.27112(14) 0.72807(10) 0.0398(4) Uani 1 1 d . . . . .
H57 H 0.370436 0.228384 0.698658 0.048 Uiso 1 1 calc R . . . .
C58 C 0.46193(15) 0.31442(13) 0.72554(9) 0.0336(4) Uani 1 1 d . . . . .
C59 C 0.56541(15) 0.28982(12) 0.68065(9) 0.0323(4) Uani 1 1 d . . . . .
C60 C 0.65802(15) 0.31015(12) 0.69487(9) 0.0308(4) Uani 1 1 d . . . . .
C61 C 0.75755(15) 0.28091(12) 0.65520(10) 0.0328(4) Uani 1 1 d . . . . .
C62 C 0.85401(15) 0.29919(12) 0.67229(10) 0.0361(4) Uani 1 1 d . . . . .
C63 C 0.84529(16) 0.36529(13) 0.71631(11) 0.0377(4) Uani 1 1 d . . . . .
C64 C 0.74043(15) 0.41597(12) 0.74236(10) 0.0337(4) Uani 1 1 d . . . . .
H64 H 0.737508 0.435661 0.784162 0.040 Uiso 1 1 calc R . . . .
C65 C 0.93360(18) 0.38621(15) 0.73345(13) 0.0481(5) Uani 1 1 d . . . . .
H65 H 0.926889 0.430175 0.762940 0.058 Uiso 1 1 calc R . . . .
C66 C 1.03115(19) 0.34216(16) 0.70699(15) 0.0578(7) Uani 1 1 d . . . . .
H66 H 1.090492 0.357535 0.717730 0.069 Uiso 1 1 calc R . . . .
C67 C 1.04036(18) 0.27534(16) 0.66459(14) 0.0534(6) Uani 1 1 d . . . . .
H67 H 1.105950 0.244732 0.647370 0.064 Uiso 1 1 calc R . . . .
C68 C 0.95297(17) 0.25325(14) 0.64736(12) 0.0445(5) Uani 1 1 d . . . . .
H68 H 0.960135 0.207495 0.618973 0.053 Uiso 1 1 calc R . . . .
C69 C 0.76182(15) 0.23554(13) 0.60142(10) 0.0349(4) Uani 1 1 d . . . . .
H69 H 0.827773 0.217240 0.575112 0.042 Uiso 1 1 calc R . . . .
C70 C 0.67122(15) 0.21648(13) 0.58548(10) 0.0351(4) Uani 1 1 d . . . . .
C71 C 0.57438(15) 0.24430(13) 0.62641(10) 0.0357(4) Uani 1 1 d . . . . .
H71 H 0.512693 0.231900 0.617106 0.043 Uiso 1 1 calc R . . . .
C72 C 0.67876(17) 0.16330(16) 0.52726(10) 0.0419(5) Uani 1 1 d . . . . .
C73 C 0.58149(19) 0.1851(2) 0.50252(12) 0.0582(6) Uani 1 1 d . . . . .
H73A H 0.519415 0.164632 0.535488 0.087 Uiso 1 1 calc GR . . . .
H73B H 0.589928 0.151324 0.465765 0.087 Uiso 1 1 calc GR . . . .
H73C H 0.574016 0.252902 0.490771 0.087 Uiso 1 1 calc GR . . . .
C74 C 0.6849(3) 0.05526(19) 0.54838(15) 0.0761(9) Uani 1 1 d . . . . .
H74A H 0.746310 0.039453 0.563368 0.114 Uiso 1 1 calc GR . . . .
H74B H 0.689732 0.020072 0.512745 0.114 Uiso 1 1 calc GR . . . .
H74C H 0.622394 0.038585 0.582262 0.114 Uiso 1 1 calc GR . . . .
C75 C 0.7759(2) 0.1900(2) 0.47208(14) 0.0694(8) Uani 1 1 d . . . . .
H75A H 0.773486 0.258164 0.460579 0.104 Uiso 1 1 calc GR . . . .
H75B H 0.776709 0.157577 0.435905 0.104 Uiso 1 1 calc GR . . . .
H75C H 0.838842 0.170935 0.484988 0.104 Uiso 1 1 calc GR . . . .
C76 C 0.36608(14) 0.63452(12) 0.77584(9) 0.0299(4) Uani 1 1 d . . . . .
C77 C 0.32582(16) 0.62061(13) 0.72514(10) 0.0359(4) Uani 1 1 d . . . . .
C78 C 0.22274(17) 0.59095(14) 0.73929(11) 0.0420(5) Uani 1 1 d . . . . .
H78 H 0.197093 0.579105 0.705848 0.050 Uiso 1 1 calc R . . . .
C79 C 0.15740(17) 0.57852(15) 0.80105(12) 0.0443(5) Uani 1 1 d . . . . .
C80 C 0.19739(16) 0.59513(14) 0.85033(11) 0.0414(5) Uani 1 1 d . . . . .
H80 H 0.153903 0.587826 0.892200 0.050 Uiso 1 1 calc R . . . .
C81 C 0.30038(16) 0.62234(13) 0.83916(10) 0.0348(4) Uani 1 1 d . . . . .
C82 C 0.34016(19) 0.63666(17) 0.89482(10) 0.0473(5) Uani 1 1 d . . . . .
H82A H 0.405567 0.599583 0.892010 0.071 Uiso 1 1 calc GR . . . .
H82B H 0.288592 0.616081 0.934128 0.071 Uiso 1 1 calc GR . . . .
H82C H 0.351719 0.703466 0.893869 0.071 Uiso 1 1 calc GR . . . .
C83 C 0.3889(2) 0.6413(2) 0.65681(11) 0.0554(6) Uani 1 1 d . . . . .
H83A H 0.438189 0.689445 0.653634 0.083 Uiso 1 1 calc GR . . . .
H83B H 0.342107 0.664117 0.631288 0.083 Uiso 1 1 calc GR . . . .
H83C H 0.427078 0.583597 0.641639 0.083 Uiso 1 1 calc GR . . . .
C84 C 0.0452(2) 0.5489(2) 0.81471(16) 0.0694(8) Uani 1 1 d . . . . .
H84A H 0.015492 0.578769 0.781530 0.104 Uiso 1 1 calc GR . . . .
H84B H 0.003644 0.568872 0.855193 0.104 Uiso 1 1 calc GR . . . .
H84C H 0.045075 0.480363 0.816114 0.104 Uiso 1 1 calc GR . . . .
C38A C 0.5802(5) 0.6387(5) 1.0056(4) 0.076(2) Uani 0.418(5) 1 d D U P A 2
H38D H 0.574528 0.675450 1.040674 0.113 Uiso 0.418(5) 1 calc GR . P A 2
H38E H 0.580540 0.571467 1.020437 0.113 Uiso 0.418(5) 1 calc GR . P A 2
H38F H 0.521007 0.655709 0.988687 0.113 Uiso 0.418(5) 1 calc GR . P A 2
C39A C 0.7009(9) 0.6120(4) 0.8950(3) 0.088(3) Uani 0.418(5) 1 d D U P A 2
H39D H 0.641713 0.627595 0.877783 0.132 Uiso 0.418(5) 1 calc GR . P A 2
H39E H 0.706952 0.543778 0.905707 0.132 Uiso 0.418(5) 1 calc GR . P A 2
H39F H 0.764633 0.632689 0.863645 0.132 Uiso 0.418(5) 1 calc GR . P A 2
C40A C 0.7699(5) 0.6208(5) 0.9883(3) 0.0620(19) Uani 0.418(5) 1 d D U P A 2
H40D H 0.838891 0.618952 0.957933 0.093 Uiso 0.418(5) 1 calc GR . P A 2
H40E H 0.753433 0.557213 1.008549 0.093 Uiso 0.418(5) 1 calc GR . P A 2
H40F H 0.769321 0.662173 1.020099 0.093 Uiso 0.418(5) 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 1.7772(15) . ?
Ni1 N2 1.8009(14) . ?
Ni1 N3 1.7828(16) . ?
Ni1 N4 1.8085(14) . ?
N1 C1 1.378(2) . ?
N1 C12 1.332(2) . ?
N2 C2 1.326(2) . ?
N2 C3 1.398(2) . ?
N3 C5 1.340(2) . ?
N3 C8 1.385(2) . ?
N4 C9 1.333(2) . ?
N4 C10 1.404(2) . ?
N5 C52 1.484(2) . ?
N5 C60 1.420(2) . ?
N5 C64 1.470(2) . ?
N6 C17 1.478(3) . ?
N6 C21 1.418(2) . ?
N6 C30 1.467(2) . ?
C1 C2 1.434(3) . ?
C1 C14 1.407(3) . ?
C2 C15 1.501(2) . ?
C3 C4 1.368(3) . ?
C3 C16 1.535(2) . ?
C4 C5 1.479(2) . ?
C4 C41 1.497(2) . ?
C5 C6 1.428(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.413(3) . ?
C8 C9 1.427(3) . ?
C9 C50 1.491(2) . ?
C10 C11 1.364(3) . ?
C10 C51 1.538(2) . ?
C11 C12 1.481(2) . ?
C11 C76 1.496(2) . ?
C12 C13 1.426(3) . ?
C13 C14 1.389(3) . ?
C15 C16 1.574(3) . ?
C15 C30 1.572(3) . ?
C16 C17 1.577(3) . ?
C17 C18 1.504(3) . ?
C18 C19 1.397(3) . ?
C18 C29 1.390(3) . ?
C19 C20 1.469(3) . ?
C19 C26 1.397(3) . ?
C20 C21 1.401(3) . ?
C20 C25 1.392(3) . ?
C21 C22 1.400(3) . ?
C22 C23 1.398(3) . ?
C22 C32 1.468(3) . ?
C23 C24 1.390(3) . ?
C24 C25 1.392(3) . ?
C24 C37 1.539(3) . ?
C26 C27 1.384(4) . ?
C27 C28 1.382(4) . ?
C28 C29 1.388(4) . ?
C30 C31 1.503(3) . ?
C31 C32 1.401(3) . ?
C31 C36 1.388(3) . ?
C32 C33 1.398(3) . ?
C33 C34 1.383(3) . ?
C34 C35 1.383(3) . ?
C35 C36 1.389(3) . ?
C37 C38 1.451(5) . ?
C37 C39 1.578(4) . ?
C37 C40 1.556(5) . ?
C37 C38A 1.550(6) . ?
C37 C39A 1.462(6) . ?
C37 C40A 1.580(5) . ?
C41 C42 1.403(3) . ?
C41 C46 1.403(3) . ?
C42 C43 1.394(3) . ?
C42 C48 1.507(3) . ?
C43 C44 1.384(3) . ?
C44 C45 1.386(3) . ?
C44 C49 1.512(3) . ?
C45 C46 1.392(3) . ?
C46 C47 1.510(3) . ?
C50 C51 1.566(3) . ?
C50 C64 1.562(2) . ?
C51 C52 1.576(2) . ?
C52 C53 1.502(3) . ?
C53 C54 1.385(3) . ?
C53 C58 1.402(3) . ?
C54 C55 1.385(3) . ?
C55 C56 1.382(3) . ?
C56 C57 1.385(3) . ?
C57 C58 1.399(3) . ?
C58 C59 1.477(3) . ?
C59 C60 1.406(3) . ?
C59 C71 1.391(3) . ?
C60 C61 1.409(3) . ?
C61 C62 1.478(3) . ?
C61 C69 1.394(3) . ?
C62 C63 1.396(3) . ?
C62 C68 1.398(3) . ?
C63 C64 1.492(3) . ?
C63 C65 1.388(3) . ?
C65 C66 1.378(3) . ?
C66 C67 1.376(4) . ?
C67 C68 1.384(3) . ?
C69 C70 1.395(3) . ?
C70 C71 1.389(3) . ?
C70 C72 1.533(3) . ?
C72 C73 1.528(3) . ?
C72 C74 1.533(3) . ?
C72 C75 1.523(3) . ?
C76 C77 1.405(3) . ?
C76 C81 1.407(3) . ?
C77 C78 1.393(3) . ?
C77 C83 1.495(3) . ?
C78 C79 1.378(3) . ?
C79 C80 1.385(3) . ?
C79 C84 1.507(3) . ?
C80 C81 1.388(3) . ?
C81 C82 1.503(3) . ?

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 N2 85.30(7) . . ?
N1 Ni1 N3 172.64(7) . . ?
N1 Ni1 N4 93.64(7) . . ?
N2 Ni1 N4 172.79(7) . . ?
N3 Ni1 N2 94.13(7) . . ?
N3 Ni1 N4 86.00(7) . . ?
C1 N1 Ni1 116.30(12) . . ?
C12 N1 Ni1 131.48(12) . . ?
C12 N1 C1 111.44(15) . . ?
C2 N2 Ni1 115.27(12) . . ?
C2 N2 C3 114.39(15) . . ?
C3 N2 Ni1 129.60(12) . . ?
C5 N3 Ni1 130.08(12) . . ?
C5 N3 C8 111.04(16) . . ?
C8 N3 Ni1 115.24(12) . . ?
C9 N4 Ni1 114.07(12) . . ?
C9 N4 C10 114.86(15) . . ?
C10 N4 Ni1 129.85(12) . . ?
C60 N5 C52 114.58(14) . . ?
C60 N5 C64 112.80(15) . . ?
C64 N5 C52 102.50(13) . . ?
C21 N6 C17 113.16(15) . . ?
C21 N6 C30 114.03(14) . . ?
C30 N6 C17 103.37(15) . . ?
N1 C1 C2 109.37(15) . . ?
N1 C1 C14 106.79(15) . . ?
C14 C1 C2 143.67(16) . . ?
N2 C2 C1 113.63(15) . . ?
N2 C2 C15 111.17(15) . . ?
C1 C2 C15 135.19(16) . . ?
N2 C3 C16 106.47(15) . . ?
C4 C3 N2 121.45(15) . . ?
C4 C3 C16 131.70(16) . . ?
C3 C4 C5 122.38(16) . . ?
C3 C4 C41 121.39(15) . . ?
C5 C4 C41 116.01(16) . . ?
N3 C5 C4 121.08(16) . . ?
N3 C5 C6 106.96(15) . . ?
C6 C5 C4 131.76(17) . . ?
C7 C6 C5 107.88(17) . . ?
C6 C7 C8 107.09(16) . . ?
N3 C8 C7 106.90(15) . . ?
N3 C8 C9 109.90(16) . . ?
C7 C8 C9 141.77(17) . . ?
N4 C9 C8 114.32(15) . . ?
N4 C9 C50 110.18(15) . . ?
C8 C9 C50 135.49(17) . . ?
N4 C10 C51 106.36(15) . . ?
C11 C10 N4 121.14(15) . . ?
C11 C10 C51 132.15(16) . . ?
C10 C11 C12 122.52(16) . . ?
C10 C11 C76 124.02(15) . . ?
C12 C11 C76 113.47(15) . . ?
N1 C12 C11 121.15(16) . . ?
N1 C12 C13 106.75(15) . . ?
C13 C12 C11 131.88(16) . . ?
C14 C13 C12 107.82(16) . . ?
C13 C14 C1 107.13(16) . . ?
C2 C15 C16 102.94(14) . . ?
C2 C15 C30 113.70(15) . . ?
C30 C15 C16 104.97(14) . . ?
C3 C16 C15 104.13(13) . . ?
C3 C16 C17 119.10(15) . . ?
C15 C16 C17 102.08(14) . . ?
N6 C17 C16 105.24(14) . . ?
N6 C17 C18 110.22(17) . . ?
C18 C17 C16 121.73(17) . . ?
C19 C18 C17 118.19(18) . . ?
C29 C18 C17 121.5(2) . . ?
C29 C18 C19 120.1(2) . . ?
C18 C19 C20 117.97(18) . . ?
C26 C19 C18 119.1(2) . . ?
C26 C19 C20 122.9(2) . . ?
C21 C20 C19 117.65(18) . . ?
C25 C20 C19 123.43(19) . . ?
C25 C20 C21 118.91(18) . . ?
C20 C21 N6 119.31(17) . . ?
C22 C21 N6 120.86(17) . . ?
C22 C21 C20 119.79(17) . . ?
C21 C22 C32 118.51(16) . . ?
C23 C22 C21 118.62(18) . . ?
C23 C22 C32 122.85(18) . . ?
C24 C23 C22 122.43(19) . . ?
C23 C24 C25 117.11(18) . . ?
C23 C24 C37 121.42(19) . . ?
C25 C24 C37 121.48(18) . . ?
C20 C25 C24 122.32(19) . . ?
C27 C26 C19 120.4(3) . . ?
C28 C27 C26 120.2(2) . . ?
C27 C28 C29 120.0(2) . . ?
C28 C29 C18 120.1(3) . . ?
N6 C30 C15 103.80(14) . . ?
N6 C30 C31 111.84(16) . . ?
C31 C30 C15 117.44(15) . . ?
C32 C31 C30 118.49(17) . . ?
C36 C31 C30 121.40(17) . . ?
C36 C31 C32 120.11(19) . . ?
C31 C32 C22 118.13(17) . . ?
C33 C32 C22 123.14(17) . . ?
C33 C32 C31 118.71(18) . . ?
C34 C33 C32 120.83(19) . . ?
C33 C34 C35 120.1(2) . . ?
C34 C35 C36 119.88(19) . . ?
C31 C36 C35 120.34(19) . . ?
C24 C37 C39 110.4(2) . . ?
C24 C37 C40 109.5(2) . . ?
C24 C37 C38A 110.1(3) . . ?
C24 C37 C40A 110.4(3) . . ?
C38 C37 C24 110.4(2) . . ?
C38 C37 C39 110.8(3) . . ?
C38 C37 C40 113.3(3) . . ?
C40 C37 C39 102.2(3) . . ?
C38A C37 C40A 101.1(4) . . ?
C39A C37 C24 110.0(3) . . ?
C39A C37 C38A 115.0(5) . . ?
C39A C37 C40A 109.9(5) . . ?
C42 C41 C4 120.71(17) . . ?
C46 C41 C4 119.54(17) . . ?
C46 C41 C42 119.67(17) . . ?
C41 C42 C48 121.56(18) . . ?
C43 C42 C41 118.81(19) . . ?
C43 C42 C48 119.61(19) . . ?
C44 C43 C42 122.2(2) . . ?
C43 C44 C45 118.03(18) . . ?
C43 C44 C49 121.0(2) . . ?
C45 C44 C49 121.0(2) . . ?
C44 C45 C46 121.85(19) . . ?
C41 C46 C47 121.27(17) . . ?
C45 C46 C41 119.17(18) . . ?
C45 C46 C47 119.43(18) . . ?
C9 C50 C51 104.39(14) . . ?
C9 C50 C64 113.83(15) . . ?
C64 C50 C51 103.65(14) . . ?
C10 C51 C50 103.92(13) . . ?
C10 C51 C52 119.52(15) . . ?
C50 C51 C52 103.30(14) . . ?
N5 C52 C51 104.05(15) . . ?
N5 C52 C53 110.73(14) . . ?
C53 C52 C51 117.42(15) . . ?
C54 C53 C52 120.99(17) . . ?
C54 C53 C58 119.82(18) . . ?
C58 C53 C52 119.13(17) . . ?
C55 C54 C53 120.86(19) . . ?
C56 C55 C54 119.7(2) . . ?
C55 C56 C57 120.06(19) . . ?
C56 C57 C58 120.79(19) . . ?
C53 C58 C59 118.59(17) . . ?
