# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_15-2
_database_code_depnum_ccdc_archive 'CCDC 2371113'
loop_
_audit_author_name
_audit_author_address
'Xiaofang Li'
;HUNAN university of science and technology
China
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_audit_creation_date             2024-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H34 N6 Ni O3'
_chemical_formula_sum            'C43 H34 N6 Ni O3'
_chemical_formula_weight         741.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNNiO
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                   8.0438(2)
_cell_length_b                   15.5597(4)
_cell_length_c                   15.8757(3)
_cell_angle_alpha                74.224(2)
_cell_angle_beta                 81.355(2)
_cell_angle_gamma                86.054(2)
_cell_volume                     1889.60(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13953
_cell_measurement_temperature    93.00(14)
_cell_measurement_theta_max      76.4510
_cell_measurement_theta_min      2.8970
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.113a (Rigaku Oxford Diffraction, 2024)
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    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             772
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 3 1 0.0519
0 4 -8 0.0773
-5 -3 -3 0.1051
-1 -4 8 0.0157
-1 10 5 0.0413
0 10 5 0.0070

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
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
4.9409 3.4645 0.6059 -0.0791 0.4451 0.8920
0.2659 3.7030 -8.0735 0.1344 -0.7009 0.7005
-5.1017 -2.5028 -3.1025 0.1240 -0.6811 -0.7216
-0.6562 -3.8807 7.8047 -0.1244 0.6460 -0.7532
-0.6266 9.5221 5.1122 0.9764 0.1832 0.1146
-0.1476 9.8421 4.5963 0.9556 0.1798 0.2333

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21926
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.064
_diffrn_reflns_theta_max         67.064
_diffrn_reflns_theta_min         2.952
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      93.00(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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     94.00 172.00   0.50    0.12    --  106.23 125.00-120.00  156
  2  ω     92.00 171.00   0.50    0.12    --  106.23 125.00 -30.00  158
  3  ω     65.00 103.00   0.50    0.12    --  106.23 -75.00  12.00   76
  4  ω     35.00  76.00   0.50    0.12    --  106.23 -61.00 150.00   82
  5  ω     25.00  58.00   0.50    0.05    --   46.21 -75.00  12.00   66
  6  ω    -10.00  15.00   0.50    0.05    --   46.21 -75.00  12.00   50
  7  ω    -19.00  32.00   0.50    0.05    --   46.21 -19.00   0.00  102
  8  ω     79.00 104.00   0.50    0.12    --  106.23 -95.00-120.00   50
  9  ω     71.00 111.00   0.50    0.12    --  106.23-125.00 -30.00   80
 10  ω     70.00 112.00   0.50    0.12    --  106.23-125.00 -90.00   84
 11  ω     41.00  68.00   0.50    0.12    --  106.23-125.00 -90.00   54
 12  ω     62.00 107.00   0.50    0.12    --  106.23-125.00-120.00   90
 13  ω     38.00  87.00   0.50    0.12    --  106.23 -95.00 -90.00   98
 14  ω     53.00  93.00   0.50    0.05    --   46.21-125.00-150.00   80
 15  ω     20.00  91.00   0.50    0.05    --   46.21-125.00 -90.00  142
 16  ω     74.00 105.00   0.50    0.12    --  106.23 -95.00 -60.00   62
 17  ω     40.00 101.00   0.50    0.12    --  106.23 -95.00   0.00  122
 18  ω     48.00  73.00   0.50    0.12    --  106.23 -95.00  90.00   50
 19  ω    116.00 150.00   0.50    0.12    --  106.23  45.00-150.00   68
 20  ω    153.00 178.00   0.50    0.12    --  106.23  45.00 -30.00   50
 21  ω     92.00 177.00   0.50    0.12    --  106.23  45.00  90.00  170
 22  ω     84.00 178.00   0.50    0.12    --  106.23  75.00 139.00  188
 23  ω     93.00 141.00   0.50    0.12    --  106.23  45.00 -30.00   96
 24  ω     93.00 118.00   0.50    0.05    --   46.21  75.00 139.00   50
 25  ω     33.00  88.00   0.50    0.05    --   46.21  75.00 139.00  110
 26  ω    -58.00 -22.00   0.50    0.05    --  -46.21  75.00 139.00   72
 27  ω    -18.00  11.00   0.50    0.05    --  -46.21  75.00 139.00   58
 28  ω    -20.00  26.00   0.50    0.05    --  -46.21  19.00 150.00   92
 29  ω    -21.00   7.00   0.50    0.05    --  -46.21  19.00-120.00   56
 30  ω    -80.00 -32.00   0.50    0.12    -- -104.50 138.00 -17.73   96
 31  ω    -66.00 -34.00   0.50    0.12    -- -104.50  61.00   0.00   64
 32  ω   -121.00 -96.00   0.50    0.12    -- -104.50 138.00 -17.73   50
 33  ω    -64.00 -36.00   0.50    0.12    -- -104.50  61.00  90.00   56
 34  ω    -77.00 -52.00   0.50    0.12    -- -104.50  75.00 139.00   50
 35  ω   -105.00 -34.00   0.50    0.12    -- -104.50 107.00 127.67  142
 36  ω    -65.00 -32.00   0.50    0.12    -- -104.50  61.00 -30.00   66
 37  ω   -173.00 -93.00   0.50    0.12    -- -104.50 -45.00 -90.00  160
 38  ω   -136.00 -83.00   0.50    0.12    -- -104.50 -75.00  12.00  106
 39  ω   -128.00-103.00   0.50    0.12    -- -104.50 -45.00 120.00   50
 40  ω   -146.00-120.00   0.50    0.12    -- -104.50 -95.00 120.00   52
 41  ω   -117.00 -23.00   0.50    0.05    --  -46.21 -75.00  12.00  188
;
_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      -0.0790852000
_diffrn_orient_matrix_UB_12      0.0863972000
_diffrn_orient_matrix_UB_13      0.0203726000
_diffrn_orient_matrix_UB_21      0.0929797000
_diffrn_orient_matrix_UB_22      -0.0183736000
_diffrn_orient_matrix_UB_23      0.0814479000
_diffrn_orient_matrix_UB_31      0.1505375000
_diffrn_orient_matrix_UB_32      0.0528440000
_diffrn_orient_matrix_UB_33      -0.0575688000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                6110
_reflns_number_total             6709
_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 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.184
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.039
_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)+(0.0870P)²+2.1128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1545
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C11(H11), C12(H12), C17(H17), C19(H19),
 C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C29(H29), C36(H36), C38(H38)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_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 0.76802(5) 0.40332(3) 0.79255(2) 0.02337(15) Uani 1 1 d . . . . .
O1 O 1.4138(3) 0.15690(18) 0.90249(18) 0.0612(6) Uani 1 1 d . . . . .
O2 O 0.0277(2) 0.40089(14) 0.37927(12) 0.0373(4) Uani 1 1 d . . . . .
O3 O -0.1613(2) 0.37927(15) 0.49472(13) 0.0411(5) Uani 1 1 d . . . . .
N1 N 0.8573(3) 0.48271(14) 0.83977(13) 0.0266(4) Uani 1 1 d . . . . .
N2 N 0.5986(2) 0.48530(13) 0.75376(13) 0.0244(4) Uani 1 1 d . . . . .
N3 N 0.7020(2) 0.31769(14) 0.74364(13) 0.0241(4) Uani 1 1 d . . . . .
N4 N 0.9449(3) 0.33083(14) 0.83543(13) 0.0276(4) Uani 1 1 d . . . . .
N5 N 0.4738(2) 0.40042(13) 0.67544(13) 0.0238(4) Uani 1 1 d . . . . .
N6 N -0.0155(3) 0.39115(14) 0.45843(14) 0.0290(5) Uani 1 1 d . . . . .
C1 C 1.0032(3) 0.45789(19) 0.87387(16) 0.0313(6) Uani 1 1 d . . . . .
C2 C 1.0591(4) 0.5303(2) 0.89928(18) 0.0364(6) Uani 1 1 d . . . . .
H2 H 1.159056 0.530995 0.924167 0.044 Uiso 1 1 calc R U . . .
C3 C 0.9430(3) 0.59893(19) 0.88149(17) 0.0337(6) Uani 1 1 d . . . . .
H3 H 0.946285 0.655948 0.892127 0.040 Uiso 1 1 calc R U . . .
C4 C 0.8140(3) 0.56774(17) 0.84326(16) 0.0291(5) Uani 1 1 d . . . . .
C5 C 0.6690(3) 0.61030(17) 0.81110(16) 0.0275(5) Uani 1 1 d . . . . .
C6 C 0.5681(3) 0.56965(16) 0.76887(15) 0.0260(5) Uani 1 1 d . . . . .
C7 C 0.4238(3) 0.60942(17) 0.72961(16) 0.0279(5) Uani 1 1 d . . . . .
H7 H 0.374112 0.666253 0.731159 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3694(3) 0.55150(16) 0.68932(16) 0.0262(5) Uani 1 1 d . . . . .
H8 H 0.276653 0.560257 0.656916 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4800(3) 0.47548(16) 0.70588(15) 0.0242(5) Uani 1 1 d . . . . .
C10 C 0.5744(3) 0.32472(16) 0.69616(15) 0.0236(5) Uani 1 1 d . . . . .
C11 C 0.5584(3) 0.24446(17) 0.67123(16) 0.0276(5) Uani 1 1 d . . . . .
H11 H 0.477444 0.233090 0.638049 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6824(3) 0.18783(17) 0.70459(16) 0.0277(5) Uani 1 1 d . . . . .
H12 H 0.703919 0.128660 0.699088 0.033 Uiso 1 1 calc R U . . .
C13 C 0.7756(3) 0.23228(17) 0.74953(16) 0.0265(5) Uani 1 1 d . . . . .
C14 C 0.9185(3) 0.19823(17) 0.78834(16) 0.0270(5) Uani 1 1 d . . . . .
C15 C 1.0055(3) 0.24874(18) 0.82933(16) 0.0286(5) Uani 1 1 d . . . . .
C16 C 1.1633(3) 0.2336(2) 0.86474(17) 0.0351(6) Uani 1 1 d . . . . .
C17 C 1.1911(3) 0.3086(2) 0.89125(18) 0.0371(6) Uani 1 1 d . . . . .
H17 H 1.284717 0.317721 0.917504 0.045 Uiso 1 1 calc R U . . .
C18 C 1.0545(3) 0.36869(19) 0.87201(16) 0.0306(5) Uani 1 1 d . . . . .
C19 C 1.2827(4) 0.1612(2) 0.8704(2) 0.0490(8) Uani 1 1 d . . . . .
H19 H 1.259690 0.113169 0.847942 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3499(3) 0.40050(15) 0.61803(16) 0.0232(5) Uani 1 1 d . . . . .
C21 C 0.1810(3) 0.40119(16) 0.65252(16) 0.0261(5) Uani 1 1 d . . . . .
H21 H 0.148198 0.403598 0.711890 0.031 Uiso 1 1 calc R U . . .
C22 C 0.0603(3) 0.39834(16) 0.59946(16) 0.0265(5) Uani 1 1 d . . . . .
H22 H -0.056006 0.398099 0.621905 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2816(3) 0.39664(16) 0.47742(16) 0.0255(5) Uani 1 1 d . . . . .
H23 H 0.313929 0.395729 0.417601 0.031 Uiso 1 1 calc R U . . .
C24 C 0.4013(3) 0.39880(16) 0.53126(16) 0.0253(5) Uani 1 1 d . . . . .
H24 H 0.517654 0.399103 0.508739 0.030 Uiso 1 1 calc R U . . .
C25 C 0.6197(3) 0.70119(17) 0.82261(17) 0.0287(5) Uani 1 1 d . . . . .
C26 C 0.5303(3) 0.70922(18) 0.90280(17) 0.0300(5) Uani 1 1 d . . . . .
C27 C 0.4900(3) 0.79380(19) 0.91487(19) 0.0354(6) Uani 1 1 d . . . . .
H27 H 0.429697 0.799124 0.969551 0.042 Uiso 1 1 calc R U . . .
C28 C 0.5358(4) 0.87076(19) 0.8488(2) 0.0375(6) Uani 1 1 d . . . . .
C29 C 0.6243(4) 0.86158(19) 0.7699(2) 0.0401(7) Uani 1 1 d . . . . .
H29 H 0.656480 0.913792 0.724349 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6677(4) 0.77830(19) 0.75500(18) 0.0358(6) Uani 1 1 d . . . . .
C31 C 0.4766(4) 0.62704(19) 0.97685(18) 0.0367(6) Uani 1 1 d . . . . .
H31A H 0.404942 0.591068 0.955845 0.055 Uiso 1 1 calc R U . . .
H31B H 0.413743 0.645629 1.027126 0.055 Uiso 1 1 calc R U . . .
H31C H 0.576515 0.591422 0.995346 0.055 Uiso 1 1 calc R U . . .
C32 C 0.4868(4) 0.9616(2) 0.8627(2) 0.0506(8) Uani 1 1 d . . . . .
H32A H 0.368703 0.975474 0.854362 0.076 Uiso 1 1 calc R U . . .
H32B H 0.558072 1.006612 0.819932 0.076 Uiso 1 1 calc R U . . .
H32C H 0.501683 0.961669 0.922784 0.076 Uiso 1 1 calc R U . . .
C33 C 0.7670(5) 0.7722(2) 0.6681(2) 0.0504(8) Uani 1 1 d . . . . .
H33A H 0.865043 0.731870 0.679320 0.076 Uiso 1 1 calc R U . . .
H33B H 0.804608 0.831653 0.633773 0.076 Uiso 1 1 calc R U . . .
H33C H 0.695698 0.748972 0.634878 0.076 Uiso 1 1 calc R U . . .
C34 C 0.9778(3) 0.10572(17) 0.78627(18) 0.0305(5) Uani 1 1 d . . . . .
C35 C 1.0776(3) 0.08958(19) 0.7121(2) 0.0361(6) Uani 1 1 d . . . . .
C36 C 1.1292(4) 0.0015(2) 0.7134(2) 0.0478(8) Uani 1 1 d . . . . .
H36 H 1.200012 -0.009907 0.663867 0.057 Uiso 1 1 calc R U . . .
C37 C 1.0789(4) -0.0701(2) 0.7861(3) 0.0520(9) Uani 1 1 d . . . . .
C38 C 0.9790(4) -0.0520(2) 0.8575(2) 0.0471(8) Uani 1 1 d . . . . .
H38 H 0.943780 -0.100285 0.906915 0.056 Uiso 1 1 calc R U . . .
C39 C 0.9274(4) 0.03429(19) 0.86011(19) 0.0377(6) Uani 1 1 d . . . . .
C40 C 1.1305(4) 0.1654(2) 0.6316(2) 0.0432(7) Uani 1 1 d . . . . .
H40A H 1.033291 0.187741 0.600496 0.065 Uiso 1 1 calc R U . . .
H40B H 1.218791 0.143814 0.591997 0.065 Uiso 1 1 calc R U . . .
H40C H 1.173500 0.213801 0.650128 0.065 Uiso 1 1 calc R U . . .
C41 C 1.1341(6) -0.1646(2) 0.7852(4) 0.0786(14) Uani 1 1 d . . . . .
H41A H 1.046800 -0.192345 0.765356 0.118 Uiso 1 1 calc R U . . .
H41B H 1.152121 -0.199018 0.844892 0.118 Uiso 1 1 calc R U . . .
H41C H 1.239162 -0.163860 0.744776 0.118 Uiso 1 1 calc R U . . .
C42 C 0.8203(4) 0.0508(2) 0.9396(2) 0.0468(7) Uani 1 1 d . . . . .
H42A H 0.883789 0.083938 0.968001 0.070 Uiso 1 1 calc R U . . .
H42B H 0.787444 -0.006420 0.981316 0.070 Uiso 1 1 calc R U . . .
H42C H 0.719327 0.085817 0.921886 0.070 Uiso 1 1 calc R U . . .
C43 C 0.1133(3) 0.39585(16) 0.51342(16) 0.0250(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.842(2) . ?
Ni1 N2 1.857(2) . ?
Ni1 N3 1.856(2) . ?
Ni1 N4 1.847(2) . ?
O1 C19 1.229(4) . ?
O2 N6 1.223(3) . ?
O3 N6 1.229(3) . ?
N1 C1 1.354(3) . ?
N1 C4 1.359(3) . ?
N2 C6 1.396(3) . ?
N2 C9 1.347(3) . ?
N3 C10 1.344(3) . ?
N3 C13 1.402(3) . ?
N4 C15 1.359(3) . ?
N4 C18 1.369(3) . ?
N5 C9 1.386(3) . ?
N5 C10 1.374(3) . ?
N5 C20 1.448(3) . ?
N6 C43 1.468(3) . ?
C1 C2 1.415(4) . ?
C1 C18 1.428(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.449(3) . ?
C4 C5 1.395(4) . ?
C5 C6 1.405(3) . ?
C5 C25 1.494(4) . ?
C6 C7 1.424(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.366(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.420(3) . ?
C10 C11 1.428(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.355(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.432(3) . ?
C13 C14 1.390(3) . ?
C14 C15 1.422(4) . ?
C14 C34 1.492(4) . ?
C15 C16 1.444(4) . ?
C16 C17 1.386(4) . ?
C16 C19 1.422(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.406(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 C24 1.384(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9500 . ?
C22 C43 1.378(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C23 C43 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(4) . ?
C25 C30 1.407(4) . ?
C26 C27 1.391(4) . ?
C26 C31 1.520(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(4) . ?
C28 C29 1.382(4) . ?
C28 C32 1.506(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(4) . ?
C30 C33 1.510(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.394(4) . ?
C34 C39 1.409(4) . ?
C35 C36 1.399(4) . ?
C35 C40 1.514(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.399(5) . ?
C37 C38 1.370(5) . ?
C37 C41 1.511(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(4) . ?
C39 C42 1.490(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 91.42(9) . . ?
N1 Ni1 N3 173.62(9) . . ?
N1 Ni1 N4 82.62(9) . . ?
N3 Ni1 N2 94.28(9) . . ?
N4 Ni1 N2 174.04(9) . . ?
N4 Ni1 N3 91.67(9) . . ?
C1 N1 Ni1 117.36(18) . . ?
C1 N1 C4 109.2(2) . . ?
C4 N1 Ni1 133.30(18) . . ?
C6 N2 Ni1 126.81(16) . . ?
C9 N2 Ni1 127.15(17) . . ?
C9 N2 C6 106.0(2) . . ?
C10 N3 Ni1 127.11(17) . . ?
C10 N3 C13 106.4(2) . . ?
C13 N3 Ni1 126.49(16) . . ?
C15 N4 Ni1 133.51(17) . . ?
C15 N4 C18 109.6(2) . . ?
C18 N4 Ni1 116.30(18) . . ?
C9 N5 C20 117.82(19) . . ?
C10 N5 C9 125.4(2) . . ?
C10 N5 C20 116.7(2) . . ?
O2 N6 O3 123.9(2) . . ?
O2 N6 C43 118.3(2) . . ?
O3 N6 C43 117.8(2) . . ?
N1 C1 C2 108.9(2) . . ?
N1 C1 C18 111.5(2) . . ?
C2 C1 C18 139.6(2) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 C1 107.6(2) . . ?
C3 C2 H2 126.2 . . ?
C2 C3 H3 126.7 . . ?
C2 C3 C4 106.6(2) . . ?
C4 C3 H3 126.7 . . ?
N1 C4 C3 107.7(2) . . ?
N1 C4 C5 121.0(2) . . ?
C5 C4 C3 131.3(3) . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 C25 119.0(2) . . ?
C6 C5 C25 119.3(2) . . ?
N2 C6 C5 125.5(2) . . ?
N2 C6 C7 108.5(2) . . ?
C5 C6 C7 125.9(2) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 C6 108.0(2) . . ?
C8 C7 H7 126.0 . . ?
C7 C8 H8 127.1 . . ?
C7 C8 C9 105.8(2) . . ?
C9 C8 H8 127.1 . . ?
N2 C9 N5 122.6(2) . . ?
N2 C9 C8 111.7(2) . . ?
N5 C9 C8 125.7(2) . . ?
N3 C10 N5 123.1(2) . . ?
N3 C10 C11 111.4(2) . . ?
N5 C10 C11 125.5(2) . . ?
C10 C11 H11 127.1 . . ?
C12 C11 C10 105.9(2) . . ?
C12 C11 H11 127.1 . . ?
C11 C12 H12 125.8 . . ?
C11 C12 C13 108.4(2) . . ?
C13 C12 H12 125.8 . . ?
N3 C13 C12 107.8(2) . . ?
C14 C13 N3 126.2(2) . . ?
C14 C13 C12 125.9(2) . . ?
C13 C14 C15 121.8(2) . . ?
C13 C14 C34 117.6(2) . . ?
C15 C14 C34 120.6(2) . . ?
N4 C15 C14 120.2(2) . . ?
N4 C15 C16 107.2(2) . . ?
C14 C15 C16 132.5(2) . . ?
C17 C16 C15 107.3(2) . . ?
C17 C16 C19 121.9(3) . . ?
C19 C16 C15 130.8(3) . . ?
C16 C17 H17 126.4 . . ?
C16 C17 C18 107.1(2) . . ?
C18 C17 H17 126.4 . . ?
N4 C18 C1 111.9(2) . . ?
N4 C18 C17 108.8(2) . . ?
C17 C18 C1 139.1(2) . . ?
O1 C19 C16 124.0(3) . . ?
O1 C19 H19 118.0 . . ?
C16 C19 H19 118.0 . . ?
C21 C20 N5 118.4(2) . . ?
C24 C20 N5 120.0(2) . . ?
C24 C20 C21 121.6(2) . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(2) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.8 . . ?
C43 C22 C21 118.5(2) . . ?
C43 C22 H22 120.8 . . ?
C24 C23 H23 120.9 . . ?
C43 C23 H23 120.9 . . ?
C43 C23 C24 118.2(2) . . ?
C20 C24 C23 119.5(2) . . ?
C20 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C5 119.3(2) . . ?
C26 C25 C30 120.0(2) . . ?
C30 C25 C5 120.7(2) . . ?
C25 C26 C31 121.0(2) . . ?
C27 C26 C25 119.4(2) . . ?
C27 C26 C31 119.6(2) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.5(3) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C32 120.4(3) . . ?
C29 C28 C27 118.4(3) . . ?
C29 C28 C32 121.2(3) . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.1(3) . . ?
C30 C29 H29 119.0 . . ?
C25 C30 C33 121.4(3) . . ?
C29 C30 C25 118.7(3) . . ?
C29 C30 C33 119.9(3) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C14 120.9(2) . . ?
C35 C34 C39 120.3(3) . . ?
C39 C34 C14 118.7(2) . . ?
C34 C35 C36 118.6(3) . . ?
C34 C35 C40 121.0(2) . . ?
C36 C35 C40 120.3(3) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.5(3) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C41 120.4(4) . . ?
C38 C37 C36 118.3(3) . . ?
C38 C37 C41 121.2(4) . . ?
C37 C38 H38 118.8 . . ?
C37 C38 C39 122.3(3) . . ?
C39 C38 H38 118.8 . . ?
