# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_sk3clmonomeros
_database_code_depnum_ccdc_archive 'CCDC 2217087'
loop_
_audit_author_name
_audit_author_address
'Sebastian Koniarz'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2023-01-28 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_audit_creation_date             2023-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H34 Cl N5 Ni, 0.93(C H2 Cl2)'
_chemical_formula_sum            'C42.93 H35.86 Cl2.86 N5 Ni'
_chemical_formula_weight         781.79
_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 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5356(2)
_cell_length_b                   11.7045(2)
_cell_length_c                   27.2122(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.9870(10)
_cell_angle_gamma                90
_cell_volume                     3673.60(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15803
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.0120
_cell_measurement_theta_min      3.2100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.977
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.42a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 17 0.0442
-4 -6 1 0.0773
2 3 15 0.0538
0 2 17 0.0490
-6 -1 11 0.0527
-2 -1 -17 0.0309
2 0 17 0.0392
-1 7 -5 0.0808
0 -7 -7 0.0679
2 7 -6 0.0682
4 6 -7 0.0480
3 1 16 0.0341
-5 0 -14 0.0383
7 2 -5 0.0083
-6 -2 10 0.0490
-7 2 8 0.0536
-4 6 1 0.0789
5 -4 -11 0.0169
6 -4 9 0.0293
-2 1 -17 0.0249

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_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       -22
_diffrn_reflns_number            28030
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.683
_diffrn_reflns_theta_min         3.249
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  82.00   0.50    0.30    --   61.49-126.00  60.00  116
  2  ω     36.00  92.00   0.50    0.30    --   61.49  15.00-120.00  112
  3  ω    -61.00 -28.00   0.50    0.30    --  -64.57 122.00 -77.00   66
  4  ω   -105.00 -46.00   0.50    0.30    --  -64.57 -15.00 150.00  118
  5  ω    -78.00 -48.00   0.50    0.30    --  -71.19 -15.00-180.00   60
  6  ω    -95.00 -60.00   0.50    0.30    --  -71.19 126.00-120.00   70
  7  ω    -92.00 -55.00   0.50    0.30    --  -71.19 126.00  90.00   74
  8  ω    -95.00 -41.00   0.50    0.30    --  -71.19 126.00-150.00  108
  9  ω    -79.00 -53.00   0.50    0.30    --  -71.19   0.00 -90.00   52
 10  ω     58.00  94.00   0.50    0.30    --   71.73-126.00-120.00   72
 11  ω     51.00  96.00   0.50    0.30    --   71.73-126.00 -60.00   90
 12  ω     73.00  99.00   0.50    0.30    --   74.93-126.00 -60.00   52
 13  ω     74.00  99.00   0.50    0.30    --   74.93-126.00 -30.00   50
 14  ω     38.00  63.00   0.50    0.30    --   74.93-126.00 -90.00   50
 15  ω     37.00  68.00   0.50    0.30    --   74.93-126.00-120.00   62
 16  ω     74.00  99.00   0.50    0.30    --   74.93-126.00   0.00   50
 17  ω     53.00 114.00   0.50    0.30    --   74.93  15.00 150.00  122
 18  ω     44.00 103.00   0.50    0.30    --   76.54-130.00 -93.35  118
 19  ω    -81.00 -39.00   0.50    0.30    --  -77.85 126.00 -60.00   84
 20  ω   -102.00 -39.00   0.50    0.30    --  -77.85 126.00 120.00  126
 21  ω   -116.00 -61.00   0.50    0.30    --  -77.85 -15.00-150.00  110
 22  ω    -85.00 -46.00   0.50    0.30    --  -77.85   0.00-120.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6643
_reflns_number_total             7155
_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 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7155
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.036
_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)+(0.0402P)²+3.4975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36-Cl40 \\sim Cl1-C38A
 with sigma of 0.005
3. Restrained planarity
 Cl1, C38A, C37A, C36A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C39 \\sim C35A \\sim C36A \\sim C37A \\sim C36 \\sim C35 \\sim C39A \\sim C38A
\\sim C38 \\sim C37: within 2A with sigma of 0.015 and sigma for terminal atoms
of 0.015
Cl1 \\sim Cl40: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001
5. Others
 Sof(C35A)=Sof(H35A)=Sof(C39A)=Sof(H39A)=Sof(C38A)=Sof(C37A)=Sof(H37A)=
 Sof(C36A)=Sof(H36A)=Sof(Cl1)=1-FVAR(1)
 Sof(Cl2)=Sof(Cl40)=Sof(Cl4)=Sof(C35)=Sof(H35)=Sof(C39)=Sof(H39)=Sof(C38)=
 Sof(H38)=Sof(C36)=Sof(C37)=Sof(H37)=Sof(C3)=Sof(H3A)=Sof(H3B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
6.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C27(H27), C13(H13), C19(H19), C21(H21), C9(H9), C33(H33), C16(H16),
 C7(H7), C22(H22), C35(H35), C39(H39), C45(H45), C43(H43), C38(H38), C37(H37),
 C35A(H35A), C39A(H39A), C37A(H37A), C36A(H36A)
6.c Fitted hexagon refined as free rotating group:
 C35A(C34,C39A,C38A,C37A,C36A)
6.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C47(H47A,H47B,H47C), C50(H50A,H50B,H50C), C52(H52A,H52B,
 H52C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_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 0.48548(3) 0.72351(3) 0.75824(2) 0.01802(9) Uani 1 1 d . . . . .
Cl2 Cl 0.54268(5) 0.96757(5) 0.85287(2) 0.03797(16) Uani 0.9291(14) 1 d . . P A
1
Cl40 Cl 0.19594(5) 1.06873(5) 0.97617(2) 0.03686(16) Uani 0.9291(14) 1 d D U P
A 1
Cl4 Cl 0.72157(5) 0.86402(6) 0.91337(2) 0.04640(18) Uani 0.9291(14) 1 d . . P A
1
N30 N 0.41252(13) 0.68912(13) 0.81658(5) 0.0189(3) Uani 1 1 d . . . . .
N25 N 0.28330(13) 0.84940(13) 0.81887(5) 0.0196(3) Uani 1 1 d . . . . .
N24 N 0.39728(13) 0.85335(13) 0.74630(5) 0.0201(3) Uani 1 1 d . . . . .
N14 N 0.56883(13) 0.74525(13) 0.70212(5) 0.0205(3) Uani 1 1 d . . . . .
N17 N 0.58042(13) 0.59804(13) 0.76412(5) 0.0201(3) Uani 1 1 d . . . . .
C29 C 0.32900(15) 0.75042(15) 0.83862(6) 0.0193(3) Uani 1 1 d . . . . .
C15 C 0.65288(15) 0.66788(16) 0.69173(7) 0.0210(4) Uani 1 1 d . . . . .
C32 C 0.58672(16) 0.50944(15) 0.79728(6) 0.0208(4) Uani 1 1 d . . . . .
C20 C 0.40587(16) 0.92753(16) 0.70602(6) 0.0206(4) Uani 1 1 d . . . . .
C23 C 0.31596(16) 0.89860(16) 0.77538(6) 0.0209(4) Uani 1 1 d . . . . .
C18 C 0.65905(15) 0.58012(16) 0.72840(6) 0.0210(4) Uani 1 1 d . . . . .
C26 C 0.43528(15) 0.59566(15) 0.84752(6) 0.0193(3) Uani 1 1 d . . . . .
C28 C 0.29531(16) 0.69971(16) 0.88366(6) 0.0218(4) Uani 1 1 d . . . . .
H28 H 0.238528 0.727068 0.905628 0.026 Uiso 1 1 calc R . . . .
C27 C 0.36159(16) 0.60340(16) 0.88881(6) 0.0216(4) Uani 1 1 d . . . . .
H27 H 0.358897 0.550785 0.915352 0.026 Uiso 1 1 calc R . . . .
C12 C 0.56207(16) 0.82428(15) 0.66519(6) 0.0203(4) Uani 1 1 d . . . . .
C13 C 0.64769(16) 0.79489(16) 0.62984(6) 0.0222(4) Uani 1 1 d . . . . .
H13 H 0.663089 0.835042 0.600327 0.027 Uiso 1 1 calc R . . . .
C5 C 0.47285(16) 0.99619(16) 0.62482(6) 0.0207(4) Uani 1 1 d . . . . .
C19 C 0.70381(16) 0.69770(16) 0.64640(7) 0.0224(4) Uani 1 1 d . . . . .
H19 H 0.764724 0.658394 0.630521 0.027 Uiso 1 1 calc R . . . .
C31 C 0.51695(16) 0.50942(15) 0.83881(6) 0.0203(4) Uani 1 1 d . . . . .
C11 C 0.48151(16) 0.91385(16) 0.66692(6) 0.0209(4) Uani 1 1 d . . . . .
C10 C 0.40497(16) 0.96624(16) 0.58331(7) 0.0220(4) Uani 1 1 d . . . . .
C41 C 0.52927(16) 0.41689(16) 0.87668(7) 0.0222(4) Uani 1 1 d . . . . .
C21 C 0.32567(16) 1.01923(16) 0.71251(7) 0.0231(4) Uani 1 1 d . . . . .
H21 H 0.313099 1.081067 0.690441 0.028 Uiso 1 1 calc R . . . .
C42 C 0.47218(17) 0.31193(16) 0.87010(7) 0.0256(4) Uani 1 1 d . . . . .
C9 C 0.39680(16) 1.04272(17) 0.54433(7) 0.0238(4) Uani 1 1 d . . . . .
H9 H 0.352630 1.021956 0.515928 0.029 Uiso 1 1 calc R . . . .
C33 C 0.67341(16) 0.43162(16) 0.78078(7) 0.0240(4) Uani 1 1 d . . . . .
H33 H 0.695795 0.362135 0.796296 0.029 Uiso 1 1 calc R . . . .
C16 C 0.71844(16) 0.47593(16) 0.73829(7) 0.0237(4) Uani 1 1 d . . . . .
H16 H 0.777981 0.443077 0.719171 0.028 Uiso 1 1 calc R . . . .
C6 C 0.52997(16) 1.10176(16) 0.62673(7) 0.0230(4) Uani 1 1 d . . . . .
C7 C 0.51751(16) 1.17629(17) 0.58689(7) 0.0244(4) Uani 1 1 d . . . . .
H7 H 0.555658 1.248189 0.588108 0.029 Uiso 1 1 calc R . . . .
C22 C 0.27037(16) 1.00270(16) 0.75577(7) 0.0232(4) Uani 1 1 d . . . . .
H22 H 0.213359 1.050499 0.769923 0.028 Uiso 1 1 calc R . . . .
C35 C 0.2339(2) 0.9589(2) 0.89157(8) 0.0224(5) Uani 0.9291(14) 1 d . U P A 1
H35 H 0.313256 0.958654 0.901463 0.027 Uiso 0.9291(14) 1 calc R . P A 1
C39 C 0.08270(19) 0.9091(2) 0.83236(8) 0.0229(4) Uani 0.9291(14) 1 d . U P A 1
H39 H 0.059500 0.873918 0.802304 0.028 Uiso 0.9291(14) 1 calc R . P A 1
C8 C 0.45118(16) 1.14853(17) 0.54562(7) 0.0236(4) Uani 1 1 d . . . . .
C45 C 0.59929(18) 0.35403(18) 0.95623(7) 0.0303(4) Uani 1 1 d . . . . .
H45 H 0.643650 0.367991 0.985350 0.036 Uiso 1 1 calc R . . . .
C46 C 0.59379(17) 0.43837(17) 0.91995(7) 0.0264(4) Uani 1 1 d . . . . .
C43 C 0.47855(19) 0.23136(17) 0.90779(8) 0.0310(4) Uani 1 1 d . . . . .
H43 H 0.438327 0.161032 0.903877 0.037 Uiso 1 1 calc R . . . .
C51 C 0.33757(18) 0.85591(17) 0.58158(7) 0.0294(4) Uani 1 1 d . . . . .
H51A H 0.389336 0.792135 0.589898 0.044 Uiso 1 1 calc GR . . . .
H51B H 0.304906 0.844686 0.548452 0.044 Uiso 1 1 calc GR . . . .