C57 C58 C53 118.70(18) . . ?
C57 C58 C59 122.53(17) . . ?
C60 C59 C58 118.42(17) . . ?
C71 C59 C58 122.43(17) . . ?
C71 C59 C60 119.11(18) . . ?
C59 C60 N5 120.26(17) . . ?
C59 C60 C61 119.33(17) . . ?
C61 C60 N5 120.34(16) . . ?
C60 C61 C62 118.70(17) . . ?
C69 C61 C60 119.07(17) . . ?
C69 C61 C62 122.23(18) . . ?
C63 C62 C61 118.05(18) . . ?
C63 C62 C68 118.30(18) . . ?
C68 C62 C61 123.64(18) . . ?
C62 C63 C64 118.71(17) . . ?
C65 C63 C62 120.5(2) . . ?
C65 C63 C64 120.73(18) . . ?
N5 C64 C50 102.67(14) . . ?
N5 C64 C63 112.65(14) . . ?
C63 C64 C50 115.50(17) . . ?
C66 C65 C63 120.3(2) . . ?
C67 C66 C65 119.7(2) . . ?
C66 C67 C68 120.6(2) . . ?
C67 C68 C62 120.5(2) . . ?
C61 C69 C70 122.69(18) . . ?
C69 C70 C72 121.26(18) . . ?
C71 C70 C69 116.71(18) . . ?
C71 C70 C72 121.97(17) . . ?
C70 C71 C59 123.05(17) . . ?
C73 C72 C70 112.16(18) . . ?
C73 C72 C74 107.8(2) . . ?
C74 C72 C70 107.66(18) . . ?
C75 C72 C70 111.59(18) . . ?
C75 C72 C73 107.7(2) . . ?
C75 C72 C74 109.9(2) . . ?
C77 C76 C11 122.12(17) . . ?
C77 C76 C81 119.51(17) . . ?
C81 C76 C11 118.13(16) . . ?
C76 C77 C83 121.58(18) . . ?
C78 C77 C76 118.79(19) . . ?
C78 C77 C83 119.57(18) . . ?
C79 C78 C77 122.37(19) . . ?
C78 C79 C80 118.04(19) . . ?
C78 C79 C84 121.2(2) . . ?
C80 C79 C84 120.8(2) . . ?
C79 C80 C81 122.0(2) . . ?
C76 C81 C82 121.27(18) . . ?
C80 C81 C76 119.18(18) . . ?
C80 C81 C82 119.54(19) . . ?

_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 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.811
####################################################################### 
# 
# 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_ov_2os294_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2116822'
loop_
_audit_author_name
_audit_author_address
'Sebastian Koniarz'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_audit_creation_date             2021-05-27
_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        ?
_chemical_formula_moiety         'C84 H68 N6 Ni'
_chemical_formula_sum            'C84 H68 N6 Ni'
_chemical_formula_weight         1220.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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                   14.1056(3)
_cell_length_b                   16.2881(4)
_cell_length_c                   16.8703(3)
_cell_angle_alpha                68.754(2)
_cell_angle_beta                 68.962(2)
_cell_angle_gamma                83.788(2)
_cell_volume                     3370.70(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19233
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.7130
_cell_measurement_theta_min      2.9070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.75a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -6 -8 0.0194
2 -9 -6 0.0147
-1 -10 -8 0.0209
-5 -8 -9 0.0302
-3 -8 -10 0.0183
9 3 3 0.0282
-2 6 8 0.0155
6 -7 -2 0.0221
-5 5 -6 0.0368
5 -8 -3 0.0221
1 -1 -10 0.0290
1 8 -3 0.0329
1 -10 -5 0.0194
4 5 -4 0.0320
-2 6 8 0.0155
-8 0 -7 0.0445

_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.035
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
2.2202 -6.4297 -8.3210 -0.0078 0.0079 0.9999
1.7657 -9.0988 -6.4279 -0.1977 0.3505 0.9154
-1.3774 -9.6761 -7.6426 -0.5103 0.2366 0.8268
-5.2471 -7.5784 -9.2712 -0.7603 -0.1463 0.6329
-2.7421 -7.8035 -9.8141 -0.5278 -0.1040 0.8430
8.8920 2.6662 2.5535 0.9428 0.1750 0.2837
-2.1604 6.3375 8.4114 0.0081 0.0075 -0.9999
5.9432 -6.8186 -2.3812 0.2642 0.5461 0.7950
-4.7265 5.3532 -6.1758 -0.1286 -0.9917 -0.0092
4.6809 -8.2196 -2.8171 0.0825 0.6011 0.7949
0.5242 -0.7157 -9.5769 0.1163 -0.5960 0.7945
0.5947 8.2218 -3.0021 0.4789 -0.8778 -0.0090
1.4915 -9.9326 -4.8589 -0.2798 0.5226 0.8054
3.9766 5.0639 -4.3026 0.6630 -0.6233 0.4148
-2.3314 6.2625 8.3019 -0.0105 0.0019 -0.9999
-8.2091 0.3461 -7.1138 -0.6869 -0.7267 0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60317
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        62.492
_diffrn_reflns_theta_max         62.492
_diffrn_reflns_theta_min         2.912
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  55.00   0.50    5.00    --   59.45 -98.00-113.00   68
  2  ω    -46.00 -20.00   0.50    5.00    --  -61.22  98.00  -7.00   52
  3  ω     52.00  87.00   0.50    5.00    --   73.94 -98.00-113.00   70
  4  ω    -88.00 -36.00   0.50    5.00    --  -75.17  98.00  -7.00  104
  5  ω     41.00  66.00   0.50    5.00    --   79.20 -98.00-113.00   50
  6  ω     67.00 108.00   0.50    5.00    --   59.45  30.00-150.00   82
  7  ω     23.00  58.00   0.50    5.00    --   59.45 -95.00  90.00   70
  8  ω     61.00  86.00   0.50    5.00    --   59.45  30.00   0.00   50
  9  ω     10.00  37.00   0.50    5.00    --   59.45 -30.00  90.00   54
 10  ω     29.00  57.00   0.50    5.00    --   59.45 -95.00 -30.00   56
 11  ω     20.00  63.00   0.50    5.00    --   59.45 -95.00 150.00   86
 12  ω     10.00  37.00   0.50    5.00    --   59.45 -30.00  60.00   54
 13  ω     70.00 105.00   0.50    5.00    --   73.94-126.00 120.00   70
 14  ω     28.00  54.00   0.50    5.00    --   73.94-126.00 120.00   52
 15  ω   -119.00 -76.00   0.50    5.00    --  -74.81-126.00 -90.00   86
 16  ω   -103.00 -76.00   0.50    5.00    --  -74.81-126.00-180.00   54
 17  ω   -122.00 -78.00   0.50    5.00    --  -75.17 -30.00-120.00   88
 18  ω   -105.00 -29.00   0.50    5.00    --  -75.17 126.00 150.00  152
 19  ω   -124.00 -76.00   0.50    5.00    --  -75.17 -30.00 -30.00   96
 20  ω   -109.00 -77.00   0.50    5.00    --  -75.17 -30.00 -90.00   64
 21  ω     78.00 103.00   0.50    5.00    --   79.20 126.00 150.00   50
 22  ω     41.00  70.00   0.50    5.00    --   79.20 -95.00 -90.00   58
 23  ω     94.00 124.00   0.50    5.00    --   79.20 126.00-150.00   60
 24  ω     58.00  84.00   0.50    5.00    --   79.20-126.00-150.00   52
 25  ω     42.00  67.00   0.50    5.00    --   79.20 -95.00 -60.00   50
 26  ω     40.00  78.00   0.50    5.00    --   79.20 -95.00-150.00   76
 27  ω     54.00  80.00   0.50    5.00    --   79.20-126.00-120.00   52
 28  ω     39.00  73.00   0.50    5.00    --   79.20 -95.00  90.00   68
 29  ω     50.00  76.00   0.50    5.00    --   79.20-126.00 120.00   52
 30  ω     39.00  88.00   0.50    5.00    --   79.20 -95.00  60.00   98
 31  ω   -115.00 -90.00   0.50    5.00    --  -79.25 -78.00-119.73   50
 32  ω   -109.00 -65.00   0.50    5.00    --  -79.25 123.00   3.90   88
 33  ω     39.00  96.00   0.50    5.00    --   83.00-129.00 161.01  114
 34  ω     38.00  70.00   0.50    5.00    --   83.00-131.00 149.16   64
 35  ω     42.00  93.00   0.50    5.00    --   83.00-103.00 -64.74  102
 36  ω     73.00  99.00   0.50    5.00    --   83.00-123.00  45.78   52
 37  ω     37.00  92.00   0.50    5.00    --   83.00-119.00 -17.63  110
 38  ω     44.00  69.00   0.50    5.00    --   83.00-123.00  45.78   50
 39  ω     65.00 124.00   0.50    5.00    --   83.00  23.00 -73.80  118
 40  ω     64.00 124.00   0.50    5.00    --   83.00   7.00-152.94  120
 41  ω     66.00 111.00   0.50    5.00    --   83.00  23.00  -5.50   90
 42  ω     40.00 107.00   0.50    5.00    --   83.00-112.00-155.59  134
 43  ω     75.00 117.00   0.50    5.00    --   83.00-132.00  36.16   84
 44  ω     44.00  70.00   0.50    5.00    --   83.00 -59.00 -26.90   52
 45  ω     89.00 119.00   0.50    5.00    --   83.00-134.00 -35.98   60
 46  ω     80.00 109.00   0.50    5.00    --   83.00-116.00-101.43   58
 47  ω     92.00 128.00   0.50    5.00    --   83.00   8.00 -30.13   72
 48  ω     51.00  76.00   0.50    5.00    --   83.00-134.00 -35.98   50
 49  ω     37.00  76.00   0.50    5.00    --   83.00-116.00-101.43   78
 50  ω     84.00 109.00   0.50    5.00    --   83.00  88.00-154.12   50
 51  ω     57.00 122.00   0.50    5.00    --   83.00-139.00 145.42  130
 52  ω     41.00  90.00   0.50    5.00    --   83.00-118.00 166.89   98
 53  ω     54.00  87.00   0.50    5.00    --   83.00   8.00 -30.13   66
 54  ω     94.00 123.00   0.50    5.00    --   83.00  50.00  -5.69   58
 55  ω     62.00 105.00   0.50    5.00    --   83.00   9.00 125.22   86
 56  ω     47.00  75.00   0.50    5.00    --   83.00 -85.00 -36.46   56
 57  ω     82.00 108.00   0.50    5.00    --   83.00-120.00  62.06   52
 58  ω     41.00  89.00   0.50    5.00    --   83.00-102.00  47.39   96
 59  ω     50.00  75.00   0.50    5.00    --   83.00 -97.00-107.18   50
 60  ω     67.00 130.00   0.50    5.00    --   83.00-151.00-143.06  126
 61  ω     86.00 111.00   0.50    5.00    --   83.00  14.00  57.78   50
 62  ω     53.00  79.00   0.50    5.00    --   83.00  14.00  57.78   52
 63  ω     93.00 119.00   0.50    5.00    --   83.00  68.00  43.01   52
 64  ω    106.00 131.00   0.50    5.00    --   83.00  20.00-147.35   50
 65  ω     72.00 122.00   0.50    5.00    --   83.00  -1.00 -93.95  100
 66  ω     71.00  97.00   0.50    5.00    --   83.00  20.00-147.35   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0947884000
_diffrn_orient_matrix_UB_12      0.0475501000
_diffrn_orient_matrix_UB_13      -0.0105115000
_diffrn_orient_matrix_UB_21      0.0245478000
_diffrn_orient_matrix_UB_22      -0.0830637000
_diffrn_orient_matrix_UB_23      0.0697857000
_diffrn_orient_matrix_UB_31      0.0641408000
_diffrn_orient_matrix_UB_32      -0.0338224000
_diffrn_orient_matrix_UB_33      -0.0769213000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7938
_reflns_number_total             10751
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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       'CrysAlisPro 1.171.41.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.75a (Rigaku OD, 2020)'
_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    ?
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         10751
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1161P)²+3.1588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.1966
_refine_special_details          SQUEEZE
_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
 C125-C124 \\sim C126-C124 \\sim C130-C124 \\sim C129-C124 \\sim C128-C124
\\sim C127-C124
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C125 \\sim C130 \\sim C129 \\sim C127 \\sim C126 \\sim C128: within 1.5A with
sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C125) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C127) \\sim Ueq,
Uanis(C128) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(C129)=Sof(H12G)=Sof(H12H)=Sof(H12I)=Sof(C125)=Sof(H12J)=Sof(H12K)=
 Sof(H12L)=Sof(C127)=Sof(H12M)=Sof(H12N)=Sof(H12O)=1-FVAR(1)
 Sof(C128)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C126)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C111(H111), C11(H11), C12(H12), C137(H137)
5.b Aromatic/amide H refined with riding coordinates:
 C53(H53), C31(H31), C123(H123), C17(H17), C23(H23), C55(H55), C153(H153),
 C33(H33), C40(H40), C39(H39), C26(H26), C42(H42), C116(H116), C24(H24),
 C113(H113), C41(H41), C25(H25), C121(H121), C155(H155), C16(H16), C114(H114),
 C115(H115), C135(H135), C134(H134), C132(H132), C133(H133)
5.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C59(H59A,H59B,H59C), C157(H15A,H15B,H15C), C57(H57A,H57B,
 H57C), C35(H35A,H35B,H35C), C159(H15D,H15E,H15F), C58(H58A,H58B,H58C),
 C158(H15G,H15H,H15I), C37(H37A,H37B,H37C), C128(H12A,H12B,H12C), C126(H12D,
 H12E,H12F), C130(H13A,H13B,H13C), C129(H12G,H12H,H12I), C125(H12J,H12K,H12L),
 C127(H12M,H12N,H12O)
;
_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 0.70144(5) 0.64498(4) 0.24681(4) 0.02879(18) Uani 1 1 d . . . . .
N21 N 0.7843(2) 0.5689(2) 0.2009(2) 0.0270(7) Uani 1 1 d . . . . .
N20 N 0.9556(2) 0.3915(2) 0.07461(19) 0.0256(7) Uani 1 1 d . . . . .
N22 N 0.7560(2) 0.6324(2) 0.3313(2) 0.0285(7) Uani 1 1 d . . . . .
N24 N 0.6375(2) 0.6472(2) 0.1720(2) 0.0290(7) Uani 1 1 d . . . . .
N110 N 0.4939(2) 0.9177(2) 0.3919(2) 0.0307(7) Uani 1 1 d . . . . .
N23 N 0.6113(2) 0.7149(2) 0.2983(2) 0.0315(7) Uani 1 1 d . . . . .
C32 C 1.1160(3) 0.2046(2) -0.0370(3) 0.0286(8) Uani 1 1 d . . . . .
C21 C 0.8693(3) 0.4326(2) 0.0593(2) 0.0258(8) Uani 1 1 d . . . . .
C2 C 0.8340(3) 0.4817(2) 0.1163(2) 0.0249(8) Uani 1 1 d . . . . .
C151 C 0.3851(3) 0.7600(2) 0.2191(2) 0.0265(8) Uani 1 1 d . . . . .
C56 C 0.8652(3) 0.3468(3) 0.3993(2) 0.0288(8) Uani 1 1 d . . . . .
C9 C 0.7020(3) 0.6683(3) 0.3965(3) 0.0307(9) Uani 1 1 d . . . . .
C30 C 1.0966(3) 0.2935(2) 0.0571(2) 0.0260(8) Uani 1 1 d . . . . .
C18 C 0.6745(3) 0.5947(2) 0.1198(2) 0.0274(8) Uani 1 1 d . . . . .
C3 C 0.8985(3) 0.4664(2) 0.1691(2) 0.0253(8) Uani 1 1 d . . . . .
C44 C 0.9766(3) 0.4129(2) 0.1397(2) 0.0255(8) Uani 1 1 d . . . . .
C156 C 0.2987(3) 0.7164(3) 0.2909(3) 0.0296(8) Uani 1 1 d . . . . .
C29 C 1.0120(3) 0.3332(2) 0.0336(2) 0.0272(8) Uani 1 1 d . . . . .
C6 C 0.8144(3) 0.5664(2) 0.3638(2) 0.0267(8) Uani 1 1 d . . . . .
C53 C 1.0263(3) 0.3643(3) 0.4490(2) 0.0311(9) Uani 1 1 d . . . . .
H53 H 1.081332 0.370232 0.466596 0.037 Uiso 1 1 calc R . . . .
C4 C 0.8586(3) 0.5154(2) 0.2317(2) 0.0256(8) Uani 1 1 d . . . . .
C28 C 0.9807(3) 0.3122(3) -0.0272(2) 0.0284(8) Uani 1 1 d . . . . .
C152 C 0.3748(3) 0.8255(3) 0.1411(3) 0.0302(8) Uani 1 1 d . . . . .
C54 C 0.9830(3) 0.2828(3) 0.4792(3) 0.0326(9) Uani 1 1 d . . . . .
C22 C 0.8340(3) 0.4112(2) -0.0018(2) 0.0254(8) Uani 1 1 d . . . . .
C27 C 0.8900(3) 0.3544(2) -0.0471(2) 0.0275(8) Uani 1 1 d . . . . .
C19 C 0.7622(3) 0.5477(2) 0.1387(2) 0.0260(8) Uani 1 1 d . . . . .
C118 C 0.4071(3) 0.8918(2) 0.5529(3) 0.0296(8) Uani 1 1 d . . . . .
C31 C 1.1462(3) 0.2304(3) 0.0206(3) 0.0311(9) Uani 1 1 d . . . . .
H31 H 1.203555 0.203380 0.035741 0.037 Uiso 1 1 calc R . . . .
C112 C 0.5868(3) 0.8536(2) 0.4983(3) 0.0284(8) Uani 1 1 d . . . . .
C123 C 0.3173(3) 0.8898(3) 0.6249(3) 0.0349(9) Uani 1 1 d . . . . .
H123 H 0.320408 0.875023 0.683743 0.042 Uiso 1 1 calc R . . . .
C10 C 0.6183(3) 0.7163(3) 0.3744(3) 0.0322(9) Uani 1 1 d . . . . .
C14 C 0.4884(3) 0.7330(2) 0.2248(2) 0.0274(8) Uani 1 1 d . . . . .
C36 C 1.2769(3) 0.1202(3) -0.0770(3) 0.0353(9) Uani 1 1 d . . . . .
H36A H 1.311047 0.176240 -0.120599 0.053 Uiso 1 1 calc GR . . . .
H36B H 1.306596 0.072509 -0.099993 0.053 Uiso 1 1 calc GR . . . .
H36C H 1.285565 0.108607 -0.018861 0.053 Uiso 1 1 calc GR . . . .
C17 C 0.6041(3) 0.6003(3) 0.0769(3) 0.0349(9) Uani 1 1 d . . . . .
H17 H 0.608774 0.572096 0.035323 0.042 Uiso 1 1 calc R . . . .
C59 C 0.7720(3) 0.3334(3) 0.3797(3) 0.0349(9) Uani 1 1 d . . . . .
H59A H 0.792695 0.333256 0.317728 0.052 Uiso 1 1 calc GR . . . .
H59B H 0.724855 0.381315 0.386164 0.052 Uiso 1 1 calc GR . . . .
H59C H 0.738251 0.276922 0.422567 0.052 Uiso 1 1 calc GR . . . .