C34 C39 C42 120.8(3) . . ?
C38 C39 C34 118.8(3) . . ?
C38 C39 C42 120.5(3) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C22 C43 N6 117.9(2) . . ?
C22 C43 C23 122.9(2) . . ?
C23 C43 N6 119.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 C2 174.73(17) . . . . ?
Ni1 N1 C1 C18 -4.3(3) . . . . ?
Ni1 N1 C4 C3 -174.22(18) . . . . ?
Ni1 N1 C4 C5 4.3(4) . . . . ?
Ni1 N2 C6 C5 5.0(3) . . . . ?
Ni1 N2 C6 C7 -178.48(16) . . . . ?
Ni1 N2 C9 N5 -2.7(3) . . . . ?
Ni1 N2 C9 C8 179.13(16) . . . . ?
Ni1 N3 C10 N5 1.3(3) . . . . ?
Ni1 N3 C10 C11 -178.54(16) . . . . ?
Ni1 N3 C13 C12 178.39(16) . . . . ?
Ni1 N3 C13 C14 -4.4(3) . . . . ?
Ni1 N4 C15 C14 -5.6(4) . . . . ?
Ni1 N4 C15 C16 170.86(19) . . . . ?
Ni1 N4 C18 C1 3.2(3) . . . . ?
Ni1 N4 C18 C17 -172.97(18) . . . . ?
O2 N6 C43 C22 170.4(2) . . . . ?
O2 N6 C43 C23 -10.3(3) . . . . ?
O3 N6 C43 C22 -8.3(3) . . . . ?
O3 N6 C43 C23 171.1(2) . . . . ?
N1 Ni1 N2 C6 -4.1(2) . . . . ?
N1 Ni1 N2 C9 176.3(2) . . . . ?
N1 Ni1 N4 C15 -174.5(2) . . . . ?
N1 Ni1 N4 C18 -4.43(18) . . . . ?
N1 C1 C2 C3 1.1(3) . . . . ?
N1 C1 C18 N4 0.7(3) . . . . ?
N1 C1 C18 C17 175.1(3) . . . . ?
N1 C4 C5 C6 -4.1(4) . . . . ?
N1 C4 C5 C25 175.4(2) . . . . ?
N2 Ni1 N1 C1 -174.91(18) . . . . ?
N2 Ni1 N1 C4 -0.4(2) . . . . ?
N2 Ni1 N3 C10 1.5(2) . . . . ?
N2 Ni1 N3 C13 -178.15(19) . . . . ?
N2 C6 C7 C8 -1.4(3) . . . . ?
N3 Ni1 N2 C6 178.80(19) . . . . ?
N3 Ni1 N2 C9 -0.8(2) . . . . ?
N3 Ni1 N4 C15 2.6(2) . . . . ?
N3 Ni1 N4 C18 172.71(18) . . . . ?
N3 C10 C11 C12 -0.5(3) . . . . ?
N3 C13 C14 C15 1.4(4) . . . . ?
N3 C13 C14 C34 -179.1(2) . . . . ?
N4 Ni1 N1 C1 4.91(18) . . . . ?
N4 Ni1 N1 C4 179.4(2) . . . . ?
N4 Ni1 N3 C10 -178.0(2) . . . . ?
N4 Ni1 N3 C13 2.3(2) . . . . ?
N4 C15 C16 C17 0.1(3) . . . . ?
N4 C15 C16 C19 -176.5(3) . . . . ?
N5 C10 C11 C12 179.6(2) . . . . ?
N5 C20 C21 C22 -177.9(2) . . . . ?
N5 C20 C24 C23 178.4(2) . . . . ?
C1 N1 C4 C3 0.6(3) . . . . ?
C1 N1 C4 C5 179.2(2) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C2 C1 C18 N4 -178.0(3) . . . . ?
C2 C1 C18 C17 -3.5(6) . . . . ?
C2 C3 C4 N1 0.0(3) . . . . ?
C2 C3 C4 C5 -178.3(3) . . . . ?
C3 C4 C5 C6 174.0(3) . . . . ?
C3 C4 C5 C25 -6.5(4) . . . . ?
C4 N1 C1 C2 -1.1(3) . . . . ?
C4 N1 C1 C18 179.9(2) . . . . ?
C4 C5 C6 N2 -0.4(4) . . . . ?
C4 C5 C6 C7 -176.3(2) . . . . ?
C4 C5 C25 C26 -82.7(3) . . . . ?
C4 C5 C25 C30 94.9(3) . . . . ?
C5 C6 C7 C8 175.0(2) . . . . ?
C5 C25 C26 C27 177.5(2) . . . . ?
C5 C25 C26 C31 -2.5(4) . . . . ?
C5 C25 C30 C29 -177.6(2) . . . . ?
C5 C25 C30 C33 1.3(4) . . . . ?
C6 N2 C9 N5 177.7(2) . . . . ?
C6 N2 C9 C8 -0.5(3) . . . . ?
C6 C5 C25 C26 96.9(3) . . . . ?
C6 C5 C25 C30 -85.5(3) . . . . ?
C6 C7 C8 C9 1.1(3) . . . . ?
C7 C8 C9 N2 -0.3(3) . . . . ?
C7 C8 C9 N5 -178.5(2) . . . . ?
C9 N2 C6 C5 -175.3(2) . . . . ?
C9 N2 C6 C7 1.2(3) . . . . ?
C9 N5 C10 N3 -5.7(4) . . . . ?
C9 N5 C10 C11 174.2(2) . . . . ?
C9 N5 C20 C21 -66.0(3) . . . . ?
C9 N5 C20 C24 114.8(2) . . . . ?
C10 N3 C13 C12 -1.3(3) . . . . ?
C10 N3 C13 C14 175.9(2) . . . . ?
C10 N5 C9 N2 6.4(4) . . . . ?
C10 N5 C9 C8 -175.7(2) . . . . ?
C10 N5 C20 C21 113.1(2) . . . . ?
C10 N5 C20 C24 -66.1(3) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C11 C12 C13 N3 1.0(3) . . . . ?
C11 C12 C13 C14 -176.2(2) . . . . ?
C12 C13 C14 C15 178.1(2) . . . . ?
C12 C13 C14 C34 -2.4(4) . . . . ?
C13 N3 C10 N5 -179.0(2) . . . . ?
C13 N3 C10 C11 1.1(3) . . . . ?
C13 C14 C15 N4 3.4(4) . . . . ?
C13 C14 C15 C16 -172.0(3) . . . . ?
C13 C14 C34 C35 82.9(3) . . . . ?
C13 C14 C34 C39 -95.5(3) . . . . ?
C14 C15 C16 C17 176.0(3) . . . . ?
C14 C15 C16 C19 -0.7(5) . . . . ?
C14 C34 C35 C36 -179.7(2) . . . . ?
C14 C34 C35 C40 0.6(4) . . . . ?
C14 C34 C39 C38 178.4(2) . . . . ?
C14 C34 C39 C42 -1.4(4) . . . . ?
C15 N4 C18 C1 175.6(2) . . . . ?
C15 N4 C18 C17 -0.6(3) . . . . ?
C15 C14 C34 C35 -97.6(3) . . . . ?
C15 C14 C34 C39 84.0(3) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C15 C16 C19 O1 179.9(3) . . . . ?
C16 C17 C18 N4 0.6(3) . . . . ?
C16 C17 C18 C1 -173.9(3) . . . . ?
C17 C16 C19 O1 3.7(5) . . . . ?
C18 N4 C15 C14 -176.2(2) . . . . ?
C18 N4 C15 C16 0.3(3) . . . . ?
C18 C1 C2 C3 179.7(3) . . . . ?
C19 C16 C17 C18 176.5(3) . . . . ?
C20 N5 C9 N2 -174.6(2) . . . . ?
C20 N5 C9 C8 3.3(3) . . . . ?
C20 N5 C10 N3 175.3(2) . . . . ?
C20 N5 C10 C11 -4.9(3) . . . . ?
C20 C21 C22 C43 -0.7(4) . . . . ?
C21 C20 C24 C23 -0.8(4) . . . . ?
C21 C22 C43 N6 178.9(2) . . . . ?
C21 C22 C43 C23 -0.4(4) . . . . ?
C24 C20 C21 C22 1.3(4) . . . . ?
C24 C23 C43 N6 -178.4(2) . . . . ?
C24 C23 C43 C22 0.9(4) . . . . ?
C25 C5 C6 N2 -179.9(2) . . . . ?
C25 C5 C6 C7 4.2(4) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C26 C25 C30 C29 -0.1(4) . . . . ?
C26 C25 C30 C33 178.9(3) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C26 C27 C28 C32 178.4(3) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C28 C29 C30 C25 0.0(4) . . . . ?
C28 C29 C30 C33 -179.0(3) . . . . ?
C30 C25 C26 C27 -0.1(4) . . . . ?
C30 C25 C26 C31 179.9(2) . . . . ?
C31 C26 C27 C28 -179.7(3) . . . . ?
C32 C28 C29 C30 -178.6(3) . . . . ?
C34 C14 C15 N4 -176.1(2) . . . . ?
C34 C14 C15 C16 8.5(4) . . . . ?
C34 C35 C36 C37 1.9(4) . . . . ?
C35 C34 C39 C38 0.0(4) . . . . ?
C35 C34 C39 C42 -179.8(2) . . . . ?
C35 C36 C37 C38 -1.0(4) . . . . ?
C35 C36 C37 C41 179.0(3) . . . . ?
C36 C37 C38 C39 -0.4(4) . . . . ?
C37 C38 C39 C34 0.8(4) . . . . ?
C37 C38 C39 C42 -179.3(3) . . . . ?
C39 C34 C35 C36 -1.4(4) . . . . ?
C39 C34 C35 C40 179.0(2) . . . . ?
C40 C35 C36 C37 -178.4(3) . . . . ?
C41 C37 C38 C39 179.6(3) . . . . ?
C43 C23 C24 C20 -0.3(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.243 0.000 0.500 266.6 59.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.553
_oxdiff_exptl_absorpt_empirical_full_min 0.775
####################################################################### 
# 
# 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_16-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2371114'
loop_
_audit_author_name
_audit_author_address
'Xiaofang Li'
;HUNAN university of science and technology
China
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_audit_creation_date             2024-06-04
_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         'C43 H33 N6 Ni O3, C2 H6 O'
_chemical_formula_sum            'C45 H39 N6 Ni O4'
_chemical_formula_weight         786.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNNiO
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      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                   11.1566(2)
_cell_length_b                   12.2488(2)
_cell_length_c                   27.7077(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.9690(10)
_cell_angle_gamma                90
_cell_volume                     3765.87(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12669
_cell_measurement_temperature    93.00(10)
_cell_measurement_theta_max      76.5230
_cell_measurement_theta_min      3.2030
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.113a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1644
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 7 -1 0.0730
-6 -5 4 0.0992
4 -7 0 0.0915
7 2 -4 0.1215
1 1 17 0.0102
5 -6 -1 0.0922
-1 -1 -17 0.0308
2 -1 -17 0.0594

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
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
-2.5651 7.4063 -0.6921 -0.0830 -0.3322 0.9395
-5.6378 -4.8284 4.2449 0.2314 0.9719 0.0424
3.9049 -6.6816 -0.2012 0.0363 0.1353 -0.9901
6.9931 1.7818 -4.1160 -0.2046 -0.8663 -0.4557
0.7734 0.9201 17.4809 -0.9727 0.2318 -0.0089
4.6867 -6.0546 -0.8675 0.0097 0.0021 -1.0000
-1.0322 -0.5828 -17.4059 0.9707 -0.2316 0.0644
2.4745 -1.3410 -17.1946 0.8064 -0.4940 -0.3252

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         3.207
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      93.00(10)
_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 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00  99.00   0.50    0.08    --  106.23 -77.00 150.00  108
  2  ω     33.00  88.00   0.50    0.08    --  106.23 -95.00 120.00  110
  3  ω     66.00 105.00   0.50    0.08    --  106.23 -95.00 -30.00   78
  4  ω     33.00  59.00   0.50    0.08    --  106.23 -95.00 -30.00   52
  5  ω     36.00  77.00   0.50    0.08    --  106.23 -61.00  30.00   82
  6  ω     33.00  63.00   0.50    0.08    --  106.23 -54.00  -6.00   60
  7  ω    -25.00  55.00   0.50    0.05    --   45.96 -54.00  -6.00  160
  8  ω     34.00  64.00   0.50    0.08    --  106.23 -61.00-120.00   60
  9  ω     34.00  77.00   0.50    0.08    --  106.23 -61.00-180.00   86
 10  ω     92.00 177.00   0.50    0.08    --  106.23  45.00 -90.00  170
 11  ω     91.00 178.00   0.50    0.08    --  106.23  54.00 137.00  174
 12  ω     33.00  59.00   0.50    0.05    --   45.96  54.00 137.00   52
 13  ω     66.00  92.00   0.50    0.05    --   45.96  54.00 137.00   52
 14  ω    -10.00  27.00   0.50    0.05    --  -45.96  54.00 137.00   74
 15  ω    -11.00  30.00   0.50    0.05    --  -45.96  19.00 -60.00   82
 16  ω    -35.00  -8.00   0.50    0.05    --  -45.96  38.00 -60.00   54
 17  ω     -4.00  30.00   0.50    0.05    --  -45.96  19.00 120.00   68
 18  ω    -95.00 -56.00   0.50    0.08    -- -104.50  77.00  30.00   78
 19  ω    -63.00 -37.00   0.50    0.08    -- -104.50  61.00   0.00   52
 20  ω    -63.00 -37.00   0.50    0.08    -- -104.50  61.00 -90.00   52
 21  ω    -66.00 -40.00   0.50    0.08    -- -104.50  61.00-150.00   52
 22  ω   -118.00 -37.00   0.50    0.05    --  -45.96 -54.00  -6.00  162
 23  ω   -171.00 -87.00   0.50    0.08    -- -104.50 -61.00  90.00  168
 24  ω   -153.00-127.00   0.50    0.08    -- -104.50 -54.00  -6.00   52
 25  ω   -172.00-107.00   0.50    0.08    -- -104.50 -95.00 -60.00  130
;
_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      -0.0510384000
_diffrn_orient_matrix_UB_12      -0.0337111000
_diffrn_orient_matrix_UB_13      -0.0516120000
_diffrn_orient_matrix_UB_21      -0.0922856000
_diffrn_orient_matrix_UB_22      -0.0748257000
_diffrn_orient_matrix_UB_23      0.0212833000
_diffrn_orient_matrix_UB_31      -0.0903828000
_diffrn_orient_matrix_UB_32      0.0954122000
_diffrn_orient_matrix_UB_33      -0.0015342000
_diffrn_oxdiff_digest_frames     
;
01636be6213b1744c216fe2906443e4dc6022686f5f
;
_diffrn_oxdiff_digest_hkl        
;
43702e52564300a7d607b724d711dac1dbabaa
;
_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                5723
_reflns_number_total             6724
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_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         0.826
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         6724
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.038
_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)+(0.0733P)²+2.6251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1309
_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, All O(H) groups
2. Restrained distances
 O3B-C43B
 1.2 with sigma of 0.02
 C8-C43B
 1.45 with sigma of 0.02
3. Others
 Fixed Sof: O3A(0.7) O3B(0.3) C43A(0.7) H43A(0.7) C43B(0.3) H43B(0.3)
4.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C12(H12), C16(H16), C17(H17), C20(H20), C21(H21),
 C23(H23), C24(H24), C27(H27), C29(H29), C36(H36), C38(H38), C43A(H43A),
 C43B(H43B)
4.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C)
4.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_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 0.47914(3) 0.31571(3) 0.76129(2) 0.02547(13) Uani 1 1 d . . . . .
O1 O 0.0255(3) -0.09758(17) 0.96814(8) 0.0701(7) Uani 1 1 d . . . . .
O2 O -0.1230(2) 0.0015(2) 0.93656(8) 0.0669(6) Uani 1 1 d . . . . .
O3A O 0.8154(3) 0.5695(3) 0.67007(12) 0.0674(9) Uani 0.7 1 d . . P . .
O3B O 0.8161(6) 0.4893(5) 0.6476(3) 0.0576(18) Uani 0.3 1 d D . P . .
N1 N 0.29325(16) 0.18924(14) 0.82322(6) 0.0264(4) Uani 1 1 d . . . . .
N2 N 0.40248(16) 0.18116(14) 0.75353(6) 0.0261(4) Uani 1 1 d . . . . .
N3 N 0.55647(16) 0.29410(14) 0.70671(7) 0.0275(4) Uani 1 1 d . . . . .
N4 N 0.56286(16) 0.44559(14) 0.76283(7) 0.0290(4) Uani 1 1 d . . . . .
N5 N 0.41108(16) 0.35088(14) 0.81746(6) 0.0270(4) Uani 1 1 d . . . . .
N6 N -0.0169(3) -0.02741(19) 0.94030(9) 0.0522(6) Uani 1 1 d . . . . .
C1 C 0.32571(19) 0.13715(17) 0.78254(8) 0.0265(4) Uani 1 1 d . . . . .
C2 C 0.28224(19) 0.03363(17) 0.76534(8) 0.0282(4) Uani 1 1 d . . . . .
H2 H 0.228048 -0.012979 0.779809 0.034 Uiso 1 1 calc R . . . .
C3 C 0.33444(19) 0.01526(17) 0.72385(8) 0.0284(5) Uani 1 1 d . . . . .
H3 H 0.322479 -0.047316 0.703664 0.034 Uiso 1 1 calc R . . . .
C4 C 0.41056(19) 0.10634(17) 0.71574(8) 0.0257(4) Uani 1 1 d . . . . .
C5 C 0.47961(19) 0.11966(17) 0.67704(8) 0.0270(4) Uani 1 1 d . . . . .
C6 C 0.55299(19) 0.21180(17) 0.67301(8) 0.0275(4) Uani 1 1 d . . . . .
C7 C 0.6333(2) 0.24050(19) 0.63814(8) 0.0321(5) Uani 1 1 d . . . . .
H7 H 0.649160 0.198652 0.610642 0.039 Uiso 1 1 calc R . . . .
C8 C 0.6838(2) 0.34069(19) 0.65179(9) 0.0341(5) Uani 1 1 d D . . . .
C9 C 0.6335(2) 0.37282(18) 0.69462(8) 0.0311(5) Uani 1 1 d . . . . .
C10 C 0.6362(2) 0.46296(18) 0.72782(9) 0.0318(5) Uani 1 1 d . . . . .
C11 C 0.6924(2) 0.56682(19) 0.73550(9) 0.0363(5) Uani 1 1 d . . . . .
C12 C 0.6505(2) 0.61009(19) 0.77709(9) 0.0350(5) Uani 1 1 d . . . . .
H12 H 0.671954 0.678686 0.791489 0.042 Uiso 1 1 calc R . . . .
C13 C 0.5698(2) 0.53271(17) 0.79399(8) 0.0302(5) Uani 1 1 d . . . . .
C14 C 0.5051(2) 0.53284(17) 0.83519(9) 0.0309(5) Uani 1 1 d . . . . .
C15 C 0.43030(19) 0.44614(17) 0.84538(8) 0.0288(5) Uani 1 1 d . . . . .
C16 C 0.3595(2) 0.43855(18) 0.88528(8) 0.0328(5) Uani 1 1 d . . . . .
H16 H 0.355203 0.492096 0.909848 0.039 Uiso 1 1 calc R . . . .
C17 C 0.2992(2) 0.34191(18) 0.88228(8) 0.0323(5) Uani 1 1 d . . . . .
H17 H 0.245372 0.315015 0.903885 0.039 Uiso 1 1 calc R . . . .
C18 C 0.33362(19) 0.28945(17) 0.83998(8) 0.0280(4) Uani 1 1 d . . . . .
C19 C 0.2129(2) 0.13066(17) 0.85243(8) 0.0298(5) Uani 1 1 d . . . . .
C20 C 0.0901(2) 0.13557(19) 0.83995(9) 0.0338(5) Uani 1 1 d . . . . .
H20 H 0.057990 0.173980 0.811728 0.041 Uiso 1 1 calc R . . . .
C21 C 0.0139(2) 0.0835(2) 0.86925(9) 0.0383(5) Uani 1 1 d . . . . .
H21 H -0.071072 0.087273 0.862004 0.046 Uiso 1 1 calc R . . . .
C22 C 0.0643(2) 0.0268(2) 0.90877(9) 0.0401(6) Uani 1 1 d . . . . .
C23 C 0.1865(3) 0.0191(2) 0.92121(9) 0.0418(6) Uani 1 1 d . . . . .
H23 H 0.217919 -0.022159 0.948683 0.050 Uiso 1 1 calc R . . . .
C24 C 0.2630(2) 0.07302(19) 0.89271(9) 0.0368(5) Uani 1 1 d . . . . .
H24 H 0.347906 0.070502 0.900615 0.044 Uiso 1 1 calc R . . . .
C25 C 0.47285(19) 0.03776(17) 0.63665(8) 0.0277(5) Uani 1 1 d . . . . .
C26 C 0.5355(2) -0.06169(18) 0.64152(8) 0.0319(5) Uani 1 1 d . . . . .
C27 C 0.5296(2) -0.13199(19) 0.60176(9) 0.0348(5) Uani 1 1 d . . . . .
H27 H 0.572874 -0.198881 0.604706 0.042 Uiso 1 1 calc R . . . .
C28 C 0.4627(2) -0.1075(2) 0.55795(9) 0.0371(5) Uani 1 1 d . . . . .
C29 C 0.4016(2) -0.0087(2) 0.55438(8) 0.0359(5) Uani 1 1 d . . . . .
H29 H 0.355792 0.009299 0.524614 0.043 Uiso 1 1 calc R . . . .
C30 C 0.4048(2) 0.06472(19) 0.59262(8) 0.0311(5) Uani 1 1 d . . . . .
C31 C 0.6100(2) -0.0936(2) 0.68781(9) 0.0391(6) Uani 1 1 d . . . . .
H31A H 0.682898 -0.048522 0.692024 0.059 Uiso 1 1 calc GR . . . .
H31B H 0.632612 -0.170686 0.686201 0.059 Uiso 1 1 calc GR . . . .
H31C H 0.562869 -0.082255 0.715337 0.059 Uiso 1 1 calc GR . . . .
C32 C 0.4544(3) -0.1882(2) 0.51674(10) 0.0484(7) Uani 1 1 d . . . . .
H32A H 0.533613 -0.221562 0.514684 0.073 Uiso 1 1 calc GR . . . .
H32B H 0.428526 -0.150494 0.486246 0.073 Uiso 1 1 calc GR . . . .
H32C H 0.395859 -0.245166 0.522471 0.073 Uiso 1 1 calc GR . . . .
C33 C 0.3345(2) 0.1700(2) 0.58675(9) 0.0375(5) Uani 1 1 d . . . . .
H33A H 0.294670 0.183823 0.616058 0.056 Uiso 1 1 calc GR . . . .
H33B H 0.273672 0.164298 0.558692 0.056 Uiso 1 1 calc GR . . . .
H33C H 0.389557 0.230345 0.581703 0.056 Uiso 1 1 calc GR . . . .
C34 C 0.5221(2) 0.62638(18) 0.87012(9) 0.0342(5) Uani 1 1 d . . . . .