H51C H 0.274643 0.859203 0.605284 0.044 Uiso 1 1 calc GR . . . .
C44 C 0.54202(19) 0.25072(18) 0.95100(8) 0.0319(5) Uani 1 1 d . . . . .
C38 C 0.00214(19) 0.9628(2) 0.86198(8) 0.0265(5) Uani 0.9291(14) 1 d . U P A 1
H38 H -0.076960 0.964713 0.851702 0.032 Uiso 0.9291(14) 1 calc R . P A 1
C36 C 0.1505(2) 1.0100(2) 0.92052(8) 0.0248(5) Uani 0.9291(14) 1 d D U P A 1
C37 C 0.0344(2) 1.0133(2) 0.90594(9) 0.0283(5) Uani 0.9291(14) 1 d . U P A 1
H37 H -0.021548 1.049513 0.925848 0.034 Uiso 0.9291(14) 1 calc R . P A 1
C47 C 0.4045(2) 0.28532(18) 0.82363(8) 0.0334(5) Uani 1 1 d . . . . .
H47A H 0.354973 0.350518 0.814928 0.050 Uiso 1 1 calc GR . . . .
H47B H 0.356218 0.217666 0.828831 0.050 Uiso 1 1 calc GR . . . .
H47C H 0.458386 0.270489 0.796910 0.050 Uiso 1 1 calc GR . . . .
C50 C 0.60247(19) 1.13653(18) 0.67109(7) 0.0307(4) Uani 1 1 d . . . . .
H50A H 0.553654 1.138274 0.700206 0.046 Uiso 1 1 calc GR . . . .
H50B H 0.635361 1.212582 0.665622 0.046 Uiso 1 1 calc GR . . . .
H50C H 0.665354 1.081277 0.676201 0.046 Uiso 1 1 calc GR . . . .
C52 C 0.43486(19) 1.23316(19) 0.50413(7) 0.0313(4) Uani 1 1 d . . . . .
H52A H 0.458763 1.198069 0.473217 0.047 Uiso 1 1 calc GR . . . .
H52B H 0.482215 1.301135 0.510732 0.047 Uiso 1 1 calc GR . . . .
H52C H 0.353007 1.255142 0.501542 0.047 Uiso 1 1 calc GR . . . .
C48 C 0.6562(2) 0.54992(19) 0.92836(8) 0.0354(5) Uani 1 1 d . . . . .
H48A H 0.685010 0.578637 0.897029 0.053 Uiso 1 1 calc GR . . . .
H48B H 0.721564 0.537969 0.951264 0.053 Uiso 1 1 calc GR . . . .
H48C H 0.602581 0.605727 0.942276 0.053 Uiso 1 1 calc GR . . . .
C3 C 0.6037(2) 0.8384(2) 0.87345(9) 0.0335(5) Uani 0.9291(14) 1 d . . P A 1
H3A H 0.544310 0.793174 0.890676 0.040 Uiso 0.9291(14) 1 calc R . P A 1
H3B H 0.629882 0.793349 0.844899 0.040 Uiso 0.9291(14) 1 calc R . P A 1
C49 C 0.5485(2) 0.1603(2) 0.99073(9) 0.0465(6) Uani 1 1 d . . . . .
H49A H 0.593959 0.095248 0.979138 0.070 Uiso 1 1 calc GR . . . .
H49B H 0.469976 0.134679 0.998466 0.070 Uiso 1 1 calc GR . . . .
H49C H 0.585589 0.192433 1.020292 0.070 Uiso 1 1 calc GR . . . .
C35A C 0.2510(9) 0.9780(12) 0.8830(4) 0.024(5) Uani 0.0709(14) 1 d . U P A 2
H35A H 0.332849 0.987274 0.883485 0.029 Uiso 0.0709(14) 1 calc R . P A 2
C34 C 0.19812(16) 0.90827(16) 0.84793(6) 0.0214(4) Uani 1 1 d G . . . .
C39A C 0.07839(19) 0.8947(8) 0.8473(4) 0.024(5) Uani 0.0709(14) 1 d G U P A 2
H39A H 0.042238 0.847052 0.823282 0.029 Uiso 0.0709(14) 1 calc R . P A 2
C38A C 0.0116(7) 0.9509(12) 0.8818(5) 0.025(4) Uani 0.0709(14) 1 d DG U P A 2
C37A C 0.0645(16) 1.0207(17) 0.9169(6) 0.027(4) Uani 0.0709(14) 1 d G U P A 2
H37A H 0.018799 1.059062 0.940452 0.033 Uiso 0.0709(14) 1 calc R . P A 2
C36A C 0.1842(17) 1.0342(19) 0.9175(6) 0.026(4) Uani 0.0709(14) 1 d G U P A 2
H36A H 0.220352 1.081874 0.941532 0.031 Uiso 0.0709(14) 1 calc R . P A 2
Cl1 Cl -0.1379(8) 0.9398(11) 0.8843(5) 0.078(4) Uani 0.0709(14) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N30 1.8538(15) . ?
Ni1 N24 1.8545(15) . ?
Ni1 N14 1.8362(15) . ?
Ni1 N17 1.8373(15) . ?
Cl2 C3 1.756(2) . ?
Cl40 C36 1.736(2) . ?
Cl4 C3 1.752(2) . ?
N30 C29 1.350(2) . ?
N30 C26 1.403(2) . ?
N25 C29 1.378(2) . ?
N25 C23 1.375(2) . ?
N25 C34 1.446(2) . ?
N24 C20 1.403(2) . ?
N24 C23 1.346(2) . ?
N14 C15 1.360(2) . ?
N14 C12 1.367(2) . ?
N17 C32 1.376(2) . ?
N17 C18 1.357(2) . ?
C29 C28 1.422(2) . ?
C15 C18 1.433(3) . ?
C15 C19 1.419(3) . ?
C32 C31 1.399(3) . ?
C32 C33 1.431(3) . ?
C20 C11 1.397(3) . ?
C20 C21 1.430(3) . ?
C23 C22 1.427(3) . ?
C18 C16 1.422(3) . ?
C26 C27 1.423(2) . ?
C26 C31 1.404(3) . ?
C28 C27 1.368(3) . ?
C12 C13 1.432(2) . ?
C12 C11 1.402(3) . ?
C13 C19 1.381(3) . ?
C5 C11 1.499(2) . ?
C5 C10 1.408(3) . ?
C5 C6 1.401(3) . ?
C31 C41 1.500(2) . ?
C10 C9 1.390(3) . ?
C10 C51 1.508(3) . ?
C41 C42 1.404(3) . ?
C41 C46 1.405(3) . ?
C21 C22 1.362(3) . ?
C42 C43 1.394(3) . ?
C42 C47 1.507(3) . ?
C9 C8 1.388(3) . ?
C33 C16 1.377(3) . ?
C6 C7 1.397(3) . ?
C6 C50 1.513(3) . ?
C7 C8 1.387(3) . ?
C35 C36 1.389(3) . ?
C35 C34 1.384(3) . ?
C39 C38 1.391(3) . ?
C39 C34 1.390(3) . ?
C8 C52 1.511(3) . ?
C45 C46 1.397(3) . ?
C45 C44 1.384(3) . ?
C46 C48 1.506(3) . ?
C43 C44 1.393(3) . ?
C44 C49 1.514(3) . ?
C38 C37 1.380(3) . ?
C36 C37 1.391(3) . ?
C35A C34 1.3900 . ?
C35A C36A 1.3900 . ?
C34 C39A 1.3900 . ?
C39A C38A 1.3900 . ?
C38A C37A 1.3900 . ?
C38A Cl1 1.731(5) . ?
C37A C36A 1.3900 . ?

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
N30 Ni1 N24 94.14(7) . . ?
N14 Ni1 N30 173.84(7) . . ?
N14 Ni1 N24 91.96(7) . . ?
N14 Ni1 N17 82.14(7) . . ?
N17 Ni1 N30 91.76(7) . . ?
N17 Ni1 N24 174.10(7) . . ?
C29 N30 Ni1 127.09(12) . . ?
C29 N30 C26 105.99(14) . . ?
C26 N30 Ni1 126.90(12) . . ?
C29 N25 C34 116.51(14) . . ?
C23 N25 C29 125.40(15) . . ?
C23 N25 C34 118.02(15) . . ?
C20 N24 Ni1 126.73(12) . . ?
C23 N24 Ni1 127.24(12) . . ?
C23 N24 C20 105.96(15) . . ?
C15 N14 Ni1 117.78(12) . . ?
C15 N14 C12 109.23(15) . . ?
C12 N14 Ni1 132.93(13) . . ?
C32 N17 Ni1 133.17(13) . . ?
C18 N17 Ni1 117.77(12) . . ?
C18 N17 C32 108.96(15) . . ?
N30 C29 N25 123.01(16) . . ?
N30 C29 C28 111.64(16) . . ?
N25 C29 C28 125.35(16) . . ?
N14 C15 C18 111.06(16) . . ?
N14 C15 C19 108.93(16) . . ?
C19 C15 C18 139.94(17) . . ?
N17 C32 C31 120.37(16) . . ?
N17 C32 C33 107.66(16) . . ?
C31 C32 C33 131.95(17) . . ?
N24 C20 C21 108.26(15) . . ?
C11 C20 N24 125.28(16) . . ?
C11 C20 C21 126.45(17) . . ?
N25 C23 C22 125.10(17) . . ?
N24 C23 N25 123.04(16) . . ?
N24 C23 C22 111.85(16) . . ?
N17 C18 C15 111.24(16) . . ?
N17 C18 C16 108.83(16) . . ?
C16 C18 C15 139.84(17) . . ?
N30 C26 C27 108.43(15) . . ?
N30 C26 C31 125.36(16) . . ?
C31 C26 C27 126.21(16) . . ?
C27 C28 C29 105.77(16) . . ?
C28 C27 C26 108.17(16) . . ?
N14 C12 C13 107.45(16) . . ?
N14 C12 C11 120.70(16) . . ?
C11 C12 C13 131.85(17) . . ?
C19 C13 C12 107.67(16) . . ?
C10 C5 C11 118.82(16) . . ?
C6 C5 C11 120.90(16) . . ?
C6 C5 C10 120.28(16) . . ?
C13 C19 C15 106.71(16) . . ?
C32 C31 C26 122.25(16) . . ?
C32 C31 C41 120.41(16) . . ?
C26 C31 C41 117.33(16) . . ?
C20 C11 C12 122.30(16) . . ?
C20 C11 C5 118.30(16) . . ?
C12 C11 C5 119.36(16) . . ?
C5 C10 C51 121.18(17) . . ?
C9 C10 C5 118.78(17) . . ?
C9 C10 C51 119.98(17) . . ?
C42 C41 C31 120.36(17) . . ?
C42 C41 C46 120.28(17) . . ?
C46 C41 C31 119.28(17) . . ?
C22 C21 C20 108.29(16) . . ?
C41 C42 C47 121.53(17) . . ?
C43 C42 C41 118.64(18) . . ?
C43 C42 C47 119.83(19) . . ?
C8 C9 C10 122.04(17) . . ?
C16 C33 C32 107.42(16) . . ?
C33 C16 C18 107.11(16) . . ?
C5 C6 C50 121.35(16) . . ?
C7 C6 C5 118.68(17) . . ?
C7 C6 C50 119.96(17) . . ?
C8 C7 C6 122.01(18) . . ?
C21 C22 C23 105.62(16) . . ?
C34 C35 C36 118.2(2) . . ?
C34 C39 C38 118.2(2) . . ?
C9 C8 C52 121.02(17) . . ?
C7 C8 C9 118.18(17) . . ?
C7 C8 C52 120.76(18) . . ?
C44 C45 C46 121.94(19) . . ?
C41 C46 C48 121.83(17) . . ?
C45 C46 C41 118.87(19) . . ?
C45 C46 C48 119.30(18) . . ?
C44 C43 C42 122.1(2) . . ?
C45 C44 C43 118.16(18) . . ?
C45 C44 C49 121.3(2) . . ?
C43 C44 C49 120.5(2) . . ?
C37 C38 C39 121.5(2) . . ?
C35 C36 Cl40 117.63(18) . . ?
C35 C36 C37 121.5(2) . . ?