C23 C 0.7430(3) 0.4446(3) -0.0141(3) 0.0321(9) Uani 1 1 d . . . . .
H23 H 0.704257 0.481099 0.018441 0.038 Uiso 1 1 calc R . . . .
C55 C 0.9009(3) 0.2751(3) 0.4550(3) 0.0335(9) Uani 1 1 d . . . . .
H55 H 0.868441 0.219038 0.477254 0.040 Uiso 1 1 calc R . . . .
C154 C 0.1904(3) 0.8086(3) 0.2116(3) 0.0330(9) Uani 1 1 d . . . . .
C153 C 0.2767(3) 0.8481(3) 0.1391(3) 0.0317(9) Uani 1 1 d . . . . .
H153 H 0.269054 0.892027 0.086507 0.038 Uiso 1 1 calc R . . . .
C34 C 1.1639(3) 0.1253(3) -0.0640(3) 0.0331(9) Uani 1 1 d . . . . .
C7 C 0.8036(3) 0.5645(3) 0.4517(3) 0.0292(8) Uani 1 1 d . . . . .
C33 C 1.0347(3) 0.2483(2) -0.0617(2) 0.0287(8) Uani 1 1 d . . . . .
H33 H 1.015211 0.233991 -0.103590 0.034 Uiso 1 1 calc R . . . .
C157 C 0.4651(3) 0.8708(3) 0.0601(3) 0.0362(9) Uani 1 1 d . . . . .
H15A H 0.488774 0.835319 0.020938 0.054 Uiso 1 1 calc GR . . . .
H15B H 0.519745 0.877843 0.080411 0.054 Uiso 1 1 calc GR . . . .
H15C H 0.445743 0.928919 0.026294 0.054 Uiso 1 1 calc GR . . . .
C38 C 1.1289(3) 0.3211(2) 0.1174(2) 0.0275(8) Uani 1 1 d . . . . .
C51 C 0.9123(3) 0.4300(2) 0.3671(2) 0.0245(8) Uani 1 1 d . . . . .
C5 C 0.8675(3) 0.5091(2) 0.3126(2) 0.0266(8) Uani 1 1 d . . . . .
C119 C 0.4028(3) 0.9120(2) 0.4664(3) 0.0294(8) Uani 1 1 d . . . . .
C122 C 0.2232(3) 0.9087(3) 0.6131(3) 0.0404(10) Uani 1 1 d . . . . .
C52 C 0.9935(3) 0.4395(2) 0.3934(2) 0.0270(8) Uani 1 1 d . . . . .
C40 C 1.2466(3) 0.3184(3) 0.1929(3) 0.0353(9) Uani 1 1 d . . . . .
H40 H 1.305055 0.294667 0.207847 0.042 Uiso 1 1 calc R . . . .
C57 C 1.0479(3) 0.5258(3) 0.3610(3) 0.0317(9) Uani 1 1 d . . . . .
H57A H 1.025378 0.569000 0.313622 0.048 Uiso 1 1 calc GR . . . .
H57B H 1.121241 0.518162 0.336356 0.048 Uiso 1 1 calc GR . . . .
H57C H 1.032547 0.546732 0.411782 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.5474(3) 0.6816(2) 0.1675(2) 0.0274(8) Uani 1 1 d . . . . .
C111 C 0.5709(3) 0.8554(2) 0.4155(3) 0.0295(8) Uani 1 1 d . . . . .
H111 H 0.636754 0.873736 0.363924 0.035 Uiso 1 1 calc R . . . .
C120 C 0.3090(3) 0.9331(2) 0.4518(3) 0.0317(9) Uani 1 1 d . . . . .
C11 C 0.5338(3) 0.7673(3) 0.4182(3) 0.0302(8) Uani 1 1 d . . . . .
H11 H 0.492437 0.730194 0.481105 0.036 Uiso 1 1 calc R . . . .
C43 C 1.0698(3) 0.3816(2) 0.1569(2) 0.0267(8) Uani 1 1 d . . . . .
C39 C 1.2175(3) 0.2909(3) 0.1371(3) 0.0309(9) Uani 1 1 d . . . . .
H39 H 1.258347 0.250411 0.111253 0.037 Uiso 1 1 calc R . . . .
C26 C 0.8532(3) 0.3371(3) -0.1061(3) 0.0322(9) Uani 1 1 d . . . . .
H26 H 0.890524 0.299885 -0.138227 0.039 Uiso 1 1 calc R . . . .
C42 C 1.1047(3) 0.4135(3) 0.2078(2) 0.0308(9) Uani 1 1 d . . . . .
H42 H 1.068608 0.458404 0.229197 0.037 Uiso 1 1 calc R . . . .
C116 C 0.5221(3) 0.8707(3) 0.6437(3) 0.0323(9) Uani 1 1 d . . . . .
H116 H 0.468649 0.885709 0.689397 0.039 Uiso 1 1 calc R . . . .
C13 C 0.5204(3) 0.7493(2) 0.2851(3) 0.0293(8) Uani 1 1 d . . . . .
C24 C 0.7083(3) 0.4259(3) -0.0721(3) 0.0346(9) Uani 1 1 d . . . . .
H24 H 0.646324 0.449617 -0.079911 0.042 Uiso 1 1 calc R . . . .
C113 C 0.6814(3) 0.8329(3) 0.5086(3) 0.0318(9) Uani 1 1 d . . . . .
H113 H 0.736601 0.821552 0.461544 0.038 Uiso 1 1 calc R . . . .
C8 C 0.7339(3) 0.6276(3) 0.4719(3) 0.0321(9) Uani 1 1 d . . . . .
C41 C 1.1908(3) 0.3810(3) 0.2276(3) 0.0348(9) Uani 1 1 d . . . . .
H41 H 1.211999 0.401205 0.264972 0.042 Uiso 1 1 calc R . . . .
C25 C 0.7642(3) 0.3723(3) -0.1192(3) 0.0323(9) Uani 1 1 d . . . . .
H25 H 0.741368 0.359807 -0.160346 0.039 Uiso 1 1 calc R . . . .
C121 C 0.2230(3) 0.9306(3) 0.5260(3) 0.0379(10) Uani 1 1 d . . . . .
H121 H 0.159932 0.944782 0.516345 0.045 Uiso 1 1 calc R . . . .
C117 C 0.5061(3) 0.8715(2) 0.5666(2) 0.0282(8) Uani 1 1 d . . . . .
C12 C 0.4702(3) 0.7952(2) 0.3538(2) 0.0284(8) Uani 1 1 d . . . . .
H12 H 0.397615 0.775197 0.388187 0.034 Uiso 1 1 calc R . . . .
C155 C 0.2021(3) 0.7425(3) 0.2862(3) 0.0336(9) Uani 1 1 d . . . . .
H155 H 0.143419 0.713957 0.335653 0.040 Uiso 1 1 calc R . . . .
C131 C 0.3086(3) 0.9620(3) 0.3593(3) 0.0370(10) Uani 1 1 d . . . . .
C16 C 0.5266(3) 0.6539(3) 0.1057(3) 0.0355(9) Uani 1 1 d . . . . .
H16 H 0.469172 0.669299 0.086827 0.043 Uiso 1 1 calc R . . . .
C114 C 0.6948(3) 0.8289(3) 0.5874(3) 0.0365(9) Uani 1 1 d . . . . .
H114 H 0.758499 0.812846 0.595270 0.044 Uiso 1 1 calc R . . . .
C35 C 1.1533(3) 0.1280(3) -0.1516(3) 0.0461(12) Uani 1 1 d . . . . .
H35A H 1.081138 0.124092 -0.142864 0.069 Uiso 1 1 calc GR . . . .
H35B H 1.188720 0.078357 -0.168241 0.069 Uiso 1 1 calc GR . . . .
H35C H 1.183036 0.183471 -0.200034 0.069 Uiso 1 1 calc GR . . . .
C137 C 0.4803(3) 0.8981(3) 0.3183(3) 0.0307(9) Uani 1 1 d . . . . .
H137 H 0.544360 0.916201 0.264704 0.037 Uiso 1 1 calc R . . . .
C159 C 0.3042(3) 0.6392(3) 0.3715(3) 0.0389(10) Uani 1 1 d . . . . .
H15D H 0.335228 0.589754 0.352061 0.058 Uiso 1 1 calc GR . . . .
H15E H 0.235538 0.621794 0.415519 0.058 Uiso 1 1 calc GR . . . .
H15F H 0.345464 0.655668 0.399688 0.058 Uiso 1 1 calc GR . . . .
C58 C 1.0205(3) 0.2015(3) 0.5389(3) 0.0441(11) Uani 1 1 d . . . . .
H58A H 1.057166 0.164631 0.503209 0.066 Uiso 1 1 calc GR . . . .
H58B H 0.962384 0.167851 0.589763 0.066 Uiso 1 1 calc GR . . . .
H58C H 1.066197 0.219490 0.562111 0.066 Uiso 1 1 calc GR . . . .
C124 C 0.1258(3) 0.9049(3) 0.6935(3) 0.0471(11) Uani 1 1 d D . . . .
C115 C 0.6156(3) 0.8482(3) 0.6540(3) 0.0340(9) Uani 1 1 d . . . . .
H115 H 0.625135 0.846003 0.707640 0.041 Uiso 1 1 calc R . . . .
C135 C 0.4042(4) 0.9876(3) 0.2012(3) 0.0452(11) Uani 1 1 d . . . . .
H135 H 0.464932 0.981210 0.155576 0.054 Uiso 1 1 calc R . . . .
C158 C 0.0854(3) 0.8373(3) 0.2097(3) 0.0424(10) Uani 1 1 d . . . . .
H15G H 0.063262 0.883316 0.236724 0.064 Uiso 1 1 calc GR . . . .
H15H H 0.037811 0.786751 0.244385 0.064 Uiso 1 1 calc GR . . . .
H15I H 0.087151 0.860560 0.146892 0.064 Uiso 1 1 calc GR . . . .
C136 C 0.3952(3) 0.9501(3) 0.2910(3) 0.0360(9) Uani 1 1 d . . . . .
C134 C 0.3246(4) 1.0348(3) 0.1770(3) 0.0549(13) Uani 1 1 d . . . . .
H134 H 0.330672 1.060325 0.114963 0.066 Uiso 1 1 calc R . . . .
C37 C 1.1108(4) 0.0425(3) 0.0146(4) 0.0529(12) Uani 1 1 d . . . . .
H37A H 1.122790 0.039575 0.069344 0.079 Uiso 1 1 calc GR . . . .
H37B H 1.138097 -0.009839 -0.000739 0.079 Uiso 1 1 calc GR . . . .
H37C H 1.037680 0.044921 0.025582 0.079 Uiso 1 1 calc GR . . . .
C132 C 0.2290(3) 1.0096(3) 0.3331(3) 0.0429(11) Uani 1 1 d . . . . .
H132 H 0.168676 1.018052 0.377915 0.051 Uiso 1 1 calc R . . . .
C133 C 0.2376(4) 1.0443(3) 0.2429(4) 0.0562(14) Uani 1 1 d . . . . .
H133 H 0.182458 1.075147 0.226525 0.067 Uiso 1 1 calc R . . . .
C128 C 0.0957(9) 0.9971(4) 0.6963(7) 0.064(3) Uani 0.551(7) 1 d D U P A 1
H12A H 0.155108 1.028569 0.689529 0.095 Uiso 0.551(7) 1 calc GR . P A 1
H12B H 0.042412 0.992239 0.754499 0.095 Uiso 0.551(7) 1 calc GR . P A 1
H12C H 0.070149 1.029558 0.646869 0.095 Uiso 0.551(7) 1 calc GR . P A 1
C126 C 0.1392(8) 0.8547(7) 0.7860(5) 0.061(3) Uani 0.551(7) 1 d D U P A 1
H12D H 0.171976 0.798552 0.785509 0.091 Uiso 0.551(7) 1 calc GR . P A 1
H12E H 0.072552 0.843345 0.834270 0.091 Uiso 0.551(7) 1 calc GR . P A 1
H12F H 0.181679 0.890344 0.796850 0.091 Uiso 0.551(7) 1 calc GR . P A 1
C130 C 0.0408(5) 0.8482(6) 0.6995(6) 0.055(2) Uani 0.551(7) 1 d D U P A 1
H13A H 0.023658 0.873543 0.644232 0.083 Uiso 0.551(7) 1 calc GR . P A 1
H13B H -0.019498 0.847133 0.752098 0.083 Uiso 0.551(7) 1 calc GR . P A 1
H13C H 0.064258 0.788029 0.706130 0.083 Uiso 0.551(7) 1 calc GR . P A 1
C129 C 0.0351(6) 0.9307(9) 0.6590(7) 0.057(3) Uani 0.449(7) 1 d D U P A 2
H12G H 0.049398 0.988290 0.610315 0.086 Uiso 0.449(7) 1 calc GR . P A 2
H12H H -0.026363 0.933643 0.709016 0.086 Uiso 0.449(7) 1 calc GR . P A 2
H12I H 0.024710 0.886362 0.635969 0.086 Uiso 0.449(7) 1 calc GR . P A 2
C125 C 0.1127(11) 0.8166(7) 0.7713(8) 0.071(3) Uani 0.449(7) 1 d D U P A 2
H12J H 0.118495 0.768386 0.748214 0.106 Uiso 0.449(7) 1 calc GR . P A 2
H12K H 0.045627 0.813255 0.817786 0.106 Uiso 0.449(7) 1 calc GR . P A 2
H12L H 0.165522 0.811725 0.797694 0.106 Uiso 0.449(7) 1 calc GR . P A 2
C127 C 0.1392(9) 0.9847(6) 0.7172(8) 0.052(3) Uani 0.449(7) 1 d D U P A 2
H12M H 0.201444 0.978638 0.731911 0.077 Uiso 0.449(7) 1 calc GR . P A 2
H12N H 0.080704 0.987421 0.769611 0.077 Uiso 0.449(7) 1 calc GR . P A 2
H12O H 0.144092 1.038932 0.665345 0.077 Uiso 0.449(7) 1 calc GR . P A 2
H8 H 0.711(4) 0.640(3) 0.529(3) 0.062 Uiso 1 1 d R . . . .
H7 H 0.836(4) 0.530(3) 0.494(3) 0.062 Uiso 1 1 d R . . . .


_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 N21 1.798(3) . ?
Ni1 N22 1.791(3) . ?
Ni1 N24 1.784(3) . ?
Ni1 N23 1.811(3) . ?
N21 C4 1.411(4) . ?
N21 C19 1.356(4) . ?
N20 C21 1.387(4) . ?
N20 C44 1.396(4) . ?
N20 C29 1.390(4) . ?
N22 C9 1.379(5) . ?
N22 C6 1.356(4) . ?
N24 C18 1.377(4) . ?
N24 C15 1.350(5) . ?
N110 C119 1.422(5) . ?
N110 C111 1.465(4) . ?
N110 C137 1.467(5) . ?
N23 C10 1.330(5) . ?
N23 C13 1.402(5) . ?
C32 C31 1.391(5) . ?
C32 C34 1.534(5) . ?
C32 C33 1.395(5) . ?
C21 C2 1.392(5) . ?
C21 C22 1.449(5) . ?
C2 C3 1.434(5) . ?
C2 C19 1.451(5) . ?
C151 C156 1.400(5) . ?
C151 C152 1.406(5) . ?
C151 C14 1.502(5) . ?
C56 C59 1.521(5) . ?
C56 C55 1.385(5) . ?
C56 C51 1.406(5) . ?
C9 C10 1.431(5) . ?
C9 C8 1.414(5) . ?
C30 C29 1.408(5) . ?
C30 C31 1.386(5) . ?
C30 C38 1.466(5) . ?
C18 C19 1.456(5) . ?
C18 C17 1.403(5) . ?
C3 C44 1.389(5) . ?
C3 C4 1.470(5) . ?
C44 C43 1.446(5) . ?
C156 C155 1.405(5) . ?
C156 C159 1.501(5) . ?
C29 C28 1.406(5) . ?
C6 C7 1.426(5) . ?
C6 C5 1.463(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.362(6) . ?
C53 C52 1.397(5) . ?
C4 C5 1.381(5) . ?
C28 C27 1.474(5) . ?
C28 C33 1.396(5) . ?
C152 C153 1.402(5) . ?
C152 C157 1.503(6) . ?
C54 C55 1.390(6) . ?
C54 C58 1.520(5) . ?
C22 C27 1.409(5) . ?
C22 C23 1.394(5) . ?
C27 C26 1.395(5) . ?
C118 C123 1.398(5) . ?
C118 C119 1.397(5) . ?
C118 C117 1.481(5) . ?
C31 H31 0.9500 . ?
C112 C111 1.482(5) . ?
C112 C113 1.396(5) . ?
C112 C117 1.393(5) . ?
C123 H123 0.9500 . ?
C123 C122 1.397(6) . ?
C10 C11 1.501(5) . ?
C14 C15 1.478(5) . ?
C14 C13 1.364(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C34 1.525(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.373(5) . ?
C55 H55 0.9500 . ?
C154 C153 1.385(6) . ?
C154 C155 1.378(6) . ?
C154 C158 1.512(5) . ?
C153 H153 0.9500 . ?
C34 C35 1.523(6) . ?
C34 C37 1.531(6) . ?
C7 C8 1.389(5) . ?
C7 H7 0.96(5) . ?
C33 H33 0.9500 . ?
C157 H15A 0.9800 . ?
C157 H15B 0.9800 . ?
C157 H15C 0.9800 . ?
C38 C43 1.418(5) . ?
C38 C39 1.401(5) . ?
C51 C5 1.513(5) . ?
C51 C52 1.408(5) . ?
C119 C120 1.416(5) . ?
C122 C121 1.383(6) . ?
C122 C124 1.532(6) . ?
C52 C57 1.496(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.371(5) . ?
C40 C41 1.389(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C15 C16 1.403(5) . ?
C111 H111 1.0000 . ?
C111 C11 1.560(5) . ?
C120 C121 1.387(6) . ?
C120 C131 1.460(6) . ?
C11 H11 1.0000 . ?
C11 C12 1.564(5) . ?
C43 C42 1.391(5) . ?
C39 H39 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.380(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.375(5) . ?
C116 H116 0.9500 . ?
C116 C117 1.392(5) . ?
C116 C115 1.385(5) . ?
C13 C12 1.525(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(5) . ?
C113 H113 0.9500 . ?
C113 C114 1.386(5) . ?
C8 H8 0.99(5) . ?
C41 H41 0.9500 . ?
C25 H25 0.9500 . ?
C121 H121 0.9500 . ?
C12 H12 1.0000 . ?
C12 C137 1.565(5) . ?
C155 H155 0.9500 . ?
C131 C136 1.399(6) . ?
C131 C132 1.406(5) . ?
C16 H16 0.9500 . ?
C114 H114 0.9500 . ?
C114 C115 1.374(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C137 H137 1.0000 . ?
C137 C136 1.505(5) . ?
C159 H15D 0.9800 . ?
C159 H15E 0.9800 . ?
C159 H15F 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C124 C128 1.530(5) . ?
C124 C126 1.548(5) . ?
C124 C130 1.543(5) . ?
C124 C129 1.546(5) . ?
C124 C125 1.529(5) . ?
C124 C127 1.541(5) . ?
C115 H115 0.9500 . ?
C135 H135 0.9500 . ?
C135 C136 1.377(6) . ?
C135 C134 1.390(6) . ?
C158 H15G 0.9800 . ?
C158 H15H 0.9800 . ?