C35 C 0.4651(2) 0.72688(19) 0.85945(10) 0.0409(6) Uani 1 1 d . . . . .
C36 C 0.4851(3) 0.8122(2) 0.89264(13) 0.0562(8) Uani 1 1 d . . . . .
H36 H 0.447438 0.880674 0.885401 0.067 Uiso 1 1 calc R . . . .
C37 C 0.5591(3) 0.8000(2) 0.93633(13) 0.0616(8) Uani 1 1 d . . . . .
C38 C 0.6139(3) 0.6997(2) 0.94568(11) 0.0532(7) Uani 1 1 d . . . . .
H38 H 0.663908 0.689641 0.975243 0.064 Uiso 1 1 calc R . . . .
C39 C 0.5980(2) 0.6132(2) 0.91317(10) 0.0422(6) Uani 1 1 d . . . . .
C40 C 0.3859(3) 0.7456(2) 0.81299(11) 0.0490(7) Uani 1 1 d . . . . .
H40A H 0.434608 0.773755 0.788275 0.073 Uiso 1 1 calc GR . . . .
H40B H 0.323092 0.798653 0.818540 0.073 Uiso 1 1 calc GR . . . .
H40C H 0.348382 0.676476 0.801817 0.073 Uiso 1 1 calc GR . . . .
C41 C 0.5832(4) 0.8937(3) 0.97137(16) 0.0906(13) Uani 1 1 d . . . . .
H41A H 0.555748 0.961973 0.955446 0.136 Uiso 1 1 calc GR . . . .
H41B H 0.669783 0.898239 0.981588 0.136 Uiso 1 1 calc GR . . . .
H41C H 0.539549 0.881586 0.999834 0.136 Uiso 1 1 calc GR . . . .
C42 C 0.6648(3) 0.5081(2) 0.92486(11) 0.0535(7) Uani 1 1 d . . . . .
H42A H 0.612196 0.456803 0.939781 0.080 Uiso 1 1 calc GR . . . .
H42B H 0.736532 0.522776 0.947451 0.080 Uiso 1 1 calc GR . . . .
H42C H 0.689228 0.476218 0.894938 0.080 Uiso 1 1 calc GR . . . .
C43A C 0.7817(4) 0.6118(3) 0.70666(15) 0.0457(9) Uani 0.7 1 d . . P . .
H43A H 0.817255 0.679618 0.716824 0.055 Uiso 0.7 1 calc R . P . .
C43B C 0.7689(7) 0.4031(6) 0.6321(3) 0.0379(18) Uani 0.3 1 d D . P . .
H43B H 0.794819 0.376580 0.602644 0.045 Uiso 0.3 1 calc R . P . .
O4 O 0.96037(19) 0.62780(19) 0.60040(9) 0.0650(6) Uani 1 1 d . . . . .
H4 H 0.928752 0.600391 0.623818 0.098 Uiso 1 1 calc GR . . . .
C44 C 0.8979(4) 0.7219(3) 0.58483(16) 0.0829(12) Uani 1 1 d . . . . .
H44A H 0.957565 0.776973 0.576687 0.100 Uiso 1 1 calc R . . . .
H44B H 0.858344 0.751067 0.612507 0.100 Uiso 1 1 calc R . . . .
C45 C 0.8080(4) 0.7125(3) 0.54412(16) 0.0809(11) Uani 1 1 d . . . . .
H45A H 0.844693 0.682352 0.516367 0.121 Uiso 1 1 calc GR . . . .
H45B H 0.774510 0.784793 0.535680 0.121 Uiso 1 1 calc GR . . . .
H45C H 0.743537 0.663940 0.552488 0.121 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 N2 1.8589(18) . ?
Ni1 N3 1.8366(19) . ?
Ni1 N4 1.8431(18) . ?
Ni1 N5 1.8521(18) . ?
O1 N6 1.217(3) . ?
O2 N6 1.230(3) . ?
O3A C43A 1.232(5) . ?
O3B C43B 1.237(9) . ?
N1 C1 1.376(3) . ?
N1 C18 1.372(3) . ?
N1 C19 1.458(3) . ?
N2 C1 1.347(3) . ?
N2 C4 1.401(3) . ?
N3 C6 1.372(3) . ?
N3 C9 1.357(3) . ?
N4 C10 1.349(3) . ?
N4 C13 1.370(3) . ?
N5 C15 1.404(3) . ?
N5 C18 1.347(3) . ?
N6 C22 1.480(3) . ?
C1 C2 1.422(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.434(3) . ?
C4 C5 1.393(3) . ?
C5 C6 1.405(3) . ?
C5 C25 1.499(3) . ?
C6 C7 1.428(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(3) . ?
C8 C9 1.420(3) . ?
C8 C43B 1.376(8) . ?
C9 C10 1.435(3) . ?
C10 C11 1.424(3) . ?
C11 C12 1.393(4) . ?
C11 C43A 1.450(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.420(3) . ?
C13 C14 1.412(3) . ?
C14 C15 1.398(3) . ?
C14 C34 1.499(3) . ?
C15 C16 1.427(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.360(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.424(3) . ?
C19 C20 1.379(3) . ?
C19 C24 1.388(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(4) . ?
C22 C23 1.374(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(3) . ?
C25 C30 1.408(3) . ?
C26 C27 1.394(3) . ?
C26 C31 1.505(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(4) . ?
C28 C29 1.387(4) . ?
C28 C32 1.506(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 C33 1.509(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.403(3) . ?
C34 C39 1.399(4) . ?
C35 C36 1.395(4) . ?
C35 C40 1.501(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.401(5) . ?
C37 C38 1.385(4) . ?
C37 C41 1.509(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(4) . ?
C39 C42 1.506(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43A H43A 0.9500 . ?
C43B H43B 0.9500 . ?
O4 H4 0.8400 . ?
O4 C44 1.393(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.433(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
N3 Ni1 N2 91.54(8) . . ?
N3 Ni1 N4 82.13(8) . . ?
N3 Ni1 N5 173.86(8) . . ?
N4 Ni1 N2 173.67(8) . . ?
N4 Ni1 N5 91.76(8) . . ?
N5 Ni1 N2 94.56(8) . . ?
C1 N1 C19 117.13(17) . . ?
C18 N1 C1 125.96(19) . . ?
C18 N1 C19 116.85(18) . . ?
C1 N2 Ni1 126.82(15) . . ?
C1 N2 C4 106.17(17) . . ?
C4 N2 Ni1 126.99(14) . . ?
C6 N3 Ni1 133.14(15) . . ?
C9 N3 Ni1 117.70(15) . . ?
C9 N3 C6 109.15(18) . . ?
C10 N4 Ni1 117.58(15) . . ?
C10 N4 C13 109.37(18) . . ?
C13 N4 Ni1 133.03(16) . . ?
C15 N5 Ni1 127.14(15) . . ?
C18 N5 Ni1 126.74(15) . . ?
C18 N5 C15 106.12(18) . . ?
O1 N6 O2 124.3(2) . . ?
O1 N6 C22 118.0(3) . . ?
O2 N6 C22 117.7(3) . . ?
N1 C1 C2 125.3(2) . . ?
N2 C1 N1 122.76(19) . . ?
N2 C1 C2 111.89(19) . . ?
C1 C2 H2 127.2 . . ?
C3 C2 C1 105.64(19) . . ?
C3 C2 H2 127.2 . . ?
C2 C3 H3 125.8 . . ?
C2 C3 C4 108.44(19) . . ?
C4 C3 H3 125.8 . . ?
N2 C4 C3 107.86(18) . . ?
C5 C4 N2 125.59(19) . . ?
C5 C4 C3 126.55(19) . . ?
C4 C5 C6 121.89(19) . . ?
C4 C5 C25 120.48(19) . . ?
C6 C5 C25 117.56(19) . . ?
N3 C6 C5 120.77(19) . . ?
N3 C6 C7 107.71(19) . . ?
C5 C6 C7 131.5(2) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 C6 107.4(2) . . ?
C8 C7 H7 126.3 . . ?
C7 C8 C9 106.8(2) . . ?
C43B C8 C7 131.4(4) . . ?
C43B C8 C9 121.8(4) . . ?
N3 C9 C8 109.0(2) . . ?
N3 C9 C10 111.1(2) . . ?
C8 C9 C10 139.9(2) . . ?
N4 C10 C9 111.46(19) . . ?
N4 C10 C11 108.9(2) . . ?
C11 C10 C9 139.7(2) . . ?
C10 C11 C43A 125.1(3) . . ?
C12 C11 C10 106.5(2) . . ?
C12 C11 C43A 128.3(3) . . ?
C11 C12 H12 126.3 . . ?
C11 C12 C13 107.3(2) . . ?
C13 C12 H12 126.3 . . ?
N4 C13 C12 108.0(2) . . ?
N4 C13 C14 120.7(2) . . ?
C14 C13 C12 131.3(2) . . ?
C13 C14 C34 118.8(2) . . ?
C15 C14 C13 121.9(2) . . ?
C15 C14 C34 119.2(2) . . ?
N5 C15 C16 107.91(19) . . ?
C14 C15 N5 125.5(2) . . ?
C14 C15 C16 126.6(2) . . ?
C15 C16 H16 125.7 . . ?
C17 C16 C15 108.6(2) . . ?
C17 C16 H16 125.7 . . ?
C16 C17 H17 127.2 . . ?
C16 C17 C18 105.6(2) . . ?
C18 C17 H17 127.2 . . ?
N1 C18 C17 125.1(2) . . ?
N5 C18 N1 123.2(2) . . ?
N5 C18 C17 111.72(19) . . ?
C20 C19 N1 119.5(2) . . ?
C20 C19 C24 122.1(2) . . ?
C24 C19 N1 118.5(2) . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(2) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.4(2) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 N6 118.4(2) . . ?
C21 C22 C23 123.3(2) . . ?
C23 C22 N6 118.3(2) . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.5(2) . . ?
C24 C23 H23 120.7 . . ?
C19 C24 C23 118.6(2) . . ?
C19 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C26 C25 C5 121.5(2) . . ?
C26 C25 C30 120.3(2) . . ?
C30 C25 C5 118.08(19) . . ?
C25 C26 C31 122.1(2) . . ?
C27 C26 C25 118.6(2) . . ?
C27 C26 C31 119.3(2) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.2(2) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C32 120.4(2) . . ?
C29 C28 C27 117.8(2) . . ?
C29 C28 C32 121.9(2) . . ?
C28 C29 H29 118.7 . . ?
C28 C29 C30 122.5(2) . . ?
C30 C29 H29 118.7 . . ?
C25 C30 C33 121.4(2) . . ?
C29 C30 C25 118.6(2) . . ?
C29 C30 C33 120.0(2) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C14 120.7(2) . . ?
C39 C34 C14 119.1(2) . . ?
C39 C34 C35 120.1(2) . . ?
C34 C35 C40 121.9(2) . . ?
C36 C35 C34 118.7(3) . . ?
C36 C35 C40 119.4(2) . . ?
C35 C36 H36 119.0 . . ?
C35 C36 C37 122.0(3) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C41 121.6(3) . . ?
C38 C37 C36 117.7(3) . . ?
C38 C37 C41 120.6(3) . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 122.1(3) . . ?
C39 C38 H38 119.0 . . ?
C34 C39 C42 121.7(2) . . ?
C38 C39 C34 119.3(2) . . ?
C38 C39 C42 119.0(2) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O3A C43A C11 125.4(3) . . ?
O3A C43A H43A 117.3 . . ?
C11 C43A H43A 117.3 . . ?
O3B C43B C8 128.4(7) . . ?
O3B C43B H43B 115.8 . . ?
C8 C43B H43B 115.8 . . ?
C44 O4 H4 109.5 . . ?
O4 C44 H44A 107.9 . . ?
O4 C44 H44B 107.9 . . ?
O4 C44 C45 117.6(3) . . ?
H44A C44 H44B 107.2 . . ?
C45 C44 H44A 107.9 . . ?
C45 C44 H44B 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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 1.388
_oxdiff_exptl_absorpt_empirical_full_min 0.749
####################################################################### 
# 
# 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_231218-lisensei_autored_pl
_database_code_depnum_ccdc_archive 'CCDC 2371116'
loop_
_audit_author_name
_audit_author_address
'Xiaofang Li'
;HUNAN university of science and technology
China
;
_audit_update_record             
;
2024-08-01 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_audit_creation_date             2024-08-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H33 Br N6 Ni O2'
_chemical_formula_sum            'C42 H33 Br N6 Ni O2'
_chemical_formula_weight         792.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   8.5435(2)
_cell_length_b                   16.0175(5)
_cell_length_c                   26.7877(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3665.78(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12014
_cell_measurement_temperature    93
_cell_measurement_theta_max      30.3380
_cell_measurement_theta_min      2.3590
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.490
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76466
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22476
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.543
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2840
_reflns_number_total             3211
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3211
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0841
_refine_ls_restrained_S_all      1.224
_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)+25.7487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Br(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-H3
 0.9 with sigma of 0.001
 H3-C2 \\sim H3-C4
 with sigma of 0.02
3. Restrained planarity
 C2, C3, C4, H3
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
: with sigma of 0 and sigma for terminal atoms of 0.0002
5. Others
 Fixed Sof: Br1(0.5) H3(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C11(H11), C12(H12), C16(H16), C18(H18)
6.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_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 0.500000 0.15131(7) 0.250000 0.0361(3) Uani 1 2 d S T P . .
O1 O 0.6041(12) 0.7398(4) 0.2740(4) 0.141(4) Uani 1 1 d . . . . .
N1 N 0.5430(6) 0.2293(3) 0.20071(17) 0.0359(12) Uani 1 1 d . . . . .
N2 N 0.5368(6) 0.0650(3) 0.20664(19) 0.0403(13) Uani 1 1 d . . . . .
N3 N 0.500000 0.3522(5) 0.250000 0.0398(17) Uani 1 2 d S T P . .
N4 N 0.500000 0.7044(7) 0.250000 0.113(7) Uani 1 2 d S T P . .
C1 C 0.5403(7) 0.3123(4) 0.2064(2) 0.0368(15) Uani 1 1 d . . . . .
C2 C 0.5878(8) 0.3543(4) 0.1616(2) 0.0458(17) Uani 1 1 d D . . . .
H2 H 0.596358 0.411481 0.156320 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6173(8) 0.2921(4) 0.1289(2) 0.0440(17) Uani 1 1 d D . . . .
C4 C 0.5904(8) 0.2136(4) 0.1511(2) 0.0378(15) Uani 1 1 d D . . . .
C5 C 0.6029(8) 0.1338(4) 0.1305(2) 0.0402(16) Uani 1 1 d . . . . .
C6 C 0.5777(8) 0.0611(4) 0.1577(2) 0.0441(17) Uani 1 1 d . . . . .
C7 C 0.5859(9) -0.0245(4) 0.1438(3) 0.0495(18) Uani 1 1 d . . . . .
H7 H 0.610076 -0.044912 0.112274 0.059 Uiso 1 1 calc R U . . .
C8 C 0.5520(9) -0.0715(5) 0.1850(3) 0.0506(19) Uani 1 1 d . . . . .
H8 H 0.549791 -0.129414 0.186916 0.061 Uiso 1 1 calc R U . . .
C9 C 0.5210(9) -0.0145(4) 0.2242(3) 0.0480(17) Uani 1 1 d . . . . .
C10 C 0.500000 0.4429(6) 0.250000 0.043(2) Uani 1 2 d S T P . .
C11 C 0.3834(10) 0.4836(5) 0.2254(3) 0.057(2) Uani 1 1 d . . . . .
H11 H 0.306404 0.453396 0.208769 0.068 Uiso 1 1 calc R U . . .
C12 C 0.3796(11) 0.5710(5) 0.2252(3) 0.073(3) Uani 1 1 d . . . . .
H12 H 0.300393 0.600533 0.209224 0.087 Uiso 1 1 calc R U . . .
C13 C 0.500000 0.6110(7) 0.250000 0.079(5) Uani 1 2 d S T P . .
C14 C 0.6519(8) 0.1238(5) 0.0770(2) 0.0424(17) Uani 1 1 d . . . . .
C15 C 0.5386(9) 0.1216(5) 0.0400(2) 0.056(2) Uani 1 1 d . . . . .
C16 C 0.5874(10) 0.1100(6) -0.0090(3) 0.068(3) Uani 1 1 d . . . . .
H16 H 0.511924 0.108820 -0.034004 0.081 Uiso 1 1 calc R U . . .
C17 C 0.7430(11) 0.1002(6) -0.0225(3) 0.072(3) Uani 1 1 d . . . . .
C18 C 0.8540(11) 0.1017(6) 0.0156(3) 0.069(2) Uani 1 1 d . . . . .
H18 H 0.959125 0.094176 0.007709 0.083 Uiso 1 1 calc R U . . .
C19 C 0.8109(10) 0.1141(5) 0.0650(3) 0.060(2) Uani 1 1 d . . . . .
C20 C 0.3681(9) 0.1350(6) 0.0510(3) 0.072(3) Uani 1 1 d . . . . .
H20A H 0.346150 0.117955 0.084646 0.107 Uiso 1 1 calc R U . . .
H20B H 0.306172 0.102428 0.028289 0.107 Uiso 1 1 calc R U . . .
H20C H 0.343007 0.193003 0.047095 0.107 Uiso 1 1 calc R U . . .
C21 C 0.7897(13) 0.0890(8) -0.0769(3) 0.102(4) Uani 1 1 d . . . . .
H21A H 0.723209 0.047946 -0.092095 0.153 Uiso 1 1 calc R U . . .
H21B H 0.896576 0.070812 -0.078655 0.153 Uiso 1 1 calc R U . . .
H21C H 0.778653 0.141181 -0.094145 0.153 Uiso 1 1 calc R U . . .
C22 C 0.9350(9) 0.1193(7) 0.1053(3) 0.079(3) Uani 1 1 d . . . . .
H22A H 0.938054 0.174937 0.118538 0.119 Uiso 1 1 calc R U . . .
H22B H 1.035224 0.105556 0.091274 0.119 Uiso 1 1 calc R U . . .
H22C H 0.910442 0.080643 0.131512 0.119 Uiso 1 1 calc R U . . .
Br1 Br 0.6944(2) 0.31318(9) 0.06500(5) 0.0485(4) Uani 0.5 1 d . . P A 1
H3 H 0.651(5) 0.2967(13) 0.0972(6) 0.058 Uiso 0.5 1 d D U P 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 1.854(5) 4_655 ?
Ni1 N1 1.854(5) . ?
Ni1 N2 1.833(5) 4_655 ?
Ni1 N2 1.833(5) . ?
O1 N4 1.235(9) . ?
N1 C1 1.339(8) . ?
N1 C4 1.411(7) . ?
N2 C6 1.358(8) . ?
N2 C9 1.365(9) . ?
N3 C1 1.374(7) . ?
N3 C1 1.374(7) 4_655 ?
N3 C10 1.452(11) . ?
N4 C13 1.496(15) . ?
C1 C2 1.434(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.351(9) . ?
C3 C4 1.410(9) . ?
C3 Br1 1.865(6) . ?
C3 H3 0.9000(10) . ?
C4 C5 1.395(9) . ?
C5 C6 1.390(10) . ?
C5 C14 1.503(8) . ?
C6 C7 1.422(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.417(9) . ?
C9 C9 1.426(13) 4_655 ?
C10 C11 1.361(9) 4_655 ?
C10 C11 1.361(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.401(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(11) . ?
C14 C15 1.386(9) . ?
C14 C19 1.404(10) . ?
C15 C16 1.390(9) . ?
C15 C20 1.502(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(12) . ?
C17 C18 1.392(12) . ?
C17 C21 1.521(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(10) . ?
C19 C22 1.516(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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 95.3(3) . 4_655 ?
N2 Ni1 N1 91.3(2) 4_655 4_655 ?
N2 Ni1 N1 91.3(2) . . ?
N2 Ni1 N1 173.4(2) . 4_655 ?
N2 Ni1 N1 173.4(2) 4_655 . ?
N2 Ni1 N2 82.1(3) . 4_655 ?
C1 N1 Ni1 125.7(4) . . ?
C1 N1 C4 106.8(5) . . ?
C4 N1 Ni1 127.4(4) . . ?
C6 N2 Ni1 133.7(5) . . ?
C6 N2 C9 108.4(6) . . ?
C9 N2 Ni1 117.9(4) . . ?
C1 N3 C1 124.6(8) . 4_655 ?
C1 N3 C10 117.7(4) . . ?
C1 N3 C10 117.7(4) 4_655 . ?
O1 N4 O1 125.3(14) 4_655 . ?
O1 N4 C13 117.3(7) 4_655 . ?
O1 N4 C13 117.3(7) . . ?
N1 C1 N3 124.3(6) . . ?
N1 C1 C2 111.4(5) . . ?
N3 C1 C2 124.3(6) . . ?
C1 C2 H2 127.7 . . ?
C3 C2 C1 104.5(6) . . ?
C3 C2 H2 127.7 . . ?
C2 C3 C4 110.7(6) . . ?
C2 C3 Br1 121.9(5) . . ?
C2 C3 H3 127.7(15) . . ?
C4 C3 Br1 127.3(5) . . ?
C4 C3 H3 121.6(14) . . ?
C3 C4 N1 106.6(5) . . ?
C5 C4 N1 123.8(6) . . ?
C5 C4 C3 129.6(6) . . ?
C4 C5 C14 119.7(6) . . ?
C6 C5 C4 123.3(6) . . ?
C6 C5 C14 116.9(6) . . ?
N2 C6 C5 120.4(6) . . ?
N2 C6 C7 108.0(6) . . ?
C5 C6 C7 131.6(6) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 C6 108.1(6) . . ?
C8 C7 H7 126.0 . . ?
C7 C8 H8 126.8 . . ?
C7 C8 C9 106.5(6) . . ?
C9 C8 H8 126.8 . . ?
N2 C9 C8 109.0(6) . . ?
N2 C9 C9 111.1(4) . 4_655 ?
C8 C9 C9 139.9(4) . 4_655 ?
C11 C10 N3 118.6(5) . . ?
C11 C10 N3 118.6(5) 4_655 . ?
C11 C10 C11 122.7(10) 4_655 . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(9) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 121.8 . . ?
C13 C12 C11 116.4(10) . . ?
C13 C12 H12 121.8 . . ?
C12 C13 N4 117.6(6) 4_655 . ?
C12 C13 N4 117.6(6) . . ?
C12 C13 C12 124.8(11) . 4_655 ?
C15 C14 C5 119.4(6) . . ?
C15 C14 C19 120.6(6) . . ?
C19 C14 C5 120.0(6) . . ?
C14 C15 C16 118.0(7) . . ?
C14 C15 C20 122.3(6) . . ?
C16 C15 C20 119.7(7) . . ?
C15 C16 H16 118.4 . . ?
C17 C16 C15 123.3(8) . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C18 117.4(7) . . ?
C16 C17 C21 120.9(8) . . ?
C18 C17 C21 121.6(8) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.3(8) . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C22 120.5(6) . . ?
C18 C19 C14 119.4(8) . . ?
C18 C19 C22 120.1(8) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 N3 -2.1(9) . . . . ?