C37 C36 Cl40 120.87(17) . . ?
C38 C37 C36 118.7(2) . . ?
Cl4 C3 Cl2 110.65(13) . . ?
C34 C35A C36A 120.0 . . ?
C35 C34 N25 118.54(17) . . ?
C35 C34 C39 121.89(19) . . ?
C39 C34 N25 119.52(17) . . ?
C35A C34 N25 111.2(5) . . ?
C39A C34 N25 128.5(5) . . ?
C39A C34 C35A 120.0 . . ?
C38A C39A C34 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A Cl1 123.8(11) . . ?
C37A C38A Cl1 116.2(11) . . ?
C36A C37A C38A 120.0 . . ?
C37A C36A C35A 120.0 . . ?

_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
;
####################################################################### 
# 
# 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_SK4OCH3MonomerOS
_database_code_depnum_ccdc_archive 'CCDC 2217098'
loop_
_audit_author_name
_audit_author_address
'Sebastian Koniarz'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2023-01-28 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_audit_creation_date             2022-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C43 H37 N5 Ni O)'
_chemical_formula_sum            'C86 H74 N10 Ni2 O2'
_chemical_formula_weight         1396.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 N4 O4 Ni1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   24.4075(2)
_cell_length_b                   19.0859(2)
_cell_length_c                   9.09390(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4236.29(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11895
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.5590
_cell_measurement_theta_min      2.9450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.75a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -3 6 0.0929
1 -9 4 0.0813
12 -8 0 0.0637
-7 -11 1 0.0580
5 -11 -1 0.0626
9 10 1 0.0451
-16 0 0 0.0474
-6 -10 -3 0.0631
-3 -8 -4 0.0752
-1 -5 -5 0.0871
6 -1 -5 0.0896
-1 6 -5 0.0968
11 6 -3 0.0576
-7 -8 4 0.0739
10 -9 2 0.0740
-9 -9 2 0.0612
13 7 -1 0.0470
-9 -10 1 0.0546
7 8 4 0.0755
-13 1 3 0.0701
-14 -1 -3 0.0669
4 1 6 0.0911
1 -1 -6 0.0897
-9 -9 -2 0.0521
-13 6 2 0.0580
-16 -1 0 0.0457
13 7 0 0.0443
10 10 0 0.0366
-11 9 1 0.0479
0 -11 3 0.0699
-7 10 -3 0.0760
-3 -5 5 0.0829
15 -1 1 0.0704

_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.092
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
1.0490 -2.5430 5.7625 0.8778 0.4789 -0.0091
0.6741 -9.1844 3.9515 0.4287 0.9034 -0.0091
11.7410 -8.3277 0.0659 -0.1286 0.6626 0.7379
-6.8633 -11.0411 0.7781 -0.1627 0.8821 -0.4421
5.4972 -11.2979 -1.3039 -0.4482 0.8170 0.3628
9.4669 9.8220 0.6959 0.3848 -0.7125 0.5867
-15.7889 0.1075 0.4959 0.0096 -0.0053 -0.9999
-5.5618 -10.2043 -2.6290 -0.6883 0.6531 -0.3158
-3.0731 -8.2411 -4.2570 -0.8945 0.4253 -0.1380
-1.2577 -5.0696 -5.3658 -0.9917 0.1286 -0.0093
6.1290 -1.1541 -5.4140 -0.8742 -0.1665 0.4561
-1.2030 6.1656 -5.0985 -0.6869 -0.7267 -0.0093
11.0396 6.2678 -2.9948 -0.2875 -0.6156 0.7337
-7.4577 -7.8856 3.6007 0.3645 0.7750 -0.5162
10.0274 -8.9524 1.6509 0.1053 0.7858 0.6094
-9.4924 -8.8342 2.1403 0.0968 0.7744 -0.6252
13.1987 6.6892 -0.6921 0.1047 -0.5331 0.8396
-9.3069 -9.8940 0.7535 -0.1513 0.7890 -0.5955
6.7820 7.6800 3.8823 0.8380 -0.3953 0.3762
-12.7450 0.7745 3.4859 0.5228 0.0930 -0.8473
-14.0522 -0.6322 -2.7129 -0.5186 -0.1022 -0.8489
4.4020 1.2833 5.6373 0.9621 0.1815 0.2036
0.8166 -1.3273 -5.8601 -0.9750 -0.1820 0.1277
-9.0131 -8.9970 -2.0010 -0.5746 0.5858 -0.5411
-12.9895 6.0259 1.9949 0.4027 -0.3859 -0.8433
-16.0000 -0.9780 -0.0047 -0.0976 0.0539 -1.0067
13.0097 6.9871 0.0022 0.2231 -0.5225 0.8186
10.0147 9.9938 0.0005 0.2789 -0.7590 0.6302
-10.9849 9.0242 0.9945 0.3198 -0.6637 -0.7041
-0.0175 -11.0048 3.0037 0.2299 0.9970 -0.0403
-6.9834 10.0140 -3.0056 -0.2857 -0.9299 -0.4002
-3.0079 -4.9931 5.0017 0.6790 0.6257 -0.2544
14.9969 -1.0208 1.0052 0.2083 0.1480 0.9306

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            24044
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.592
_diffrn_reflns_theta_min         2.939
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     69.00  97.00   0.50    0.39    --   59.87  30.00 -90.00   56
  2  ω     97.00 122.00   0.50    0.39    --   74.41  30.00 -90.00   50
  3  ω     47.00  83.00   0.50    0.39    --   83.00   7.00 -31.85   72
  4  ω     64.00 117.00   0.50    0.39    --   83.00  22.00-123.24  106
  5  ω     91.00 119.00   0.50    0.39    --   83.00   7.00 -31.85   56
  6  ω     69.00 107.00   0.50    0.39    --   59.87  30.00   0.00   76
  7  ω     88.00 114.00   0.50    0.39    --   83.00  23.00 112.34   52
  8  ω     98.00 129.00   0.50    0.39    --   83.00  47.00 148.25   62
  9  ω     83.00 109.00   0.50    0.39    --   83.00-141.00-149.90   52
 10  ω     54.00  80.00   0.50    0.39    --   83.00-119.00  66.37   52
 11  ω     37.00 103.00   0.50    0.39    --   74.41-126.00  60.00  132
 12  ω     45.00 109.00   0.50    0.39    --   83.00-116.00  51.64  128
 13  ω     42.00 107.00   0.50    0.39    --   83.00-112.00  78.93  130
 14  ω     40.00 108.00   0.50    0.39    --   83.00-123.00 155.42  136
 15  ω     36.00  79.00   0.50    0.39    --   74.41 -95.00 120.00   86
 16  ω     11.00  36.00   0.50    0.39    --   59.87 -30.00 -30.00   50
 17  ω     11.00  36.00   0.50    0.39    --   59.87 -30.00-120.00   50
 18  ω     47.00  76.00   0.50    0.39    --   83.00 -69.00-122.10   58
 19  ω   -110.00 -85.00   0.50    0.39    --  -74.85-126.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0046317000
_diffrn_orient_matrix_UB_12      0.0232533000
_diffrn_orient_matrix_UB_13      0.1617548000
_diffrn_orient_matrix_UB_21      0.0013394000
_diffrn_orient_matrix_UB_22      -0.0772903000
_diffrn_orient_matrix_UB_23      0.0487467000
_diffrn_orient_matrix_UB_31      0.0629230000
_diffrn_orient_matrix_UB_32      0.0000073000
_diffrn_orient_matrix_UB_33      -0.0130226000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3949
_reflns_number_total             4350
_reflns_odcompleteness_completeness 99.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.059
_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     237
_refine_ls_number_reflns         4350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²+3.2472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1367
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C31(H31), C32(H32), C7(H7), C8(H8), C55(H55), C53(H53)
3.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.500000 0.36512(2) 0.250000 0.02592(15) Uani 1 2 d S T P . .
O33 O 0.500000 0.82627(10) 0.250000 0.0352(4) Uani 1 2 d S T P . .
N1 N 0.44497(6) 0.43109(8) 0.27191(16) 0.0255(3) Uani 1 1 d . . . . .
N3 N 0.500000 0.53427(11) 0.250000 0.0238(4) Uani 1 2 d S T P . .
N2 N 0.45100(7) 0.29248(9) 0.26622(18) 0.0314(4) Uani 1 1 d . . . . .
C30 C 0.500000 0.61030(13) 0.250000 0.0239(5) Uani 1 2 d S T P . .
C2 C 0.40051(7) 0.53561(10) 0.3093(2) 0.0282(4) Uani 1 1 d . . . . .
H2 H 0.394692 0.584539 0.320481 0.034 Uiso 1 1 calc R . . . .
C3 C 0.36248(7) 0.48388(10) 0.3213(2) 0.0305(4) Uani 1 1 d . . . . .
H3 H 0.324614 0.490340 0.341408 0.037 Uiso 1 1 calc R . . . .
C31 C 0.52110(7) 0.64605(9) 0.3694(2) 0.0281(4) Uani 1 1 d . . . . .
H31 H 0.535449 0.620997 0.451040 0.034 Uiso 1 1 calc R . . . .
C1 C 0.45100(6) 0.50120(9) 0.27652(18) 0.0237(3) Uani 1 1 d . . . . .
C4 C 0.38916(7) 0.41820(10) 0.2986(2) 0.0278(4) Uani 1 1 d . . . . .
C6 C 0.39583(7) 0.29015(10) 0.2890(2) 0.0309(4) Uani 1 1 d . . . . .
C33 C 0.500000 0.75473(14) 0.250000 0.0316(6) Uani 1 2 d S T P . .
C32 C 0.52121(7) 0.71880(10) 0.3693(2) 0.0317(4) Uani 1 1 d . . . . .
H32 H 0.535767 0.743787 0.450783 0.038 Uiso 1 1 calc R . . . .
C5 C 0.36500(7) 0.35195(10) 0.3038(2) 0.0300(4) Uani 1 1 d . . . . .
C51 C 0.30450(7) 0.34510(10) 0.3221(2) 0.0322(4) Uani 1 1 d . . . . .
C9 C 0.47088(8) 0.22597(10) 0.2599(2) 0.0350(4) Uani 1 1 d . . . . .
C7 C 0.38049(9) 0.21777(11) 0.2976(2) 0.0386(5) Uani 1 1 d . . . . .
H7 H 0.344539 0.200149 0.312863 0.046 Uiso 1 1 calc R . . . .
C56 C 0.28163(8) 0.33598(12) 0.4614(2) 0.0381(5) Uani 1 1 d . . . . .
C8 C 0.42714(9) 0.17853(11) 0.2797(2) 0.0405(5) Uani 1 1 d . . . . .
H8 H 0.429530 0.128852 0.280548 0.049 Uiso 1 1 calc R . . . .
C52 C 0.27118(9) 0.34406(12) 0.1964(3) 0.0397(5) Uani 1 1 d . . . . .
C55 C 0.22554(8) 0.32418(13) 0.4731(3) 0.0466(6) Uani 1 1 d . . . . .
H55 H 0.209977 0.317243 0.567738 0.056 Uiso 1 1 calc R . . . .
C53 C 0.21517(9) 0.33260(13) 0.2136(3) 0.0453(5) Uani 1 1 d . . . . .
H53 H 0.192458 0.331876 0.128823 0.054 Uiso 1 1 calc R . . . .
C54 C 0.19152(8) 0.32224(13) 0.3502(3) 0.0456(5) Uani 1 1 d . . . . .
C58 C 0.31679(9) 0.33986(15) 0.5973(3) 0.0516(6) Uani 1 1 d . . . . .
H58A H 0.348867 0.309532 0.585167 0.077 Uiso 1 1 calc GR . . . .
H58B H 0.295526 0.324285 0.682706 0.077 Uiso 1 1 calc GR . . . .
H58C H 0.328844 0.388302 0.612556 0.077 Uiso 1 1 calc GR . . . .
C57 C 0.29511(10) 0.35589(16) 0.0457(3) 0.0587(7) Uani 1 1 d . . . . .
H57A H 0.307689 0.404493 0.037424 0.088 Uiso 1 1 calc GR . . . .
H57B H 0.267077 0.346774 -0.029008 0.088 Uiso 1 1 calc GR . . . .