C158 H15I 0.9800 . ?
C134 H134 0.9500 . ?
C134 C133 1.369(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C132 H132 0.9500 . ?
C132 C133 1.381(7) . ?
C133 H133 0.9500 . ?
C128 H12A 0.9800 . ?
C128 H12B 0.9800 . ?
C128 H12C 0.9800 . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C127 H12M 0.9800 . ?
C127 H12N 0.9800 . ?
C127 H12O 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
N21 Ni1 N23 175.78(16) . . ?
N22 Ni1 N21 94.90(13) . . ?
N22 Ni1 N23 85.38(13) . . ?
N24 Ni1 N21 84.98(13) . . ?
N24 Ni1 N22 173.43(16) . . ?
N24 Ni1 N23 94.27(13) . . ?
C4 N21 Ni1 128.8(2) . . ?
C19 N21 Ni1 116.5(2) . . ?
C19 N21 C4 113.7(3) . . ?
C21 N20 C44 111.5(3) . . ?
C21 N20 C29 124.6(3) . . ?
C29 N20 C44 123.9(3) . . ?
C9 N22 Ni1 115.4(2) . . ?
C6 N22 Ni1 128.3(2) . . ?
C6 N22 C9 110.4(3) . . ?
C18 N24 Ni1 117.2(2) . . ?
C15 N24 Ni1 129.9(2) . . ?
C15 N24 C18 111.9(3) . . ?
C119 N110 C111 113.8(3) . . ?
C119 N110 C137 114.2(3) . . ?
C111 N110 C137 103.3(3) . . ?
C10 N23 Ni1 114.6(2) . . ?
C10 N23 C13 113.3(3) . . ?
C13 N23 Ni1 129.8(2) . . ?
C31 C32 C34 120.5(3) . . ?
C31 C32 C33 117.3(3) . . ?
C33 C32 C34 121.9(3) . . ?
N20 C21 C2 106.1(3) . . ?
N20 C21 C22 117.5(3) . . ?
C2 C21 C22 136.1(3) . . ?
C21 C2 C3 108.1(3) . . ?
C21 C2 C19 144.7(3) . . ?
C3 C2 C19 107.0(3) . . ?
C156 C151 C152 120.0(3) . . ?
C156 C151 C14 119.2(3) . . ?
C152 C151 C14 120.8(3) . . ?
C55 C56 C59 118.4(4) . . ?
C55 C56 C51 119.2(3) . . ?
C51 C56 C59 122.3(3) . . ?
N22 C9 C10 110.0(3) . . ?
N22 C9 C8 107.5(3) . . ?
C8 C9 C10 140.1(4) . . ?
C29 C30 C38 119.3(3) . . ?
C31 C30 C29 117.7(3) . . ?
C31 C30 C38 123.1(3) . . ?
N24 C18 C19 109.7(3) . . ?
N24 C18 C17 105.4(3) . . ?
C17 C18 C19 144.3(3) . . ?
C2 C3 C4 108.0(3) . . ?
C44 C3 C2 108.1(3) . . ?
C44 C3 C4 143.9(3) . . ?
N20 C44 C43 117.9(3) . . ?
C3 C44 N20 106.0(3) . . ?
C3 C44 C43 136.0(3) . . ?
C151 C156 C155 119.3(4) . . ?
C151 C156 C159 123.0(3) . . ?
C155 C156 C159 117.7(4) . . ?
N20 C29 C30 119.1(3) . . ?
N20 C29 C28 119.2(3) . . ?
C28 C29 C30 121.6(3) . . ?
N22 C6 C7 106.8(3) . . ?
N22 C6 C5 120.9(3) . . ?
C7 C6 C5 132.2(3) . . ?
C54 C53 H53 118.5 . . ?
C54 C53 C52 123.0(4) . . ?
C52 C53 H53 118.5 . . ?
N21 C4 C3 103.5(3) . . ?
C5 C4 N21 120.6(3) . . ?
C5 C4 C3 135.0(3) . . ?
C29 C28 C27 118.8(3) . . ?
C33 C28 C29 117.6(3) . . ?
C33 C28 C27 123.5(3) . . ?
C151 C152 C157 122.1(3) . . ?
C153 C152 C151 118.5(4) . . ?
C153 C152 C157 119.4(3) . . ?
C53 C54 C55 118.1(3) . . ?
C53 C54 C58 122.3(4) . . ?
C55 C54 C58 119.6(4) . . ?
C27 C22 C21 120.1(3) . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 C27 119.7(3) . . ?
C22 C27 C28 119.6(3) . . ?
C26 C27 C28 122.7(3) . . ?
C26 C27 C22 117.6(3) . . ?
N21 C19 C2 106.8(3) . . ?
N21 C19 C18 111.6(3) . . ?
C2 C19 C18 141.6(3) . . ?
C123 C118 C117 121.5(3) . . ?
C119 C118 C123 119.1(4) . . ?
C119 C118 C117 119.4(3) . . ?
C32 C31 H31 118.5 . . ?
C30 C31 C32 123.1(3) . . ?
C30 C31 H31 118.5 . . ?
C113 C112 C111 120.5(3) . . ?
C117 C112 C111 119.4(3) . . ?
C117 C112 C113 120.0(3) . . ?
C118 C123 H123 118.9 . . ?
C122 C123 C118 122.3(4) . . ?
C122 C123 H123 118.9 . . ?
N23 C10 C9 113.9(3) . . ?
N23 C10 C11 111.2(3) . . ?
C9 C10 C11 134.9(3) . . ?
C15 C14 C151 115.7(3) . . ?
C13 C14 C151 120.9(3) . . ?
C13 C14 C15 123.1(3) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
C18 C17 H17 125.9 . . ?
C16 C17 C18 108.3(3) . . ?
C16 C17 H17 125.9 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C56 C55 C54 121.8(4) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C153 C154 C158 121.1(4) . . ?
C155 C154 C153 118.6(3) . . ?
C155 C154 C158 120.3(4) . . ?
C152 C153 H153 119.0 . . ?
C154 C153 C152 122.1(4) . . ?
C154 C153 H153 119.0 . . ?
C36 C34 C32 111.5(3) . . ?
C36 C34 C37 107.8(3) . . ?
C35 C34 C32 112.3(3) . . ?
C35 C34 C36 107.6(3) . . ?
C35 C34 C37 110.6(4) . . ?
C37 C34 C32 106.9(3) . . ?
C6 C7 H7 131(3) . . ?
C8 C7 C6 108.2(3) . . ?
C8 C7 H7 121(3) . . ?
C32 C33 C28 122.6(3) . . ?
C32 C33 H33 118.7 . . ?
C28 C33 H33 118.7 . . ?
C152 C157 H15A 109.5 . . ?
C152 C157 H15B 109.5 . . ?
C152 C157 H15C 109.5 . . ?
H15A C157 H15B 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
C43 C38 C30 119.5(3) . . ?
C39 C38 C30 122.6(3) . . ?
C39 C38 C43 117.8(3) . . ?
C56 C51 C5 118.8(3) . . ?
C56 C51 C52 119.6(3) . . ?
C52 C51 C5 121.3(3) . . ?
C6 C5 C51 112.8(3) . . ?
C4 C5 C6 123.3(3) . . ?
C4 C5 C51 122.5(3) . . ?
C118 C119 N110 119.8(3) . . ?
C118 C119 C120 120.1(3) . . ?
C120 C119 N110 119.9(3) . . ?
C123 C122 C124 121.2(4) . . ?
C121 C122 C123 116.6(4) . . ?
C121 C122 C124 122.2(4) . . ?
C53 C52 C51 118.1(4) . . ?
C53 C52 C57 119.3(3) . . ?
C51 C52 C57 122.5(3) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.1(3) . . ?
C41 C40 H40 119.9 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N24 C15 C14 121.5(3) . . ?
N24 C15 C16 106.2(3) . . ?
C16 C15 C14 132.2(3) . . ?
N110 C111 C112 113.4(3) . . ?
N110 C111 H111 107.9 . . ?
N110 C111 C11 103.0(3) . . ?
C112 C111 H111 107.9 . . ?
C112 C111 C11 116.4(3) . . ?
C11 C111 H111 107.9 . . ?
C119 C120 C131 118.7(4) . . ?
C121 C120 C119 117.8(4) . . ?
C121 C120 C131 123.4(4) . . ?
C10 C11 C111 113.3(3) . . ?
C10 C11 H11 111.6 . . ?
C10 C11 C12 103.0(3) . . ?
C111 C11 H11 111.6 . . ?
C111 C11 C12 105.3(3) . . ?
C12 C11 H11 111.6 . . ?
C38 C43 C44 119.5(3) . . ?
C42 C43 C44 120.8(3) . . ?
C42 C43 C38 119.6(3) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.5(3) . . ?
C40 C39 H39 119.3 . . ?
C27 C26 H26 119.0 . . ?
C25 C26 C27 122.1(3) . . ?
C25 C26 H26 119.0 . . ?
C43 C42 H42 119.6 . . ?
C41 C42 C43 120.9(3) . . ?
C41 C42 H42 119.6 . . ?
C117 C116 H116 119.9 . . ?
C115 C116 H116 119.9 . . ?
C115 C116 C117 120.3(3) . . ?
N23 C13 C12 106.8(3) . . ?
C14 C13 N23 121.0(3) . . ?
C14 C13 C12 131.9(3) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C112 C113 H113 119.9 . . ?
C114 C113 C112 120.1(3) . . ?
C114 C113 H113 119.9 . . ?
C9 C8 H8 128(3) . . ?
C7 C8 C9 106.9(3) . . ?
C7 C8 H8 125(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C122 C121 C120 124.1(4) . . ?
C122 C121 H121 117.9 . . ?
C120 C121 H121 117.9 . . ?
C112 C117 C118 117.9(3) . . ?
C116 C117 C118 123.0(3) . . ?
C116 C117 C112 119.0(3) . . ?
C11 C12 H12 110.9 . . ?
C11 C12 C137 102.0(3) . . ?
C13 C12 C11 104.3(3) . . ?
C13 C12 H12 110.9 . . ?
C13 C12 C137 117.3(3) . . ?
C137 C12 H12 110.9 . . ?
C156 C155 H155 119.3 . . ?
C154 C155 C156 121.4(4) . . ?
C154 C155 H155 119.3 . . ?
C136 C131 C120 119.1(3) . . ?
C136 C131 C132 117.6(4) . . ?
C132 C131 C120 123.0(4) . . ?
C17 C16 C15 108.2(3) . . ?
C17 C16 H16 125.9 . . ?
C15 C16 H16 125.9 . . ?
C113 C114 H114 120.2 . . ?
C115 C114 C113 119.7(4) . . ?
C115 C114 H114 120.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N110 C137 C12 104.3(3) . . ?
N110 C137 H137 107.8 . . ?
N110 C137 C136 111.1(3) . . ?
C12 C137 H137 107.8 . . ?
C136 C137 C12 117.6(3) . . ?
C136 C137 H137 107.8 . . ?
C156 C159 H15D 109.5 . . ?
C156 C159 H15E 109.5 . . ?
C156 C159 H15F 109.5 . . ?
H15D C159 H15E 109.5 . . ?
H15D C159 H15F 109.5 . . ?
H15E C159 H15F 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C122 C124 C126 112.6(5) . . ?
C122 C124 C130 112.4(4) . . ?
C122 C124 C129 109.1(5) . . ?
C122 C124 C127 103.0(5) . . ?
C128 C124 C122 111.0(5) . . ?
C128 C124 C126 103.8(6) . . ?
C128 C124 C130 115.6(7) . . ?
C130 C124 C126 100.7(6) . . ?
C125 C124 C122 111.7(6) . . ?
C125 C124 C129 115.0(8) . . ?
C125 C124 C127 114.0(8) . . ?
C127 C124 C129 103.0(7) . . ?
C116 C115 H115 119.6 . . ?
C114 C115 C116 120.7(4) . . ?
C114 C115 H115 119.6 . . ?
C136 C135 H135 119.9 . . ?
C136 C135 C134 120.2(4) . . ?
C134 C135 H135 119.9 . . ?
C154 C158 H15G 109.5 . . ?
C154 C158 H15H 109.5 . . ?
C154 C158 H15I 109.5 . . ?
H15G C158 H15H 109.5 . . ?
H15G C158 H15I 109.5 . . ?
H15H C158 H15I 109.5 . . ?
C131 C136 C137 118.1(3) . . ?
C135 C136 C131 121.1(4) . . ?
C135 C136 C137 120.8(4) . . ?
C135 C134 H134 120.2 . . ?
C133 C134 C135 119.6(4) . . ?
C133 C134 H134 120.2 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C131 C132 H132 119.6 . . ?
C133 C132 C131 120.7(4) . . ?
C133 C132 H132 119.6 . . ?
C134 C133 C132 120.7(4) . . ?
C134 C133 H133 119.6 . . ?
C132 C133 H133 119.6 . . ?
C124 C128 H12A 109.5 . . ?
C124 C128 H12B 109.5 . . ?
C124 C128 H12C 109.5 . . ?
H12A C128 H12B 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
C124 C126 H12D 109.5 . . ?
C124 C126 H12E 109.5 . . ?
C124 C126 H12F 109.5 . . ?
H12D C126 H12E 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
C124 C130 H13A 109.5 . . ?
C124 C130 H13B 109.5 . . ?
C124 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C124 C129 H12G 109.5 . . ?
C124 C129 H12H 109.5 . . ?
C124 C129 H12I 109.5 . . ?
H12G C129 H12H 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
C124 C125 H12J 109.5 . . ?
C124 C125 H12K 109.5 . . ?
C124 C125 H12L 109.5 . . ?
H12J C125 H12K 109.5 . . ?
H12J C125 H12L 109.5 . . ?
H12K C125 H12L 109.5 . . ?
C124 C127 H12M 109.5 . . ?
C124 C127 H12N 109.5 . . ?
C124 C127 H12O 109.5 . . ?
H12M C127 H12N 109.5 . . ?
H12M C127 H12O 109.5 . . ?
H12N C127 H12O 109.5 . . ?

_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 1.402
_oxdiff_exptl_absorpt_empirical_full_min 0.704
####################################################################### 
# 
# 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_tx2444_sq
_database_code_depnum_ccdc_archive 'CCDC 2116818'
loop_
_audit_author_name
_audit_author_address
'Sebastian Koniarz'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_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        ?
_chemical_formula_moiety         '2(C84 H71 N7 Ni O2), 3(C6 H14)'
_chemical_formula_sum            'C186 H184 N14 Ni2 O4'
_chemical_formula_weight         2796.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNONi
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   13.9400(3)
_cell_length_b                   22.0062(3)
_cell_length_c                   28.7167(4)
_cell_angle_alpha                75.1920(10)
_cell_angle_beta                 78.6760(10)
_cell_angle_gamma                86.7300(10)
_cell_volume                     8350.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23749
_cell_measurement_temperature    170.00(16)
_cell_measurement_theta_max      73.9000
_cell_measurement_theta_min      3.2310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            123013
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.837
_diffrn_reflns_theta_min         2.936
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00 114.00   0.50    1.00    --   46.45  65.00  28.00  168
  2  ω     94.00 167.00   0.50    3.00    --  103.25  65.00  28.00  146
  3  ω     87.00 163.00   0.50    3.00    --  103.25  61.00 -30.00  152
  4  ω     94.00 168.00   0.50    3.00    --  103.25  30.00-180.00  148
  5  ω     90.00 165.00   0.50    3.00    --  103.25  15.00 -90.00  150
  6  ω     88.00 168.00   0.50    3.00    --  103.25  61.00 -60.00  160
  7  ω     81.00 107.00   0.50    3.00    --  103.25 -77.00  90.00   52
  8  ω     80.00 107.00   0.50    3.00    --  103.25-125.00  60.00   54
  9  ω     78.00 110.00   0.50    3.00    --  103.25-125.00  30.00   64
 10  ω     65.00  92.00   0.50    3.00    --  103.25 -94.00  30.00   54
 11  ω     36.00  65.00   0.50    3.00    --  103.25-125.00  60.00   58
 12  ω     43.00  70.00   0.50    3.00    --  103.25-125.00 120.00   54
 13  ω     44.00 104.00   0.50    3.00    --  103.25 -94.00 120.00  120
 14  ω     34.00  84.00   0.50    3.00    --  103.25 -77.00 150.00  100
 15  ω     33.00  60.00   0.50    3.00    --  103.25 -77.00  90.00   54
 16  ω     31.00 107.00   0.50    3.00    --  103.25-106.00  34.13  152
 17  ω     45.00  72.00   0.50    3.00    --  103.25 -61.00  30.00   54
 18  ω     47.00  98.00   0.50    3.00    --  103.25-125.00 -60.00  102
 19  ω     32.00  57.00   0.50    3.00    --  103.25 -65.00-106.00   50
 20  ω     34.00  61.00   0.50    3.00    --  103.25 -94.00-120.00   54
 21  ω     32.00  93.00   0.50    3.00    --  103.25 -94.00 -60.00  122
 22  ω     23.00  93.00   0.50    1.00    --   46.45-125.00 -90.00  140
 23  ω     34.00  60.00   0.50    3.00    --  103.25-125.00  30.00   52
 24  ω      6.00  64.00   0.50    1.00    --   46.45 -65.00-106.00  116
 25  ω    -22.00   4.00   0.50    1.00    --   46.45 -65.00-106.00   52
 26  ω    -39.00  27.00   0.50    1.00    --  -46.45  38.00  30.00  132
 27  ω    -17.00  11.00   0.50    1.00    --  -46.45  65.00  28.00   56
 28  ω    -54.00 -27.00   0.50    1.00    --  -46.45  65.00  28.00   54
 29  ω    -74.00 -49.00   0.50    3.00    --  -99.00  65.00  28.00   50
 30  ω    -67.00 -33.00   0.50    3.00    --  -99.00  61.00  90.00   68
 31  ω    -23.00   2.00   0.50    1.00    --  -46.45  19.00 150.00   50
 32  ω   -106.00 -33.00   0.50    1.00    --  -46.45 -57.00 150.00  146
 33  ω   -116.00 -29.00   0.50    1.00    --  -46.45 -65.00-106.00  174
 34  ω    -66.00 -35.00   0.50    3.00    --  -99.00  61.00-150.00   62
 35  ω   -108.00 -26.00   0.50    3.00    --  -99.00 110.00-178.41  164
 36  ω   -111.00 -55.00   0.50    3.00    --  -99.00 125.00 -60.00  112
 37  ω   -120.00 -27.00   0.50    3.00    --  -99.00 136.00  37.95  186
 38  ω   -124.00 -72.00   0.50    3.00    --  -99.00 143.00-130.06  104
 39  ω   -125.00 -70.00   0.50    3.00    --  -99.00 143.00  74.97  110
 40  ω   -127.00 -47.00   0.50    3.00    --  -99.00 146.00 166.78  160
 41  ω   -167.00 -86.00   0.50    3.00    --  -99.00 -49.00 130.39  162
 42  ω   -157.00-117.00   0.50    3.00    --  -99.00 -55.00 143.76   80
 43  ω   -167.00 -89.00   0.50    3.00    --  -99.00 -65.00-106.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0843858000
_diffrn_orient_matrix_UB_12      -0.0422720000
_diffrn_orient_matrix_UB_13      0.0326223000
_diffrn_orient_matrix_UB_21      -0.0738210000
_diffrn_orient_matrix_UB_22      0.0428226000
_diffrn_orient_matrix_UB_23      -0.0269030000
_diffrn_orient_matrix_UB_31      0.0115418000
_diffrn_orient_matrix_UB_32      -0.0402851000
_diffrn_orient_matrix_UB_33      -0.0374751000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22710
_reflns_number_total             33267
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         1.152
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.407
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1885
_refine_ls_number_reflns         33267
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0773
_refine_ls_restrained_S_all      1.407
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2231
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H82A,H82B,H82C} of C82, All C(H,H) groups
 At 1.5 times of:
  {H26D,H26E,H26F} of C26A, {H27D,H27E,H27F} of C27A, {H25D,H25E,H25F} of
  C25A, {H51D,H51E,H51F} of C51A, {H49D,H49E,H49F} of C49A, {H58D,H58E,H58F} of
  C58A, {H59D,H59E,H59F} of C59A, {H60D,H60E,H60F} of C60A, {H50D,H50E,H50F} of
  C50A, {H10E,H10F,H10G} of C102, {H91A,H91B,H91C} of C91, {H85A,H85B,H85C} of
  C85, {H82D,H82E,H82F} of C82A, {H90A,H90B,H90C} of C90, {H83D,H83E,H83F} of
  C83A, {H84D,H84E,H84F} of C84A, {H97A,H97B,H97C} of C97, {H96A,H96B,H96C} of
  C96, {H49A,H49B,H49C} of C49, {H25A,H25B,H25C} of C25, {H27A,H27B,H27C} of
  C27, {H26A,H26B,H26C} of C26, {H59A,H59B,H59C} of C59, {H50A,H50B,H50C} of
  C50, {H51A,H51B,H51C} of C51, {H58A,H58B,H58C} of C58, {H60A,H60B,H60C} of
  C60, {H83A,H83B,H83C} of C83, {H84A,H84B,H84C} of C84
2. Rigid bond restraints
 C23, C22
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C16(H16), C17(H17), C28(H28), C47(H47), C61(H61), C80(H80),
 C7A(H7A), C8A(H8A), C16A(H16A), C17A(H17A), C28A(H28A), C47A(H47A), C61A(H61A),
  C80A(H80A)
3.b Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C92(H92A,
 H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C98(H98A,H98B),
 C99(H99A,H99B), C100(H10A,H10B), C101(H10C,H10D)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C12(H12), C21(H21), C23(H23), C30(H30), C31(H31), C32(H32),
 C33(H33), C36(H36), C38(H38), C42(H42), C43(H43), C44(H44), C45(H45), C54(H54),
  C56(H56), C63(H63), C64(H64), C65(H65), C66(H66), C69(H69), C71(H71),
 C75(H75), C76(H76), C77(H77), C78(H78), C2A(H2A), C11A(H11A), C12A(H12A),
 C21A(H21A), C23A(H23A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A),
 C36A(H36A), C38A(H38A), C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A),
 C54A(H54A), C56A(H56A), C63A(H63A), C64A(H64A), C65A(H65A), C66A(H66A),
 C69A(H69A), C71A(H71A), C75A(H75A), C76A(H76A), C77A(H77A), C78A(H78A)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F), C27A(H27D,
 H27E,H27F), C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F), C51A(H51D,H51E,H51F),
 C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F), C82A(H82D,
 H82E,H82F), C83A(H83D,H83E,H83F), C84A(H84D,H84E,H84F), C85(H85A,H85B,H85C),
 C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C96(H96A,H96B,H96C), C97(H97A,H97B,
 H97C), C102(H10E,H10F,H10G)
;
_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 0.65682(3) 0.97145(2) 0.03960(2) 0.04149(12) Uani 1 1 d . . . . .