Ni1 N1 C1 C2 176.8(5) . . . . ?
Ni1 N1 C4 C3 -176.7(5) . . . . ?
Ni1 N1 C4 C5 4.1(9) . . . . ?
Ni1 N2 C6 C5 1.2(11) . . . . ?
Ni1 N2 C6 C7 -178.6(5) . . . . ?
Ni1 N2 C9 C8 179.2(5) . . . . ?
Ni1 N2 C9 C9 -0.9(11) . . . 4_655 ?
O1 N4 C13 C12 177.0(6) . . . . ?
O1 N4 C13 C12 -3.0(6) . . . 4_655 ?
O1 N4 C13 C12 177.0(6) 4_655 . . 4_655 ?
O1 N4 C13 C12 -3.0(6) 4_655 . . . ?
N1 Ni1 N1 C1 1.0(4) 4_655 . . . ?
N1 Ni1 N1 C4 178.3(6) 4_655 . . . ?
N1 Ni1 N2 C6 -0.6(7) . . . . ?
N1 Ni1 N2 C9 -180.0(6) . . . . ?
N1 C1 C2 C3 0.6(8) . . . . ?
N1 C4 C5 C6 -3.4(10) . . . . ?
N1 C4 C5 C14 179.0(6) . . . . ?
N2 Ni1 N1 C1 -179.3(6) . . . . ?
N2 Ni1 N1 C4 -2.0(5) . . . . ?
N2 Ni1 N2 C6 179.7(8) 4_655 . . . ?
N2 Ni1 N2 C9 0.3(4) 4_655 . . . ?
N2 C6 C7 C8 -0.9(9) . . . . ?
N3 C1 C2 C3 179.5(6) . . . . ?
N3 C10 C11 C12 179.4(5) . . . . ?
C1 N1 C4 C3 1.0(7) . . . . ?
C1 N1 C4 C5 -178.2(6) . . . . ?
C1 N3 C1 N1 1.1(5) 4_655 . . . ?
C1 N3 C1 C2 -177.6(7) 4_655 . . . ?
C1 N3 C10 C11 73.0(4) 4_655 . . 4_655 ?
C1 N3 C10 C11 -107.0(4) . . . 4_655 ?
C1 N3 C10 C11 73.0(4) . . . . ?
C1 N3 C10 C11 -107.0(4) 4_655 . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C1 C2 C3 Br1 -176.6(5) . . . . ?
C2 C3 C4 N1 -0.7(8) . . . . ?
C2 C3 C4 C5 178.4(7) . . . . ?
C3 C4 C5 C6 177.6(7) . . . . ?
C3 C4 C5 C14 0.1(11) . . . . ?
C4 N1 C1 N3 -179.9(5) . . . . ?
C4 N1 C1 C2 -1.0(8) . . . . ?
C4 C5 C6 N2 0.8(11) . . . . ?
C4 C5 C6 C7 -179.4(8) . . . . ?
C4 C5 C14 C15 -90.7(9) . . . . ?
C4 C5 C14 C19 91.4(9) . . . . ?
C5 C6 C7 C8 179.3(8) . . . . ?
C5 C14 C15 C16 -178.3(8) . . . . ?
C5 C14 C15 C20 4.5(12) . . . . ?
C5 C14 C19 C18 177.5(8) . . . . ?
C5 C14 C19 C22 -4.0(13) . . . . ?
C6 N2 C9 C8 -0.4(8) . . . . ?
C6 N2 C9 C9 179.6(8) . . . 4_655 ?
C6 C5 C14 C15 91.6(9) . . . . ?
C6 C5 C14 C19 -86.3(9) . . . . ?
C6 C7 C8 C9 0.7(9) . . . . ?
C7 C8 C9 N2 -0.2(9) . . . . ?
C7 C8 C9 C9 179.8(13) . . . 4_655 ?
C9 N2 C6 C5 -179.4(7) . . . . ?
C9 N2 C6 C7 0.8(8) . . . . ?
C10 N3 C1 N1 -178.9(5) . . . . ?
C10 N3 C1 C2 2.4(7) . . . . ?
C10 C11 C12 C13 1.2(9) . . . . ?
C11 C10 C11 C12 -0.6(5) 4_655 . . . ?
C11 C12 C13 N4 179.4(5) . . . . ?
C11 C12 C13 C12 -0.6(5) . . . 4_655 ?
C14 C5 C6 N2 178.4(6) . . . . ?
C14 C5 C6 C7 -1.8(12) . . . . ?
C14 C15 C16 C17 0.4(15) . . . . ?
C15 C14 C19 C18 -0.4(13) . . . . ?
C15 C14 C19 C22 178.1(8) . . . . ?
C15 C16 C17 C18 0.4(16) . . . . ?
C15 C16 C17 C21 -179.1(9) . . . . ?
C16 C17 C18 C19 -1.3(15) . . . . ?
C17 C18 C19 C14 1.2(14) . . . . ?
C17 C18 C19 C22 -177.2(9) . . . . ?
C19 C14 C15 C16 -0.4(13) . . . . ?
C19 C14 C15 C20 -177.6(9) . . . . ?
C20 C15 C16 C17 177.7(10) . . . . ?
C21 C17 C18 C19 178.3(9) . . . . ?
Br1 C3 C4 N1 175.8(5) . . . . ?
Br1 C3 C4 C5 -5.1(11) . . . . ?

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

data_13-1_sq
_database_code_depnum_ccdc_archive 'CCDC 2371115'
loop_
_audit_author_name
_audit_author_address
'Xiaofang Li'
;HUNAN university of science and technology
China
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_audit_creation_date             2024-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H33 Br N6 Ni O2'
_chemical_formula_sum            'C42 H33 Br N6 Ni O2'
_chemical_formula_weight         792.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHBrNNiO
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'
Br Br -0.6763 1.2805 '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                   7.7243(3)
_cell_length_b                   15.7073(4)
_cell_length_c                   16.9947(5)
_cell_angle_alpha                97.535(2)
_cell_angle_beta                 100.691(3)
_cell_angle_gamma                98.045(3)
_cell_volume                     1979.86(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13477
_cell_measurement_temperature    93.03(11)
_cell_measurement_theta_max      76.2180
_cell_measurement_theta_min      2.8490
_shelx_estimated_absorpt_T_max   0.717
_shelx_estimated_absorpt_T_min   0.575
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.113a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23413
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.201
_diffrn_reflns_theta_min         2.681
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      93.03(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00  92.00   0.50    0.05    --   45.46-125.00-150.00   72
  2  ω     19.00  46.00   0.50    0.05    --   45.46-125.00-150.00   54
  3  ω     14.00  77.00   0.50    0.05    --   45.46-103.00 -15.00  126
  4  ω     36.00  85.00   0.50    0.05    --   45.46-125.00 120.00   98
  5  ω     77.00 102.00   0.50    0.06    --  106.23 -95.00   0.00   50
  6  ω     65.00 105.00   0.50    0.06    --  106.23-103.00 -15.00   80
  7  ω     37.00 102.00   0.50    0.06    --  106.23-125.00 -30.00  130
  8  ω     35.00  61.00   0.50    0.06    --  106.23 -95.00   0.00   52
  9  ω     36.00  81.00   0.50    0.06    --  106.23-125.00 -90.00   90
 10  ω     37.00 105.00   0.50    0.06    --  106.23 -95.00-180.00  136
 11  ω     37.00  66.00   0.50    0.06    --  106.23-125.00-180.00   58
 12  ω     84.00 111.00   0.50    0.06    --  106.23-125.00 -90.00   54
 13  ω     34.00 105.00   0.50    0.06    --  106.23 -95.00  90.00  142
 14  ω     36.00 107.00   0.50    0.06    --  106.23 -77.00 -30.00  142
 15  ω     34.00  75.00   0.50    0.06    --  106.23 -61.00   0.00   82
 16  ω    -30.00  32.00   0.50    0.05    --   45.46 -19.00  60.00  124
 17  ω    -30.00  30.00   0.50    0.05    --   45.46 -19.00 -60.00  120
 18  ω    -23.00  48.00   0.50    0.05    --   45.46 -38.00-180.00  142
 19  ω    102.00 134.00   0.50    0.06    --  106.23  45.00-120.00   64
 20  ω    142.00 171.00   0.50    0.06    --  106.23  45.00-120.00   58
 21  ω     80.00 163.00   0.50    0.06    --  106.23 125.00  30.00  166
 22  ω    110.00 166.00   0.50    0.06    --  106.23 103.00  85.00  112
 23  ω    -18.00  29.00   0.50    0.05    --  -45.46  19.00 -90.00   94
 24  ω    -36.00  22.00   0.50    0.05    --  -45.46  38.00   0.00  116
 25  ω    -66.00 -32.00   0.50    0.06    -- -104.50  61.00-150.00   68
 26  ω    -66.00 -36.00   0.50    0.06    -- -104.50  61.00-120.00   60
 27  ω    -69.00 -42.00   0.50    0.06    -- -104.50  77.00 -90.00   54
 28  ω   -106.00 -56.00   0.50    0.06    -- -104.50 103.00  85.00  100
 29  ω    -71.00 -45.00   0.50    0.06    -- -104.50 143.00 125.12   52
 30  ω   -125.00 -88.00   0.50    0.06    -- -104.50 143.00 125.12   74
 31  ω   -109.00 -36.00   0.50    0.06    -- -104.50 116.00 104.36  146
 32  ω    -34.00   5.00   0.50    0.05    --  -45.46 103.00  85.00   78
 33  ω    -58.00 -13.00   0.50    0.05    --  -45.46 125.00   0.00   90
 34  ω   -107.00 -69.00   0.50    0.06    -- -104.50 110.00 -60.55   76
 35  ω   -149.00 -91.00   0.50    0.06    -- -104.50 -15.00   0.00  116
 36  ω   -173.00 -91.00   0.50    0.06    -- -104.50 -45.00  60.00  164
 37  ω   -172.00 -91.00   0.50    0.06    -- -104.50 -45.00   0.00  162
 38  ω   -155.00-108.00   0.50    0.06    -- -104.50 -45.00 -90.00   94
 39  ω   -162.00 -86.00   0.50    0.06    -- -104.50-103.00 -15.00  152
 40  ω   -145.00-115.00   0.50    0.06    -- -104.50 -95.00  30.00   60
;
_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      -0.0897837000
_diffrn_orient_matrix_UB_12      0.0113645000
_diffrn_orient_matrix_UB_13      0.0735576000
_diffrn_orient_matrix_UB_21      0.1746644000
_diffrn_orient_matrix_UB_22      0.0552293000
_diffrn_orient_matrix_UB_23      0.0514635000
_diffrn_orient_matrix_UB_31      -0.0619116000
_diffrn_orient_matrix_UB_32      0.0830357000
_diffrn_orient_matrix_UB_33      -0.0260542000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                6767
_reflns_number_total             7924
_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 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.556
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.131
_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     475
_refine_ls_number_reflns         7924
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0810
_refine_ls_restrained_S_all      1.050
_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)+(0.1410P)²+5.2982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2339
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C11(H11), C12(H12), C15(H15), C16(H16), C20(H20),
 C21(H21), C23(H23), C24(H24), C27(H27), C29(H29), C36(H36), C38(H38)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_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
Br1 Br 1.12109(6) 0.55265(3) 0.34002(3) 0.03969(19) Uani 1 1 d . . . . .
Ni1 Ni 0.39309(10) 0.36997(4) 0.19196(4) 0.0313(2) Uani 1 1 d . . . . .
O1 O 1.5534(5) 0.3515(3) 0.4943(3) 0.0560(10) Uani 1 1 d . . . . .
O2 O 1.4674(5) 0.4442(3) 0.5777(2) 0.0495(9) Uani 1 1 d . . . . .
N1 N 0.4974(5) 0.2817(2) 0.2351(2) 0.0335(8) Uani 1 1 d . . . . .
N2 N 0.5962(5) 0.4548(2) 0.2311(2) 0.0314(8) Uani 1 1 d . . . . .
N3 N 0.2638(5) 0.4490(2) 0.1495(2) 0.0342(8) Uani 1 1 d . . . . .
N4 N 0.1787(5) 0.2947(2) 0.1493(2) 0.0360(8) Uani 1 1 d . . . . .
N5 N 1.4412(6) 0.3919(3) 0.5148(3) 0.0424(9) Uani 1 1 d . . . . .
N6 N 0.7804(5) 0.3680(2) 0.3029(2) 0.0325(8) Uani 1 1 d . . . . .
C1 C 0.4149(7) 0.1951(3) 0.2301(3) 0.0388(10) Uani 1 1 d . . . . .
C2 C 0.5388(8) 0.1524(3) 0.2773(3) 0.0449(12) Uani 1 1 d . . . . .
H2 H 0.519836 0.092964 0.283912 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6898(7) 0.2123(3) 0.3113(3) 0.0421(11) Uani 1 1 d . . . . .
H3 H 0.793659 0.202834 0.346600 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6595(6) 0.2912(3) 0.2833(3) 0.0333(9) Uani 1 1 d . . . . .
C5 C 0.7528(6) 0.4449(3) 0.2753(3) 0.0311(9) Uani 1 1 d . . . . .
C6 C 0.8767(6) 0.5252(3) 0.2883(3) 0.0332(9) Uani 1 1 d . . . . .
C7 C 0.7918(7) 0.5827(3) 0.2518(3) 0.0350(9) Uani 1 1 d . . . . .
H7 H 0.842412 0.640885 0.249801 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6147(7) 0.5423(3) 0.2168(3) 0.0345(9) Uani 1 1 d . . . . .
C9 C 0.4795(7) 0.5812(3) 0.1784(3) 0.0356(10) Uani 1 1 d . . . . .
C10 C 0.3034(7) 0.5367(3) 0.1471(3) 0.0343(9) Uani 1 1 d . . . . .
C11 C 0.1433(7) 0.5642(3) 0.1131(3) 0.0397(10) Uani 1 1 d . . . . .
H11 H 0.131226 0.621770 0.104371 0.048 Uiso 1 1 calc R U . . .
C12 C 0.0092(7) 0.4940(3) 0.0952(3) 0.0400(10) Uani 1 1 d . . . . .
H12 H -0.112929 0.493615 0.072441 0.048 Uiso 1 1 calc R U . . .
C13 C 0.0872(6) 0.4214(3) 0.1170(3) 0.0350(9) Uani 1 1 d . . . . .
C14 C 0.0372(7) 0.3301(3) 0.1172(3) 0.0374(10) Uani 1 1 d . . . . .
C15 C -0.1192(8) 0.2642(3) 0.0970(3) 0.0447(11) Uani 1 1 d . . . . .
H15 H -0.236986 0.270795 0.073204 0.054 Uiso 1 1 calc R U . . .
C16 C -0.0642(7) 0.1895(3) 0.1191(3) 0.0442(11) Uani 1 1 d . . . . .
H16 H -0.138420 0.134482 0.112802 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1226(7) 0.2086(3) 0.1530(3) 0.0386(10) Uani 1 1 d . . . . .
C18 C 0.2410(7) 0.1595(3) 0.1911(3) 0.0393(10) Uani 1 1 d . . . . .
C19 C 0.9448(6) 0.3669(3) 0.3593(3) 0.0316(9) Uani 1 1 d . . . . .
C20 C 0.9592(6) 0.3933(3) 0.4409(3) 0.0350(9) Uani 1 1 d . . . . .
H20 H 0.857819 0.406412 0.461302 0.042 Uiso 1 1 calc R U . . .
C21 C 1.1219(6) 0.4005(3) 0.4929(3) 0.0356(9) Uani 1 1 d . . . . .
H21 H 1.135820 0.420298 0.549313 0.043 Uiso 1 1 calc R U . . .
C22 C 1.2645(6) 0.3783(3) 0.4610(3) 0.0364(10) Uani 1 1 d . . . . .
C23 C 1.2483(7) 0.3440(3) 0.3803(3) 0.0412(11) Uani 1 1 d . . . . .
H23 H 1.346235 0.324781 0.360889 0.049 Uiso 1 1 calc R U . . .
C24 C 1.0849(7) 0.3388(3) 0.3287(3) 0.0374(10) Uani 1 1 d . . . . .
H24 H 1.068784 0.316087 0.272677 0.045 Uiso 1 1 calc R U . . .
C25 C 0.5202(6) 0.6759(3) 0.1695(3) 0.0349(9) Uani 1 1 d . . . . .
C26 C 0.5517(7) 0.6976(3) 0.0951(3) 0.0400(10) Uani 1 1 d . . . . .
C27 C 0.5879(8) 0.7854(3) 0.0874(3) 0.0441(11) Uani 1 1 d . . . . .
H27 H 0.608121 0.800216 0.037048 0.053 Uiso 1 1 calc R U . . .
C28 C 0.5953(8) 0.8521(3) 0.1515(4) 0.0457(12) Uani 1 1 d . . . . .
C29 C 0.5644(8) 0.8285(3) 0.2238(4) 0.0462(12) Uani 1 1 d . . . . .
H29 H 0.568370 0.873028 0.267982 0.055 Uiso 1 1 calc R U . . .
C30 C 0.5276(7) 0.7418(3) 0.2345(3) 0.0421(11) Uani 1 1 d . . . . .
C31 C 0.5519(9) 0.6285(3) 0.0248(3) 0.0490(13) Uani 1 1 d . . . . .
H31A H 0.648002 0.595396 0.039842 0.073 Uiso 1 1 calc R U . . .
H31B H 0.571086 0.656141 -0.022088 0.073 Uiso 1 1 calc R U . . .
H31C H 0.436686 0.589108 0.010756 0.073 Uiso 1 1 calc R U . . .
C32 C 0.6376(9) 0.9465(3) 0.1422(4) 0.0559(15) Uani 1 1 d . . . . .
H32A H 0.767385 0.965555 0.155349 0.084 Uiso 1 1 calc R U . . .
H32B H 0.582421 0.982087 0.179061 0.084 Uiso 1 1 calc R U . . .
H32C H 0.590362 0.953205 0.086104 0.084 Uiso 1 1 calc R U . . .
C33 C 0.4983(10) 0.7208(3) 0.3159(4) 0.0558(15) Uani 1 1 d . . . . .
H33A H 0.377218 0.688486 0.309545 0.084 Uiso 1 1 calc R U . . .
H33B H 0.513172 0.775101 0.354028 0.084 Uiso 1 1 calc R U . . .
H33C H 0.585680 0.685341 0.336758 0.084 Uiso 1 1 calc R U . . .
C34 C 0.1807(7) 0.0639(3) 0.1913(3) 0.0435(11) Uani 1 1 d . . . . .
C35 C 0.1842(7) 0.0033(3) 0.1236(4) 0.0456(12) Uani 1 1 d . . . . .
C36 C 0.1382(8) -0.0852(3) 0.1267(4) 0.0531(14) Uani 1 1 d . . . . .
H36 H 0.140853 -0.126784 0.081182 0.064 Uiso 1 1 calc R U . . .
C37 C 0.0886(8) -0.1140(3) 0.1942(4) 0.0561(15) Uani 1 1 d . . . . .
C38 C 0.0805(8) -0.0541(3) 0.2582(4) 0.0561(15) Uani 1 1 d . . . . .
H38 H 0.041884 -0.073785 0.303665 0.067 Uiso 1 1 calc R U . . .
C39 C 0.1272(8) 0.0362(3) 0.2598(4) 0.0516(13) Uani 1 1 d . . . . .
C40 C 0.2396(9) 0.0327(4) 0.0508(4) 0.0538(13) Uani 1 1 d . . . . .
H40A H 0.151281 0.065011 0.024969 0.081 Uiso 1 1 calc R U . . .
H40B H 0.247499 -0.018125 0.012328 0.081 Uiso 1 1 calc R U . . .
H40C H 0.356588 0.070572 0.067266 0.081 Uiso 1 1 calc R U . . .
C41 C 0.0417(9) -0.2107(4) 0.1946(5) 0.0693(19) Uani 1 1 d . . . . .
H41A H -0.006122 -0.240841 0.138906 0.104 Uiso 1 1 calc R U . . .
H41B H -0.048356 -0.220925 0.227550 0.104 Uiso 1 1 calc R U . . .
H41C H 0.149198 -0.232916 0.217558 0.104 Uiso 1 1 calc R U . . .
C42 C 0.1186(10) 0.1008(4) 0.3330(4) 0.0637(17) Uani 1 1 d . . . . .
H42A H 0.240104 0.126719 0.362189 0.096 Uiso 1 1 calc R U . . .
H42B H 0.055595 0.070547 0.369118 0.096 Uiso 1 1 calc R U . . .
H42C H 0.054453 0.146706 0.315120 0.096 Uiso 1 1 calc R U . . .


_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
Br1 C6 1.891(5) . ?
Ni1 N1 1.862(4) . ?
Ni1 N2 1.864(4) . ?
Ni1 N3 1.837(4) . ?
Ni1 N4 1.857(4) . ?
O1 N5 1.218(6) . ?
O2 N5 1.226(6) . ?
N1 C1 1.404(5) . ?
N1 C4 1.341(6) . ?
N2 C5 1.341(6) . ?
N2 C8 1.418(5) . ?
N3 C10 1.376(5) . ?
N3 C13 1.359(6) . ?
N4 C14 1.353(7) . ?
N4 C17 1.374(6) . ?
N5 C22 1.466(6) . ?
N6 C4 1.380(5) . ?
N6 C5 1.380(6) . ?
N6 C19 1.446(6) . ?
C1 C2 1.430(8) . ?
C1 C18 1.385(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.419(6) . ?
C5 C6 1.437(5) . ?
C6 C7 1.340(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.409(7) . ?
C8 C9 1.386(7) . ?
C9 C10 1.410(7) . ?
C9 C25 1.510(6) . ?
C10 C11 1.414(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.421(7) . ?
C13 C14 1.433(6) . ?
C14 C15 1.432(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.424(7) . ?
C17 C18 1.399(8) . ?
C18 C34 1.510(6) . ?
C19 C20 1.374(6) . ?
C19 C24 1.385(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(7) . ?
C22 C23 1.382(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.407(7) . ?
C25 C30 1.397(7) . ?
C26 C27 1.397(6) . ?
C26 C31 1.505(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(7) . ?
C28 C29 1.382(8) . ?
C28 C32 1.508(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(7) . ?
C30 C33 1.512(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.401(8) . ?
C34 C39 1.404(8) . ?
C35 C36 1.396(7) . ?
C35 C40 1.489(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(10) . ?
C37 C38 1.359(9) . ?
C37 C41 1.512(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.410(7) . ?
C39 C42 1.517(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 94.31(16) . . ?
N3 Ni1 N1 173.01(17) . . ?
N3 Ni1 N2 92.14(16) . . ?
N3 Ni1 N4 81.90(17) . . ?
N4 Ni1 N1 91.64(17) . . ?
N4 Ni1 N2 174.03(17) . . ?
C1 N1 Ni1 126.5(3) . . ?
C4 N1 Ni1 126.1(3) . . ?
C4 N1 C1 107.1(4) . . ?
C5 N2 Ni1 127.2(3) . . ?
C5 N2 C8 107.1(4) . . ?
C8 N2 Ni1 125.6(3) . . ?