H57C H 0.326145 0.324098 0.030743 0.088 Uiso 1 1 calc GR . . . .
C59 C 0.13076(9) 0.30828(17) 0.3665(3) 0.0646(8) Uani 1 1 d . . . . .
H59A H 0.121532 0.304514 0.471067 0.097 Uiso 1 1 calc GR . . . .
H59B H 0.121401 0.264386 0.316549 0.097 Uiso 1 1 calc GR . . . .
H59C H 0.110031 0.346917 0.322420 0.097 Uiso 1 1 calc GR . . . .
C34 C 0.5145(2) 0.8638(2) 0.3825(6) 0.0485(11) Uani 0.5 1 d . . . . .
H34A H 0.490347 0.849173 0.462965 0.073 Uiso 0.5 1 calc GR . . . .
H34B H 0.510329 0.914291 0.365939 0.073 Uiso 0.5 1 calc GR . . . .
H34C H 0.552608 0.853501 0.408536 0.073 Uiso 0.5 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.8517(16) . ?
Ni1 N1 1.8517(16) 3_655 ?
Ni1 N2 1.8368(16) 3_655 ?
Ni1 N2 1.8369(16) . ?
O33 C33 1.365(3) . ?
O33 C34 1.446(5) 3_655 ?
O33 C34 1.446(5) . ?
N1 C1 1.347(2) . ?
N1 C4 1.405(2) . ?
N3 C30 1.451(3) . ?
N3 C1 1.3735(19) 3_655 ?
N3 C1 1.3736(19) . ?
N2 C6 1.363(2) . ?
N2 C9 1.360(2) . ?
C30 C31 1.382(2) . ?
C30 C31 1.382(2) 3_655 ?
C2 C3 1.359(3) . ?
C2 C1 1.428(2) . ?
C3 C4 1.428(3) . ?
C31 C32 1.388(3) . ?
C4 C5 1.396(3) . ?
C6 C5 1.406(3) . ?
C6 C7 1.433(3) . ?
C33 C32 1.384(2) 3_655 ?
C33 C32 1.384(2) . ?
C5 C51 1.492(2) . ?
C51 C56 1.395(3) . ?
C51 C52 1.403(3) . ?
C9 C9 1.433(4) 3_655 ?
C9 C8 1.411(3) . ?
C7 C8 1.372(3) . ?
C56 C55 1.391(3) . ?
C56 C58 1.507(3) . ?
C52 C53 1.393(3) . ?
C52 C57 1.506(3) . ?
C55 C54 1.393(3) . ?
C53 C54 1.383(3) . ?
C54 C59 1.514(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N1 94.32(9) . 3_655 ?
N2 Ni1 N1 173.75(7) . 3_655 ?
N2 Ni1 N1 173.75(7) 3_655 . ?
N2 Ni1 N1 91.86(7) . . ?
N2 Ni1 N1 91.85(7) 3_655 3_655 ?
N2 Ni1 N2 81.98(10) 3_655 . ?
C33 O33 C34 119.7(2) . . ?
C33 O33 C34 119.7(2) . 3_655 ?
C34 O33 C34 120.6(4) 3_655 . ?
C1 N1 Ni1 126.85(12) . . ?
C1 N1 C4 105.93(15) . . ?
C4 N1 Ni1 127.05(13) . . ?
C1 N3 C30 117.35(11) . . ?
C1 N3 C30 117.35(11) 3_655 . ?
C1 N3 C1 125.3(2) 3_655 . ?
C6 N2 Ni1 132.84(14) . . ?
C9 N2 Ni1 117.96(13) . . ?
C9 N2 C6 109.17(16) . . ?
C31 C30 N3 119.59(12) . . ?
C31 C30 N3 119.59(12) 3_655 . ?
C31 C30 C31 120.8(2) . 3_655 ?
C3 C2 C1 105.79(16) . . ?
C2 C3 C4 108.34(15) . . ?
C30 C31 C32 119.61(18) . . ?
N1 C1 N3 123.10(16) . . ?
N1 C1 C2 111.67(15) . . ?
N3 C1 C2 125.23(17) . . ?
N1 C4 C3 108.26(15) . . ?
C5 C4 N1 125.02(17) . . ?
C5 C4 C3 126.71(16) . . ?
N2 C6 C5 121.07(17) . . ?
N2 C6 C7 107.32(18) . . ?
C5 C6 C7 131.59(18) . . ?
O33 C33 C32 119.70(13) . 3_655 ?
O33 C33 C32 119.70(13) . . ?
C32 C33 C32 120.6(3) . 3_655 ?
C33 C32 C31 119.68(19) . . ?
C4 C5 C6 122.05(17) . . ?
C4 C5 C51 120.09(17) . . ?
C6 C5 C51 117.84(16) . . ?
C56 C51 C5 120.55(18) . . ?
C56 C51 C52 120.41(18) . . ?
C52 C51 C5 118.95(18) . . ?
N2 C9 C9 111.05(11) . 3_655 ?
N2 C9 C8 108.88(18) . . ?
C8 C9 C9 140.04(12) . 3_655 ?
C8 C7 C6 107.63(18) . . ?
C51 C56 C58 120.72(17) . . ?
C55 C56 C51 118.89(19) . . ?
C55 C56 C58 120.4(2) . . ?
C7 C8 C9 107.01(18) . . ?
C51 C52 C57 120.95(18) . . ?
C53 C52 C51 118.6(2) . . ?
C53 C52 C57 120.4(2) . . ?
C56 C55 C54 122.0(2) . . ?
C54 C53 C52 122.2(2) . . ?
C55 C54 C59 120.6(2) . . ?
C53 C54 C55 117.89(19) . . ?
C53 C54 C59 121.5(2) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 -0.036 484 141 ' '
2 0.000 0.500 -0.009 484 141 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.193
_oxdiff_exptl_absorpt_empirical_full_min 0.887
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_sk4cnmonomeros
_database_code_depnum_ccdc_archive 'CCDC 2217088'
loop_
_audit_author_name
_audit_author_address
'Sebastian Koniarz'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2023-01-28 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_audit_creation_date             2023-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H34 N6 Ni, 0.9(C1 H2 Cl2)'
_chemical_formula_sum            'C43.90 H35.80 Cl1.80 N6 Ni'
_chemical_formula_weight         769.90
_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 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.79320(10)
_cell_length_b                   12.0391(10)
_cell_length_c                   28.0774(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.390(10)
_cell_angle_gamma                90
_cell_volume                     3637.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35368
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7060
_cell_measurement_theta_min      3.1520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.309
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.42a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1599
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 1 -7 0.0303
-3 7 -1 0.0804
1 0 -18 0.0290
-1 1 -18 0.0319
-3 1 -15 0.0320
1 0 -1 0.0221
-6 4 8 0.0406
0 8 3 0.0793
5 -4 -8 0.0386
6 3 5 0.0351
0 -2 18 0.0118
1 0 18 0.0117
-5 2 11 0.0271
-6 -3 1 0.0356
-7 0 1 0.0184
-5 0 -13 0.0218
-2 -8 1 0.0496
2 -1 16 0.0058

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0084
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14455
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        64.992
_diffrn_reflns_theta_max         64.992
_diffrn_reflns_theta_min         3.157
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  64.00   0.50    5.00    --   59.37 -95.00-180.00   88
  2  ω     20.00  45.00   0.50    5.00    --   59.37 -95.00 -30.00   50
  3  ω     11.00  36.00   0.50    5.00    --   59.37 -30.00 150.00   50
  4  ω     11.00  36.00   0.50    5.00    --   59.37 -30.00 -30.00   50
  5  ω     11.00  37.00   0.50    5.00    --   59.37 -30.00-120.00   52
  6  ω     61.00  86.00   0.50    5.00    --   59.37  30.00 120.00   50
  7  ω   -104.00 -65.00   0.50    5.00    --  -61.12 -30.00-150.00   78
  8  ω     47.00 105.00   0.50    5.00    --   73.92-126.00-180.00  116
  9  ω     34.00  64.00   0.50    5.00    --   73.92 -95.00-120.00   60
 10  ω     34.00  65.00   0.50    5.00    --   73.92 -95.00  30.00   62
 11  ω     35.00  64.00   0.50    5.00    --   73.92 -95.00  90.00   58
 12  ω   -120.00 -74.00   0.50    5.00    --  -74.77-126.00 -90.00   92
 13  ω   -124.00 -84.00   0.50    5.00    --  -74.77 -30.00 -30.00   80
 14  ω   -110.00 -77.00   0.50    5.00    --  -75.16 -30.00-180.00   66
 15  ω   -116.00 -42.00   0.50    5.00    --  -75.16 -15.00  60.00  148
 16  ω   -106.00 -31.00   0.50    5.00    --  -75.16 126.00 -90.00  150
 17  ω     73.00 110.00   0.50    5.00    --   79.25-126.00 -60.00   74
 18  ω     79.00 125.00   0.50    5.00    --   79.25 126.00   0.00   92
 19  ω     86.00 112.00   0.50    5.00    --   79.25-131.00  97.00   52
 20  ω     60.00  86.00   0.50    5.00    --   79.25 -95.00-120.00   52
 21  ω     56.00  82.00   0.50    5.00    --   79.25 -95.00-150.00   52
 22  ω     41.00  66.00   0.50    5.00    --   79.25 -95.00 -60.00   50
 23  ω     49.00  79.00   0.50    5.00    --   79.25 -95.00  60.00   60
 24  ω     81.00 115.00   0.50    5.00    --   79.25 126.00 -90.00   68
 25  ω     44.00  69.00   0.50    5.00    --   79.25 -95.00 120.00   50
 26  ω     80.00 128.00   0.50    5.00    --   79.25  30.00 150.00   96
 27  ω     40.00  76.00   0.50    5.00    --   79.25 -95.00 -90.00   72
 28  ω    -95.00 -69.00   0.50    5.00    --  -79.25 112.00 171.96   52
 29  ω    -71.00 -34.00   0.50    5.00    --  -79.25 113.00  -4.53   74
 30  ω     36.00  61.00   0.50    5.00    --   82.00 -53.00  -6.57   50
 31  ω     48.00 107.00   0.50    5.00    --   83.00  19.00 -17.52  118
 32  ω     90.00 128.00   0.50    5.00    --   83.00  21.00-137.65   76
 33  ω     48.00  99.00   0.50    5.00    --   83.00  19.00 112.46  102
 34  ω     91.00 116.00   0.50    5.00    --   83.00-130.00  52.47   50
 35  ω     41.00  75.00   0.50    5.00    --   83.00 -62.00 122.13   68
 36  ω     55.00  81.00   0.50    5.00    --   83.00-130.00  52.47   52
 37  ω     66.00 100.00   0.50    5.00    --   83.00  23.00  20.41   68
 38  ω     62.00  93.00   0.50    5.00    --   83.00 -96.00  26.11   62
 39  ω     68.00 123.00   0.50    5.00    --   83.00-141.00-153.48  110
 40  ω     57.00 110.00   0.50    5.00    --   83.00-119.00-149.96  106
 41  ω     48.00 110.00   0.50    5.00    --   83.00   7.00  78.43  124
 42  ω     55.00  90.00   0.50    5.00    --   83.00-114.00 -22.25   70
 43  ω     45.00  73.00   0.50    5.00    --   83.00 -70.00 -46.94   56
 44  ω     44.00 120.00   0.50    5.00    --   83.00   0.00 178.79  152
 45  ω     91.00 118.00   0.50    5.00    --   83.00-154.00-161.91   54
 46  ω     59.00  85.00   0.50    5.00    --   83.00-154.00-161.91   52
 47  ω     43.00  77.00   0.50    5.00    --   83.00 -70.00  54.28   68
 48  ω     86.00 111.00   0.50    5.00    --   83.00  77.00 107.71   50
 49  ω     71.00 131.00   0.50    5.00    --   83.00-158.00  59.65  120
 50  ω     93.00 118.00   0.50    5.00    --   83.00  23.00-112.72   50
 51  ω     57.00 127.00   0.50    5.00    --   83.00  20.00-171.32  140
 52  ω     39.00  68.00   0.50    5.00    --   83.00 -57.00 172.14   58
 53  ω     44.00  70.00   0.50    5.00    --   83.00 -59.00 135.39   52
 54  ω     78.00 115.00   0.50    5.00    --   83.00  21.00 -86.87   74
 55  ω     46.00  73.00   0.50    5.00    --   83.00 -76.00-140.00   54
 56  ω     61.00 122.00   0.50    5.00    --   83.00-140.00  -8.88  122
 57  ω     87.00 121.00   0.50    5.00    --   83.00-137.00  62.72   68
 58  ω     39.00 109.00   0.50    5.00    --   83.00-115.00 117.78  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13072
_reflns_number_total             14455
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         14455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.061
_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)+(0.0574P)²+3.5852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1187
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5460(11)
 0.4540(11)
2. 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
3. Others
 Sof(Cl1)=Sof(Cl2)=Sof(C100)=Sof(H10A)=Sof(H10B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C100(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C3(H3), C6(H6), C16(H16), C12(H12), C193(H193), C2(H2), C11(H11),
 C195(H195), C145(H145), C93(H93), C7(H7), C143(H143), C146(H146), C142(H142),
 C95(H95)
4.c Idealised Me refined as rotating group:
 C199(H19A,H19B,H19C), C197(H19D,H19E,H19F), C97(H97A,H97B,H97C), C198(H19G,
 H19H,H19I), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C)
;
_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 0.49121(3) 0.70238(3) 0.76154(2) 0.01421(13) Uani 1 1 d . . . . .