O1 O 0.5846(3) 0.69320(12) 0.15682(10) 0.0881(8) Uani 1 1 d . . . . .
O2 O 0.6793(3) 0.73859(13) 0.18785(12) 0.1129(13) Uani 1 1 d . . . . .
N1 N 0.61899(17) 0.89428(10) 0.07700(8) 0.0442(5) Uani 1 1 d . . . . .
N2 N 0.69799(17) 0.99343(10) 0.08876(8) 0.0445(5) Uani 1 1 d . . . . .
N3 N 0.71629(16) 1.04188(10) 0.00038(8) 0.0434(5) Uani 1 1 d . . . . .
N4 N 0.63150(16) 0.94502(10) -0.01198(8) 0.0441(5) Uani 1 1 d . . . . .
N5 N 0.6274(3) 0.74047(13) 0.15795(10) 0.0672(8) Uani 1 1 d . . . . .
N6 N 0.73715(16) 1.09119(11) 0.18612(8) 0.0432(5) Uani 1 1 d . . . . .
N7 N 0.49487(16) 0.88227(11) -0.10626(8) 0.0437(5) Uani 1 1 d . . . . .
C1 C 0.5904(2) 0.85577(13) 0.05082(10) 0.0473(6) Uani 1 1 d . . . . .
C2 C 0.5853(2) 0.79473(14) 0.07991(11) 0.0531(7) Uani 1 1 d . . . . .
H2 H 0.565424 0.759313 0.072392 0.064 Uiso 1 1 calc R . . . .
C3 C 0.6161(2) 0.79721(14) 0.12271(11) 0.0529(7) Uani 1 1 d . . . . .
C4 C 0.6399(2) 0.86123(13) 0.12012(10) 0.0483(6) Uani 1 1 d . . . . .
C5 C 0.6835(2) 0.89378(13) 0.15069(11) 0.0489(6) Uani 1 1 d . . . . .
C6 C 0.7071(2) 0.95586(13) 0.13499(10) 0.0463(6) Uani 1 1 d . . . . .
C7 C 0.7576(2) 0.99681(13) 0.15860(10) 0.0473(6) Uani 1 1 d . . . . .
H7 H 0.809933 0.973440 0.174008 0.057 Uiso 1 1 calc R . . . .
C8 C 0.7995(2) 1.05293(13) 0.11551(10) 0.0449(6) Uani 1 1 d . . . . .
H8 H 0.871181 1.052260 0.108094 0.054 Uiso 1 1 calc R . . . .
C9 C 0.7563(2) 1.04408(13) 0.07384(10) 0.0449(6) Uani 1 1 d . . . . .
C10 C 0.7694(2) 1.07317(13) 0.02330(10) 0.0464(6) Uani 1 1 d . . . . .
C11 C 0.8357(2) 1.11305(15) -0.01350(11) 0.0542(7) Uani 1 1 d . . . . .
H11 H 0.878538 1.141018 -0.008997 0.065 Uiso 1 1 calc R . . . .
C12 C 0.8250(2) 1.10260(15) -0.05786(11) 0.0537(7) Uani 1 1 d . . . . .
H12 H 0.859539 1.122557 -0.088640 0.064 Uiso 1 1 calc R . . . .
C13 C 0.7517(2) 1.05600(13) -0.04809(10) 0.0439(6) Uani 1 1 d . . . . .
C14 C 0.7236(2) 1.02079(14) -0.08041(10) 0.0467(6) Uani 1 1 d . . . . .
C15 C 0.66609(19) 0.96850(13) -0.06279(10) 0.0427(6) Uani 1 1 d . . . . .
C16 C 0.63839(19) 0.92029(13) -0.08771(10) 0.0445(6) Uani 1 1 d . . . . .
H16 H 0.697279 0.905006 -0.106311 0.053 Uiso 1 1 calc R . . . .
C17 C 0.59102(19) 0.86596(13) -0.04448(10) 0.0437(6) Uani 1 1 d . . . . .
H17 H 0.625093 0.825921 -0.045256 0.052 Uiso 1 1 calc R . . . .
C18 C 0.59976(19) 0.88647(13) -0.00021(10) 0.0445(6) Uani 1 1 d . . . . .
C19 C 0.7141(2) 0.85865(13) 0.19776(11) 0.0513(7) Uani 1 1 d . . . . .
C20 C 0.6453(3) 0.83639(14) 0.24007(12) 0.0578(8) Uani 1 1 d . . . . .
C21 C 0.6772(3) 0.80980(15) 0.28399(12) 0.0662(9) Uani 1 1 d . . . . .
H21 H 0.630815 0.796149 0.312427 0.079 Uiso 1 1 calc R . . . .
C22 C 0.7749(3) 0.80299(16) 0.28683(14) 0.0714(9) Uani 1 1 d . U . . .
C23 C 0.8436(3) 0.82166(16) 0.24317(13) 0.0648(8) Uani 1 1 d . U . . .
H23 H 0.909870 0.815592 0.243921 0.078 Uiso 1 1 calc R . . . .
C24 C 0.8146(3) 0.84904(15) 0.19880(12) 0.0581(8) Uani 1 1 d . . . . .
C25 C 0.5379(3) 0.83963(16) 0.23909(13) 0.0680(9) Uani 1 1 d . . . . .
H25A H 0.524011 0.876746 0.215233 0.102 Uiso 1 1 calc GR . . . .
H25B H 0.501562 0.841061 0.270870 0.102 Uiso 1 1 calc GR . . . .
H25C H 0.519280 0.803148 0.230525 0.102 Uiso 1 1 calc GR . . . .
C26 C 0.8095(4) 0.7740(2) 0.33411(15) 0.0935(13) Uani 1 1 d . . . . .
H26A H 0.874627 0.757731 0.327097 0.140 Uiso 1 1 calc GR . . . .
H26B H 0.766507 0.740497 0.353394 0.140 Uiso 1 1 calc GR . . . .
H26C H 0.809421 0.805380 0.352024 0.140 Uiso 1 1 calc GR . . . .
C27 C 0.8944(3) 0.86656(18) 0.15350(13) 0.0722(10) Uani 1 1 d . . . . .
H27A H 0.915896 0.829635 0.142297 0.108 Uiso 1 1 calc GR . . . .
H27B H 0.948524 0.884377 0.161405 0.108 Uiso 1 1 calc GR . . . .
H27C H 0.869182 0.896743 0.128139 0.108 Uiso 1 1 calc GR . . . .
C28 C 0.6882(2) 1.03084(13) 0.19493(10) 0.0449(6) Uani 1 1 d . . . . .
H28 H 0.625681 1.039522 0.183701 0.054 Uiso 1 1 calc R . . . .
C29 C 0.6667(2) 0.99914(13) 0.24830(11) 0.0485(6) Uani 1 1 d . . . . .
C30 C 0.5797(2) 0.96776(15) 0.26932(12) 0.0562(7) Uani 1 1 d . . . . .
H30 H 0.535563 0.964725 0.249579 0.067 Uiso 1 1 calc R . . . .
C31 C 0.5570(3) 0.94082(17) 0.31910(13) 0.0672(9) Uani 1 1 d . . . . .
H31 H 0.498046 0.919926 0.332817 0.081 Uiso 1 1 calc R . . . .
C32 C 0.6229(3) 0.94526(18) 0.34836(13) 0.0714(10) Uani 1 1 d . . . . .
H32 H 0.608982 0.926522 0.381828 0.086 Uiso 1 1 calc R . . . .
C33 C 0.7094(3) 0.97752(16) 0.32785(12) 0.0618(8) Uani 1 1 d . . . . .
H33 H 0.752504 0.980957 0.347958 0.074 Uiso 1 1 calc R . . . .
C34 C 0.7333(2) 1.00500(14) 0.27768(11) 0.0499(6) Uani 1 1 d . . . . .
C35 C 0.8184(2) 1.04630(13) 0.25521(11) 0.0466(6) Uani 1 1 d . . . . .
C36 C 0.8925(2) 1.04982(14) 0.28053(12) 0.0525(7) Uani 1 1 d . . . . .
H36 H 0.893945 1.020594 0.310202 0.063 Uiso 1 1 calc R . . . .
C37 C 0.9650(2) 1.09581(15) 0.26290(12) 0.0529(7) Uani 1 1 d . . . . .
C38 C 0.9635(2) 1.13674(15) 0.21784(11) 0.0514(7) Uani 1 1 d . . . . .
H38 H 1.012075 1.166972 0.205244 0.062 Uiso 1 1 calc R . . . .
C39 C 0.89136(19) 1.13480(14) 0.19000(10) 0.0457(6) Uani 1 1 d . . . . .
C40 C 0.81804(19) 1.08930(13) 0.20967(10) 0.0434(6) Uani 1 1 d . . . . .
C41 C 0.8884(2) 1.18026(14) 0.14312(11) 0.0495(6) Uani 1 1 d . . . . .
C42 C 0.9453(2) 1.23442(15) 0.12566(12) 0.0583(8) Uani 1 1 d . . . . .
H42 H 0.987514 1.243130 0.144473 0.070 Uiso 1 1 calc R . . . .
C43 C 0.9400(3) 1.27518(17) 0.08095(13) 0.0661(9) Uani 1 1 d . . . . .
H43 H 0.980027 1.310323 0.069502 0.079 Uiso 1 1 calc R . . . .
C44 C 0.8758(3) 1.26434(16) 0.05297(13) 0.0620(8) Uani 1 1 d . . . . .
H44 H 0.872658 1.291765 0.022715 0.074 Uiso 1 1 calc R . . . .
C45 C 0.8162(2) 1.21216(14) 0.07059(11) 0.0537(7) Uani 1 1 d . . . . .
H45 H 0.771300 1.205262 0.052446 0.064 Uiso 1 1 calc R . . . .
C46 C 0.8224(2) 1.17019(13) 0.11475(10) 0.0464(6) Uani 1 1 d . . . . .
C47 C 0.7581(2) 1.11343(13) 0.13296(10) 0.0438(6) Uani 1 1 d . . . . .
H47 H 0.695790 1.124788 0.121918 0.053 Uiso 1 1 calc R . . . .
C48 C 1.0365(2) 1.10139(17) 0.29595(13) 0.0623(8) Uani 1 1 d . . . . .
C49 C 1.0865(3) 1.03822(19) 0.31276(15) 0.0771(10) Uani 1 1 d . . . . .
H49A H 1.037761 1.006378 0.327596 0.116 Uiso 1 1 calc GR . . . .
H49B H 1.125393 1.041037 0.336234 0.116 Uiso 1 1 calc GR . . . .
H49C H 1.127716 1.027500 0.285013 0.116 Uiso 1 1 calc GR . . . .
C50 C 0.9776(3) 1.1209(2) 0.34132(14) 0.0786(11) Uani 1 1 d . . . . .
H50A H 0.946113 1.160735 0.331014 0.118 Uiso 1 1 calc GR . . . .
H50B H 1.021048 1.124496 0.362607 0.118 Uiso 1 1 calc GR . . . .
H50C H 0.929044 1.089781 0.358563 0.118 Uiso 1 1 calc GR . . . .
C51 C 1.1141(3) 1.1511(2) 0.27030(15) 0.0790(11) Uani 1 1 d . . . . .
H51A H 1.150937 1.140404 0.241498 0.119 Uiso 1 1 calc GR . . . .
H51B H 1.157338 1.152908 0.292148 0.119 Uiso 1 1 calc GR . . . .
H51C H 1.083110 1.191305 0.261090 0.119 Uiso 1 1 calc GR . . . .
C52 C 0.7727(2) 1.04359(14) -0.13285(10) 0.0480(6) Uani 1 1 d . . . . .
C53 C 0.7436(2) 1.10213(14) -0.16051(11) 0.0519(7) Uani 1 1 d . . . . .
C54 C 0.7942(3) 1.12592(16) -0.20754(12) 0.0603(8) Uani 1 1 d . . . . .
H54 H 0.774390 1.164117 -0.225920 0.072 Uiso 1 1 calc R . . . .
C55 C 0.8739(3) 1.09434(18) -0.22826(12) 0.0625(8) Uani 1 1 d . . . . .
C56 C 0.9020(2) 1.03790(18) -0.20093(12) 0.0609(8) Uani 1 1 d . . . . .
H56 H 0.955249 1.016575 -0.214595 0.073 Uiso 1 1 calc R . . . .
C57 C 0.8532(2) 1.01132(16) -0.15312(11) 0.0546(7) Uani 1 1 d . . . . .
C58 C 0.6579(3) 1.13827(15) -0.13933(12) 0.0606(8) Uani 1 1 d . . . . .
H58A H 0.610698 1.109308 -0.117074 0.091 Uiso 1 1 calc GR . . . .
H58B H 0.628145 1.163412 -0.165385 0.091 Uiso 1 1 calc GR . . . .
H58C H 0.680300 1.165048 -0.122076 0.091 Uiso 1 1 calc GR . . . .
C59 C 0.9273(3) 1.1209(2) -0.28001(13) 0.0806(11) Uani 1 1 d . . . . .
H59A H 0.893581 1.109487 -0.302612 0.121 Uiso 1 1 calc GR . . . .
H59B H 0.992731 1.104296 -0.283829 0.121 Uiso 1 1 calc GR . . . .
H59C H 0.929452 1.165882 -0.286537 0.121 Uiso 1 1 calc GR . . . .
C60 C 0.8916(3) 0.95104(19) -0.12492(13) 0.0715(10) Uani 1 1 d . . . . .
H60A H 0.876645 0.949407 -0.090536 0.107 Uiso 1 1 calc GR . . . .
H60B H 0.961168 0.948859 -0.135387 0.107 Uiso 1 1 calc GR . . . .
H60C H 0.861484 0.916205 -0.130760 0.107 Uiso 1 1 calc GR . . . .
C61 C 0.55721(19) 0.93853(13) -0.12039(10) 0.0451(6) Uani 1 1 d . . . . .
H61 H 0.517858 0.973051 -0.110498 0.054 Uiso 1 1 calc R . . . .
C62 C 0.5934(2) 0.95824(14) -0.17479(11) 0.0494(6) Uani 1 1 d . . . . .
C63 C 0.6133(2) 1.02104(15) -0.19824(12) 0.0551(7) Uani 1 1 d . . . . .
H63 H 0.600830 1.051159 -0.180200 0.066 Uiso 1 1 calc R . . . .
C64 C 0.6511(2) 1.03936(17) -0.24776(13) 0.0632(8) Uani 1 1 d . . . . .
H64 H 0.666303 1.081263 -0.262804 0.076 Uiso 1 1 calc R . . . .
C65 C 0.6660(2) 0.99526(18) -0.27460(12) 0.0645(8) Uani 1 1 d . . . . .
H65 H 0.690165 1.007509 -0.308159 0.077 Uiso 1 1 calc R . . . .
C66 C 0.6454(2) 0.93289(17) -0.25231(11) 0.0595(8) Uani 1 1 d . . . . .
H66 H 0.654631 0.903682 -0.271189 0.071 Uiso 1 1 calc R . . . .
C67 C 0.6109(2) 0.91278(15) -0.20163(11) 0.0522(7) Uani 1 1 d . . . . .
C68 C 0.5907(2) 0.84669(15) -0.17565(11) 0.0497(7) Uani 1 1 d . . . . .
C69 C 0.6269(2) 0.79733(16) -0.19596(12) 0.0553(7) Uani 1 1 d . . . . .
H69 H 0.666753 0.806744 -0.226878 0.066 Uiso 1 1 calc R . . . .
C70 C 0.6071(2) 0.73455(16) -0.17270(12) 0.0572(8) Uani 1 1 d . . . . .
C71 C 0.5461(2) 0.72268(15) -0.12693(12) 0.0525(7) Uani 1 1 d . . . . .
H71 H 0.530020 0.681207 -0.110730 0.063 Uiso 1 1 calc R . . . .
C72 C 0.5078(2) 0.77005(14) -0.10409(10) 0.0460(6) Uani 1 1 d . . . . .