C10 N3 Ni1 133.6(3) . . ?
C13 N3 Ni1 117.7(3) . . ?
C13 N3 C10 108.5(4) . . ?
C14 N4 Ni1 117.2(3) . . ?
C14 N4 C17 109.4(4) . . ?
C17 N4 Ni1 132.6(4) . . ?
O1 N5 O2 123.8(5) . . ?
O1 N5 C22 118.5(5) . . ?
O2 N5 C22 117.7(4) . . ?
C4 N6 C5 125.1(4) . . ?
C4 N6 C19 116.0(4) . . ?
C5 N6 C19 118.8(3) . . ?
N1 C1 C2 107.4(4) . . ?
C18 C1 N1 126.0(5) . . ?
C18 C1 C2 126.4(4) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 C1 108.2(4) . . ?
C3 C2 H2 125.9 . . ?
C2 C3 H3 127.0 . . ?
C2 C3 C4 106.0(4) . . ?
C4 C3 H3 127.0 . . ?
N1 C4 N6 124.0(4) . . ?
N1 C4 C3 111.3(4) . . ?
N6 C4 C3 124.7(4) . . ?
N2 C5 N6 122.7(4) . . ?
N2 C5 C6 109.1(4) . . ?
N6 C5 C6 128.2(4) . . ?
C5 C6 Br1 130.4(4) . . ?
C7 C6 Br1 121.9(3) . . ?
C7 C6 C5 107.6(4) . . ?
C6 C7 H7 125.8 . . ?
C6 C7 C8 108.4(4) . . ?
C8 C7 H7 125.8 . . ?
C7 C8 N2 107.7(4) . . ?
C9 C8 N2 125.6(4) . . ?
C9 C8 C7 126.6(4) . . ?
C8 C9 C10 123.2(4) . . ?
C8 C9 C25 119.1(4) . . ?
C10 C9 C25 117.7(4) . . ?
N3 C10 C9 119.4(4) . . ?
N3 C10 C11 107.6(4) . . ?
C9 C10 C11 132.9(4) . . ?
C10 C11 H11 125.8 . . ?
C12 C11 C10 108.3(4) . . ?
C12 C11 H11 125.8 . . ?
C11 C12 H12 126.6 . . ?
C11 C12 C13 106.9(5) . . ?
C13 C12 H12 126.6 . . ?
N3 C13 C12 108.7(4) . . ?
N3 C13 C14 111.3(4) . . ?
C12 C13 C14 140.0(5) . . ?
N4 C14 C13 111.4(4) . . ?
N4 C14 C15 108.9(4) . . ?
C15 C14 C13 139.6(5) . . ?
C14 C15 H15 127.0 . . ?
C16 C15 C14 106.0(5) . . ?
C16 C15 H15 127.0 . . ?
C15 C16 H16 125.7 . . ?
C15 C16 C17 108.6(4) . . ?
C17 C16 H16 125.7 . . ?
N4 C17 C16 107.0(4) . . ?
N4 C17 C18 120.5(4) . . ?
C18 C17 C16 132.3(4) . . ?
C1 C18 C17 122.7(4) . . ?
C1 C18 C34 117.2(5) . . ?
C17 C18 C34 120.1(4) . . ?
C20 C19 N6 120.0(4) . . ?
C20 C19 C24 121.7(4) . . ?
C24 C19 N6 118.3(4) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.3(4) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.4(4) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 N5 118.7(4) . . ?
C21 C22 C23 122.9(5) . . ?
C23 C22 N5 118.4(4) . . ?
C22 C23 H23 121.1 . . ?
C24 C23 C22 117.8(4) . . ?
C24 C23 H23 121.1 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C9 119.3(4) . . ?
C30 C25 C9 120.7(4) . . ?
C30 C25 C26 120.0(4) . . ?
C25 C26 C31 121.5(4) . . ?
C27 C26 C25 118.8(4) . . ?
C27 C26 C31 119.6(4) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.0(5) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C32 121.1(5) . . ?
C29 C28 C27 117.6(4) . . ?
C29 C28 C32 121.3(5) . . ?
C28 C29 H29 118.7 . . ?
C28 C29 C30 122.6(5) . . ?
C30 C29 H29 118.7 . . ?
C25 C30 C33 121.4(4) . . ?
C29 C30 C25 119.0(5) . . ?
C29 C30 C33 119.6(4) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C18 119.1(5) . . ?
C35 C34 C39 120.7(5) . . ?
C39 C34 C18 120.2(5) . . ?
C34 C35 C40 120.7(5) . . ?
C36 C35 C34 118.5(5) . . ?
C36 C35 C40 120.9(5) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.8(5) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C41 119.6(6) . . ?
C38 C37 C36 118.8(5) . . ?
C38 C37 C41 121.6(6) . . ?
C37 C38 H38 118.8 . . ?
C37 C38 C39 122.5(6) . . ?
C39 C38 H38 118.8 . . ?
C34 C39 C38 117.8(5) . . ?
C34 C39 C42 121.6(5) . . ?
C38 C39 C42 120.6(6) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
Br1 C6 C7 C8 178.0(3) . . . . ?
Ni1 N1 C1 C2 -175.1(3) . . . . ?
Ni1 N1 C1 C18 0.9(7) . . . . ?
Ni1 N1 C4 N6 -5.5(7) . . . . ?
Ni1 N1 C4 C3 174.3(3) . . . . ?
Ni1 N2 C5 N6 -4.3(6) . . . . ?
Ni1 N2 C5 C6 176.5(3) . . . . ?
Ni1 N2 C8 C7 -175.8(3) . . . . ?
Ni1 N2 C8 C9 6.7(6) . . . . ?
Ni1 N3 C10 C9 4.1(7) . . . . ?
Ni1 N3 C10 C11 -174.0(3) . . . . ?
Ni1 N3 C13 C12 174.3(3) . . . . ?
Ni1 N3 C13 C14 -4.3(5) . . . . ?
Ni1 N4 C14 C13 4.7(5) . . . . ?
Ni1 N4 C14 C15 -172.8(3) . . . . ?
Ni1 N4 C17 C16 171.3(4) . . . . ?
Ni1 N4 C17 C18 -4.2(7) . . . . ?
O1 N5 C22 C21 159.7(4) . . . . ?
O1 N5 C22 C23 -20.6(6) . . . . ?
O2 N5 C22 C21 -20.8(6) . . . . ?
O2 N5 C22 C23 158.9(4) . . . . ?
N1 Ni1 N2 C5 -0.8(4) . . . . ?
N1 Ni1 N2 C8 177.0(4) . . . . ?
N1 Ni1 N4 C14 171.7(3) . . . . ?
N1 Ni1 N4 C17 2.7(4) . . . . ?
N1 C1 C2 C3 1.4(6) . . . . ?
N1 C1 C18 C17 -2.0(8) . . . . ?
N1 C1 C18 C34 178.5(5) . . . . ?
N2 Ni1 N1 C1 178.6(4) . . . . ?
N2 Ni1 N1 C4 5.5(4) . . . . ?
N2 Ni1 N3 C10 0.6(4) . . . . ?
N2 Ni1 N3 C13 -174.3(3) . . . . ?
N2 C5 C6 Br1 -176.0(3) . . . . ?
N2 C5 C6 C7 0.3(5) . . . . ?
N2 C8 C9 C10 -0.9(7) . . . . ?
N2 C8 C9 C25 178.7(4) . . . . ?
N3 Ni1 N2 C5 176.5(4) . . . . ?
N3 Ni1 N2 C8 -5.6(4) . . . . ?
N3 Ni1 N4 C14 -5.6(3) . . . . ?
N3 Ni1 N4 C17 -174.7(5) . . . . ?
N3 C10 C11 C12 -0.1(5) . . . . ?
N3 C13 C14 N4 -0.2(6) . . . . ?
N3 C13 C14 C15 176.1(6) . . . . ?
N4 Ni1 N1 C1 -0.9(4) . . . . ?
N4 Ni1 N1 C4 -174.0(4) . . . . ?
N4 Ni1 N3 C10 -179.7(4) . . . . ?
N4 Ni1 N3 C13 5.5(3) . . . . ?
N4 C14 C15 C16 0.5(6) . . . . ?
N4 C17 C18 C1 3.4(7) . . . . ?
N4 C17 C18 C34 -177.0(4) . . . . ?
N5 C22 C23 C24 -174.3(4) . . . . ?
N6 C5 C6 Br1 4.8(7) . . . . ?
N6 C5 C6 C7 -178.8(4) . . . . ?
N6 C19 C20 C21 -173.2(4) . . . . ?
N6 C19 C24 C23 174.5(4) . . . . ?
C1 N1 C4 N6 -179.7(4) . . . . ?
C1 N1 C4 C3 0.1(5) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C1 C18 C34 C35 -97.6(6) . . . . ?
C1 C18 C34 C39 80.5(7) . . . . ?
C2 C1 C18 C17 173.3(5) . . . . ?
C2 C1 C18 C34 -6.3(8) . . . . ?
C2 C3 C4 N1 0.8(6) . . . . ?
C2 C3 C4 N6 -179.4(5) . . . . ?
C4 N1 C1 C2 -0.9(5) . . . . ?
C4 N1 C1 C18 175.0(5) . . . . ?
C4 N6 C5 N2 6.0(7) . . . . ?
C4 N6 C5 C6 -175.0(4) . . . . ?
C4 N6 C19 C20 -93.7(5) . . . . ?
C4 N6 C19 C24 86.4(5) . . . . ?
C5 N2 C8 C7 2.4(5) . . . . ?
C5 N2 C8 C9 -175.1(4) . . . . ?
C5 N6 C4 N1 -0.8(7) . . . . ?
C5 N6 C4 C3 179.4(4) . . . . ?
C5 N6 C19 C20 84.1(5) . . . . ?
C5 N6 C19 C24 -95.8(5) . . . . ?
C5 C6 C7 C8 1.2(5) . . . . ?
C6 C7 C8 N2 -2.2(5) . . . . ?
C6 C7 C8 C9 175.2(4) . . . . ?
C7 C8 C9 C10 -177.9(4) . . . . ?
C7 C8 C9 C25 1.6(7) . . . . ?
C8 N2 C5 N6 177.5(4) . . . . ?
C8 N2 C5 C6 -1.7(5) . . . . ?
C8 C9 C10 N3 -4.4(7) . . . . ?
C8 C9 C10 C11 173.1(5) . . . . ?
C8 C9 C25 C26 100.1(6) . . . . ?
C8 C9 C25 C30 -79.6(6) . . . . ?
C9 C10 C11 C12 -177.9(5) . . . . ?
C9 C25 C26 C27 179.5(5) . . . . ?
C9 C25 C26 C31 -2.1(8) . . . . ?
C9 C25 C30 C29 -179.6(5) . . . . ?
C9 C25 C30 C33 1.0(8) . . . . ?
C10 N3 C13 C12 -1.7(5) . . . . ?
C10 N3 C13 C14 179.6(4) . . . . ?
C10 C9 C25 C26 -80.3(6) . . . . ?
C10 C9 C25 C30 99.9(6) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C11 C12 C13 N3 1.6(5) . . . . ?
C11 C12 C13 C14 179.7(6) . . . . ?
C12 C13 C14 N4 -178.3(6) . . . . ?
C12 C13 C14 C15 -2.0(11) . . . . ?
C13 N3 C10 C9 179.3(4) . . . . ?
C13 N3 C10 C11 1.2(5) . . . . ?
C13 C14 C15 C16 -175.8(6) . . . . ?
C14 N4 C17 C16 1.6(5) . . . . ?
C14 N4 C17 C18 -173.9(4) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C15 C16 C17 N4 -1.3(6) . . . . ?
C15 C16 C17 C18 173.5(5) . . . . ?
C16 C17 C18 C1 -170.7(5) . . . . ?
C16 C17 C18 C34 8.8(8) . . . . ?
C17 N4 C14 C13 176.1(4) . . . . ?
C17 N4 C14 C15 -1.3(5) . . . . ?
C17 C18 C34 C35 82.9(6) . . . . ?
C17 C18 C34 C39 -99.1(6) . . . . ?
C18 C1 C2 C3 -174.5(5) . . . . ?
C18 C34 C35 C36 176.3(5) . . . . ?
C18 C34 C35 C40 -2.4(8) . . . . ?
C18 C34 C39 C38 -177.0(5) . . . . ?
C18 C34 C39 C42 3.3(9) . . . . ?
C19 N6 C4 N1 176.8(4) . . . . ?
C19 N6 C4 C3 -3.0(7) . . . . ?
C19 N6 C5 N2 -171.6(4) . . . . ?
C19 N6 C5 C6 7.4(7) . . . . ?
C19 C20 C21 C22 -1.9(6) . . . . ?
C20 C19 C24 C23 -5.4(7) . . . . ?
C20 C21 C22 N5 175.5(4) . . . . ?
C20 C21 C22 C23 -4.2(7) . . . . ?
C21 C22 C23 C24 5.4(7) . . . . ?
C22 C23 C24 C19 -0.5(7) . . . . ?
C24 C19 C20 C21 6.7(6) . . . . ?
C25 C9 C10 N3 176.0(4) . . . . ?
C25 C9 C10 C11 -6.4(8) . . . . ?
C25 C26 C27 C28 0.6(8) . . . . ?
C26 C25 C30 C29 0.7(8) . . . . ?
C26 C25 C30 C33 -178.7(5) . . . . ?
C26 C27 C28 C29 -0.3(9) . . . . ?
C26 C27 C28 C32 179.0(6) . . . . ?
C27 C28 C29 C30 0.3(9) . . . . ?
C28 C29 C30 C25 -0.5(9) . . . . ?
C28 C29 C30 C33 178.9(6) . . . . ?
C30 C25 C26 C27 -0.7(8) . . . . ?
C30 C25 C26 C31 177.6(5) . . . . ?
C31 C26 C27 C28 -177.8(6) . . . . ?
C32 C28 C29 C30 -179.0(6) . . . . ?
C34 C35 C36 C37 0.4(8) . . . . ?
C35 C34 C39 C38 1.1(9) . . . . ?
C35 C34 C39 C42 -178.7(6) . . . . ?
C35 C36 C37 C38 1.7(9) . . . . ?
C35 C36 C37 C41 -179.4(5) . . . . ?
C36 C37 C38 C39 -2.5(10) . . . . ?
C37 C38 C39 C34 1.1(10) . . . . ?
C37 C38 C39 C42 -179.1(6) . . . . ?
C39 C34 C35 C36 -1.8(8) . . . . ?
C39 C34 C35 C40 179.5(5) . . . . ?
C40 C35 C36 C37 179.1(5) . . . . ?
C41 C37 C38 C39 178.7(6) . . . . ?

_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 1.647
_oxdiff_exptl_absorpt_empirical_full_min 0.642
####################################################################### 
# 
# 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_14-2
_database_code_depnum_ccdc_archive 'CCDC 2371117'
loop_
_audit_author_name
_audit_author_address
'Xiaofang Li'
;HUNAN university of science and technology
China
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_audit_creation_date             2024-06-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H30 N4 Ni O'
_chemical_formula_sum            'C37 H30 N4 Ni O'
_chemical_formula_weight         605.36
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNNiO
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      trigonal
_space_group_IT_number           144
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   15.6765(2)
_cell_length_b                   15.6765(2)
_cell_length_c                   30.1736(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6421.8(2)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    9588
_cell_measurement_temperature    93.01(14)
_cell_measurement_theta_max      75.4380
_cell_measurement_theta_min      3.2270
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.113a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light bronze'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2844
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 0 1 0.0379
-5 10 5 0.0523
8 2 0 0.0762
4 -10 -5 0.0291
-9 2 2 0.0393
0 0 0 0.0000
0 -2 19 0.0312
-2 -1 0 0.0275
2 1 0 0.0956
-2 2 1 0.0547
2 -2 -1 0.0766
-9 1 3 0.0531
-1 5 -16 0.0242

_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
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
-8.9511 0.2995 1.0190 -0.0071 -0.1258 0.9920
-5.0554 9.7874 5.3266 0.0233 0.9821 0.1870
7.8299 1.7232 0.0893 0.0118 0.3274 -0.9448
3.8108 -9.7358 -5.1800 -0.0243 -0.9985 -0.0495
-9.4420 1.5018 1.5604 -0.0090 -0.0041 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.1312 -2.4625 18.8388 0.9846 -0.0249 0.1732
-2.0028 -0.9985 0.0002 0.0101 -0.1412 0.2647
2.0028 0.9985 -0.0002 -0.0101 0.1412 -0.2647
-2.0008 1.9991 0.9979 -0.0052 0.1812 0.1459
2.0008 -1.9991 -0.9979 0.0052 -0.1812 -0.1459
-9.2634 1.1701 2.6083 0.0509 -0.0224 0.9985
-1.2895 5.3271 -16.3965 -0.9323 0.3290 -0.1503

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            23290
_diffrn_reflns_point_group_measured_fraction_full 0.801
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        67.012
_diffrn_reflns_theta_max         67.012
_diffrn_reflns_theta_min         3.255
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      93.01(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00 -32.00   0.50    2.90    --  -46.21 149.00  36.00  134
  2  ω    -72.00 -32.00   0.50   11.53    -- -104.50  69.00  -6.00   80
  3  ω    -75.00 -36.00   0.50   11.53    -- -104.50  67.00 166.00   78
  4  ω    121.00 175.00   0.50   11.53    --  106.23  13.00 158.00  108
  5  ω     -9.00  18.00   0.50    2.90    --  -46.21  19.00 -30.00   54
  6  ω    -16.00  10.00   0.50    2.90    --  -46.21  19.00  30.00   52
  7  ω    -23.00  29.00   0.50    2.90    --   46.21 -19.00 120.00  104
  8  ω    -71.00 -44.00   0.50   11.53    -- -104.50  77.00-180.00   54
  9  ω    -57.00 -32.00   0.50   11.53    -- -104.50  61.00  60.00   50
 10  ω    -66.00 -32.00   0.50   11.53    -- -104.50  61.00 -30.00   68
 11  ω   -163.00-138.00   0.50   11.53    -- -104.50 -30.00  30.00   50
 12  ω    -66.00 -40.00   0.50   11.53    -- -104.50  61.00  30.00   52
 13  ω    -57.00 -32.00   0.50   11.53    -- -104.50  61.00 120.00   50
 14  ω     91.00 150.00   0.50   11.53    --  106.23  15.00 -30.00  118
 15  ω     35.00 108.00   0.50   11.53    --  106.23 -77.00-120.00  146
;
_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      0.0056912000
_diffrn_orient_matrix_UB_12      -0.0215662000
_diffrn_orient_matrix_UB_13      0.0494044000
_diffrn_orient_matrix_UB_21      0.0188954000
_diffrn_orient_matrix_UB_22      0.1035259000
_diffrn_orient_matrix_UB_23      0.0120808000
_diffrn_orient_matrix_UB_31      -0.1116780000
_diffrn_orient_matrix_UB_32      -0.0410785000
_diffrn_orient_matrix_UB_33      0.0046019000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.610
_reflns_Friedel_fraction_full    0.607
_reflns_Friedel_fraction_max     0.607
_reflns_number_gt                10370
_reflns_number_total             12249
_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 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         12249
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.035
_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)+(0.0929P)²+1.4844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1456
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C11(H11), C12(H12), C15(H15), C16(H16), C19(H19),
 C22(H22), C24(H24), C31(H31), C33(H33), C39(H39), C40(H40), C44(H44), C45(H45),
  C48(H48), C53(H53), C54(H54), C56(H56), C59(H59), C61(H61), C68(H68),
 C70(H70), C76(H76), C77(H77), C80(H80), C81(H81), C85(H85), C86(H86), C89(H89),
  C93(H93), C96(H96), C98(H98), C105(H105), C107(H107)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C),
 C74(H74A,H74B,H74C), C100(H10A,H10B,H10C), C101(H10D,H10E,H10F), C102(H10G,
 H10H,H10I), C109(H10J,H10K,H10L), C110(H11A,H11B,H11C), C111(H11D,H11E,H11F)
;
_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 0.73477(8) 0.11120(8) 0.49805(3) 0.0202(2) Uani 1 1 d . . . . .
Ni2 Ni 0.22635(8) 0.60746(8) 0.49765(3) 0.0207(2) Uani 1 1 d . . . . .
Ni3 Ni 0.72801(8) 0.61282(9) 0.50315(3) 0.0232(3) Uani 1 1 d . . . . .
O1 O 0.5341(3) 0.1048(3) 0.31543(16) 0.0222(10) Uani 1 1 d . . . . .
O2 O 0.2293(4) 0.7912(4) 0.6853(2) 0.0375(15) Uani 1 1 d . . . . .
O3 O 0.8957(4) 0.7847(4) 0.31452(17) 0.0431(12) Uani 1 1 d . . . . .
N1 N 0.7475(4) 0.0109(4) 0.47920(18) 0.0213(11) Uani 1 1 d . . . . .
N2 N 0.6790(4) 0.1038(4) 0.44561(17) 0.0204(11) Uani 1 1 d . . . . .
N3 N 0.7222(4) 0.2113(4) 0.51761(18) 0.0215(11) Uani 1 1 d . . . . .
N4 N 0.7868(4) 0.1169(4) 0.55143(17) 0.0200(11) Uani 1 1 d . . . . .
N5 N 0.2359(4) 0.5617(4) 0.44498(18) 0.0219(11) Uani 1 1 d . . . . .
N6 N 0.1241(4) 0.4935(4) 0.51564(18) 0.0225(11) Uani 1 1 d . . . . .
N7 N 0.2194(4) 0.6528(4) 0.55096(18) 0.0202(11) Uani 1 1 d . . . . .
N8 N 0.3301(4) 0.7199(4) 0.48072(18) 0.0211(11) Uani 1 1 d . . . . .
N9 N 0.8389(4) 0.6166(4) 0.51916(19) 0.0236(12) Uani 1 1 d . . . . .
N10 N 0.7718(4) 0.6641(4) 0.44946(19) 0.0240(12) Uani 1 1 d . . . . .
N11 N 0.6149(4) 0.6047(4) 0.48702(18) 0.0238(12) Uani 1 1 d . . . . .
N12 N 0.6833(4) 0.5571(4) 0.5562(2) 0.0231(12) Uani 1 1 d . . . . .
C1 C 0.7884(4) -0.0393(4) 0.5000(2) 0.0202(12) Uani 1 1 d . . . . .
C2 C 0.7822(4) -0.1098(4) 0.4678(2) 0.0210(13) Uani 1 1 d . . . . .
H2 H 0.804577 -0.155476 0.471931 0.025 Uiso 1 1 calc R U . . .
C3 C 0.7383(5) -0.1001(5) 0.4298(2) 0.0220(13) Uani 1 1 d . . . . .
H3 H 0.724463 -0.137747 0.403371 0.026 Uiso 1 1 calc R U . . .
C4 C 0.7177(4) -0.0214(5) 0.4381(2) 0.0200(12) Uani 1 1 d . . . . .
C5 C 0.6764(4) 0.0343(4) 0.4167(2) 0.0183(12) Uani 1 1 d . . . . .
C6 C 0.6325(4) 0.0409(4) 0.3778(2) 0.0155(11) Uani 1 1 d . . . . .