Cl1 Cl 0.59842(7) 0.91603(7) 0.87129(3) 0.0350(2) Uani 0.901(3) 1 d . . P A 1
Cl2 Cl 0.71427(8) 0.79998(8) 0.95535(3) 0.0446(3) Uani 0.901(3) 1 d . . P A 1
N23 N 0.42181(17) 0.66827(18) 0.81805(6) 0.0165(4) Uani 1 1 d . . . . .
N21 N 0.56913(17) 0.72191(18) 0.70647(7) 0.0161(4) Uani 1 1 d . . . . .
N24 N 0.40755(17) 0.83650(18) 0.75287(6) 0.0157(4) Uani 1 1 d . . . . .
N22 N 0.57917(17) 0.57158(18) 0.76350(6) 0.0166(4) Uani 1 1 d . . . . .
N14 N 0.29678(17) 0.83180(18) 0.82347(6) 0.0167(4) Uani 1 1 d . . . . .
N148 N -0.1204(2) 1.0606(2) 0.96366(8) 0.0301(5) Uani 1 1 d . . . . .
C4 C 0.6491(2) 0.6409(2) 0.69407(8) 0.0165(5) Uani 1 1 d . . . . .
C17 C 0.3313(2) 1.0013(2) 0.72146(8) 0.0174(5) Uani 1 1 d . . . . .
H17 H 0.316675 1.062799 0.700590 0.021 Uiso 1 1 calc R . . . .
C15 C 0.3275(2) 0.8819(2) 0.78196(8) 0.0162(5) Uani 1 1 d . . . . .
C5 C 0.6543(2) 0.5517(2) 0.72759(8) 0.0168(5) Uani 1 1 d . . . . .
C3 C 0.6959(2) 0.6700(2) 0.64978(8) 0.0178(5) Uani 1 1 d . . . . .
H3 H 0.754008 0.628897 0.633102 0.021 Uiso 1 1 calc R . . . .
C18 C 0.4118(2) 0.9099(2) 0.71422(8) 0.0159(5) Uani 1 1 d . . . . .
C91 C 0.5289(2) 0.3863(2) 0.86856(8) 0.0190(5) Uani 1 1 d . . . . .
C19 C 0.4829(2) 0.8935(2) 0.67505(8) 0.0161(5) Uani 1 1 d . . . . .
C10 C 0.4411(2) 0.5718(2) 0.84559(8) 0.0170(5) Uani 1 1 d . . . . .
C192 C 0.4051(2) 0.9417(2) 0.59142(8) 0.0185(5) Uani 1 1 d . . . . .
C6 C 0.7102(2) 0.4452(2) 0.73472(8) 0.0190(5) Uani 1 1 d . . . . .
H6 H 0.766949 0.410880 0.715072 0.023 Uiso 1 1 calc R . . . .
C16 C 0.2788(2) 0.9848(2) 0.76375(8) 0.0176(5) Uani 1 1 d . . . . .
H16 H 0.221722 1.032109 0.778011 0.021 Uiso 1 1 calc R . . . .
C141 C 0.2094(2) 0.8883(2) 0.85186(8) 0.0168(5) Uani 1 1 d . . . . .
C1 C 0.5608(2) 0.8012(2) 0.67160(8) 0.0164(5) Uani 1 1 d . . . . .
C12 C 0.3045(2) 0.6777(2) 0.88263(8) 0.0194(5) Uani 1 1 d . . . . .
H12 H 0.248396 0.705024 0.904339 0.023 Uiso 1 1 calc R . . . .
C8 C 0.5841(2) 0.4820(2) 0.79362(8) 0.0173(5) Uani 1 1 d . . . . .
C193 C 0.4000(2) 1.0143(2) 0.55260(8) 0.0213(5) Uani 1 1 d . . . . .
H193 H 0.354768 0.992833 0.523718 0.026 Uiso 1 1 calc R . . . .
C2 C 0.6410(2) 0.7690(2) 0.63563(8) 0.0177(5) Uani 1 1 d . . . . .
H2 H 0.653977 0.808698 0.607201 0.021 Uiso 1 1 calc R . . . .
C144 C 0.0434(2) 0.9830(2) 0.90940(8) 0.0195(5) Uani 1 1 d . . . . .
C11 C 0.3675(2) 0.5794(2) 0.88552(8) 0.0190(5) Uani 1 1 d . . . . .
H11 H 0.363064 0.525268 0.909950 0.023 Uiso 1 1 calc R . . . .
C196 C 0.5317(2) 1.0774(2) 0.63729(8) 0.0186(5) Uani 1 1 d . . . . .
C147 C -0.0466(2) 1.0277(2) 0.93993(8) 0.0224(5) Uani 1 1 d . . . . .
C13 C 0.3399(2) 0.7310(2) 0.84039(8) 0.0172(5) Uani 1 1 d . . . . .
C195 C 0.5240(2) 1.1472(2) 0.59744(8) 0.0205(5) Uani 1 1 d . . . . .
H195 H 0.564331 1.217323 0.599503 0.025 Uiso 1 1 calc R . . . .
C96 C 0.6002(2) 0.3982(2) 0.91242(9) 0.0234(5) Uani 1 1 d . . . . .
C145 C 0.0003(2) 0.9326(2) 0.86659(8) 0.0209(5) Uani 1 1 d . . . . .
H145 H -0.086227 0.930855 0.857318 0.025 Uiso 1 1 calc R . . . .
C9 C 0.5176(2) 0.4825(2) 0.83471(8) 0.0171(5) Uani 1 1 d . . . . .
C92 C 0.4683(2) 0.2860(2) 0.85754(9) 0.0221(5) Uani 1 1 d . . . . .
C194 C 0.4587(2) 1.1165(2) 0.55474(8) 0.0223(5) Uani 1 1 d . . . . .
C191 C 0.4725(2) 0.9739(2) 0.63420(8) 0.0167(5) Uani 1 1 d . . . . .
C93 C 0.4769(2) 0.1998(2) 0.89109(10) 0.0270(6) Uani 1 1 d . . . . .
H93 H 0.435505 0.131642 0.883652 0.032 Uiso 1 1 calc R . . . .
C7 C 0.6663(2) 0.4015(2) 0.77553(8) 0.0186(5) Uani 1 1 d . . . . .
H7 H 0.686675 0.331047 0.789162 0.022 Uiso 1 1 calc R . . . .
C143 C 0.1697(2) 0.9886(2) 0.92293(8) 0.0235(5) Uani 1 1 d . . . . .
H143 H 0.198560 1.024803 0.951718 0.028 Uiso 1 1 calc R . . . .
C94 C 0.5442(2) 0.2113(2) 0.93489(10) 0.0283(6) Uani 1 1 d . . . . .
C146 C 0.0841(2) 0.8849(2) 0.83763(8) 0.0197(5) Uani 1 1 d . . . . .
H146 H 0.055711 0.850293 0.808393 0.024 Uiso 1 1 calc R . . . .
C199 C 0.6058(2) 1.1152(2) 0.68221(9) 0.0244(5) Uani 1 1 d . . . . .
H19A H 0.672741 1.062011 0.690441 0.037 Uiso 1 1 calc GR . . . .
H19B H 0.551160 1.119652 0.708457 0.037 Uiso 1 1 calc GR . . . .
H19C H 0.641583 1.188586 0.676856 0.037 Uiso 1 1 calc GR . . . .
C197 C 0.3370(2) 0.8324(2) 0.58716(9) 0.0250(6) Uani 1 1 d . . . . .
H19D H 0.279850 0.832834 0.558322 0.037 Uiso 1 1 calc GR . . . .
H19E H 0.289933 0.821459 0.615276 0.037 Uiso 1 1 calc GR . . . .
H19F H 0.397112 0.771871 0.585127 0.037 Uiso 1 1 calc GR . . . .
C142 C 0.2533(2) 0.9404(2) 0.89383(8) 0.0205(5) Uani 1 1 d . . . . .
H142 H 0.339959 0.943057 0.902658 0.025 Uiso 1 1 calc R . . . .
C97 C 0.3926(2) 0.2684(2) 0.81060(10) 0.0288(6) Uani 1 1 d . . . . .
H97A H 0.355703 0.339050 0.799558 0.043 Uiso 1 1 calc GR . . . .
H97B H 0.326486 0.214393 0.815017 0.043 Uiso 1 1 calc GR . . . .
H97C H 0.446570 0.240171 0.786799 0.043 Uiso 1 1 calc GR . . . .
C95 C 0.6057(2) 0.3103(3) 0.94471(9) 0.0279(6) Uani 1 1 d . . . . .
H95 H 0.653094 0.318653 0.974415 0.034 Uiso 1 1 calc R . . . .
C198 C 0.4479(3) 1.1959(3) 0.51317(9) 0.0293(6) Uani 1 1 d . . . . .
H19G H 0.428294 1.154469 0.483519 0.044 Uiso 1 1 calc GR . . . .
H19H H 0.526872 1.235348 0.511289 0.044 Uiso 1 1 calc GR . . . .
H19I H 0.381669 1.249709 0.517667 0.044 Uiso 1 1 calc GR . . . .
C98 C 0.5517(3) 0.1178(3) 0.97063(11) 0.0392(7) Uani 1 1 d . . . . .
H98A H 0.472048 0.078529 0.969311 0.059 Uiso 1 1 calc GR . . . .
H98B H 0.570569 0.148029 1.002783 0.059 Uiso 1 1 calc GR . . . .
H98C H 0.617526 0.066108 0.963044 0.059 Uiso 1 1 calc GR . . . .
C99 C 0.6720(3) 0.5028(3) 0.92481(9) 0.0312(6) Uani 1 1 d . . . . .
H99A H 0.695069 0.538638 0.895420 0.047 Uiso 1 1 calc GR . . . .
H99B H 0.747388 0.484292 0.944954 0.047 Uiso 1 1 calc GR . . . .
H99C H 0.620432 0.553480 0.942110 0.047 Uiso 1 1 calc GR . . . .
C100 C 0.6296(3) 0.7873(3) 0.89900(13) 0.0376(8) Uani 0.901(3) 1 d . . P A 1
H10A H 0.677528 0.740686 0.877890 0.045 Uiso 0.901(3) 1 calc R . P A 1
H10B H 0.550025 0.748934 0.903223 0.045 Uiso 0.901(3) 1 calc R . P A 1


_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 N23 1.8518(19) . ?
Ni1 N21 1.8310(19) . ?
Ni1 N24 1.857(2) . ?
Ni1 N22 1.837(2) . ?
Cl1 C100 1.756(4) . ?
Cl2 C100 1.772(3) . ?
N23 C10 1.401(3) . ?
N23 C13 1.353(3) . ?
N21 C4 1.365(3) . ?
N21 C1 1.366(3) . ?
N24 C15 1.349(3) . ?
N24 C18 1.403(3) . ?