C73 C 0.53227(19) 0.83299(13) -0.12847(10) 0.0448(6) Uani 1 1 d . . . . .
C74 C 0.4444(2) 0.75663(14) -0.05549(10) 0.0464(6) Uani 1 1 d . . . . .
C75 C 0.3958(2) 0.69962(15) -0.03361(11) 0.0540(7) Uani 1 1 d . . . . .
H75 H 0.402432 0.668114 -0.050327 0.065 Uiso 1 1 calc R . . . .
C76 C 0.3376(3) 0.68953(16) 0.01282(11) 0.0588(8) Uani 1 1 d . . . . .
H76 H 0.306271 0.651215 0.027043 0.071 Uiso 1 1 calc R . . . .
C77 C 0.3260(3) 0.73607(17) 0.03811(12) 0.0608(8) Uani 1 1 d . . . . .
H77 H 0.287210 0.729212 0.069244 0.073 Uiso 1 1 calc R . . . .
C78 C 0.3725(2) 0.79258(15) 0.01656(11) 0.0522(7) Uani 1 1 d . . . . .
H78 H 0.364572 0.824042 0.033345 0.063 Uiso 1 1 calc R . . . .
C79 C 0.4311(2) 0.80356(14) -0.02969(10) 0.0473(6) Uani 1 1 d . . . . .
C80 C 0.48331(19) 0.86434(13) -0.05273(10) 0.0433(6) Uani 1 1 d . . . . .
H80 H 0.445559 0.897372 -0.039814 0.052 Uiso 1 1 calc R . . . .
C81 C 0.6545(3) 0.68239(17) -0.19656(14) 0.0681(9) Uani 1 1 d . . . . .
C82 C 0.6059(5) 0.6202(3) -0.1724(3) 0.180(4) Uani 1 1 d . . . . .
H82A H 0.637472 0.588881 -0.188199 0.216 Uiso 1 1 calc GR . . . .
H82B H 0.538152 0.623489 -0.175241 0.216 Uiso 1 1 calc GR . . . .
H82C H 0.610801 0.608496 -0.138405 0.216 Uiso 1 1 calc GR . . . .
C83 C 0.6488(4) 0.7005(3) -0.25122(19) 0.124(2) Uani 1 1 d . . . . .
H83A H 0.582076 0.709742 -0.254809 0.185 Uiso 1 1 calc GR . . . .
H83B H 0.672405 0.666206 -0.265444 0.185 Uiso 1 1 calc GR . . . .
H83C H 0.688241 0.736903 -0.267599 0.185 Uiso 1 1 calc GR . . . .
C84 C 0.7613(3) 0.6763(2) -0.19349(16) 0.0838(12) Uani 1 1 d . . . . .
H84A H 0.793785 0.715083 -0.211018 0.126 Uiso 1 1 calc GR . . . .
H84B H 0.790211 0.643016 -0.207755 0.126 Uiso 1 1 calc GR . . . .
H84C H 0.768044 0.666928 -0.159751 0.126 Uiso 1 1 calc GR . . . .
Ni1A Ni 0.66675(3) 0.46190(2) 0.54248(2) 0.04371(13) Uani 1 1 d . . . . .
O1A O 0.6633(3) 0.17660(14) 0.64725(13) 0.1179(13) Uani 1 1 d . . . . .
O2A O 0.7586(4) 0.22663(14) 0.67419(13) 0.1246(15) Uani 1 1 d . . . . .
N1A N 0.65573(18) 0.38046(11) 0.57493(8) 0.0486(5) Uani 1 1 d . . . . .
N2A N 0.71166(17) 0.48360(11) 0.59094(8) 0.0462(5) Uani 1 1 d . . . . .
N3A N 0.69959(17) 0.53967(11) 0.50663(8) 0.0449(5) Uani 1 1 d . . . . .
N4A N 0.63542(17) 0.43806(11) 0.49104(8) 0.0461(5) Uani 1 1 d . . . . .
N5A N 0.7007(3) 0.22577(15) 0.64751(12) 0.0835(10) Uani 1 1 d . . . . .
N6A N 0.74604(16) 0.57446(11) 0.69472(8) 0.0450(5) Uani 1 1 d . . . . .
N7A N 0.48213(17) 0.37220(12) 0.40561(9) 0.0493(6) Uani 1 1 d . . . . .
C1A C 0.6300(2) 0.34165(14) 0.54814(10) 0.0497(6) Uani 1 1 d . . . . .
C2A C 0.6409(3) 0.27982(15) 0.57329(11) 0.0559(7) Uani 1 1 d . . . . .
H2A H 0.626306 0.243986 0.564580 0.067 Uiso 1 1 calc R . . . .
C3A C 0.6787(3) 0.28227(15) 0.61471(11) 0.0598(8) Uani 1 1 d . . . . .
C4A C 0.6895(2) 0.34658(14) 0.61503(10) 0.0511(7) Uani 1 1 d . . . . .
C5A C 0.7298(2) 0.38060(14) 0.64535(10) 0.0489(6) Uani 1 1 d . . . . .
C6A C 0.7364(2) 0.44481(13) 0.63362(10) 0.0454(6) Uani 1 1 d . . . . .
C7A C 0.7814(2) 0.48764(13) 0.65785(10) 0.0443(6) Uani 1 1 d . . . . .
H7A H 0.843489 0.470032 0.666607 0.053 Uiso 1 1 calc R . . . .
C8A C 0.7988(2) 0.55080(13) 0.61754(10) 0.0445(6) Uani 1 1 d . . . . .
H8A H 0.868750 0.559844 0.606101 0.053 Uiso 1 1 calc R . . . .
C9A C 0.7524(2) 0.54034(13) 0.57764(10) 0.0455(6) Uani 1 1 d . . . . .
C10A C 0.7470(2) 0.57437(13) 0.52944(10) 0.0475(6) Uani 1 1 d . . . . .
C11A C 0.7936(2) 0.62455(14) 0.49227(11) 0.0533(7) Uani 1 1 d . . . . .
H11A H 0.828318 0.656892 0.496642 0.064 Uiso 1 1 calc R . . . .
C12A C 0.7780(2) 0.61658(14) 0.44785(11) 0.0547(7) Uani 1 1 d . . . . .
H12A H 0.800850 0.642679 0.417037 0.066 Uiso 1 1 calc R . . . .
C13A C 0.7210(2) 0.56166(13) 0.45767(10) 0.0472(6) Uani 1 1 d . . . . .
C14A C 0.6951(2) 0.52696(14) 0.42418(10) 0.0465(6) Uani 1 1 d . . . . .
C15A C 0.6515(2) 0.46937(13) 0.44068(10) 0.0454(6) Uani 1 1 d . . . . .
C16A C 0.6264(2) 0.42243(13) 0.41372(10) 0.0456(6) Uani 1 1 d . . . . .
H16A H 0.682873 0.416040 0.389058 0.055 Uiso 1 1 calc R . . . .
C17A C 0.6033(2) 0.36065(14) 0.45495(10) 0.0474(6) Uani 1 1 d . . . . .
H17A H 0.645174 0.325680 0.447606 0.057 Uiso 1 1 calc R . . . .
C18A C 0.6206(2) 0.37691(14) 0.49981(10) 0.0464(6) Uani 1 1 d . . . . .
C19A C 0.7707(2) 0.34537(14) 0.68948(10) 0.0522(7) Uani 1 1 d . . . . .
C20A C 0.7068(3) 0.31742(14) 0.73281(12) 0.0583(8) Uani 1 1 d . . . . .
C21A C 0.7462(3) 0.29077(16) 0.77463(12) 0.0689(9) Uani 1 1 d . . . . .
H21A H 0.704102 0.272537 0.803686 0.083 Uiso 1 1 calc R . . . .
C22A C 0.8453(3) 0.29051(16) 0.77439(13) 0.0689(9) Uani 1 1 d . . . . .
C23A C 0.9065(3) 0.31537(16) 0.73117(12) 0.0642(8) Uani 1 1 d . . . . .
H23A H 0.973506 0.314291 0.730456 0.077 Uiso 1 1 calc R . . . .
C24A C 0.8720(3) 0.34250(14) 0.68778(12) 0.0569(7) Uani 1 1 d . . . . .
C25A C 0.5999(3) 0.31475(18) 0.73381(13) 0.0725(10) Uani 1 1 d . . . . .
H25D H 0.578792 0.353627 0.714376 0.109 Uiso 1 1 calc GR . . . .
H25E H 0.565048 0.308163 0.767013 0.109 Uiso 1 1 calc GR . . . .
H25F H 0.586917 0.280734 0.720682 0.109 Uiso 1 1 calc GR . . . .
C26A C 0.8829(4) 0.2632(2) 0.82134(15) 0.0896(13) Uani 1 1 d . . . . .
H26D H 0.944121 0.242079 0.814211 0.134 Uiso 1 1 calc GR . . . .
H26E H 0.836274 0.233747 0.843512 0.134 Uiso 1 1 calc GR . . . .
H26F H 0.892066 0.296368 0.836162 0.134 Uiso 1 1 calc GR . . . .
C27A C 0.9446(3) 0.36577(18) 0.64130(13) 0.0694(9) Uani 1 1 d . . . . .
H27D H 0.936087 0.343690 0.617589 0.104 Uiso 1 1 calc GR . . . .
H27E H 1.009749 0.358554 0.647955 0.104 Uiso 1 1 calc GR . . . .
H27F H 0.934622 0.409967 0.628605 0.104 Uiso 1 1 calc GR . . . .
C28A C 0.7147(2) 0.50939(14) 0.70253(10) 0.0490(6) Uani 1 1 d . . . . .
H28A H 0.646442 0.510224 0.698465 0.059 Uiso 1 1 calc R . . . .
C29A C 0.7203(2) 0.47248(14) 0.75400(11) 0.0521(7) Uani 1 1 d . . . . .
C30A C 0.6482(3) 0.42999(17) 0.78173(12) 0.0645(8) Uani 1 1 d . . . . .
H30A H 0.597008 0.422423 0.767557 0.077 Uiso 1 1 calc R . . . .
C31A C 0.6505(3) 0.39892(19) 0.82938(13) 0.0794(11) Uani 1 1 d . . . . .
H31A H 0.600939 0.371239 0.847574 0.095 Uiso 1 1 calc R . . . .
C32A C 0.7287(4) 0.40959(19) 0.85015(13) 0.0833(12) Uani 1 1 d . . . . .
H32A H 0.732995 0.387505 0.881943 0.100 Uiso 1 1 calc R . . . .
C33A C 0.7982(3) 0.45213(17) 0.82396(12) 0.0679(9) Uani 1 1 d . . . . .
H33A H 0.848691 0.459785 0.838541 0.081 Uiso 1 1 calc R . . . .
C34A C 0.7957(2) 0.48465(15) 0.77571(10) 0.0531(7) Uani 1 1 d . . . . .
C35A C 0.8636(2) 0.53606(14) 0.74823(10) 0.0469(6) Uani 1 1 d . . . . .
C36A C 0.9510(2) 0.54506(15) 0.76270(11) 0.0525(7) Uani 1 1 d . . . . .
H36A H 0.970406 0.514853 0.788350 0.063 Uiso 1 1 calc R . . . .
C37A C 1.0093(2) 0.59675(15) 0.74050(11) 0.0523(7) Uani 1 1 d . . . . .
C38A C 0.9787(2) 0.64098(14) 0.70243(11) 0.0500(6) Uani 1 1 d . . . . .
H38A H 1.016753 0.676524 0.687277 0.060 Uiso 1 1 calc R . . . .
C39A C 0.8930(2) 0.63441(13) 0.68581(10) 0.0458(6) Uani 1 1 d . . . . .
C40A C 0.83604(19) 0.58087(13) 0.70875(10) 0.0439(6) Uani 1 1 d . . . . .
C41A C 0.8600(2) 0.68250(14) 0.64612(11) 0.0513(7) Uani 1 1 d . . . . .
C42A C 0.8977(3) 0.74309(15) 0.62929(13) 0.0652(9) Uani 1 1 d . . . . .
H42A H 0.945844 0.754802 0.643506 0.078 Uiso 1 1 calc R . . . .
C43A C 0.8641(3) 0.78577(17) 0.59170(15) 0.0775(11) Uani 1 1 d . . . . .
H43A H 0.889495 0.826202 0.580719 0.093 Uiso 1 1 calc R . . . .
C44A C 0.7924(3) 0.76863(17) 0.57010(14) 0.0773(11) Uani 1 1 d . . . . .
H44A H 0.770654 0.797387 0.544373 0.093 Uiso 1 1 calc R . . . .
C45A C 0.7538(3) 0.70979(15) 0.58656(12) 0.0632(8) Uani 1 1 d . . . . .
H45A H 0.705183 0.698680 0.572335 0.076 Uiso 1 1 calc R . . . .
C46A C 0.7869(2) 0.66636(14) 0.62450(11) 0.0509(7) Uani 1 1 d . . . . .
C47A C 0.7448(2) 0.60190(13) 0.64279(10) 0.0465(6) Uani 1 1 d . . . . .
H47A H 0.676677 0.604452 0.638312 0.056 Uiso 1 1 calc R . . . .
C48A C 1.1032(2) 0.60775(18) 0.75751(13) 0.0659(9) Uani 1 1 d . . . . .
C49A C 1.1344(3) 0.5499(2) 0.79346(15) 0.0786(11) Uani 1 1 d . . . . .
H49D H 1.083567 0.538806 0.821961 0.118 Uiso 1 1 calc GR . . . .
H49E H 1.193314 0.558789 0.802997 0.118 Uiso 1 1 calc GR . . . .
H49F H 1.146078 0.515490 0.778096 0.118 Uiso 1 1 calc GR . . . .
C50A C 1.0837(3) 0.6621(2) 0.78239(17) 0.0886(13) Uani 1 1 d . . . . .
H50D H 1.068370 0.699425 0.759178 0.133 Uiso 1 1 calc GR . . . .
H50E H 1.140885 0.669130 0.794203 0.133 Uiso 1 1 calc GR . . . .
H50F H 1.029644 0.651776 0.809414 0.133 Uiso 1 1 calc GR . . . .
C51A C 1.1880(3) 0.6236(3) 0.71274(16) 0.0957(14) Uani 1 1 d . . . . .
H51D H 1.196372 0.590046 0.696505 0.144 Uiso 1 1 calc GR . . . .
H51E H 1.247294 0.628762 0.723563 0.144 Uiso 1 1 calc GR . . . .
H51F H 1.173037 0.661885 0.690371 0.144 Uiso 1 1 calc GR . . . .
C52A C 0.7331(2) 0.55583(14) 0.37130(10) 0.0478(6) Uani 1 1 d . . . . .
C53A C 0.6911(2) 0.61135(14) 0.34620(11) 0.0532(7) Uani 1 1 d . . . . .
C54A C 0.7331(3) 0.63882(15) 0.29802(11) 0.0598(8) Uani 1 1 d . . . . .
H54A H 0.704958 0.675186 0.281421 0.072 Uiso 1 1 calc R . . . .
C55A C 0.8158(3) 0.61402(17) 0.27367(12) 0.0646(9) Uani 1 1 d . . . . .
C56A C 0.8582(3) 0.56089(17) 0.29930(12) 0.0629(8) Uani 1 1 d . . . . .
H56A H 0.914726 0.544480 0.283609 0.076 Uiso 1 1 calc R . . . .
C57A C 0.8195(2) 0.53112(15) 0.34771(11) 0.0529(7) Uani 1 1 d . . . . .
C58A C 0.6030(3) 0.64172(15) 0.37068(12) 0.0608(8) Uani 1 1 d . . . . .
H58D H 0.565512 0.610417 0.396365 0.091 Uiso 1 1 calc GR . . . .
H58E H 0.563405 0.661040 0.346989 0.091 Uiso 1 1 calc GR . . . .
H58F H 0.623842 0.673101 0.384353 0.091 Uiso 1 1 calc GR . . . .
C59A C 0.8586(4) 0.6442(2) 0.22069(13) 0.0856(12) Uani 1 1 d . . . . .
H59D H 0.818715 0.634502 0.199892 0.128 Uiso 1 1 calc GR . . . .
H59E H 0.923741 0.628391 0.212617 0.128 Uiso 1 1 calc GR . . . .
H59F H 0.860646 0.688965 0.215922 0.128 Uiso 1 1 calc GR . . . .
C60A C 0.8749(2) 0.47713(17) 0.37377(13) 0.0634(8) Uani 1 1 d . . . . .
H60D H 0.885264 0.484767 0.403850 0.095 Uiso 1 1 calc GR . . . .
H60E H 0.936871 0.472714 0.353331 0.095 Uiso 1 1 calc GR . . . .
H60F H 0.837992 0.439247 0.380863 0.095 Uiso 1 1 calc GR . . . .
C61A C 0.5305(2) 0.43408(14) 0.39068(11) 0.0516(7) Uani 1 1 d . . . . .
H61A H 0.487884 0.462811 0.406624 0.062 Uiso 1 1 calc R . . . .
C62A C 0.5445(2) 0.46104(14) 0.33671(11) 0.0536(7) Uani 1 1 d . . . . .
C63A C 0.5507(3) 0.52586(16) 0.31771(13) 0.0657(9) Uani 1 1 d . . . . .
H63A H 0.539638 0.552109 0.339001 0.079 Uiso 1 1 calc R . . . .
C64A C 0.5728(3) 0.55176(17) 0.26787(14) 0.0728(10) Uani 1 1 d . . . . .
H64A H 0.580582 0.594969 0.255690 0.087 Uiso 1 1 calc R . . . .
C65A C 0.5835(3) 0.51287(17) 0.23604(14) 0.0712(9) Uani 1 1 d . . . . .
H65A H 0.597909 0.530122 0.202353 0.085 Uiso 1 1 calc R . . . .
C66A C 0.5730(3) 0.44890(16) 0.25402(12) 0.0622(8) Uani 1 1 d . . . . .
H66A H 0.577370 0.423414 0.232353 0.075 Uiso 1 1 calc R . . . .
C67A C 0.5556(2) 0.42175(15) 0.30466(11) 0.0527(7) Uani 1 1 d . . . . .
C68A C 0.5497(2) 0.35362(14) 0.32527(11) 0.0489(6) Uani 1 1 d . . . . .
C69A C 0.5796(2) 0.31112(15) 0.29664(11) 0.0510(7) Uani 1 1 d . . . . .
H69A H 0.601221 0.326800 0.263109 0.061 Uiso 1 1 calc R . . . .
C70A C 0.5787(2) 0.24670(15) 0.31568(11) 0.0519(7) Uani 1 1 d . . . . .
C71A C 0.5424(2) 0.22506(15) 0.36552(11) 0.0544(7) Uani 1 1 d . . . . .
H71A H 0.539666 0.181907 0.379161 0.065 Uiso 1 1 calc R . . . .
C72A C 0.5099(2) 0.26496(14) 0.39598(11) 0.0501(7) Uani 1 1 d . . . . .
C73A C 0.51624(19) 0.33039(14) 0.37569(10) 0.0468(6) Uani 1 1 d . . . . .
C74A C 0.4694(2) 0.24071(16) 0.44868(11) 0.0552(7) Uani 1 1 d . . . . .
C75A C 0.4377(3) 0.17895(17) 0.46957(13) 0.0672(9) Uani 1 1 d . . . . .
H75A H 0.441918 0.150998 0.449814 0.081 Uiso 1 1 calc R . . . .