H6 H 0.620707 0.002263 0.351875 0.019 Uiso 1 1 calc R U . . .
C7 C 0.6081(4) 0.1171(4) 0.38429(19) 0.0151(11) Uani 1 1 d . . . . .
C8 C 0.6399(4) 0.1555(4) 0.4280(2) 0.0165(12) Uani 1 1 d . . . . .
C9 C 0.6335(4) 0.2300(4) 0.4557(2) 0.0168(12) Uani 1 1 d . . . . .
C10 C 0.6754(5) 0.2565(4) 0.4973(2) 0.0203(12) Uani 1 1 d . . . . .
C11 C 0.6783(5) 0.3255(4) 0.5312(2) 0.0216(13) Uani 1 1 d . . . . .
H11 H 0.652798 0.368906 0.528021 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7234(5) 0.3165(5) 0.5677(2) 0.0212(13) Uani 1 1 d . . . . .
H12 H 0.736451 0.353172 0.594353 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7482(4) 0.2407(4) 0.5586(2) 0.0175(12) Uani 1 1 d . . . . .
C14 C 0.7884(4) 0.1827(4) 0.5805(2) 0.0191(12) Uani 1 1 d . . . . .
C15 C 0.8280(4) 0.1710(5) 0.6203(2) 0.0210(13) Uani 1 1 d . . . . .
H15 H 0.839210 0.208318 0.646619 0.025 Uiso 1 1 calc R U . . .
C16 C 0.8476(5) 0.0945(5) 0.6138(2) 0.0211(13) Uani 1 1 d . . . . .
H16 H 0.873334 0.068905 0.635135 0.025 Uiso 1 1 calc R U . . .
C17 C 0.8219(4) 0.0618(4) 0.5692(2) 0.0178(12) Uani 1 1 d . . . . .
C18 C 0.8244(4) -0.0158(4) 0.5431(2) 0.0203(13) Uani 1 1 d . . . . .
C19 C 0.5604(4) 0.1448(4) 0.35105(17) 0.0150(10) Uani 1 1 d . . . . .
H19 H 0.549038 0.197606 0.357517 0.018 Uiso 1 1 calc R U . . .
C20 C 0.5739(5) 0.2731(4) 0.4377(2) 0.0171(13) Uani 1 1 d . . . . .
C21 C 0.6188(5) 0.3660(5) 0.4184(2) 0.0228(13) Uani 1 1 d . . . . .
C22 C 0.5584(5) 0.3975(5) 0.3992(2) 0.0259(14) Uani 1 1 d . . . . .
H22 H 0.588127 0.461606 0.386556 0.031 Uiso 1 1 calc R U . . .
C23 C 0.4567(5) 0.3390(5) 0.3977(2) 0.0279(15) Uani 1 1 d . . . . .
C24 C 0.4132(5) 0.2460(5) 0.4182(2) 0.0249(14) Uani 1 1 d . . . . .
H24 H 0.343597 0.204992 0.417946 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4710(5) 0.2136(5) 0.4386(2) 0.0208(13) Uani 1 1 d . . . . .
C26 C 0.7298(5) 0.4299(5) 0.4174(3) 0.0339(17) Uani 1 1 d . . . . .
H26A H 0.754190 0.452384 0.447528 0.051 Uiso 1 1 calc R U . . .
H26B H 0.748182 0.487035 0.398305 0.051 Uiso 1 1 calc R U . . .
H26C H 0.758772 0.391697 0.405837 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3929(6) 0.3720(6) 0.3752(3) 0.0368(16) Uani 1 1 d . . . . .
H27A H 0.357096 0.327059 0.350773 0.055 Uiso 1 1 calc R U . . .
H27B H 0.434173 0.438805 0.363566 0.055 Uiso 1 1 calc R U . . .
H27C H 0.345772 0.371847 0.396599 0.055 Uiso 1 1 calc R U . . .
C28 C 0.4225(5) 0.1152(5) 0.4628(2) 0.0279(15) Uani 1 1 d . . . . .
H28A H 0.350854 0.086927 0.462516 0.042 Uiso 1 1 calc R U . . .
H28B H 0.445964 0.125297 0.493483 0.042 Uiso 1 1 calc R U . . .
H28C H 0.439514 0.070133 0.447916 0.042 Uiso 1 1 calc R U . . .
C29 C 0.8749(5) -0.0648(4) 0.5635(2) 0.0190(13) Uani 1 1 d . . . . .
C30 C 0.9776(5) -0.0184(5) 0.5608(2) 0.0229(13) Uani 1 1 d . . . . .
C31 C 1.0263(5) -0.0594(5) 0.5828(2) 0.0253(13) Uani 1 1 d . . . . .
H31 H 1.096248 -0.026008 0.582118 0.030 Uiso 1 1 calc R U . . .
C32 C 0.9761(6) -0.1472(5) 0.6057(2) 0.0306(15) Uani 1 1 d . . . . .
C33 C 0.8734(5) -0.1951(5) 0.6063(2) 0.0282(14) Uani 1 1 d . . . . .
H33 H 0.837681 -0.256657 0.621041 0.034 Uiso 1 1 calc R U . . .
C34 C 0.8222(5) -0.1553(4) 0.5858(2) 0.0244(14) Uani 1 1 d . . . . .
C35 C 1.0348(5) 0.0758(5) 0.5351(2) 0.0277(14) Uani 1 1 d . . . . .
H35A H 1.011349 0.065156 0.504383 0.042 Uiso 1 1 calc R U . . .
H35B H 1.104928 0.096114 0.535568 0.042 Uiso 1 1 calc R U . . .
H35C H 1.025315 0.127316 0.548561 0.042 Uiso 1 1 calc R U . . .
C36 C 1.0319(7) -0.1880(7) 0.6307(2) 0.0441(19) Uani 1 1 d . . . . .
H36A H 0.989706 -0.232802 0.654009 0.066 Uiso 1 1 calc R U . . .
H36B H 1.091087 -0.133611 0.644145 0.066 Uiso 1 1 calc R U . . .
H36C H 1.051031 -0.223894 0.610147 0.066 Uiso 1 1 calc R U . . .
C37 C 0.7105(6) -0.2080(5) 0.5889(3) 0.0402(18) Uani 1 1 d . . . . .
H37A H 0.682093 -0.227155 0.559168 0.060 Uiso 1 1 calc R U . . .
H37B H 0.690184 -0.163843 0.602198 0.060 Uiso 1 1 calc R U . . .
H37C H 0.687061 -0.266964 0.607388 0.060 Uiso 1 1 calc R U . . .
C38 C 0.3076(4) 0.6268(5) 0.4172(2) 0.0187(12) Uani 1 1 d . . . . .
C39 C 0.3002(4) 0.5746(5) 0.3777(2) 0.0205(13) Uani 1 1 d . . . . .
H39 H 0.339514 0.600362 0.351870 0.025 Uiso 1 1 calc R U . . .
C40 C 0.2233(4) 0.4769(5) 0.3841(2) 0.0204(13) Uani 1 1 d . . . . .
H40 H 0.201967 0.424618 0.363381 0.024 Uiso 1 1 calc R U . . .
C41 C 0.1835(5) 0.4705(4) 0.4268(2) 0.0204(13) Uani 1 1 d . . . . .
C42 C 0.1080(5) 0.3900(4) 0.4530(2) 0.0207(13) Uani 1 1 d . . . . .
C43 C 0.0801(4) 0.4033(4) 0.4950(2) 0.0212(13) Uani 1 1 d . . . . .
C44 C 0.0099(5) 0.3355(4) 0.5280(2) 0.0232(13) Uani 1 1 d . . . . .
H44 H -0.033941 0.266932 0.524034 0.028 Uiso 1 1 calc R U . . .
C45 C 0.0189(5) 0.3883(5) 0.5651(2) 0.0223(13) Uani 1 1 d . . . . .
H45 H -0.017852 0.363477 0.591724 0.027 Uiso 1 1 calc R U . . .
C46 C 0.0942(4) 0.4888(5) 0.5570(2) 0.0199(12) Uani 1 1 d . . . . .
C47 C 0.1505(4) 0.5853(4) 0.5797(2) 0.0172(12) Uani 1 1 d . . . . .
C48 C 0.1603(4) 0.6334(5) 0.6196(2) 0.0193(12) Uani 1 1 d . . . . .
H48 H 0.122400 0.605330 0.645608 0.023 Uiso 1 1 calc R U . . .
C49 C 0.2374(4) 0.7320(5) 0.6144(2) 0.0200(13) Uani 1 1 d . . . . .
C50 C 0.2730(4) 0.7413(4) 0.5698(2) 0.0180(12) Uani 1 1 d . . . . .
C51 C 0.3524(4) 0.8225(5) 0.5434(2) 0.0197(13) Uani 1 1 d . . . . .
C52 C 0.3796(4) 0.8103(4) 0.5016(2) 0.0189(12) Uani 1 1 d . . . . .
C53 C 0.4544(5) 0.8746(5) 0.4703(2) 0.0237(13) Uani 1 1 d . . . . .
H53 H 0.500828 0.942286 0.474880 0.028 Uiso 1 1 calc R U . . .
C54 C 0.4470(4) 0.8211(5) 0.4328(2) 0.0226(13) Uani 1 1 d . . . . .
H54 H 0.488027 0.844447 0.407277 0.027 Uiso 1 1 calc R U . . .
C55 C 0.3650(5) 0.7226(5) 0.4396(2) 0.0209(13) Uani 1 1 d . . . . .
C56 C 0.2675(5) 0.8059(5) 0.6489(2) 0.0269(13) Uani 1 1 d . . . . .
H56 H 0.320663 0.870004 0.642681 0.032 Uiso 1 1 calc R U . . .
C57 C 0.0696(4) 0.2888(4) 0.4343(2) 0.0203(14) Uani 1 1 d . . . . .
C58 C 0.1285(4) 0.2457(4) 0.4397(2) 0.0211(13) Uani 1 1 d . . . . .
C59 C 0.1033(5) 0.1583(5) 0.4192(2) 0.0237(13) Uani 1 1 d . . . . .
H59 H 0.145312 0.131080 0.422031 0.028 Uiso 1 1 calc R U . . .
C60 C 0.0161(5) 0.1077(4) 0.3937(2) 0.0253(13) Uani 1 1 d . . . . .
C61 C -0.0426(5) 0.1501(5) 0.3904(2) 0.0259(14) Uani 1 1 d . . . . .
H61 H -0.102755 0.115860 0.374442 0.031 Uiso 1 1 calc R U . . .
C62 C -0.0176(5) 0.2411(5) 0.4094(2) 0.0245(14) Uani 1 1 d . . . . .
C63 C 0.2182(5) 0.2928(5) 0.4703(2) 0.0290(14) Uani 1 1 d . . . . .
H63A H 0.196527 0.291004 0.500896 0.044 Uiso 1 1 calc R U . . .
H63B H 0.261896 0.361289 0.461320 0.044 Uiso 1 1 calc R U . . .
H63C H 0.253639 0.256192 0.468204 0.044 Uiso 1 1 calc R U . . .
C64 C -0.0069(5) 0.0141(5) 0.3704(2) 0.0328(14) Uani 1 1 d . . . . .
H64A H -0.003420 0.024661 0.338300 0.049 Uiso 1 1 calc R U . . .
H64B H -0.073375 -0.037948 0.378502 0.049 Uiso 1 1 calc R U . . .
H64C H 0.040960 -0.005584 0.379191 0.049 Uiso 1 1 calc R U . . .
C65 C -0.0823(5) 0.2862(5) 0.4036(3) 0.0360(17) Uani 1 1 d . . . . .
H65A H -0.136313 0.245508 0.383253 0.054 Uiso 1 1 calc R U . . .
H65B H -0.043211 0.352699 0.391356 0.054 Uiso 1 1 calc R U . . .
H65C H -0.109405 0.289588 0.432377 0.054 Uiso 1 1 calc R U . . .
C66 C 0.3967(4) 0.9233(5) 0.5630(2) 0.0205(13) Uani 1 1 d . . . . .
C67 C 0.3412(4) 0.9707(5) 0.5625(2) 0.0215(13) Uani 1 1 d . . . . .
C68 C 0.3777(5) 1.0605(5) 0.5848(2) 0.0244(14) Uani 1 1 d . . . . .
H68 H 0.339350 1.092014 0.585123 0.029 Uiso 1 1 calc R U . . .
C69 C 0.4673(5) 1.1051(5) 0.6064(2) 0.0261(14) Uani 1 1 d . . . . .
C70 C 0.5243(5) 1.0588(5) 0.6048(2) 0.0285(15) Uani 1 1 d . . . . .
H70 H 0.587510 1.089978 0.618386 0.034 Uiso 1 1 calc R U . . .
C71 C 0.4903(5) 0.9679(5) 0.5838(2) 0.0243(13) Uani 1 1 d . . . . .
C72 C 0.2445(5) 0.9262(5) 0.5388(2) 0.0262(14) Uani 1 1 d . . . . .
H72A H 0.249687 0.898100 0.510598 0.039 Uiso 1 1 calc R U . . .
H72B H 0.227112 0.977139 0.533126 0.039 Uiso 1 1 calc R U . . .
H72C H 0.193424 0.874092 0.557155 0.039 Uiso 1 1 calc R U . . .
C73 C 0.5036(6) 1.2012(5) 0.6305(3) 0.0360(16) Uani 1 1 d . . . . .
H73A H 0.559661 1.213815 0.649314 0.054 Uiso 1 1 calc R U . . .
H73B H 0.450541 1.197858 0.648876 0.054 Uiso 1 1 calc R U . . .
H73C H 0.524390 1.254683 0.608851 0.054 Uiso 1 1 calc R U . . .
C74 C 0.5517(5) 0.9188(6) 0.5848(3) 0.0344(16) Uani 1 1 d . . . . .
H74A H 0.515401 0.855349 0.600125 0.052 Uiso 1 1 calc R U . . .
H74B H 0.613444 0.961037 0.600603 0.052 Uiso 1 1 calc R U . . .
H74C H 0.566375 0.908069 0.554444 0.052 Uiso 1 1 calc R U . . .
C75 C 0.9266(5) 0.6548(5) 0.4967(2) 0.0229(13) Uani 1 1 d . . . . .
C76 C 0.9931(4) 0.6422(5) 0.5274(2) 0.0238(13) Uani 1 1 d . . . . .
H76 H 1.059962 0.661209 0.521908 0.029 Uiso 1 1 calc R U . . .
C77 C 0.9415(5) 0.5986(5) 0.5647(2) 0.0235(13) Uani 1 1 d . . . . .
H77 H 0.965421 0.580886 0.590009 0.028 Uiso 1 1 calc R U . . .
C78 C 0.8428(5) 0.5839(4) 0.5590(2) 0.0213(13) Uani 1 1 d . . . . .
C79 C 0.7476(5) 0.5470(5) 0.5829(2) 0.0221(13) Uani 1 1 d . . . . .
C80 C 0.6969(5) 0.5015(5) 0.6220(2) 0.0246(14) Uani 1 1 d . . . . .
H80 H 0.723116 0.485720 0.647006 0.030 Uiso 1 1 calc R U . . .
C81 C 0.6002(5) 0.4835(5) 0.6173(2) 0.0242(13) Uani 1 1 d . . . . .
H81 H 0.548937 0.453632 0.638559 0.029 Uiso 1 1 calc R U . . .
C82 C 0.5934(4) 0.5183(4) 0.5747(2) 0.0215(13) Uani 1 1 d . . . . .
C83 C 0.5116(5) 0.5151(5) 0.5492(2) 0.0231(13) Uani 1 1 d . . . . .
C84 C 0.5236(5) 0.5579(5) 0.5075(2) 0.0250(14) Uani 1 1 d . . . . .
C85 C 0.4562(5) 0.5591(5) 0.4751(2) 0.0262(14) Uani 1 1 d . . . . .
H85 H 0.387619 0.533508 0.479381 0.031 Uiso 1 1 calc R U . . .
C86 C 0.5076(5) 0.6030(5) 0.4374(3) 0.0289(16) Uani 1 1 d . . . . .
H86 H 0.481634 0.614276 0.411011 0.035 Uiso 1 1 calc R U . . .
C87 C 0.6088(5) 0.6293(5) 0.4452(2) 0.0246(14) Uani 1 1 d . . . . .
C88 C 0.7036(5) 0.6669(4) 0.4216(2) 0.0246(14) Uani 1 1 d . . . . .
C89 C 0.7493(5) 0.7025(4) 0.3812(2) 0.0240(14) Uani 1 1 d . . . . .
H89 H 0.720136 0.711788 0.355445 0.029 Uiso 1 1 calc R U . . .
C90 C 0.8491(5) 0.7227(4) 0.3854(2) 0.0250(14) Uani 1 1 d . . . . .
C91 C 0.8590(5) 0.6949(4) 0.4296(2) 0.0229(13) Uani 1 1 d . . . . .
C92 C 0.9397(5) 0.6948(5) 0.4544(2) 0.0219(13) Uani 1 1 d . . . . .
C93 C 0.9138(5) 0.7597(5) 0.3497(2) 0.0345(15) Uani 1 1 d . . . . .
H93 H 0.976914 0.765815 0.353097 0.041 Uiso 1 1 calc R U . . .
C94 C 0.4109(5) 0.4521(5) 0.5675(2) 0.0257(15) Uani 1 1 d . . . . .
C95 C 0.3692(5) 0.3495(5) 0.5628(2) 0.0261(14) Uani 1 1 d . . . . .
C96 C 0.2784(5) 0.2893(5) 0.5818(2) 0.0268(14) Uani 1 1 d . . . . .
H96 H 0.250581 0.219963 0.579588 0.032 Uiso 1 1 calc R U . . .
C97 C 0.2265(5) 0.3256(5) 0.6040(2) 0.0305(15) Uani 1 1 d . . . . .
C98 C 0.2667(5) 0.4272(5) 0.6065(2) 0.0304(15) Uani 1 1 d . . . . .
H98 H 0.230388 0.453130 0.620637 0.036 Uiso 1 1 calc R U . . .
C99 C 0.3593(5) 0.4916(5) 0.5888(2) 0.0286(15) Uani 1 1 d . . . . .
C100 C 0.4206(5) 0.3068(5) 0.5365(2) 0.0264(14) Uani 1 1 d . . . . .
H10A H 0.439227 0.338865 0.507378 0.040 Uiso 1 1 calc R U . . .
H10B H 0.376157 0.235926 0.532508 0.040 Uiso 1 1 calc R U . . .
H10C H 0.479798 0.317907 0.552330 0.040 Uiso 1 1 calc R U . . .
C101 C 0.1262(5) 0.2569(6) 0.6245(3) 0.0386(17) Uani 1 1 d . . . . .
H10D H 0.126233 0.275037 0.655563 0.058 Uiso 1 1 calc R U . . .
H10E H 0.112617 0.188826 0.622796 0.058 Uiso 1 1 calc R U . . .
H10F H 0.075179 0.262773 0.608257 0.058 Uiso 1 1 calc R U . . .
C102 C 0.4024(5) 0.6017(6) 0.5942(3) 0.0368(17) Uani 1 1 d . . . . .
H10G H 0.463326 0.628737 0.611588 0.055 Uiso 1 1 calc R U . . .
H10H H 0.354994 0.614634 0.609616 0.055 Uiso 1 1 calc R U . . .
H10I H 0.416945 0.633045 0.564968 0.055 Uiso 1 1 calc R U . . .
C103 C 1.0412(5) 0.7452(5) 0.4339(2) 0.0223(13) Uani 1 1 d . . . . .
C104 C 1.0948(5) 0.8480(5) 0.4368(2) 0.0241(13) Uani 1 1 d . . . . .
C105 C 1.1859(5) 0.8971(6) 0.4159(2) 0.0342(16) Uani 1 1 d . . . . .
H105 H 1.222362 0.966971 0.417138 0.041 Uiso 1 1 calc R U . . .
C106 C 1.2256(5) 0.8483(6) 0.3935(2) 0.0347(17) Uani 1 1 d . . . . .
C107 C 1.1704(5) 0.7458(6) 0.3922(3) 0.0354(17) Uani 1 1 d . . . . .
H107 H 1.196805 0.710955 0.377188 0.042 Uiso 1 1 calc R U . . .
C108 C 1.0773(5) 0.6918(6) 0.4121(2) 0.0322(16) Uani 1 1 d . . . . .
C109 C 1.0559(5) 0.9036(5) 0.4630(3) 0.0327(16) Uani 1 1 d . . . . .
H10J H 0.994119 0.892574 0.449810 0.049 Uiso 1 1 calc R U . . .
H10K H 1.104444 0.974114 0.462504 0.049 Uiso 1 1 calc R U . . .
H10L H 1.044092 0.880063 0.493718 0.049 Uiso 1 1 calc R U . . .
C110 C 1.3210(5) 0.9033(8) 0.3695(3) 0.050(2) Uani 1 1 d . . . . .
H11A H 1.312780 0.936301 0.343654 0.075 Uiso 1 1 calc R U . . .
H11B H 1.342377 0.857293 0.359791 0.075 Uiso 1 1 calc R U . . .
H11C H 1.370759 0.952591 0.389359 0.075 Uiso 1 1 calc R U . . .
C111 C 1.0193(7) 0.5820(6) 0.4090(3) 0.052(2) Uani 1 1 d . . . . .
H11D H 1.019661 0.553275 0.437764 0.077 Uiso 1 1 calc R U . . .
H11E H 1.049000 0.559563 0.386580 0.077 Uiso 1 1 calc R U . . .
H11F H 0.951349 0.561258 0.400495 0.077 Uiso 1 1 calc R U . . .


_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 1.774(5) . ?
Ni1 N2 1.784(5) . ?
Ni1 N3 1.778(5) . ?
Ni1 N4 1.788(5) . ?
Ni2 N5 1.780(6) . ?
Ni2 N6 1.787(5) . ?
Ni2 N7 1.784(5) . ?
Ni2 N8 1.774(5) . ?
Ni3 N9 1.777(5) . ?
Ni3 N10 1.786(6) . ?
Ni3 N11 1.781(5) . ?
Ni3 N12 1.791(6) . ?
O1 C19 1.208(7) . ?
O2 C56 1.217(9) . ?
O3 C93 1.213(9) . ?
N1 C1 1.389(8) . ?
N1 C4 1.332(8) . ?
N2 C5 1.381(8) . ?
N2 C8 1.346(8) . ?
N3 C10 1.391(8) . ?
N3 C13 1.312(8) . ?
N4 C14 1.344(8) . ?
N4 C17 1.346(8) . ?
N5 C38 1.364(8) . ?
N5 C41 1.358(8) . ?
N6 C43 1.373(8) . ?
N6 C46 1.321(8) . ?
N7 C47 1.377(8) . ?
N7 C50 1.336(8) . ?
N8 C52 1.382(8) . ?
N8 C55 1.349(8) . ?
N9 C75 1.373(9) . ?
N9 C78 1.321(9) . ?
N10 C88 1.377(8) . ?
N10 C91 1.342(9) . ?
N11 C84 1.384(9) . ?
N11 C87 1.337(9) . ?
N12 C79 1.359(8) . ?