N22 C5 1.363(3) . ?
N22 C8 1.369(3) . ?
N14 C15 1.376(3) . ?
N14 C141 1.450(3) . ?
N14 C13 1.372(3) . ?
N148 C147 1.148(3) . ?
C4 C5 1.426(3) . ?
C4 C3 1.421(3) . ?
C17 C18 1.426(3) . ?
C17 C16 1.369(3) . ?
C15 C16 1.425(3) . ?
C5 C6 1.425(4) . ?
C3 C2 1.375(4) . ?
C18 C19 1.402(3) . ?
C91 C96 1.409(3) . ?
C91 C9 1.498(3) . ?
C91 C92 1.396(4) . ?
C19 C1 1.401(3) . ?
C19 C191 1.498(3) . ?
C10 C11 1.426(3) . ?
C10 C9 1.403(3) . ?
C192 C193 1.395(3) . ?
C192 C191 1.410(3) . ?
C192 C197 1.507(4) . ?
C6 C7 1.378(3) . ?
C141 C146 1.381(3) . ?
C141 C142 1.385(3) . ?
C1 C2 1.433(3) . ?
C12 C11 1.364(4) . ?
C12 C13 1.426(3) . ?
C8 C9 1.405(3) . ?
C8 C7 1.432(3) . ?
C193 C194 1.383(4) . ?
C144 C147 1.448(3) . ?
C144 C145 1.395(3) . ?
C144 C143 1.388(4) . ?
C196 C195 1.396(3) . ?
C196 C191 1.400(4) . ?
C196 C199 1.511(3) . ?
C195 C194 1.393(4) . ?
C96 C95 1.392(4) . ?
C96 C99 1.505(4) . ?
C145 C146 1.386(3) . ?
C92 C93 1.400(4) . ?
C92 C97 1.512(4) . ?
C194 C198 1.507(3) . ?
C93 C94 1.387(4) . ?
C143 C142 1.390(3) . ?
C94 C95 1.381(4) . ?
C94 C98 1.506(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N23 Ni1 N24 94.63(9) . . ?
N21 Ni1 N23 173.78(9) . . ?
N21 Ni1 N24 91.59(9) . . ?
N21 Ni1 N22 82.28(9) . . ?
N22 Ni1 N23 91.50(9) . . ?
N22 Ni1 N24 173.77(8) . . ?
C10 N23 Ni1 127.13(16) . . ?
C13 N23 Ni1 126.52(17) . . ?
C13 N23 C10 106.33(19) . . ?
C4 N21 Ni1 117.64(16) . . ?
C4 N21 C1 108.96(19) . . ?
C1 N21 Ni1 133.31(17) . . ?
C15 N24 Ni1 126.90(16) . . ?
C15 N24 C18 105.9(2) . . ?
C18 N24 Ni1 127.22(16) . . ?
C5 N22 Ni1 117.61(16) . . ?
C5 N22 C8 108.8(2) . . ?
C8 N22 Ni1 133.58(16) . . ?
C15 N14 C141 118.0(2) . . ?
C13 N14 C15 125.8(2) . . ?
C13 N14 C141 116.26(19) . . ?
N21 C4 C5 111.3(2) . . ?
N21 C4 C3 108.7(2) . . ?
C3 C4 C5 139.9(2) . . ?
C16 C17 C18 108.0(2) . . ?
N24 C15 N14 122.8(2) . . ?
N24 C15 C16 111.8(2) . . ?
N14 C15 C16 125.4(2) . . ?
N22 C5 C4 111.2(2) . . ?
N22 C5 C6 108.9(2) . . ?
C6 C5 C4 139.9(2) . . ?
C2 C3 C4 107.0(2) . . ?
N24 C18 C17 108.63(19) . . ?
C19 C18 N24 124.8(2) . . ?
C19 C18 C17 126.6(2) . . ?
C96 C91 C9 119.3(2) . . ?
C92 C91 C96 119.8(2) . . ?
C92 C91 C9 120.9(2) . . ?
C18 C19 C191 119.8(2) . . ?
C1 C19 C18 122.2(2) . . ?
C1 C19 C191 118.0(2) . . ?
N23 C10 C11 108.2(2) . . ?
N23 C10 C9 125.4(2) . . ?
C9 C10 C11 126.3(2) . . ?
C193 C192 C191 118.7(2) . . ?
C193 C192 C197 119.7(2) . . ?
C191 C192 C197 121.6(2) . . ?
C7 C6 C5 107.0(2) . . ?
C17 C16 C15 105.8(2) . . ?
C146 C141 N14 119.4(2) . . ?
C146 C141 C142 121.5(2) . . ?
C142 C141 N14 119.0(2) . . ?
N21 C1 C19 120.8(2) . . ?
N21 C1 C2 107.8(2) . . ?
C19 C1 C2 131.4(2) . . ?
C11 C12 C13 106.0(2) . . ?
N22 C8 C9 120.4(2) . . ?
N22 C8 C7 108.1(2) . . ?
C9 C8 C7 131.6(2) . . ?
C194 C193 C192 122.2(2) . . ?
C3 C2 C1 107.5(2) . . ?
C145 C144 C147 118.5(2) . . ?
C143 C144 C147 120.6(2) . . ?
C143 C144 C145 120.9(2) . . ?
C12 C11 C10 108.3(2) . . ?
C195 C196 C191 119.1(2) . . ?
C195 C196 C199 118.8(2) . . ?
C191 C196 C199 122.0(2) . . ?
N148 C147 C144 177.9(3) . . ?
N23 C13 N14 123.3(2) . . ?
N23 C13 C12 111.1(2) . . ?
N14 C13 C12 125.5(2) . . ?
C194 C195 C196 121.7(2) . . ?
C91 C96 C99 121.6(2) . . ?
C95 C96 C91 119.0(3) . . ?
C95 C96 C99 119.3(2) . . ?
C146 C145 C144 119.7(2) . . ?
C10 C9 C91 118.4(2) . . ?
C10 C9 C8 121.9(2) . . ?
C8 C9 C91 119.7(2) . . ?
C91 C92 C93 119.1(2) . . ?
C91 C92 C97 121.8(2) . . ?
C93 C92 C97 119.1(2) . . ?
C193 C194 C195 118.2(2) . . ?
C193 C194 C198 121.6(2) . . ?
C195 C194 C198 120.1(3) . . ?
C192 C191 C19 118.6(2) . . ?
C196 C191 C19 121.4(2) . . ?
C196 C191 C192 120.0(2) . . ?
C94 C93 C92 121.7(3) . . ?
C6 C7 C8 107.4(2) . . ?
C144 C143 C142 119.2(2) . . ?
C93 C94 C98 120.9(3) . . ?
C95 C94 C93 118.3(2) . . ?
C95 C94 C98 120.8(3) . . ?
C141 C146 C145 119.1(2) . . ?
C141 C142 C143 119.6(2) . . ?
C94 C95 C96 122.0(2) . . ?
Cl1 C100 Cl2 112.8(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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5460(11)
2 0.4540(11)

_twin_special_details            
;
Component 2 rotated by 1.0957° 
around [-0.16 0.99 0.00] (reciprocal) or [-0.19 0.98 -0.01] (direct)
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_skno2monomeros
_database_code_depnum_ccdc_archive 'CCDC 2217094'
loop_
_audit_author_name
_audit_author_address
'Sebastian Koniarz'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2023-01-28 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_audit_creation_date             2023-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C42 H34 N6 Ni O2)'
_chemical_formula_sum            'C84 H68 N12 Ni2 O4'
_chemical_formula_weight         1426.92
_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 0.0181 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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.1510(2)
_cell_length_b                   16.00250(10)
_cell_length_c                   53.1618(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13740.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    39430
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.5580
_cell_measurement_theta_min      2.4670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.42a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 34 0.0678
-1 0 -34 0.0585
2 -4 32 0.0658
-1 -7 25 0.0602
5 -5 26 0.0629
8 -6 9 0.0600
10 0 11 0.0478
-6 -9 -7 0.0416
-6 7 14 0.0509
-8 3 21 0.0590
1 -3 -33 0.0600
-4 -7 22 0.0578
0 1 -34 0.0613
-1 -10 -7 0.0446
6 -7 -14 0.0555
2 -9 -13 0.0479
-3 8 21 0.0573
2 -8 -21 0.0474
-7 -2 24 0.0588
-2 0 -1 0.0266
-1 2 0 0.0291
2 1 1 0.0425
-7 5 -19 0.0369
7 7 11 0.0383
5 8 14 0.0327
7 6 -15 0.0582

_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            77661
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.898
_diffrn_reflns_theta_min         3.202
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00  65.00   0.50    2.84    --   59.59 -95.00-150.00   80
  2  ω     10.00  35.00   0.50    2.84    --   59.59 -30.00   0.00   50
  3  ω     67.00 104.00   0.50    2.84    --   59.59  30.00-180.00   74
  4  ω     11.00  37.00   0.50    2.84    --   59.59 -30.00 -60.00   52
  5  ω     10.00  35.00   0.50    2.84    --   59.59 -30.00 -30.00   50
  6  ω   -119.00 -93.00   0.50    2.84    --  -74.77-126.00 -30.00   52
  7  ω   -118.00 -93.00   0.50    2.84    --  -74.77-126.00-180.00   50
  8  ω   -103.00 -75.00   0.50    2.84    --  -74.77-126.00 120.00   56
  9  ω     76.00 102.00   0.50    2.84    --   79.25-126.00-120.00   52
 10  ω     48.00  78.00   0.50    2.84    --   83.00   0.00   6.72   60
 11  ω     75.00 104.00   0.50    2.84    --   83.00-110.00 107.35   58
 12  ω     38.00  68.00   0.50    2.84    --   83.00-115.00  -3.87   60
 13  ω     90.00 117.00   0.50    2.84    --   83.00   8.00 117.75   54
 14  ω     97.00 123.00   0.50    2.84    --   83.00   0.00   6.72   52
 15  ω     47.00  82.00   0.50    2.84    --   83.00   8.00 117.75   70
 16  ω     40.00  68.00   0.50    2.84    --   83.00 -59.00 105.08   56
 17  ω     91.00 122.00   0.50    2.84    --   83.00  91.00 -87.65   62
 18  ω     38.00  99.00   0.50    2.84    --   83.00-112.00 -93.92  122
 19  ω     43.00  76.00   0.50    2.84    --   83.00 -94.00  -2.34   66
 20  ω     71.00 104.00   0.50    2.84    --   83.00   8.00-155.41   66
 21  ω     46.00 120.00   0.50    2.84    --   83.00-166.00-119.24  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12986
_reflns_number_total             14158
_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 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         14158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.197
_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)+(0.0207P)²+20.7298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1242
_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:
 C246(H246), C245(H245), C142(H142), C2AA(H2AA), C7(H7), C57(H57), C12(H12),
 C56(H56), C11(H11), C242(H242), C6(H6), C5AA(H5AA), C143(H143), C243(H243),
 C1AA(H1AA), C93(H93), C145(H145), C6AA(H6AA), C146(H146), C65(H65), C2(H2),
 C17(H17), C52(H52), C3(H3), C193(H193), C16(H16), C53(H53), C195(H195),
 C63(H63), C95(H95), C73(H73), C75(H75)
2.b Idealised Me refined as rotating group:
 C97(H97A,H97B,H97C), C69(H69A,H69B,H69C), C197(H19A,H19B,H19C), C198(H19D,
 H19E,H19F), C199(H19G,H19H,H19I), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C77(H77A,H77B,H77C), C99(H99A,H99B,H99C), C98(H98A,H98B,H98C), C79(H79A,H79B,
 H79C), C78(H78A,H78B,H78C)
;
_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 0.38687(3) 0.26558(3) 0.38749(2) 0.02806(11) Uani 1 1 d . . . . .
Ni2 Ni 0.61012(3) 0.57775(3) 0.36268(2) 0.02791(11) Uani 1 1 d . . . . .
O2 O 0.38467(15) 0.85703(12) 0.38545(4) 0.0493(5) Uani 1 1 d . . . . .
N004 N 0.59882(13) 0.65094(13) 0.33581(4) 0.0290(4) Uani 1 1 d . . . . .