C76A C 0.4001(3) 0.1588(2) 0.51909(13) 0.0806(11) Uani 1 1 d . . . . .
H76A H 0.381200 0.117122 0.532499 0.097 Uiso 1 1 calc R . . . .
C77A C 0.3904(3) 0.1997(2) 0.54872(14) 0.0837(12) Uani 1 1 d . . . . .
H77A H 0.364760 0.186094 0.582049 0.100 Uiso 1 1 calc R . . . .
C78A C 0.4191(3) 0.26125(19) 0.52848(12) 0.0715(10) Uani 1 1 d . . . . .
H78A H 0.411690 0.289309 0.548292 0.086 Uiso 1 1 calc R . . . .
C79A C 0.4590(2) 0.28193(16) 0.47899(11) 0.0547(7) Uani 1 1 d . . . . .
C80A C 0.4927(2) 0.34836(15) 0.45684(11) 0.0510(7) Uani 1 1 d . . . . .
H80A H 0.453203 0.375154 0.475926 0.061 Uiso 1 1 calc R . . . .
C81A C 0.6224(3) 0.20054(16) 0.28517(12) 0.0602(8) Uani 1 1 d . . . . .
C82A C 0.5538(4) 0.14596(19) 0.29385(16) 0.0847(12) Uani 1 1 d . . . . .
H82D H 0.546158 0.122378 0.327449 0.127 Uiso 1 1 calc GR . . . .
H82E H 0.580643 0.119187 0.272770 0.127 Uiso 1 1 calc GR . . . .
H82F H 0.491215 0.161773 0.286820 0.127 Uiso 1 1 calc GR . . . .
C83A C 0.6449(3) 0.23168(18) 0.23028(13) 0.0729(10) Uani 1 1 d . . . . .
H83D H 0.586446 0.250896 0.219962 0.109 Uiso 1 1 calc GR . . . .
H83E H 0.668379 0.200544 0.212596 0.109 Uiso 1 1 calc GR . . . .
H83F H 0.693975 0.263188 0.223764 0.109 Uiso 1 1 calc GR . . . .
C84A C 0.7193(3) 0.1768(2) 0.30165(16) 0.0862(12) Uani 1 1 d . . . . .
H84D H 0.759668 0.212061 0.298583 0.129 Uiso 1 1 calc GR . . . .
H84E H 0.752585 0.150595 0.281415 0.129 Uiso 1 1 calc GR . . . .
H84F H 0.706005 0.153033 0.335237 0.129 Uiso 1 1 calc GR . . . .
C85 C 0.4728(8) 0.4682(4) -0.0845(4) 0.277(8) Uani 1 1 d . . . . .
H85A H 0.515218 0.471728 -0.115732 0.416 Uiso 1 1 calc GR . . . .
H85B H 0.508080 0.479111 -0.062285 0.416 Uiso 1 1 calc GR . . . .
H85C H 0.417891 0.496108 -0.088427 0.416 Uiso 1 1 calc GR . . . .
C86 C 0.4351(6) 0.3978(4) -0.0630(3) 0.157(3) Uani 1 1 d . . . . .
H86A H 0.406438 0.385058 -0.087163 0.189 Uiso 1 1 calc R . . . .
H86B H 0.489957 0.370045 -0.056259 0.189 Uiso 1 1 calc R . . . .
C87 C 0.3634(6) 0.3921(3) -0.0186(3) 0.158(3) Uani 1 1 d . . . . .
H87A H 0.306776 0.417600 -0.026378 0.190 Uiso 1 1 calc R . . . .
H87B H 0.390577 0.409126 0.003940 0.190 Uiso 1 1 calc R . . . .
C88 C 0.3286(4) 0.3236(3) 0.0078(2) 0.1091(17) Uani 1 1 d . . . . .
H88A H 0.308109 0.304736 -0.015703 0.131 Uiso 1 1 calc R . . . .
H88B H 0.383476 0.299157 0.019117 0.131 Uiso 1 1 calc R . . . .
C89 C 0.2468(5) 0.3198(4) 0.0502(2) 0.131(2) Uani 1 1 d . . . . .
H89A H 0.263529 0.344718 0.070836 0.157 Uiso 1 1 calc R . . . .
H89B H 0.189148 0.338806 0.037947 0.157 Uiso 1 1 calc R . . . .
C90 C 0.2216(4) 0.2556(3) 0.0809(2) 0.124(2) Uani 1 1 d . . . . .
H90A H 0.205291 0.230260 0.060865 0.185 Uiso 1 1 calc GR . . . .
H90B H 0.166621 0.257685 0.106444 0.185 Uiso 1 1 calc GR . . . .
H90C H 0.276576 0.237256 0.095120 0.185 Uiso 1 1 calc GR . . . .
C91 C 0.9090(4) 0.9149(3) 0.0102(2) 0.127(2) Uani 1 1 d . . . . .
H91A H 0.949562 0.928210 -0.021667 0.190 Uiso 1 1 calc GR . . . .
H91B H 0.947011 0.913426 0.034936 0.190 Uiso 1 1 calc GR . . . .
H91C H 0.855736 0.944173 0.013364 0.190 Uiso 1 1 calc GR . . . .
C92 C 0.8691(5) 0.8507(4) 0.0164(3) 0.161(3) Uani 1 1 d . . . . .
H92A H 0.801437 0.850374 0.033066 0.193 Uiso 1 1 calc R . . . .
H92B H 0.868572 0.845556 -0.016150 0.193 Uiso 1 1 calc R . . . .
C93 C 0.9157(5) 0.7969(4) 0.0417(2) 0.131(2) Uani 1 1 d . . . . .
H93A H 0.922606 0.804963 0.072507 0.157 Uiso 1 1 calc R . . . .
H93B H 0.981324 0.795777 0.022830 0.157 Uiso 1 1 calc R . . . .
C94 C 0.8779(5) 0.7345(4) 0.0532(3) 0.141(3) Uani 1 1 d . . . . .
H94A H 0.871782 0.725635 0.022528 0.169 Uiso 1 1 calc R . . . .
H94B H 0.812150 0.735071 0.072094 0.169 Uiso 1 1 calc R . . . .
C95 C 0.9293(9) 0.6814(4) 0.0797(3) 0.183(4) Uani 1 1 d . . . . .
H95A H 0.933642 0.688609 0.111170 0.219 Uiso 1 1 calc R . . . .
H95B H 0.995521 0.680298 0.061492 0.219 Uiso 1 1 calc R . . . .
C96 C 0.8843(10) 0.6180(5) 0.0887(3) 0.230(6) Uani 1 1 d . . . . .
H96A H 0.829205 0.622222 0.072632 0.345 Uiso 1 1 calc GR . . . .
H96B H 0.863182 0.601130 0.123305 0.345 Uiso 1 1 calc GR . . . .
H96C H 0.931913 0.590253 0.075886 0.345 Uiso 1 1 calc GR . . . .
C97 C 0.9117(4) 0.5387(3) -0.08748(18) 0.1080(16) Uani 1 1 d . . . . .
H97A H 0.896563 0.546507 -0.119704 0.162 Uiso 1 1 calc GR . . . .
H97B H 0.976251 0.520923 -0.087755 0.162 Uiso 1 1 calc GR . . . .
H97C H 0.908861 0.577497 -0.077785 0.162 Uiso 1 1 calc GR . . . .
C98 C 0.8389(4) 0.4937(2) -0.05188(15) 0.0922(13) Uani 1 1 d . . . . .
H98A H 0.773756 0.510548 -0.054212 0.111 Uiso 1 1 calc R . . . .
H98B H 0.843975 0.454375 -0.061661 0.111 Uiso 1 1 calc R . . . .
C99 C 0.8501(3) 0.4800(2) 0.00048(15) 0.0800(11) Uani 1 1 d . . . . .
H99A H 0.846995 0.519344 0.010028 0.096 Uiso 1 1 calc R . . . .
H99B H 0.914557 0.461846 0.003027 0.096 Uiso 1 1 calc R . . . .
C100 C 0.7744(3) 0.43578(19) 0.03649(13) 0.0728(9) Uani 1 1 d . . . . .
H10A H 0.709728 0.452139 0.032199 0.087 Uiso 1 1 calc R . . . .
H10B H 0.781041 0.395226 0.028652 0.087 Uiso 1 1 calc R . . . .
C101 C 0.7818(3) 0.4263(2) 0.08989(15) 0.0834(11) Uani 1 1 d . . . . .
H10C H 0.772830 0.466564 0.098239 0.100 Uiso 1 1 calc R . . . .
H10D H 0.846945 0.411019 0.094203 0.100 Uiso 1 1 calc R . . . .
C102 C 0.7069(3) 0.3803(2) 0.12482(16) 0.0890(12) Uani 1 1 d . . . . .
H10E H 0.642334 0.394213 0.119790 0.134 Uiso 1 1 calc GR . . . .
H10F H 0.712041 0.378214 0.158047 0.134 Uiso 1 1 calc GR . . . .
H10G H 0.719007 0.339398 0.118686 0.134 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
Ni1 N1 1.806(2) . ?
Ni1 N2 1.804(2) . ?
Ni1 N3 1.801(2) . ?
Ni1 N4 1.824(2) . ?
O1 N5 1.239(4) . ?
O2 N5 1.219(4) . ?
N1 C1 1.387(3) . ?
N1 C4 1.343(4) . ?
N2 C6 1.399(4) . ?
N2 C9 1.345(4) . ?
N3 C10 1.392(3) . ?
N3 C13 1.343(3) . ?
N4 C15 1.412(4) . ?
N4 C18 1.324(4) . ?
N5 C3 1.415(4) . ?
N6 C28 1.469(3) . ?
N6 C40 1.418(3) . ?
N6 C47 1.454(4) . ?
N7 C61 1.476(4) . ?
N7 C73 1.419(3) . ?
N7 C80 1.465(3) . ?
C1 C2 1.386(4) . ?
C1 C18 1.432(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.446(4) . ?
C4 C5 1.495(4) . ?
C5 C6 1.363(4) . ?
C5 C19 1.504(4) . ?
C6 C7 1.529(4) . ?
C7 C8 1.554(4) . ?
C7 C28 1.583(4) . ?
C8 C9 1.500(4) . ?
C8 C47 1.580(4) . ?
C9 C10 1.409(4) . ?
C10 C11 1.406(4) . ?
C11 C12 1.388(4) . ?
C12 C13 1.426(4) . ?
C13 C14 1.470(4) . ?
C14 C15 1.368(4) . ?
C14 C52 1.495(4) . ?
C15 C16 1.527(4) . ?
C16 C17 1.554(4) . ?
C16 C61 1.580(4) . ?
C17 C18 1.482(4) . ?
C17 C80 1.569(3) . ?
C19 C20 1.388(5) . ?
C19 C24 1.410(5) . ?
C20 C21 1.395(4) . ?
C20 C25 1.500(5) . ?
C21 C22 1.378(6) . ?
C22 C23 1.403(6) . ?
C22 C26 1.504(5) . ?
C23 C24 1.390(4) . ?
C24 C27 1.517(5) . ?
C28 C29 1.491(4) . ?
C29 C30 1.382(4) . ?
C29 C34 1.402(4) . ?
C30 C31 1.380(5) . ?
C31 C32 1.384(5) . ?
C32 C33 1.382(5) . ?
C33 C34 1.393(4) . ?
C34 C35 1.474(4) . ?
C35 C36 1.391(4) . ?
C35 C40 1.406(4) . ?
C36 C37 1.398(4) . ?
C37 C38 1.378(4) . ?
C37 C48 1.534(4) . ?
C38 C39 1.410(4) . ?
C39 C40 1.403(4) . ?
C39 C41 1.464(4) . ?
C41 C42 1.396(4) . ?
C41 C46 1.403(4) . ?
C42 C43 1.378(5) . ?
C43 C44 1.382(5) . ?
C44 C45 1.382(4) . ?
C45 C46 1.380(4) . ?
C46 C47 1.499(4) . ?
C48 C49 1.527(5) . ?
C48 C50 1.544(5) . ?
C48 C51 1.524(5) . ?
C52 C53 1.414(4) . ?
C52 C57 1.403(4) . ?
C53 C54 1.379(4) . ?
C53 C58 1.511(5) . ?
C54 C55 1.392(5) . ?
C55 C56 1.371(5) . ?
C55 C59 1.508(5) . ?
C56 C57 1.399(5) . ?
C57 C60 1.497(5) . ?
C61 C62 1.501(4) . ?
C62 C63 1.391(4) . ?
C62 C67 1.395(4) . ?
C63 C64 1.378(5) . ?
C64 C65 1.369(5) . ?
C65 C66 1.378(5) . ?
C66 C67 1.402(4) . ?
C67 C68 1.470(4) . ?
C68 C69 1.386(4) . ?
C68 C73 1.406(4) . ?
C69 C70 1.389(5) . ?
C70 C71 1.389(4) . ?
C70 C81 1.537(4) . ?
C71 C72 1.397(4) . ?
C72 C73 1.410(4) . ?
C72 C74 1.467(4) . ?
C74 C75 1.398(4) . ?
C74 C79 1.402(4) . ?
C75 C76 1.389(4) . ?
C76 C77 1.385(5) . ?
C77 C78 1.375(4) . ?
C78 C79 1.386(4) . ?
C79 C80 1.492(4) . ?
C81 C82 1.499(6) . ?
C81 C83 1.535(6) . ?
C81 C84 1.505(5) . ?
Ni1A N1A 1.796(2) . ?
Ni1A N2A 1.809(2) . ?
Ni1A N3A 1.789(2) . ?
Ni1A N4A 1.823(2) . ?
O1A N5A 1.230(4) . ?
O2A N5A 1.221(4) . ?
N1A C1A 1.389(3) . ?
N1A C4A 1.356(4) . ?
N2A C6A 1.396(3) . ?
N2A C9A 1.334(4) . ?
N3A C10A 1.390(3) . ?
N3A C13A 1.343(4) . ?
N4A C15A 1.413(4) . ?
N4A C18A 1.325(4) . ?
N5A C3A 1.414(5) . ?
N6A C28A 1.470(4) . ?
N6A C40A 1.416(3) . ?
N6A C47A 1.462(4) . ?
N7A C61A 1.478(4) . ?
N7A C73A 1.416(3) . ?
N7A C80A 1.464(4) . ?
C1A C2A 1.383(4) . ?
C1A C18A 1.434(4) . ?
C2A C3A 1.406(4) . ?
C3A C4A 1.434(4) . ?
C4A C5A 1.486(4) . ?
C5A C6A 1.370(4) . ?
C5A C19A 1.504(4) . ?
C6A C7A 1.529(4) . ?
C7A C8A 1.561(4) . ?
C7A C28A 1.592(4) . ?
C8A C9A 1.493(3) . ?
C8A C47A 1.569(4) . ?
C9A C10A 1.410(4) . ?
C10A C11A 1.410(4) . ?
C11A C12A 1.391(4) . ?
C12A C13A 1.421(4) . ?
C13A C14A 1.477(4) . ?
C14A C15A 1.367(4) . ?
C14A C52A 1.490(4) . ?
C15A C16A 1.532(4) . ?
C16A C17A 1.559(4) . ?
C16A C61A 1.586(4) . ?
C17A C18A 1.487(4) . ?
C17A C80A 1.569(4) . ?
C19A C20A 1.399(5) . ?
C19A C24A 1.402(5) . ?
C20A C21A 1.396(5) . ?
C20A C25A 1.489(5) . ?
C21A C22A 1.380(6) . ?
C22A C23A 1.363(5) . ?
C22A C26A 1.510(5) . ?
C23A C24A 1.401(4) . ?
C24A C27A 1.500(5) . ?
C28A C29A 1.508(4) . ?
C29A C30A 1.389(4) . ?
C29A C34A 1.393(4) . ?
C30A C31A 1.370(5) . ?
C31A C32A 1.398(6) . ?
C32A C33A 1.356(5) . ?
C33A C34A 1.394(4) . ?
C34A C35A 1.473(4) . ?
C35A C36A 1.402(4) . ?
C35A C40A 1.401(4) . ?
C36A C37A 1.375(4) . ?
C37A C38A 1.384(4) . ?
C37A C48A 1.536(4) . ?
C38A C39A 1.399(4) . ?
C39A C40A 1.399(4) . ?
C39A C41A 1.471(4) . ?
C41A C42A 1.393(4) . ?
C41A C46A 1.397(4) . ?
C42A C43A 1.377(5) . ?
C43A C44A 1.390(5) . ?
C44A C45A 1.362(5) . ?
C45A C46A 1.388(4) . ?
C46A C47A 1.492(4) . ?
C48A C49A 1.523(5) . ?
C48A C50A 1.529(5) . ?
C48A C51A 1.547(6) . ?
C52A C53A 1.411(4) . ?
C52A C57A 1.413(4) . ?
C53A C54A 1.385(4) . ?
C53A C58A 1.502(5) . ?
C54A C55A 1.386(5) . ?
C55A C56A 1.383(5) . ?
C55A C59A 1.512(5) . ?
C56A C57A 1.391(5) . ?
C57A C60A 1.495(4) . ?
C61A C62A 1.489(4) . ?
C62A C63A 1.392(5) . ?
C62A C67A 1.398(4) . ?
C63A C64A 1.378(5) . ?
C64A C65A 1.387(5) . ?
C65A C66A 1.375(5) . ?
C66A C67A 1.402(4) . ?
C67A C68A 1.465(4) . ?
C68A C69A 1.392(4) . ?
C68A C73A 1.400(4) . ?
C69A C70A 1.383(4) . ?
C70A C71A 1.388(4) . ?
C70A C81A 1.531(4) . ?
C71A C72A 1.390(4) . ?
C72A C73A 1.409(4) . ?
C72A C74A 1.476(4) . ?
C74A C75A 1.396(5) . ?
C74A C79A 1.393(4) . ?
C75A C76A 1.380(5) . ?
C76A C77A 1.374(6) . ?
C77A C78A 1.378(5) . ?
C78A C79A 1.387(5) . ?
C79A C80A 1.499(5) . ?
C81A C82A 1.518(5) . ?
C81A C83A 1.527(5) . ?
C81A C84A 1.538(5) . ?
C85 C86 1.591(11) . ?
C86 C87 1.439(9) . ?
C87 C88 1.562(9) . ?
C88 C89 1.484(8) . ?
C89 C90 1.482(8) . ?
C91 C92 1.504(9) . ?
C92 C93 1.417(9) . ?
C93 C94 1.434(9) . ?
C94 C95 1.457(11) . ?
C95 C96 1.501(11) . ?
C97 C98 1.498(7) . ?
C98 C99 1.494(6) . ?
C99 C100 1.518(6) . ?
C100 C101 1.517(5) . ?
C101 C102 1.521(6) . ?

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 N4 86.58(10) . . ?
N2 Ni1 N1 93.22(10) . . ?
N2 Ni1 N4 172.39(10) . . ?
N3 Ni1 N1 169.53(10) . . ?
N3 Ni1 N2 85.91(10) . . ?
N3 Ni1 N4 92.91(10) . . ?
C1 N1 Ni1 113.36(18) . . ?
C4 N1 Ni1 131.29(19) . . ?
C4 N1 C1 112.0(2) . . ?
C6 N2 Ni1 128.61(18) . . ?
C9 N2 Ni1 113.97(18) . . ?
C9 N2 C6 113.4(2) . . ?
C10 N3 Ni1 114.60(19) . . ?
C13 N3 Ni1 129.54(17) . . ?