N12 C82 1.344(9) . ?
C1 C2 1.439(9) . ?
C1 C18 1.392(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.445(9) . ?
C4 C5 1.471(9) . ?
C5 C6 1.389(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.439(8) . ?
C7 C8 1.431(8) . ?
C7 C19 1.441(8) . ?
C8 C9 1.480(9) . ?
C9 C10 1.382(9) . ?
C9 C20 1.500(8) . ?
C10 C11 1.473(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.353(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.450(9) . ?
C13 C14 1.494(9) . ?
C14 C15 1.404(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.424(9) . ?
C17 C18 1.465(9) . ?
C18 C29 1.485(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(9) . ?
C20 C25 1.404(9) . ?
C21 C22 1.396(9) . ?
C21 C26 1.512(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(10) . ?
C23 C24 1.406(10) . ?
C23 C27 1.499(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(9) . ?
C25 C28 1.522(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.399(9) . ?
C29 C34 1.405(9) . ?
C30 C31 1.388(9) . ?
C30 C35 1.504(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(10) . ?
C32 C33 1.396(10) . ?
C32 C36 1.517(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(9) . ?
C34 C37 1.520(10) . ?
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 1.417(9) . ?
C38 C55 1.473(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.410(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.413(9) . ?
C41 C42 1.457(9) . ?
C42 C43 1.391(9) . ?
C42 C57 1.497(8) . ?
C43 C44 1.470(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.358(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.441(9) . ?
C46 C47 1.485(9) . ?
C47 C48 1.387(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.416(9) . ?
C49 C50 1.437(9) . ?
C49 C56 1.450(9) . ?
C50 C51 1.489(9) . ?
C51 C52 1.375(9) . ?
C51 C66 1.493(9) . ?
C52 C53 1.450(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.447(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.400(9) . ?
C57 C62 1.403(9) . ?
C58 C59 1.371(9) . ?
C58 C63 1.527(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.415(9) . ?
C60 C61 1.383(9) . ?
C60 C64 1.499(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.400(9) . ?
C62 C65 1.509(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.399(9) . ?
C66 C71 1.417(9) . ?
C67 C68 1.399(10) . ?
C67 C72 1.496(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.381(10) . ?
C69 C70 1.406(10) . ?
C69 C73 1.505(9) . ?
C70 H70 0.9500 . ?
C70 C71 1.400(10) . ?
C71 C74 1.504(10) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.480(9) . ?
C75 C92 1.391(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.356(10) . ?
C77 H77 0.9500 . ?
C77 C78 1.456(9) . ?
C78 C79 1.489(9) . ?
C79 C80 1.402(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.403(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.421(10) . ?
C82 C83 1.474(9) . ?
C83 C84 1.394(10) . ?
C83 C94 1.489(10) . ?
C84 C85 1.445(9) . ?
C85 H85 0.9500 . ?
C85 C86 1.364(11) . ?
C86 H86 0.9500 . ?
C86 C87 1.445(9) . ?
C87 C88 1.479(10) . ?
C88 C89 1.383(10) . ?
C89 H89 0.9500 . ?
C89 C90 1.438(10) . ?
C90 C91 1.437(10) . ?
C90 C93 1.392(10) . ?
C91 C92 1.469(9) . ?
C92 C103 1.509(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.409(10) . ?
C94 C99 1.397(10) . ?
C95 C96 1.380(10) . ?
C95 C100 1.505(9) . ?
C96 H96 0.9500 . ?
C96 C97 1.376(10) . ?
C97 C98 1.392(10) . ?
C97 C101 1.524(10) . ?
C98 H98 0.9500 . ?
C98 C99 1.395(10) . ?
C99 C102 1.515(10) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 C104 1.398(10) . ?
C103 C108 1.388(10) . ?
C104 C105 1.389(10) . ?
C104 C109 1.513(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.380(11) . ?
C106 C107 1.393(12) . ?
C106 C110 1.489(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.404(11) . ?
C108 C111 1.495(11) . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 85.8(2) . . ?
N1 Ni1 N3 179.3(3) . . ?
N1 Ni1 N4 94.7(2) . . ?
N2 Ni1 N4 178.1(3) . . ?
N3 Ni1 N2 94.9(2) . . ?
N3 Ni1 N4 84.6(2) . . ?
N5 Ni2 N6 94.7(2) . . ?
N5 Ni2 N7 178.4(3) . . ?
N7 Ni2 N6 85.5(2) . . ?
N8 Ni2 N5 85.6(2) . . ?
N8 Ni2 N6 178.3(3) . . ?
N8 Ni2 N7 94.1(2) . . ?
N9 Ni3 N10 94.7(3) . . ?
N9 Ni3 N11 178.1(3) . . ?
N9 Ni3 N12 84.9(2) . . ?
N10 Ni3 N12 177.9(3) . . ?
N11 Ni3 N10 85.9(2) . . ?
N11 Ni3 N12 94.4(2) . . ?
C1 N1 Ni1 130.2(4) . . ?
C4 N1 Ni1 117.5(4) . . ?
C4 N1 C1 112.2(5) . . ?
C5 N2 Ni1 115.6(4) . . ?
C8 N2 Ni1 131.8(4) . . ?
C8 N2 C5 112.5(5) . . ?
C10 N3 Ni1 128.6(4) . . ?
C13 N3 Ni1 118.0(4) . . ?
C13 N3 C10 112.8(5) . . ?
C14 N4 Ni1 117.3(4) . . ?
C14 N4 C17 112.1(5) . . ?
C17 N4 Ni1 130.5(4) . . ?
C38 N5 Ni2 116.8(4) . . ?
C41 N5 Ni2 130.9(4) . . ?
C41 N5 C38 112.2(5) . . ?
C43 N6 Ni2 129.0(4) . . ?
C46 N6 Ni2 117.3(4) . . ?
C46 N6 C43 112.8(5) . . ?
C47 N7 Ni2 116.3(4) . . ?
C50 N7 Ni2 131.6(4) . . ?
C50 N7 C47 112.0(5) . . ?
C52 N8 Ni2 130.8(4) . . ?
C55 N8 Ni2 116.9(4) . . ?
C55 N8 C52 112.1(5) . . ?
C75 N9 Ni3 129.0(5) . . ?
C78 N9 Ni3 117.9(4) . . ?
C78 N9 C75 112.9(5) . . ?
C88 N10 Ni3 116.0(5) . . ?
C91 N10 Ni3 131.2(5) . . ?
C91 N10 C88 112.6(6) . . ?
C84 N11 Ni3 130.1(5) . . ?
C87 N11 Ni3 116.7(4) . . ?
C87 N11 C84 111.7(5) . . ?
C79 N12 Ni3 116.9(4) . . ?
C82 N12 Ni3 131.1(5) . . ?
C82 N12 C79 111.9(6) . . ?
N1 C1 C2 104.9(5) . . ?
N1 C1 C18 120.9(6) . . ?
C18 C1 C2 134.2(6) . . ?
C1 C2 H2 125.6 . . ?
C3 C2 C1 108.7(5) . . ?
C3 C2 H2 125.6 . . ?
C2 C3 H3 126.7 . . ?
C2 C3 C4 106.6(5) . . ?
C4 C3 H3 126.7 . . ?
N1 C4 C3 107.5(5) . . ?
N1 C4 C5 111.0(5) . . ?
C3 C4 C5 141.4(6) . . ?
N2 C5 C4 110.0(5) . . ?
N2 C5 C6 107.1(5) . . ?
C6 C5 C4 142.9(6) . . ?
C5 C6 H6 126.4 . . ?
C5 C6 C7 107.2(5) . . ?
C7 C6 H6 126.4 . . ?
C6 C7 C19 123.3(5) . . ?
C8 C7 C6 107.0(5) . . ?
C8 C7 C19 129.7(5) . . ?
N2 C8 C7 106.2(5) . . ?
N2 C8 C9 118.9(5) . . ?
C7 C8 C9 134.8(5) . . ?
C8 C9 C20 117.0(5) . . ?
C10 C9 C8 122.8(5) . . ?
C10 C9 C20 120.2(5) . . ?
N3 C10 C11 103.8(5) . . ?
C9 C10 N3 122.6(5) . . ?
C9 C10 C11 133.4(6) . . ?
C10 C11 H11 125.9 . . ?
C12 C11 C10 108.3(6) . . ?
C12 C11 H11 125.9 . . ?
C11 C12 H12 126.2 . . ?
C11 C12 C13 107.5(6) . . ?
C13 C12 H12 126.2 . . ?
N3 C13 C12 107.6(5) . . ?
N3 C13 C14 110.8(5) . . ?
C12 C13 C14 141.6(6) . . ?
N4 C14 C13 109.1(5) . . ?
N4 C14 C15 107.3(5) . . ?
C15 C14 C13 143.6(6) . . ?
C14 C15 H15 126.5 . . ?
C16 C15 C14 107.1(6) . . ?
C16 C15 H15 126.5 . . ?
C15 C16 H16 126.3 . . ?
C15 C16 C17 107.4(5) . . ?
C17 C16 H16 126.3 . . ?
N4 C17 C16 106.1(5) . . ?
N4 C17 C18 120.6(5) . . ?
C16 C17 C18 133.3(5) . . ?
C1 C18 C17 123.0(6) . . ?
C1 C18 C29 120.1(6) . . ?
C17 C18 C29 116.7(5) . . ?
O1 C19 C7 123.8(5) . . ?
O1 C19 H19 118.1 . . ?
C7 C19 H19 118.1 . . ?
C21 C20 C9 121.3(6) . . ?
C21 C20 C25 121.1(6) . . ?
C25 C20 C9 117.5(5) . . ?
C20 C21 C22 117.9(6) . . ?
C20 C21 C26 121.0(6) . . ?
C22 C21 C26 121.1(6) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.5(6) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 C24 118.3(6) . . ?
C22 C23 C27 122.0(6) . . ?
C24 C23 C27 119.7(7) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(6) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C28 120.5(5) . . ?
C24 C25 C20 119.6(6) . . ?
C24 C25 C28 119.9(6) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C18 118.6(5) . . ?
C30 C29 C34 119.7(6) . . ?
C34 C29 C18 121.6(6) . . ?
C29 C30 C35 120.5(6) . . ?
C31 C30 C29 119.2(6) . . ?
C31 C30 C35 120.3(6) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.0(6) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C33 118.1(6) . . ?
C31 C32 C36 120.5(7) . . ?
C33 C32 C36 121.4(7) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.7(6) . . ?
C34 C33 H33 119.1 . . ?
C29 C34 C37 120.9(6) . . ?
C33 C34 C29 119.2(6) . . ?
C33 C34 C37 119.9(6) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 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 . . ?
N5 C38 C39 106.6(5) . . ?
N5 C38 C55 109.6(5) . . ?
C39 C38 C55 143.8(6) . . ?
C38 C39 H39 126.6 . . ?
C40 C39 C38 106.9(5) . . ?
C40 C39 H39 126.6 . . ?
C39 C40 H40 126.0 . . ?
C39 C40 C41 108.1(5) . . ?
C41 C40 H40 126.0 . . ?
N5 C41 C40 106.2(5) . . ?
N5 C41 C42 119.7(6) . . ?
C40 C41 C42 134.0(6) . . ?
C41 C42 C57 115.8(6) . . ?
C43 C42 C41 123.0(5) . . ?
C43 C42 C57 120.9(6) . . ?
N6 C43 C42 122.3(5) . . ?
N6 C43 C44 104.3(6) . . ?
C42 C43 C44 133.3(6) . . ?
C43 C44 H44 126.1 . . ?
C45 C44 C43 107.8(5) . . ?
C45 C44 H44 126.1 . . ?
C44 C45 H45 126.2 . . ?
C44 C45 C46 107.7(6) . . ?
C46 C45 H45 126.2 . . ?
N6 C46 C45 107.2(6) . . ?
N6 C46 C47 111.4(5) . . ?
C45 C46 C47 141.2(6) . . ?
N7 C47 C46 109.3(5) . . ?
N7 C47 C48 107.3(5) . . ?
C48 C47 C46 143.4(6) . . ?
C47 C48 H48 126.3 . . ?
C47 C48 C49 107.4(5) . . ?
C49 C48 H48 126.3 . . ?
C48 C49 C50 106.9(5) . . ?
C48 C49 C56 123.5(6) . . ?
C50 C49 C56 129.6(6) . . ?
N7 C50 C49 106.4(5) . . ?
N7 C50 C51 118.9(6) . . ?
C49 C50 C51 134.7(6) . . ?
C50 C51 C66 116.2(5) . . ?
C52 C51 C50 123.7(6) . . ?
C52 C51 C66 119.8(6) . . ?
N8 C52 C53 105.1(5) . . ?
C51 C52 N8 120.5(5) . . ?
C51 C52 C53 134.5(6) . . ?
C52 C53 H53 125.7 . . ?
C54 C53 C52 108.6(6) . . ?
C54 C53 H53 125.7 . . ?
C53 C54 H54 126.5 . . ?
C53 C54 C55 106.9(6) . . ?
C55 C54 H54 126.5 . . ?
N8 C55 C38 111.0(5) . . ?
N8 C55 C54 107.1(5) . . ?
C54 C55 C38 141.9(6) . . ?
O2 C56 C49 124.4(6) . . ?
O2 C56 H56 117.8 . . ?
C49 C56 H56 117.8 . . ?
C58 C57 C42 117.0(6) . . ?
C58 C57 C62 120.5(6) . . ?
C62 C57 C42 122.3(6) . . ?
C57 C58 C63 120.5(6) . . ?
C59 C58 C57 120.0(6) . . ?
C59 C58 C63 119.4(6) . . ?
C58 C59 H59 119.3 . . ?
C58 C59 C60 121.4(6) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 C64 119.7(6) . . ?
C61 C60 C59 117.3(6) . . ?
C61 C60 C64 122.9(6) . . ?
C60 C61 H61 118.5 . . ?
C60 C61 C62 123.0(6) . . ?
C62 C61 H61 118.5 . . ?
C57 C62 C65 121.1(6) . . ?
C61 C62 C57 117.7(6) . . ?
C61 C62 C65 121.2(6) . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C64 H64A 109.5 . . ?
C60 C64 H64B 109.5 . . ?
C60 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C51 118.3(6) . . ?
C67 C66 C71 120.5(6) . . ?
C71 C66 C51 121.0(6) . . ?
C66 C67 C68 118.7(6) . . ?
C66 C67 C72 120.7(6) . . ?
C68 C67 C72 120.6(6) . . ?
C67 C68 H68 118.7 . . ?
C69 C68 C67 122.5(6) . . ?
C69 C68 H68 118.7 . . ?
C68 C69 C70 118.1(6) . . ?
C68 C69 C73 121.0(7) . . ?
C70 C69 C73 120.9(6) . . ?
C69 C70 H70 119.2 . . ?
C71 C70 C69 121.6(6) . . ?
C71 C70 H70 119.2 . . ?
C66 C71 C74 121.8(6) . . ?
C70 C71 C66 118.5(6) . . ?
C70 C71 C74 119.7(6) . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N9 C75 C76 104.5(6) . . ?
N9 C75 C92 122.7(6) . . ?
C92 C75 C76 132.8(6) . . ?
C75 C76 H76 126.1 . . ?
C77 C76 C75 107.8(6) . . ?
C77 C76 H76 126.1 . . ?
C76 C77 H77 126.3 . . ?
C76 C77 C78 107.5(6) . . ?
C78 C77 H77 126.3 . . ?
N9 C78 C77 107.3(5) . . ?
N9 C78 C79 111.0(5) . . ?
C77 C78 C79 141.7(6) . . ?
N12 C79 C78 109.1(6) . . ?
N12 C79 C80 107.0(6) . . ?
C80 C79 C78 143.8(6) . . ?
C79 C80 H80 126.4 . . ?
C79 C80 C81 107.3(6) . . ?
C81 C80 H80 126.4 . . ?
C80 C81 H81 126.4 . . ?
C80 C81 C82 107.2(6) . . ?
C82 C81 H81 126.4 . . ?
N12 C82 C81 106.5(5) . . ?
N12 C82 C83 119.8(6) . . ?
C81 C82 C83 133.6(6) . . ?
C82 C83 C94 116.3(6) . . ?
C84 C83 C82 123.3(6) . . ?
C84 C83 C94 119.9(6) . . ?
N11 C84 C83 120.8(6) . . ?
N11 C84 C85 105.1(6) . . ?
C83 C84 C85 133.8(6) . . ?
C84 C85 H85 125.7 . . ?
C86 C85 C84 108.6(6) . . ?
C86 C85 H85 125.7 . . ?
C85 C86 H86 126.4 . . ?
C85 C86 C87 107.2(6) . . ?
C87 C86 H86 126.4 . . ?
N11 C87 C86 107.3(6) . . ?
N11 C87 C88 111.4(5) . . ?
C86 C87 C88 141.0(7) . . ?
N10 C88 C87 109.6(6) . . ?
N10 C88 C89 107.2(6) . . ?
C89 C88 C87 143.1(6) . . ?
C88 C89 H89 126.3 . . ?
C88 C89 C90 107.4(6) . . ?
C90 C89 H89 126.3 . . ?
C91 C90 C89 106.5(6) . . ?
C93 C90 C89 120.7(6) . . ?
C93 C90 C91 132.8(6) . . ?
N10 C91 C90 106.2(6) . . ?
N10 C91 C92 119.8(6) . . ?
C90 C91 C92 134.0(6) . . ?
C75 C92 C91 122.2(6) . . ?
C75 C92 C103 119.4(6) . . ?
C91 C92 C103 118.3(6) . . ?
O3 C93 C90 124.9(7) . . ?
O3 C93 H93 117.6 . . ?
C90 C93 H93 117.6 . . ?
C95 C94 C83 116.9(6) . . ?
C99 C94 C83 122.3(6) . . ?
C99 C94 C95 120.8(6) . . ?
C94 C95 C100 121.0(6) . . ?
C96 C95 C94 118.0(6) . . ?
C96 C95 C100 121.0(6) . . ?
C95 C96 H96 118.6 . . ?
C97 C96 C95 122.7(7) . . ?
C97 C96 H96 118.6 . . ?
C96 C97 C98 118.5(6) . . ?
C96 C97 C101 121.3(7) . . ?
C98 C97 C101 120.1(7) . . ?
C97 C98 H98 119.4 . . ?
C97 C98 C99 121.3(6) . . ?
C99 C98 H98 119.4 . . ?
C94 C99 C102 121.8(6) . . ?
C98 C99 C94 118.6(6) . . ?
C98 C99 C102 119.6(6) . . ?
C95 C100 H10A 109.5 . . ?
C95 C100 H10B 109.5 . . ?
C95 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C97 C101 H10D 109.5 . . ?
C97 C101 H10E 109.5 . . ?
C97 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C99 C102 H10G 109.5 . . ?
C99 C102 H10H 109.5 . . ?
C99 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C104 C103 C92 116.5(6) . . ?
C108 C103 C92 121.3(6) . . ?
C108 C103 C104 122.2(6) . . ?
C103 C104 C109 120.9(6) . . ?
C105 C104 C103 118.0(6) . . ?
C105 C104 C109 121.1(6) . . ?
C104 C105 H105 118.7 . . ?
C106 C105 C104 122.6(7) . . ?
C106 C105 H105 118.7 . . ?
C105 C106 C107 117.4(7) . . ?
C105 C106 C110 121.2(8) . . ?
C107 C106 C110 121.3(7) . . ?
C106 C107 H107 118.6 . . ?
C106 C107 C108 122.8(7) . . ?
C108 C107 H107 118.6 . . ?
C103 C108 C107 117.0(7) . . ?
C103 C108 C111 121.9(7) . . ?
C107 C108 C111 121.1(7) . . ?
C104 C109 H10J 109.5 . . ?
C104 C109 H10K 109.5 . . ?
C104 C109 H10L 109.5 . . ?
H10J C109 H10K 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C106 C110 H11A 109.5 . . ?
C106 C110 H11B 109.5 . . ?
C106 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C108 C111 H11D 109.5 . . ?
C108 C111 H11E 109.5 . . ?
C108 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 C2 -177.2(5) . . . . ?
Ni1 N1 C1 C18 2.5(9) . . . . ?
Ni1 N1 C4 C3 178.0(4) . . . . ?
Ni1 N1 C4 C5 -1.4(7) . . . . ?
Ni1 N2 C5 C4 2.9(6) . . . . ?
Ni1 N2 C5 C6 -178.9(4) . . . . ?
Ni1 N2 C8 C7 178.9(4) . . . . ?
Ni1 N2 C8 C9 -4.2(9) . . . . ?
Ni1 N3 C10 C9 -3.0(9) . . . . ?
Ni1 N3 C10 C11 173.3(4) . . . . ?
Ni1 N3 C13 C12 -175.2(4) . . . . ?
Ni1 N3 C13 C14 2.2(7) . . . . ?
Ni1 N4 C14 C13 -2.8(7) . . . . ?
Ni1 N4 C14 C15 177.4(4) . . . . ?
Ni1 N4 C17 C16 -175.9(5) . . . . ?
Ni1 N4 C17 C18 2.3(9) . . . . ?
Ni2 N5 C38 C39 -179.3(4) . . . . ?
Ni2 N5 C38 C55 2.6(7) . . . . ?
Ni2 N5 C41 C40 179.9(5) . . . . ?
Ni2 N5 C41 C42 -3.5(9) . . . . ?
Ni2 N6 C43 C42 -4.4(9) . . . . ?
Ni2 N6 C43 C44 172.3(5) . . . . ?
Ni2 N6 C46 C45 -174.1(4) . . . . ?
Ni2 N6 C46 C47 3.6(7) . . . . ?
Ni2 N7 C47 C46 -2.7(7) . . . . ?
Ni2 N7 C47 C48 176.9(4) . . . . ?
Ni2 N7 C50 C49 -176.2(5) . . . . ?
Ni2 N7 C50 C51 2.5(9) . . . . ?
Ni2 N8 C52 C51 3.0(9) . . . . ?
Ni2 N8 C52 C53 -176.8(5) . . . . ?
Ni2 N8 C55 C38 -1.1(7) . . . . ?
Ni2 N8 C55 C54 178.6(4) . . . . ?
Ni3 N9 C75 C76 176.7(5) . . . . ?
Ni3 N9 C75 C92 -3.1(10) . . . . ?
Ni3 N9 C78 C77 -177.7(4) . . . . ?
Ni3 N9 C78 C79 1.3(7) . . . . ?
Ni3 N10 C88 C87 2.8(7) . . . . ?
Ni3 N10 C88 C89 -176.0(4) . . . . ?
Ni3 N10 C91 C90 176.1(5) . . . . ?
Ni3 N10 C91 C92 -4.1(9) . . . . ?
Ni3 N11 C84 C83 6.4(10) . . . . ?
Ni3 N11 C84 C85 -168.6(5) . . . . ?
Ni3 N11 C87 C86 171.3(4) . . . . ?
Ni3 N11 C87 C88 -4.7(7) . . . . ?
Ni3 N12 C79 C78 -1.9(7) . . . . ?
Ni3 N12 C79 C80 -179.5(4) . . . . ?
Ni3 N12 C82 C81 179.2(5) . . . . ?