N005 N 0.64981(13) 0.65883(13) 0.38455(4) 0.0292(4) Uani 1 1 d . . . . .
N23 N 0.35218(13) 0.34783(13) 0.36552(4) 0.0281(4) Uani 1 1 d . . . . .
O1 O 0.29261(14) 0.84544(13) 0.41502(4) 0.0513(6) Uani 1 1 d . . . . .
N22 N 0.37186(13) 0.18449(13) 0.36350(4) 0.0288(4) Uani 1 1 d . . . . .
N009 N 0.57170(13) 0.48960(13) 0.34392(4) 0.0299(5) Uani 1 1 d . . . . .
N24 N 0.40371(14) 0.33844(13) 0.41417(4) 0.0312(5) Uani 1 1 d . . . . .
N14 N 0.36945(14) 0.46511(13) 0.39290(4) 0.0310(5) Uani 1 1 d . . . . .
N21 N 0.41770(14) 0.17571(13) 0.40672(4) 0.0318(5) Uani 1 1 d . . . . .
N00D N 0.61609(14) 0.49649(13) 0.38695(4) 0.0309(5) Uani 1 1 d . . . . .
N147 N 0.34098(16) 0.81581(14) 0.39979(5) 0.0392(6) Uani 1 1 d . . . . .
O4 O 0.70842(15) 1.15677(14) 0.33290(5) 0.0570(6) Uani 1 1 d . . . . .
N65 N 0.64183(14) 0.77592(13) 0.35667(4) 0.0306(5) Uani 1 1 d . . . . .
O3 O 0.62804(18) 1.16881(14) 0.36544(5) 0.0659(7) Uani 1 1 d . . . . .
N247 N 0.66602(17) 1.12723(16) 0.34977(5) 0.0459(6) Uani 1 1 d . . . . .
C59 C 0.55087(16) 0.48148(17) 0.31909(5) 0.0304(5) Uani 1 1 d . . . . .
C8 C 0.34060(16) 0.18536(16) 0.33955(5) 0.0301(5) Uani 1 1 d . . . . .
C7AA C 0.67685(16) 0.64637(16) 0.40936(5) 0.0310(5) Uani 1 1 d . . . . .
C3AA C 0.61406(16) 0.73367(16) 0.33575(5) 0.0286(5) Uani 1 1 d . . . . .
C141 C 0.36130(16) 0.55507(15) 0.39517(5) 0.0294(5) Uani 1 1 d . . . . .
C241 C 0.64947(17) 0.86574(15) 0.35489(5) 0.0302(5) Uani 1 1 d . . . . .
C55 C 0.56658(16) 0.41350(16) 0.35518(5) 0.0317(5) Uani 1 1 d . . . . .
C10 C 0.32467(16) 0.33688(16) 0.34070(5) 0.0301(5) Uani 1 1 d . . . . .
C60 C 0.55310(16) 0.55040(17) 0.30303(5) 0.0303(5) Uani 1 1 d . . . . .
C18 C 0.42926(18) 0.31779(17) 0.43859(5) 0.0346(6) Uani 1 1 d . . . . .
C9 C 0.31665(15) 0.26074(16) 0.32834(5) 0.0292(5) Uani 1 1 d . . . . .
C61 C 0.53412(17) 0.53681(17) 0.27576(5) 0.0317(5) Uani 1 1 d . . . . .
C4 C 0.41247(17) 0.09894(16) 0.39608(5) 0.0317(6) Uani 1 1 d . . . . .
C0AA C 0.57418(16) 0.63030(17) 0.31129(4) 0.0301(5) Uani 1 1 d . . . . .
C246 C 0.71587(17) 0.90080(17) 0.34216(5) 0.0339(6) Uani 1 1 d . . . . .
H246 H 0.757277 0.866207 0.334908 0.041 Uiso 1 1 calc R . . . .
C1 C 0.43595(17) 0.16698(17) 0.43169(5) 0.0331(6) Uani 1 1 d . . . . .
C13 C 0.34973(16) 0.43000(16) 0.37006(5) 0.0298(5) Uani 1 1 d . . . . .
C245 C 0.72102(17) 0.98721(17) 0.34016(5) 0.0361(6) Uani 1 1 d . . . . .
H245 H 0.764729 1.012700 0.330986 0.043 Uiso 1 1 calc R . . . .
C54 C 0.59273(17) 0.41841(16) 0.38085(5) 0.0318(5) Uani 1 1 d . . . . .
C142 C 0.29690(17) 0.58883(17) 0.40877(5) 0.0338(6) Uani 1 1 d . . . . .
H142 H 0.257371 0.553672 0.416715 0.041 Uiso 1 1 calc R . . . .
C2AA C 0.59881(16) 0.76947(17) 0.31178(5) 0.0331(6) Uani 1 1 d . . . . .
H2AA H 0.604305 0.826558 0.307175 0.040 Uiso 1 1 calc R . . . .
C7 C 0.33768(17) 0.10097(17) 0.33096(5) 0.0354(6) Uani 1 1 d . . . . .
H7 H 0.319564 0.082798 0.314867 0.043 Uiso 1 1 calc R . . . .
C5 C 0.38639(16) 0.10414(16) 0.37043(5) 0.0313(5) Uani 1 1 d . . . . .
C57 C 0.53071(17) 0.39567(17) 0.31482(5) 0.0350(6) Uani 1 1 d . . . . .
H57 H 0.513258 0.371826 0.299333 0.042 Uiso 1 1 calc R . . . .
C15 C 0.39530(18) 0.42166(16) 0.41373(5) 0.0333(6) Uani 1 1 d . . . . .
C91 C 0.27676(16) 0.26045(16) 0.30283(5) 0.0307(5) Uani 1 1 d . . . . .
C92 C 0.32323(17) 0.24670(16) 0.28097(5) 0.0327(6) Uani 1 1 d . . . . .
C70 C 0.67521(17) 0.57003(16) 0.42217(5) 0.0314(5) Uani 1 1 d . . . . .
C51 C 0.64425(17) 0.49692(16) 0.41122(5) 0.0316(5) Uani 1 1 d . . . . .
C12 C 0.32176(17) 0.47544(16) 0.34860(5) 0.0333(6) Uani 1 1 d . . . . .
H12 H 0.315513 0.534268 0.347137 0.040 Uiso 1 1 calc R . . . .
C56 C 0.54122(17) 0.35382(17) 0.33725(5) 0.0334(6) Uani 1 1 d . . . . .
H56 H 0.532946 0.295806 0.340090 0.040 Uiso 1 1 calc R . . . .
C11 C 0.30588(17) 0.41694(17) 0.33065(5) 0.0338(6) Uani 1 1 d . . . . .
H11 H 0.285654 0.427795 0.314190 0.041 Uiso 1 1 calc R . . . .
C66 C 0.59843(17) 0.51419(17) 0.25934(5) 0.0346(6) Uani 1 1 d . . . . .
C242 C 0.58851(17) 0.91506(17) 0.36611(5) 0.0330(6) Uani 1 1 d . . . . .
H242 H 0.542919 0.889969 0.374506 0.040 Uiso 1 1 calc R . . . .
C6 C 0.36578(17) 0.05045(17) 0.35014(5) 0.0354(6) Uani 1 1 d . . . . .
H6 H 0.370432 -0.008722 0.349831 0.042 Uiso 1 1 calc R . . . .
C5AA C 0.69535(18) 0.78295(17) 0.40048(5) 0.0356(6) Uani 1 1 d . . . . .
H5AA H 0.708760 0.840658 0.401484 0.043 Uiso 1 1 calc R . . . .
C143 C 0.29072(18) 0.67546(17) 0.41067(5) 0.0351(6) Uani 1 1 d . . . . .
H143 H 0.247477 0.700444 0.420169 0.042 Uiso 1 1 calc R . . . .
C144 C 0.34833(17) 0.72399(16) 0.39855(5) 0.0320(6) Uani 1 1 d . . . . .
C19 C 0.44207(17) 0.23703(17) 0.44739(5) 0.0347(6) Uani 1 1 d . . . . .
C4AA C 0.66085(16) 0.74024(16) 0.37960(5) 0.0303(5) Uani 1 1 d . . . . .
C71 C 0.71091(18) 0.56421(16) 0.44810(5) 0.0346(6) Uani 1 1 d . . . . .
C243 C 0.59564(18) 1.00167(17) 0.36480(5) 0.0357(6) Uani 1 1 d . . . . .
H243 H 0.556033 1.036787 0.372719 0.043 Uiso 1 1 calc R . . . .
C1AA C 0.57466(16) 0.70497(17) 0.29675(5) 0.0330(6) Uani 1 1 d . . . . .
H1AA H 0.560515 0.709147 0.279451 0.040 Uiso 1 1 calc R . . . .
C62 C 0.45286(17) 0.54419(19) 0.26689(5) 0.0376(6) Uani 1 1 d . . . . .
C93 C 0.28247(19) 0.24880(18) 0.25771(5) 0.0400(7) Uani 1 1 d . . . . .
H93 H 0.313550 0.238777 0.242840 0.048 Uiso 1 1 calc R . . . .
C145 C 0.41287(18) 0.69049(17) 0.38473(6) 0.0387(6) Uani 1 1 d . . . . .
H145 H 0.451680 0.725635 0.376467 0.046 Uiso 1 1 calc R . . . .
C6AA C 0.70536(18) 0.72431(17) 0.41880(5) 0.0368(6) Uani 1 1 d . . . . .
H6AA H 0.727589 0.733876 0.435090 0.044 Uiso 1 1 calc R . . . .
C192 C 0.39143(19) 0.20504(18) 0.49082(5) 0.0390(6) Uani 1 1 d . . . . .
C146 C 0.41935(17) 0.60476(17) 0.38329(6) 0.0382(6) Uani 1 1 d . . . . .
H146 H 0.463519 0.579920 0.374159 0.046 Uiso 1 1 calc R . . . .
C65 C 0.57928(19) 0.49883(19) 0.23412(5) 0.0411(7) Uani 1 1 d . . . . .
H65 H 0.622304 0.482801 0.222931 0.049 Uiso 1 1 calc R . . . .
C96 C 0.19126(18) 0.27554(19) 0.30106(5) 0.0400(6) Uani 1 1 d . . . . .
C196 C 0.53898(19) 0.22475(18) 0.48449(5) 0.0394(6) Uani 1 1 d . . . . .
C191 C 0.45818(18) 0.22275(16) 0.47497(5) 0.0352(6) Uani 1 1 d . . . . .
C2 C 0.44335(18) 0.07961(17) 0.43678(5) 0.0382(6) Uani 1 1 d . . . . .
H2 H 0.456176 0.055127 0.452583 0.046 Uiso 1 1 calc R . . . .
C94 C 0.1986(2) 0.2649(2) 0.25561(6) 0.0449(7) Uani 1 1 d . . . . .
C17 C 0.4378(2) 0.39329(17) 0.45248(5) 0.0406(7) Uani 1 1 d . . . . .
H17 H 0.455384 0.397635 0.469480 0.049 Uiso 1 1 calc R . . . .
C244 C 0.66119(18) 1.03522(17) 0.35179(5) 0.0349(6) Uani 1 1 d . . . . .
C52 C 0.63728(18) 0.41420(17) 0.42072(5) 0.0369(6) Uani 1 1 d . . . . .
H52 H 0.652144 0.396159 0.437136 0.044 Uiso 1 1 calc R . . . .
C3 C 0.42861(18) 0.03733(17) 0.41474(5) 0.0367(6) Uani 1 1 d . . . . .
H3 H 0.429089 -0.021525 0.412416 0.044 Uiso 1 1 calc R . . . .
C64 C 0.4993(2) 0.5063(2) 0.22499(5) 0.0434(7) Uani 1 1 d . . . . .
C194 C 0.4861(2) 0.18995(18) 0.52606(5) 0.0419(7) Uani 1 1 d . . . . .
C193 C 0.4068(2) 0.18804(18) 0.51618(5) 0.0414(7) Uani 1 1 d . . . . .
H193 H 0.361681 0.174822 0.526929 0.050 Uiso 1 1 calc R . . . .
C72 C 0.6620(2) 0.57743(18) 0.46931(5) 0.0398(7) Uani 1 1 d . . . . .