C13 N3 C10 109.9(2) . . ?
C15 N4 Ni1 129.73(18) . . ?
C18 N4 Ni1 114.15(19) . . ?
C18 N4 C15 113.2(2) . . ?
O1 N5 C3 118.2(3) . . ?
O2 N5 O1 121.6(3) . . ?
O2 N5 C3 120.2(3) . . ?
C40 N6 C28 115.4(2) . . ?
C40 N6 C47 115.6(2) . . ?
C47 N6 C28 103.75(19) . . ?
C73 N7 C61 115.1(2) . . ?
C73 N7 C80 113.3(2) . . ?
C80 N7 C61 102.85(19) . . ?
N1 C1 C18 111.8(2) . . ?
C2 C1 N1 108.0(2) . . ?
C2 C1 C18 137.6(3) . . ?
C1 C2 C3 106.0(3) . . ?
N5 C3 C4 131.0(3) . . ?
C2 C3 N5 119.1(3) . . ?
C2 C3 C4 109.7(3) . . ?
N1 C4 C3 104.1(2) . . ?
N1 C4 C5 119.6(2) . . ?
C3 C4 C5 136.2(3) . . ?
C4 C5 C19 122.0(2) . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 C19 115.9(2) . . ?
N2 C6 C7 105.8(2) . . ?
C5 C6 N2 123.7(2) . . ?
C5 C6 C7 130.2(2) . . ?
C6 C7 C8 104.6(2) . . ?
C6 C7 C28 116.2(2) . . ?
C8 C7 C28 102.4(2) . . ?
C7 C8 C47 104.8(2) . . ?
C9 C8 C7 103.2(2) . . ?
C9 C8 C47 112.5(2) . . ?
N2 C9 C8 110.4(2) . . ?
N2 C9 C10 114.8(2) . . ?
C10 C9 C8 134.6(3) . . ?
N3 C10 C9 110.3(2) . . ?
N3 C10 C11 107.7(2) . . ?
C11 C10 C9 139.6(3) . . ?
C12 C11 C10 106.8(3) . . ?
C11 C12 C13 108.2(3) . . ?
N3 C13 C12 107.2(2) . . ?
N3 C13 C14 122.1(2) . . ?
C12 C13 C14 130.3(3) . . ?
C13 C14 C52 113.3(2) . . ?
C15 C14 C13 122.4(2) . . ?
C15 C14 C52 124.0(2) . . ?
N4 C15 C16 106.5(2) . . ?
C14 C15 N4 121.2(2) . . ?
C14 C15 C16 131.7(2) . . ?
C15 C16 C17 104.2(2) . . ?
C15 C16 C61 118.6(2) . . ?
C17 C16 C61 103.6(2) . . ?
C16 C17 C80 103.5(2) . . ?
C18 C17 C16 103.9(2) . . ?
C18 C17 C80 114.3(2) . . ?
N4 C18 C1 114.1(2) . . ?
N4 C18 C17 111.1(2) . . ?
C1 C18 C17 134.5(3) . . ?
C20 C19 C5 121.2(3) . . ?
C20 C19 C24 119.8(3) . . ?
C24 C19 C5 119.1(3) . . ?
C19 C20 C21 119.1(3) . . ?
C19 C20 C25 121.2(3) . . ?
C21 C20 C25 119.8(3) . . ?
C22 C21 C20 122.5(4) . . ?
C21 C22 C23 117.7(3) . . ?
C21 C22 C26 122.6(4) . . ?
C23 C22 C26 119.6(4) . . ?
C24 C23 C22 121.4(3) . . ?
C19 C24 C27 123.4(3) . . ?
C23 C24 C19 119.3(3) . . ?
C23 C24 C27 117.4(3) . . ?
N6 C28 C7 102.9(2) . . ?
N6 C28 C29 111.0(2) . . ?
C29 C28 C7 119.1(2) . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 C34 120.1(3) . . ?
C34 C29 C28 119.1(3) . . ?
C31 C30 C29 121.2(3) . . ?
C30 C31 C32 119.3(3) . . ?
C33 C32 C31 120.0(3) . . ?
C32 C33 C34 121.4(3) . . ?
C29 C34 C35 118.4(3) . . ?
C33 C34 C29 118.0(3) . . ?
C33 C34 C35 123.1(3) . . ?
C36 C35 C34 121.8(3) . . ?
C36 C35 C40 118.9(3) . . ?
C40 C35 C34 118.8(2) . . ?
C35 C36 C37 122.2(3) . . ?
C36 C37 C48 118.8(3) . . ?
C38 C37 C36 117.5(3) . . ?
C38 C37 C48 123.5(3) . . ?
C37 C38 C39 122.9(3) . . ?
C38 C39 C41 122.2(3) . . ?
C40 C39 C38 117.9(3) . . ?
C40 C39 C41 119.8(2) . . ?
C35 C40 N6 119.5(2) . . ?
C39 C40 N6 119.6(3) . . ?
C39 C40 C35 120.6(2) . . ?
C42 C41 C39 123.7(3) . . ?
C42 C41 C46 117.8(3) . . ?
C46 C41 C39 118.5(3) . . ?
C43 C42 C41 121.0(3) . . ?
C42 C43 C44 120.7(3) . . ?
C43 C44 C45 119.1(3) . . ?
C46 C45 C44 120.8(3) . . ?
C41 C46 C47 119.4(3) . . ?
C45 C46 C41 120.5(3) . . ?
C45 C46 C47 120.1(2) . . ?
N6 C47 C8 103.4(2) . . ?
N6 C47 C46 113.4(2) . . ?
C46 C47 C8 116.0(2) . . ?
C37 C48 C50 108.2(3) . . ?
C49 C48 C37 110.2(3) . . ?
C49 C48 C50 109.0(3) . . ?
C51 C48 C37 112.2(3) . . ?
C51 C48 C49 109.2(3) . . ?
C51 C48 C50 107.9(3) . . ?
C53 C52 C14 118.9(3) . . ?
C57 C52 C14 121.0(3) . . ?
C57 C52 C53 119.8(3) . . ?
C52 C53 C58 120.9(3) . . ?
C54 C53 C52 119.1(3) . . ?
C54 C53 C58 120.0(3) . . ?
C53 C54 C55 121.8(3) . . ?
C54 C55 C59 120.8(4) . . ?
C56 C55 C54 118.6(3) . . ?
C56 C55 C59 120.6(3) . . ?
C55 C56 C57 122.1(3) . . ?
C52 C57 C60 122.6(3) . . ?
C56 C57 C52 118.6(3) . . ?
C56 C57 C60 118.7(3) . . ?
N7 C61 C16 104.3(2) . . ?
N7 C61 C62 111.7(2) . . ?
C62 C61 C16 116.1(2) . . ?
C63 C62 C61 120.5(3) . . ?
C63 C62 C67 119.9(3) . . ?
C67 C62 C61 119.6(3) . . ?
C64 C63 C62 121.1(3) . . ?
C65 C64 C63 119.4(3) . . ?
C64 C65 C66 120.6(3) . . ?
C65 C66 C67 121.1(3) . . ?
C62 C67 C66 118.0(3) . . ?
C62 C67 C68 118.6(3) . . ?
C66 C67 C68 123.4(3) . . ?
C69 C68 C67 122.5(3) . . ?
C69 C68 C73 118.7(3) . . ?
C73 C68 C67 118.8(2) . . ?
C68 C69 C70 123.6(3) . . ?
C69 C70 C81 120.4(3) . . ?
C71 C70 C69 116.3(3) . . ?
C71 C70 C81 123.3(3) . . ?
C70 C71 C72 123.1(3) . . ?
C71 C72 C73 118.6(3) . . ?
C71 C72 C74 122.4(3) . . ?
C73 C72 C74 118.9(2) . . ?
C68 C73 N7 120.3(3) . . ?
C68 C73 C72 119.5(2) . . ?
C72 C73 N7 120.1(2) . . ?
C75 C74 C72 123.5(2) . . ?
C75 C74 C79 118.2(3) . . ?
C79 C74 C72 118.4(3) . . ?
C76 C75 C74 120.7(3) . . ?
C77 C76 C75 120.5(3) . . ?
C78 C77 C76 119.1(3) . . ?
C77 C78 C79 121.3(3) . . ?
C74 C79 C80 118.4(2) . . ?
C78 C79 C74 120.2(3) . . ?
C78 C79 C80 121.4(2) . . ?
N7 C80 C17 102.8(2) . . ?
N7 C80 C79 113.1(2) . . ?
C79 C80 C17 115.6(2) . . ?
C82 C81 C70 111.9(3) . . ?
C82 C81 C83 109.6(5) . . ?
C82 C81 C84 109.1(5) . . ?
C83 C81 C70 109.4(3) . . ?
C84 C81 C70 109.8(3) . . ?
C84 C81 C83 107.0(3) . . ?
N1A Ni1A N2A 93.08(10) . . ?
N1A Ni1A N4A 86.56(10) . . ?
N2A Ni1A N4A 173.70(11) . . ?
N3A Ni1A N1A 169.98(11) . . ?
N3A Ni1A N2A 85.99(10) . . ?
N3A Ni1A N4A 93.28(10) . . ?
C1A N1A Ni1A 114.13(19) . . ?
C4A N1A Ni1A 132.39(19) . . ?
C4A N1A C1A 111.3(2) . . ?
C6A N2A Ni1A 128.85(19) . . ?
C9A N2A Ni1A 114.11(18) . . ?
C9A N2A C6A 114.0(2) . . ?
C10A N3A Ni1A 114.48(18) . . ?
C13A N3A Ni1A 129.38(18) . . ?
C13A N3A C10A 110.7(2) . . ?
C15A N4A Ni1A 129.68(19) . . ?
C18A N4A Ni1A 113.86(19) . . ?
C18A N4A C15A 113.7(2) . . ?
O1A N5A C3A 118.9(3) . . ?
O2A N5A O1A 121.7(3) . . ?
O2A N5A C3A 119.3(3) . . ?
C40A N6A C28A 115.1(2) . . ?
C40A N6A C47A 114.4(2) . . ?
C47A N6A C28A 103.4(2) . . ?
C73A N7A C61A 115.9(2) . . ?
C73A N7A C80A 114.3(2) . . ?
C80A N7A C61A 103.4(2) . . ?
N1A C1A C18A 110.9(2) . . ?
C2A C1A N1A 108.5(2) . . ?
C2A C1A C18A 139.0(3) . . ?
C1A C2A C3A 105.9(3) . . ?
N5A C3A C4A 130.8(3) . . ?
C2A C3A N5A 119.6(3) . . ?
C2A C3A C4A 109.6(3) . . ?
N1A C4A C3A 104.7(2) . . ?
N1A C4A C5A 118.7(3) . . ?
C3A C4A C5A 136.6(3) . . ?
C4A C5A C19A 120.9(3) . . ?
C6A C5A C4A 122.5(3) . . ?
C6A C5A C19A 116.5(2) . . ?
N2A C6A C7A 106.2(2) . . ?
C5A C6A N2A 123.3(2) . . ?
C5A C6A C7A 130.2(2) . . ?
C6A C7A C8A 104.0(2) . . ?
C6A C7A C28A 118.3(2) . . ?
C8A C7A C28A 102.2(2) . . ?
C7A C8A C47A 104.8(2) . . ?
C9A C8A C7A 103.6(2) . . ?
C9A C8A C47A 113.4(2) . . ?
N2A C9A C8A 110.4(2) . . ?
N2A C9A C10A 114.4(2) . . ?
C10A C9A C8A 135.1(3) . . ?
N3A C10A C9A 110.8(2) . . ?
N3A C10A C11A 106.8(2) . . ?
C9A C10A C11A 140.0(3) . . ?
C12A C11A C10A 107.1(3) . . ?
C11A C12A C13A 108.2(3) . . ?
N3A C13A C12A 106.9(2) . . ?
N3A C13A C14A 122.0(3) . . ?
C12A C13A C14A 130.7(3) . . ?
C13A C14A C52A 114.0(2) . . ?
C15A C14A C13A 122.5(2) . . ?
C15A C14A C52A 123.0(2) . . ?
N4A C15A C16A 106.4(2) . . ?
C14A C15A N4A 120.8(2) . . ?
C14A C15A C16A 132.0(3) . . ?
C15A C16A C17A 103.8(2) . . ?
C15A C16A C61A 118.6(2) . . ?
C17A C16A C61A 103.2(2) . . ?
C16A C17A C80A 104.0(2) . . ?
C18A C17A C16A 104.3(2) . . ?
C18A C17A C80A 112.8(2) . . ?
N4A C18A C1A 114.5(2) . . ?
N4A C18A C17A 110.5(2) . . ?
C1A C18A C17A 134.9(3) . . ?
C20A C19A C5A 119.6(3) . . ?
C20A C19A C24A 120.2(3) . . ?
C24A C19A C5A 120.2(3) . . ?
C19A C20A C25A 120.7(3) . . ?
C21A C20A C19A 118.3(3) . . ?
C21A C20A C25A 121.0(3) . . ?
C22A C21A C20A 122.4(3) . . ?
C21A C22A C26A 119.7(4) . . ?
C23A C22A C21A 118.2(3) . . ?
C23A C22A C26A 122.1(4) . . ?
C22A C23A C24A 122.4(4) . . ?
C19A C24A C27A 122.7(3) . . ?
C23A C24A C19A 118.4(3) . . ?
C23A C24A C27A 118.8(3) . . ?
N6A C28A C7A 102.9(2) . . ?
N6A C28A C29A 110.2(2) . . ?
C29A C28A C7A 118.5(2) . . ?
C30A C29A C28A 121.8(3) . . ?
C30A C29A C34A 118.9(3) . . ?
C34A C29A C28A 119.2(3) . . ?
C31A C30A C29A 121.8(3) . . ?
C30A C31A C32A 118.8(3) . . ?
C33A C32A C31A 120.0(3) . . ?
C32A C33A C34A 121.6(3) . . ?
C29A C34A C33A 118.8(3) . . ?
C29A C34A C35A 118.1(3) . . ?
C33A C34A C35A 122.7(3) . . ?
C36A C35A C34A 122.4(3) . . ?
C40A C35A C34A 118.9(3) . . ?
C40A C35A C36A 118.4(3) . . ?
C37A C36A C35A 122.7(3) . . ?
C36A C37A C38A 117.5(3) . . ?
C36A C37A C48A 122.7(3) . . ?
C38A C37A C48A 119.8(3) . . ?
C37A C38A C39A 122.7(3) . . ?
C38A C39A C40A 118.4(3) . . ?
C38A C39A C41A 122.2(3) . . ?
C40A C39A C41A 119.4(2) . . ?
C35A C40A N6A 119.6(3) . . ?
C39A C40A N6A 119.8(2) . . ?
C39A C40A C35A 120.3(2) . . ?
C42A C41A C39A 123.3(3) . . ?
C42A C41A C46A 118.6(3) . . ?
C46A C41A C39A 118.1(3) . . ?
C43A C42A C41A 120.4(3) . . ?
C42A C43A C44A 120.2(3) . . ?
C45A C44A C43A 120.1(3) . . ?
C44A C45A C46A 120.2(3) . . ?
C41A C46A C47A 119.1(3) . . ?
C45A C46A C41A 120.4(3) . . ?
C45A C46A C47A 120.5(3) . . ?
N6A C47A C8A 103.0(2) . . ?
N6A C47A C46A 113.1(2) . . ?
C46A C47A C8A 115.9(2) . . ?
C37A C48A C51A 109.5(3) . . ?
C49A C48A C37A 112.3(3) . . ?
C49A C48A C50A 109.2(3) . . ?
C49A C48A C51A 107.1(3) . . ?
C50A C48A C37A 107.8(3) . . ?
C50A C48A C51A 110.9(4) . . ?
C53A C52A C14A 121.1(3) . . ?
C53A C52A C57A 119.6(3) . . ?
C57A C52A C14A 119.0(3) . . ?
C52A C53A C58A 121.6(3) . . ?
C54A C53A C52A 118.9(3) . . ?
C54A C53A C58A 119.4(3) . . ?
C53A C54A C55A 122.3(3) . . ?
C54A C55A C59A 121.1(3) . . ?
C56A C55A C54A 118.1(3) . . ?
C56A C55A C59A 120.8(4) . . ?
C55A C56A C57A 122.3(3) . . ?
C52A C57A C60A 122.6(3) . . ?
C56A C57A C52A 118.7(3) . . ?
C56A C57A C60A 118.5(3) . . ?
N7A C61A C16A 104.7(2) . . ?
N7A C61A C62A 111.8(2) . . ?
C62A C61A C16A 116.5(3) . . ?
C63A C62A C61A 119.9(3) . . ?
C63A C62A C67A 119.4(3) . . ?
C67A C62A C61A 120.6(3) . . ?
C64A C63A C62A 121.1(3) . . ?
C63A C64A C65A 119.4(3) . . ?
C66A C65A C64A 120.4(3) . . ?
C65A C66A C67A 120.7(3) . . ?
C62A C67A C66A 118.9(3) . . ?
C62A C67A C68A 118.7(3) . . ?
C66A C67A C68A 122.4(3) . . ?
C69A C68A C67A 122.2(3) . . ?
C69A C68A C73A 118.8(3) . . ?
C73A C68A C67A 119.0(2) . . ?
C70A C69A C68A 123.1(3) . . ?
C69A C70A C71A 116.7(3) . . ?
C69A C70A C81A 122.8(3) . . ?
C71A C70A C81A 120.3(3) . . ?
C70A C71A C72A 123.0(3) . . ?
C71A C72A C73A 118.7(3) . . ?
C71A C72A C74A 121.9(3) . . ?
C73A C72A C74A 119.4(2) . . ?
C68A C73A N7A 120.3(3) . . ?
C68A C73A C72A 119.6(2) . . ?
C72A C73A N7A 120.0(3) . . ?
C75A C74A C72A 123.4(3) . . ?
C79A C74A C72A 118.5(3) . . ?
C79A C74A C75A 118.0(3) . . ?
C76A C75A C74A 121.0(3) . . ?
C77A C76A C75A 120.5(4) . . ?
C76A C77A C78A 119.2(3) . . ?
C77A C78A C79A 121.0(3) . . ?
C74A C79A C80A 118.4(3) . . ?
C78A C79A C74A 120.2(3) . . ?
C78A C79A C80A 121.4(3) . . ?
N7A C80A C17A 102.9(2) . . ?
N7A C80A C79A 113.7(2) . . ?
C79A C80A C17A 115.9(2) . . ?
C70A C81A C84A 106.3(3) . . ?
C82A C81A C70A 111.0(3) . . ?
C82A C81A C83A 108.5(3) . . ?
C82A C81A C84A 110.4(3) . . ?
C83A C81A C70A 112.5(3) . . ?
C83A C81A C84A 108.2(3) . . ?
C87 C86 C85 111.0(7) . . ?
C86 C87 C88 114.8(6) . . ?
C89 C88 C87 113.6(5) . . ?
C90 C89 C88 115.4(5) . . ?
C93 C92 C91 119.6(6) . . ?
C92 C93 C94 123.5(7) . . ?
C93 C94 C95 120.6(7) . . ?
C94 C95 C96 115.9(10) . . ?
C99 C98 C97 115.4(4) . . ?
C98 C99 C100 115.0(3) . . ?
C101 C100 C99 114.4(3) . . ?
C100 C101 C102 113.0(3) . . ?

_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 1.936
_oxdiff_exptl_absorpt_empirical_full_min 0.537