Ni3 N12 C82 C83 1.8(9) . . . . ?
N1 Ni1 N2 C5 -3.0(5) . . . . ?
N1 Ni1 N2 C8 178.7(6) . . . . ?
N1 Ni1 N4 C14 -176.5(5) . . . . ?
N1 Ni1 N4 C17 -0.2(6) . . . . ?
N1 C1 C2 C3 -0.4(7) . . . . ?
N1 C1 C18 C17 0.0(9) . . . . ?
N1 C1 C18 C29 -175.2(5) . . . . ?
N1 C4 C5 N2 -0.9(7) . . . . ?
N1 C4 C5 C6 -178.1(8) . . . . ?
N2 Ni1 N1 C1 179.5(6) . . . . ?
N2 Ni1 N1 C4 2.5(5) . . . . ?
N2 Ni1 N3 C10 4.8(6) . . . . ?
N2 Ni1 N3 C13 175.1(5) . . . . ?
N2 C5 C6 C7 -0.1(6) . . . . ?
N2 C8 C9 C10 7.1(9) . . . . ?
N2 C8 C9 C20 -169.6(5) . . . . ?
N3 Ni1 N2 C5 177.2(4) . . . . ?
N3 Ni1 N2 C8 -1.0(6) . . . . ?
N3 Ni1 N4 C14 3.3(5) . . . . ?
N3 Ni1 N4 C17 179.6(6) . . . . ?
N3 C10 C11 C12 -0.6(7) . . . . ?
N3 C13 C14 N4 0.4(7) . . . . ?
N3 C13 C14 C15 -180.0(8) . . . . ?
N4 Ni1 N1 C1 -2.3(6) . . . . ?
N4 Ni1 N1 C4 -179.3(5) . . . . ?
N4 Ni1 N3 C10 -173.4(6) . . . . ?
N4 Ni1 N3 C13 -3.1(5) . . . . ?
N4 C14 C15 C16 -1.3(7) . . . . ?
N4 C17 C18 C1 -2.3(9) . . . . ?
N4 C17 C18 C29 173.0(5) . . . . ?
N5 Ni2 N6 C43 5.5(6) . . . . ?
N5 Ni2 N6 C46 174.2(5) . . . . ?
N5 Ni2 N8 C52 177.0(6) . . . . ?
N5 Ni2 N8 C55 2.1(5) . . . . ?
N5 C38 C39 C40 -1.2(7) . . . . ?
N5 C38 C55 N8 -0.9(7) . . . . ?
N5 C38 C55 C54 179.6(8) . . . . ?
N5 C41 C42 C43 5.9(10) . . . . ?
N5 C41 C42 C57 -167.2(6) . . . . ?
N6 Ni2 N5 C38 179.0(5) . . . . ?
N6 Ni2 N5 C41 -1.5(6) . . . . ?
N6 Ni2 N7 C47 3.8(5) . . . . ?
N6 Ni2 N7 C50 -180.0(6) . . . . ?
N6 C43 C44 C45 -1.5(7) . . . . ?
N6 C46 C47 N7 -0.6(7) . . . . ?
N6 C46 C47 C48 -179.9(8) . . . . ?
N7 Ni2 N6 C43 -172.9(6) . . . . ?
N7 Ni2 N6 C46 -4.2(5) . . . . ?
N7 Ni2 N8 C52 -4.5(6) . . . . ?
N7 Ni2 N8 C55 -179.5(5) . . . . ?
N7 C47 C48 C49 -0.2(7) . . . . ?
N7 C50 C51 C52 -5.3(9) . . . . ?
N7 C50 C51 C66 169.0(5) . . . . ?
N8 Ni2 N5 C38 -2.6(5) . . . . ?
N8 Ni2 N5 C41 176.9(6) . . . . ?
N8 Ni2 N7 C47 -174.6(5) . . . . ?
N8 Ni2 N7 C50 1.6(6) . . . . ?
N8 C52 C53 C54 -0.2(7) . . . . ?
N9 Ni3 N10 C88 173.8(5) . . . . ?
N9 Ni3 N10 C91 -0.7(6) . . . . ?
N9 Ni3 N12 C79 2.2(5) . . . . ?
N9 Ni3 N12 C82 -174.6(6) . . . . ?
N9 C75 C76 C77 0.0(7) . . . . ?
N9 C75 C92 C91 -2.9(10) . . . . ?
N9 C75 C92 C103 173.4(6) . . . . ?
N9 C78 C79 N12 0.4(7) . . . . ?
N9 C78 C79 C80 176.5(9) . . . . ?
N10 Ni3 N9 C75 4.4(6) . . . . ?
N10 Ni3 N9 C78 -179.9(5) . . . . ?
N10 Ni3 N11 C84 170.0(6) . . . . ?
N10 Ni3 N11 C87 5.2(5) . . . . ?
N10 C88 C89 C90 -0.7(7) . . . . ?
N10 C91 C92 C75 6.4(9) . . . . ?
N10 C91 C92 C103 -170.0(6) . . . . ?
N11 Ni3 N10 C88 -4.4(5) . . . . ?
N11 Ni3 N10 C91 -178.9(6) . . . . ?
N11 Ni3 N12 C79 -179.6(5) . . . . ?
N11 Ni3 N12 C82 3.7(6) . . . . ?
N11 C84 C85 C86 1.3(7) . . . . ?
N11 C87 C88 N10 1.2(7) . . . . ?
N11 C87 C88 C89 179.3(8) . . . . ?
N12 Ni3 N9 C75 -177.6(6) . . . . ?
N12 Ni3 N9 C78 -1.9(5) . . . . ?
N12 Ni3 N11 C84 -7.9(6) . . . . ?
N12 Ni3 N11 C87 -172.7(5) . . . . ?
N12 C79 C80 C81 1.1(7) . . . . ?
N12 C82 C83 C84 -5.4(10) . . . . ?
N12 C82 C83 C94 166.9(6) . . . . ?
C1 N1 C4 C3 0.5(7) . . . . ?
C1 N1 C4 C5 -179.0(5) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C1 C18 C29 C30 94.0(7) . . . . ?
C1 C18 C29 C34 -87.1(8) . . . . ?
C2 C1 C18 C17 179.7(6) . . . . ?
C2 C1 C18 C29 4.5(11) . . . . ?
C2 C3 C4 N1 -0.7(7) . . . . ?
C2 C3 C4 C5 178.5(8) . . . . ?
C3 C4 C5 N2 179.9(8) . . . . ?
C3 C4 C5 C6 2.7(16) . . . . ?
C4 N1 C1 C2 -0.1(7) . . . . ?
C4 N1 C1 C18 179.7(6) . . . . ?
C4 C5 C6 C7 177.1(8) . . . . ?
C5 N2 C8 C7 0.6(7) . . . . ?
C5 N2 C8 C9 177.5(5) . . . . ?
C5 C6 C7 C8 0.5(6) . . . . ?
C5 C6 C7 C19 -179.6(5) . . . . ?
C6 C7 C8 N2 -0.7(6) . . . . ?
C6 C7 C8 C9 -176.8(6) . . . . ?
C6 C7 C19 O1 2.3(9) . . . . ?
C7 C8 C9 C10 -177.1(6) . . . . ?
C7 C8 C9 C20 6.2(10) . . . . ?
C8 N2 C5 C4 -178.5(5) . . . . ?
C8 N2 C5 C6 -0.3(7) . . . . ?
C8 C7 C19 O1 -177.7(6) . . . . ?
C8 C9 C10 N3 -3.7(9) . . . . ?
C8 C9 C10 C11 -178.7(6) . . . . ?
C8 C9 C20 C21 -101.9(7) . . . . ?
C8 C9 C20 C25 74.3(8) . . . . ?
C9 C10 C11 C12 175.1(7) . . . . ?
C9 C20 C21 C22 174.7(6) . . . . ?
C9 C20 C21 C26 -3.9(10) . . . . ?
C9 C20 C25 C24 -173.2(6) . . . . ?
C9 C20 C25 C28 8.4(9) . . . . ?
C10 N3 C13 C12 -3.4(7) . . . . ?
C10 N3 C13 C14 174.0(5) . . . . ?
C10 C9 C20 C21 81.4(8) . . . . ?
C10 C9 C20 C25 -102.5(7) . . . . ?
C10 C11 C12 C13 -1.3(7) . . . . ?
C11 C12 C13 N3 2.9(7) . . . . ?
C11 C12 C13 C14 -173.3(8) . . . . ?
C12 C13 C14 N4 176.5(7) . . . . ?
C12 C13 C14 C15 -3.9(15) . . . . ?
C13 N3 C10 C9 -173.8(6) . . . . ?
C13 N3 C10 C11 2.5(7) . . . . ?
C13 C14 C15 C16 179.1(8) . . . . ?
C14 N4 C17 C16 0.5(7) . . . . ?
C14 N4 C17 C18 178.7(5) . . . . ?
C14 C15 C16 C17 1.5(7) . . . . ?
C15 C16 C17 N4 -1.2(7) . . . . ?
C15 C16 C17 C18 -179.1(6) . . . . ?
C16 C17 C18 C1 175.3(7) . . . . ?
C16 C17 C18 C29 -9.3(10) . . . . ?
C17 N4 C14 C13 -179.7(5) . . . . ?
C17 N4 C14 C15 0.5(7) . . . . ?
C17 C18 C29 C30 -81.6(7) . . . . ?
C17 C18 C29 C34 97.4(7) . . . . ?
C18 C1 C2 C3 179.9(7) . . . . ?
C18 C29 C30 C31 174.8(6) . . . . ?
C18 C29 C30 C35 -4.2(9) . . . . ?
C18 C29 C34 C33 -176.6(6) . . . . ?
C18 C29 C34 C37 1.6(10) . . . . ?
C19 C7 C8 N2 179.4(5) . . . . ?
C19 C7 C8 C9 3.2(11) . . . . ?
C20 C9 C10 N3 172.9(6) . . . . ?
C20 C9 C10 C11 -2.2(11) . . . . ?
C20 C21 C22 C23 -1.6(10) . . . . ?
C21 C20 C25 C24 3.0(10) . . . . ?
C21 C20 C25 C28 -175.4(6) . . . . ?
C21 C22 C23 C24 2.7(10) . . . . ?
C21 C22 C23 C27 -177.3(6) . . . . ?
C22 C23 C24 C25 -0.9(10) . . . . ?
C23 C24 C25 C20 -1.9(10) . . . . ?
C23 C24 C25 C28 176.6(6) . . . . ?
C25 C20 C21 C22 -1.3(10) . . . . ?
C25 C20 C21 C26 -179.9(6) . . . . ?
C26 C21 C22 C23 177.0(6) . . . . ?
C27 C23 C24 C25 179.1(6) . . . . ?
C29 C30 C31 C32 2.9(10) . . . . ?
C30 C29 C34 C33 2.4(9) . . . . ?
C30 C29 C34 C37 -179.4(6) . . . . ?
C30 C31 C32 C33 0.1(10) . . . . ?
C30 C31 C32 C36 -177.8(6) . . . . ?
C31 C32 C33 C34 -2.0(10) . . . . ?
C32 C33 C34 C29 0.8(10) . . . . ?
C32 C33 C34 C37 -177.5(6) . . . . ?
C34 C29 C30 C31 -4.2(9) . . . . ?
C34 C29 C30 C35 176.8(6) . . . . ?
C35 C30 C31 C32 -178.1(6) . . . . ?
C36 C32 C33 C34 175.9(6) . . . . ?
C38 N5 C41 C40 -0.5(7) . . . . ?
C38 N5 C41 C42 176.1(6) . . . . ?
C38 C39 C40 C41 0.9(7) . . . . ?
C39 C38 C55 N8 -177.9(8) . . . . ?
C39 C38 C55 C54 2.6(16) . . . . ?
C39 C40 C41 N5 -0.2(7) . . . . ?
C39 C40 C41 C42 -176.1(7) . . . . ?
C40 C41 C42 C43 -178.7(6) . . . . ?
C40 C41 C42 C57 8.2(11) . . . . ?
C41 N5 C38 C39 1.1(7) . . . . ?
C41 N5 C38 C55 -177.1(5) . . . . ?
C41 C42 C43 N6 -2.1(10) . . . . ?
C41 C42 C43 C44 -177.8(6) . . . . ?
C41 C42 C57 C58 78.3(8) . . . . ?
C41 C42 C57 C62 -96.9(8) . . . . ?
C42 C43 C44 C45 174.7(7) . . . . ?
C42 C57 C58 C59 -172.6(6) . . . . ?
C42 C57 C58 C63 10.4(9) . . . . ?
C42 C57 C62 C61 174.8(6) . . . . ?
C42 C57 C62 C65 -5.4(10) . . . . ?
C43 N6 C46 C45 -3.7(7) . . . . ?
C43 N6 C46 C47 174.1(5) . . . . ?
C43 C42 C57 C58 -95.0(8) . . . . ?
C43 C42 C57 C62 89.8(8) . . . . ?
C43 C44 C45 C46 -0.5(7) . . . . ?
C44 C45 C46 N6 2.5(7) . . . . ?
C44 C45 C46 C47 -174.2(8) . . . . ?
C45 C46 C47 N7 176.0(8) . . . . ?
C45 C46 C47 C48 -3.4(15) . . . . ?
C46 N6 C43 C42 -173.5(6) . . . . ?
C46 N6 C43 C44 3.3(7) . . . . ?
C46 C47 C48 C49 179.2(8) . . . . ?
C47 N7 C50 C49 0.2(7) . . . . ?
C47 N7 C50 C51 178.8(5) . . . . ?
C47 C48 C49 C50 0.3(7) . . . . ?
C47 C48 C49 C56 178.4(6) . . . . ?
C48 C49 C50 N7 -0.3(6) . . . . ?
C48 C49 C50 C51 -178.6(6) . . . . ?
C48 C49 C56 O2 -1.0(10) . . . . ?
C49 C50 C51 C52 172.9(6) . . . . ?
C49 C50 C51 C66 -12.9(10) . . . . ?
C50 N7 C47 C46 -179.6(5) . . . . ?
C50 N7 C47 C48 0.0(7) . . . . ?
C50 C49 C56 O2 176.6(6) . . . . ?
C50 C51 C52 N8 2.7(9) . . . . ?
C50 C51 C52 C53 -177.7(6) . . . . ?
C50 C51 C66 C67 -73.3(8) . . . . ?
C50 C51 C66 C71 103.1(7) . . . . ?
C51 C52 C53 C54 -179.8(7) . . . . ?
C51 C66 C67 C68 173.4(6) . . . . ?
C51 C66 C67 C72 -6.4(9) . . . . ?
C51 C66 C71 C70 -174.6(6) . . . . ?
C51 C66 C71 C74 3.6(10) . . . . ?
C52 N8 C55 C38 -177.0(5) . . . . ?
C52 N8 C55 C54 2.7(7) . . . . ?
C52 C51 C66 C67 101.1(7) . . . . ?
C52 C51 C66 C71 -82.4(8) . . . . ?
C52 C53 C54 C55 1.7(7) . . . . ?
C53 C54 C55 N8 -2.7(7) . . . . ?
C53 C54 C55 C38 176.8(8) . . . . ?
C55 N8 C52 C51 178.1(6) . . . . ?
C55 N8 C52 C53 -1.6(7) . . . . ?
C55 C38 C39 C40 175.9(8) . . . . ?
C56 C49 C50 N7 -178.2(6) . . . . ?
C56 C49 C50 C51 3.5(11) . . . . ?
C57 C42 C43 N6 170.7(6) . . . . ?
C57 C42 C43 C44 -5.0(11) . . . . ?
C57 C58 C59 C60 -2.7(10) . . . . ?
C58 C57 C62 C61 -0.2(9) . . . . ?
C58 C57 C62 C65 179.5(6) . . . . ?
C58 C59 C60 C61 0.1(9) . . . . ?
C58 C59 C60 C64 177.8(6) . . . . ?
C59 C60 C61 C62 2.4(10) . . . . ?
C60 C61 C62 C57 -2.4(10) . . . . ?
C60 C61 C62 C65 177.9(7) . . . . ?
C62 C57 C58 C59 2.7(9) . . . . ?
C62 C57 C58 C63 -174.3(6) . . . . ?
C63 C58 C59 C60 174.3(6) . . . . ?
C64 C60 C61 C62 -175.1(6) . . . . ?
C66 C51 C52 N8 -171.3(6) . . . . ?
C66 C51 C52 C53 8.3(11) . . . . ?
C66 C67 C68 C69 1.4(9) . . . . ?
C67 C66 C71 C70 1.8(10) . . . . ?
C67 C66 C71 C74 -180.0(6) . . . . ?
C67 C68 C69 C70 1.5(10) . . . . ?
C67 C68 C69 C73 -179.3(6) . . . . ?
C68 C69 C70 C71 -2.8(10) . . . . ?
C69 C70 C71 C66 1.2(10) . . . . ?
C69 C70 C71 C74 -177.0(6) . . . . ?
C71 C66 C67 C68 -3.1(9) . . . . ?
C71 C66 C67 C72 177.1(6) . . . . ?
C72 C67 C68 C69 -178.7(6) . . . . ?
C73 C69 C70 C71 178.0(7) . . . . ?
C75 N9 C78 C77 -1.3(7) . . . . ?
C75 N9 C78 C79 177.7(5) . . . . ?
C75 C76 C77 C78 -0.8(7) . . . . ?
C75 C92 C103 C104 -98.2(7) . . . . ?
C75 C92 C103 C108 83.9(8) . . . . ?
C76 C75 C92 C91 177.3(6) . . . . ?
C76 C75 C92 C103 -6.3(11) . . . . ?
C76 C77 C78 N9 1.3(7) . . . . ?
C76 C77 C78 C79 -177.2(8) . . . . ?
C77 C78 C79 N12 178.8(8) . . . . ?
C77 C78 C79 C80 -5.1(16) . . . . ?
C78 N9 C75 C76 0.8(7) . . . . ?
C78 N9 C75 C92 -179.0(6) . . . . ?
C78 C79 C80 C81 -175.1(8) . . . . ?
C79 N12 C82 C81 2.4(7) . . . . ?
C79 N12 C82 C83 -175.1(6) . . . . ?
C79 C80 C81 C82 0.3(7) . . . . ?
C80 C81 C82 N12 -1.6(7) . . . . ?
C80 C81 C82 C83 175.3(7) . . . . ?
C81 C82 C83 C84 178.0(7) . . . . ?
C81 C82 C83 C94 -9.7(11) . . . . ?
C82 N12 C79 C78 175.4(5) . . . . ?
C82 N12 C79 C80 -2.2(8) . . . . ?
C82 C83 C84 N11 1.5(10) . . . . ?
C82 C83 C84 C85 174.8(7) . . . . ?
C82 C83 C94 C95 -74.8(8) . . . . ?
C82 C83 C94 C99 104.9(8) . . . . ?
C83 C84 C85 C86 -172.7(7) . . . . ?
C83 C94 C95 C96 176.2(6) . . . . ?
C83 C94 C95 C100 -5.7(10) . . . . ?
C83 C94 C99 C98 -177.7(6) . . . . ?
C83 C94 C99 C102 0.5(11) . . . . ?
C84 N11 C87 C86 3.7(7) . . . . ?
C84 N11 C87 C88 -172.3(5) . . . . ?
C84 C83 C94 C95 97.8(8) . . . . ?
C84 C83 C94 C99 -82.5(9) . . . . ?
C84 C85 C86 C87 0.8(8) . . . . ?
C85 C86 C87 N11 -2.7(7) . . . . ?
C85 C86 C87 C88 171.3(8) . . . . ?
C86 C87 C88 N10 -172.7(8) . . . . ?
C86 C87 C88 C89 5.4(16) . . . . ?
C87 N11 C84 C83 171.8(6) . . . . ?
C87 N11 C84 C85 -3.2(7) . . . . ?
C87 C88 C89 C90 -178.8(8) . . . . ?
C88 N10 C91 C90 1.5(7) . . . . ?
C88 N10 C91 C92 -178.8(5) . . . . ?
C88 C89 C90 C91 1.5(7) . . . . ?
C88 C89 C90 C93 180.0(6) . . . . ?
C89 C90 C91 N10 -1.8(7) . . . . ?
C89 C90 C91 C92 178.5(7) . . . . ?
C89 C90 C93 O3 6.0(10) . . . . ?
C90 C91 C92 C75 -174.0(6) . . . . ?
C90 C91 C92 C103 9.6(11) . . . . ?
C91 N10 C88 C87 178.3(5) . . . . ?
C91 N10 C88 C89 -0.5(7) . . . . ?
C91 C90 C93 O3 -176.0(7) . . . . ?
C91 C92 C103 C104 78.3(8) . . . . ?
C91 C92 C103 C108 -99.6(8) . . . . ?
C92 C75 C76 C77 179.8(7) . . . . ?
C92 C103 C104 C105 -176.1(6) . . . . ?
C92 C103 C104 C109 5.8(9) . . . . ?
C92 C103 C108 C107 176.7(6) . . . . ?
C92 C103 C108 C111 -1.9(11) . . . . ?
C93 C90 C91 N10 180.0(7) . . . . ?
C93 C90 C91 C92 0.3(12) . . . . ?
C94 C83 C84 N11 -170.6(6) . . . . ?
C94 C83 C84 C85 2.8(12) . . . . ?
C94 C95 C96 C97 1.9(10) . . . . ?
C95 C94 C99 C98 2.0(11) . . . . ?
C95 C94 C99 C102 -179.8(7) . . . . ?
C95 C96 C97 C98 1.1(10) . . . . ?
C95 C96 C97 C101 179.8(7) . . . . ?
C96 C97 C98 C99 -2.6(10) . . . . ?
C97 C98 C99 C94 1.1(11) . . . . ?
C97 C98 C99 C102 -177.1(7) . . . . ?
C99 C94 C95 C96 -3.5(10) . . . . ?
C99 C94 C95 C100 174.6(6) . . . . ?
C100 C95 C96 C97 -176.2(6) . . . . ?
C101 C97 C98 C99 178.7(7) . . . . ?
C103 C104 C105 C106 -1.3(10) . . . . ?
C104 C103 C108 C107 -1.0(10) . . . . ?
C104 C103 C108 C111 -179.6(7) . . . . ?
C104 C105 C106 C107 0.1(10) . . . . ?
C104 C105 C106 C110 176.8(7) . . . . ?
C105 C106 C107 C108 0.7(11) . . . . ?
C106 C107 C108 C103 -0.2(11) . . . . ?
C106 C107 C108 C111 178.4(8) . . . . ?
C108 C103 C104 C105 1.7(10) . . . . ?
C108 C103 C104 C109 -176.4(6) . . . . ?
C109 C104 C105 C106 176.9(7) . . . . ?
C110 C106 C107 C108 -176.0(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.215 0.440 0.175 13.6 0.2 ?
2 0.224 0.785 0.841 13.6 0.2 ?
3 0.539 0.113 0.154 14.0 0.2 ?
4 0.560 0.776 0.508 13.6 0.2 ?
5 0.574 0.461 0.820 14.0 0.2 ?
6 0.887 0.426 0.487 14.0 0.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.837
_oxdiff_exptl_absorpt_empirical_full_min 0.437