C16 C 0.41659(19) 0.45817(18) 0.43727(5) 0.0392(6) Uani 1 1 d . . . . .
H16 H 0.416064 0.515860 0.441482 0.047 Uiso 1 1 calc R . . . .
C53 C 0.60504(18) 0.36473(17) 0.40182(5) 0.0359(6) Uani 1 1 d . . . . .
H53 H 0.593437 0.306593 0.402659 0.043 Uiso 1 1 calc R . . . .
C97 C 0.41519(17) 0.23074(19) 0.28139(5) 0.0401(6) Uani 1 1 d . . . . .
H97A H 0.435926 0.237018 0.298611 0.060 Uiso 1 1 calc GR . . . .
H97B H 0.443110 0.270974 0.270380 0.060 Uiso 1 1 calc GR . . . .
H97C H 0.426319 0.173866 0.275452 0.060 Uiso 1 1 calc GR . . . .
C195 C 0.5512(2) 0.20923(19) 0.51013(5) 0.0425(7) Uani 1 1 d . . . . .
H195 H 0.605711 0.211990 0.516801 0.051 Uiso 1 1 calc R . . . .
C69 C 0.68660(18) 0.5065(2) 0.26831(6) 0.0445(7) Uani 1 1 d . . . . .
H69A H 0.706870 0.561546 0.273578 0.067 Uiso 1 1 calc GR . . . .
H69B H 0.721291 0.485287 0.254603 0.067 Uiso 1 1 calc GR . . . .
H69C H 0.688978 0.467832 0.282571 0.067 Uiso 1 1 calc GR . . . .
C63 C 0.43671(19) 0.5293(2) 0.24157(5) 0.0454(7) Uani 1 1 d . . . . .
H63 H 0.381688 0.534835 0.235475 0.054 Uiso 1 1 calc R . . . .
C95 C 0.15442(19) 0.2786(2) 0.27747(6) 0.0467(7) Uani 1 1 d . . . . .
H95 H 0.096911 0.290451 0.276329 0.056 Uiso 1 1 calc R . . . .
C76 C 0.7938(2) 0.5414(2) 0.45061(6) 0.0488(8) Uani 1 1 d . . . . .
C197 C 0.3033(2) 0.2052(2) 0.48131(6) 0.0466(7) Uani 1 1 d . . . . .
H19A H 0.287375 0.262235 0.476669 0.070 Uiso 1 1 calc GR . . . .
H19B H 0.266328 0.184648 0.494554 0.070 Uiso 1 1 calc GR . . . .
H19C H 0.299050 0.168797 0.466543 0.070 Uiso 1 1 calc GR . . . .
C73 C 0.6985(3) 0.5687(2) 0.49302(5) 0.0527(9) Uani 1 1 d . . . . .
H73 H 0.665820 0.578840 0.507574 0.063 Uiso 1 1 calc R . . . .
C198 C 0.5014(2) 0.1741(2) 0.55383(5) 0.0544(9) Uani 1 1 d . . . . .
H19D H 0.513145 0.227126 0.562308 0.082 Uiso 1 1 calc GR . . . .
H19E H 0.548738 0.136340 0.555793 0.082 Uiso 1 1 calc GR . . . .
H19F H 0.452081 0.148436 0.561327 0.082 Uiso 1 1 calc GR . . . .
C74 C 0.7799(3) 0.5460(2) 0.49598(6) 0.0579(10) Uani 1 1 d . . . . .
C199 C 0.6122(2) 0.2448(2) 0.46815(6) 0.0501(8) Uani 1 1 d . . . . .
H19G H 0.600429 0.227851 0.450793 0.075 Uiso 1 1 calc GR . . . .
H19H H 0.660889 0.214570 0.474305 0.075 Uiso 1 1 calc GR . . . .
H19I H 0.622940 0.305034 0.468672 0.075 Uiso 1 1 calc GR . . . .
C67 C 0.38281(19) 0.5661(2) 0.28455(6) 0.0519(8) Uani 1 1 d . . . . .
H67A H 0.373360 0.519585 0.296202 0.078 Uiso 1 1 calc GR . . . .
H67B H 0.332346 0.576444 0.274801 0.078 Uiso 1 1 calc GR . . . .
H67C H 0.397296 0.616376 0.294097 0.078 Uiso 1 1 calc GR . . . .
C68 C 0.4805(2) 0.4937(3) 0.19741(6) 0.0617(10) Uani 1 1 d . . . . .
H68A H 0.494909 0.544379 0.188058 0.093 Uiso 1 1 calc GR . . . .
H68B H 0.421313 0.481898 0.195307 0.093 Uiso 1 1 calc GR . . . .
H68C H 0.512898 0.446521 0.190994 0.093 Uiso 1 1 calc GR . . . .
C75 C 0.8266(2) 0.5324(2) 0.47484(7) 0.0592(10) Uani 1 1 d . . . . .
H75 H 0.882946 0.516287 0.476684 0.071 Uiso 1 1 calc R . . . .
C77 C 0.5719(2) 0.5972(2) 0.46719(6) 0.0533(8) Uani 1 1 d . . . . .
H77A H 0.562559 0.632551 0.452401 0.080 Uiso 1 1 calc GR . . . .
H77B H 0.553711 0.626937 0.482336 0.080 Uiso 1 1 calc GR . . . .
H77C H 0.540384 0.545250 0.465448 0.080 Uiso 1 1 calc GR . . . .
C99 C 0.13843(19) 0.2855(2) 0.32435(6) 0.0553(9) Uani 1 1 d . . . . .
H99A H 0.152810 0.241983 0.336556 0.083 Uiso 1 1 calc GR . . . .
H99B H 0.079860 0.280425 0.319790 0.083 Uiso 1 1 calc GR . . . .
H99C H 0.148392 0.340631 0.331801 0.083 Uiso 1 1 calc GR . . . .
C98 C 0.1562(2) 0.2655(3) 0.23017(6) 0.0618(10) Uani 1 1 d . . . . .
H98A H 0.125362 0.317859 0.228131 0.093 Uiso 1 1 calc GR . . . .
H98B H 0.117878 0.218188 0.229068 0.093 Uiso 1 1 calc GR . . . .
H98C H 0.197907 0.260970 0.216854 0.093 Uiso 1 1 calc GR . . . .
C79 C 0.8468(2) 0.5278(3) 0.42766(7) 0.0731(12) Uani 1 1 d . . . . .
H79A H 0.818239 0.490163 0.415993 0.110 Uiso 1 1 calc GR . . . .
H79B H 0.899698 0.502812 0.432703 0.110 Uiso 1 1 calc GR . . . .
H79C H 0.857088 0.581476 0.419365 0.110 Uiso 1 1 calc GR . . . .
C78 C 0.8162(3) 0.5354(3) 0.52207(7) 0.0883(16) Uani 1 1 d . . . . .
H78A H 0.787336 0.572358 0.533858 0.133 Uiso 1 1 calc GR . . . .
H78B H 0.875193 0.549664 0.521731 0.133 Uiso 1 1 calc GR . . . .
H78C H 0.809552 0.477229 0.527482 0.133 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 N23 1.847(2) . ?
Ni1 N22 1.836(2) . ?
Ni1 N24 1.856(2) . ?
Ni1 N21 1.833(2) . ?
Ni2 N004 1.856(2) . ?
Ni2 N005 1.856(2) . ?
Ni2 N009 1.836(2) . ?
Ni2 N00D 1.834(2) . ?
O2 N147 1.230(3) . ?
N004 C3AA 1.346(3) . ?
N004 C0AA 1.402(3) . ?
N005 C7AA 1.404(3) . ?
N005 C4AA 1.341(3) . ?
N23 C10 1.403(3) . ?
N23 C13 1.337(3) . ?
O1 N147 1.221(3) . ?
N22 C8 1.370(3) . ?
N22 C5 1.358(3) . ?
N009 C59 1.368(3) . ?
N009 C55 1.359(3) . ?
N24 C18 1.402(3) . ?
N24 C15 1.339(3) . ?
N14 C141 1.451(3) . ?
N14 C13 1.376(3) . ?
N14 C15 1.372(3) . ?
N21 C4 1.355(3) . ?
N21 C1 1.367(3) . ?
N00D C54 1.345(3) . ?
N00D C51 1.368(3) . ?
N147 C144 1.476(3) . ?
O4 N247 1.223(3) . ?
N65 C3AA 1.377(3) . ?
N65 C241 1.446(3) . ?
N65 C4AA 1.381(3) . ?
O3 N247 1.230(4) . ?
N247 C244 1.478(3) . ?
C59 C60 1.395(4) . ?
C59 C57 1.429(4) . ?
C8 C9 1.400(4) . ?
C8 C7 1.426(4) . ?
C7AA C70 1.399(4) . ?
C7AA C6AA 1.421(4) . ?
C3AA C2AA 1.418(3) . ?
C141 C142 1.377(4) . ?
C141 C146 1.382(4) . ?
C241 C246 1.387(4) . ?
C241 C242 1.396(4) . ?
C55 C54 1.431(4) . ?
C55 C56 1.410(4) . ?
C10 C9 1.390(4) . ?
C10 C11 1.421(4) . ?
C60 C61 1.497(3) . ?
C60 C0AA 1.394(4) . ?
C18 C19 1.390(4) . ?
C18 C17 1.423(4) . ?
C9 C91 1.502(3) . ?
C61 C66 1.404(4) . ?
C61 C62 1.400(4) . ?
C4 C5 1.429(4) . ?
C4 C3 1.423(4) . ?
C0AA C1AA 1.423(4) . ?
C246 C245 1.389(4) . ?
C1 C19 1.401(4) . ?
C1 C2 1.429(4) . ?
C13 C12 1.426(3) . ?
C245 C244 1.381(4) . ?
C54 C53 1.421(4) . ?
C142 C143 1.394(4) . ?
C2AA C1AA 1.362(4) . ?
C7 C6 1.378(4) . ?
C5 C6 1.419(4) . ?
C57 C56 1.378(4) . ?
C15 C16 1.423(4) . ?
C91 C92 1.401(4) . ?
C91 C96 1.405(4) . ?
C92 C93 1.401(4) . ?
C92 C97 1.507(4) . ?
C70 C51 1.399(4) . ?
C70 C71 1.497(3) . ?
C51 C52 1.421(4) . ?
C12 C11 1.361(4) . ?
C66 C65 1.398(4) . ?
C66 C69 1.507(4) . ?
C242 C243 1.392(4) . ?
C5AA C4AA 1.417(4) . ?
C5AA C6AA 1.362(4) . ?
C143 C144 1.373(4) . ?
C144 C145 1.383(4) . ?
C19 C191 1.507(4) . ?
C71 C72 1.393(4) . ?
C71 C76 1.393(4) . ?
C243 C244 1.374(4) . ?
C62 C63 1.392(4) . ?
C62 C67 1.511(4) . ?
C93 C94 1.384(4) . ?
C145 C146 1.378(4) . ?
C192 C191 1.397(4) . ?
C192 C193 1.398(4) . ?
C192 C197 1.510(4) . ?
C65 C64 1.385(4) . ?
C96 C95 1.389(4) . ?
C96 C99 1.512(4) . ?
C196 C191 1.400(4) . ?
C196 C195 1.400(4) . ?
C196 C199 1.502(4) . ?
C2 C3 1.374(4) . ?
C94 C95 1.381(4) . ?
C94 C98 1.516(4) . ?
C17 C16 1.360(4) . ?
C52 C53 1.381(4) . ?
C64 C63 1.391(4) . ?
C64 C68 1.511(4) . ?
C194 C193 1.384(4) . ?
C194 C195 1.385(4) . ?
C194 C198 1.519(4) . ?
C72 C73 1.398(4) . ?
C72 C77 1.494(5) . ?
C76 C75 1.401(4) . ?
C76 C79 1.507(5) . ?
C73 C74 1.373(5) . ?
C74 C75 1.372(5) . ?
C74 C78 1.515(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N23 Ni1 N24 94.58(9) . . ?
N22 Ni1 N23 91.39(9) . . ?
N22 Ni1 N24 173.95(9) . . ?
N21 Ni1 N23 173.78(9) . . ?
N21 Ni1 N22 82.47(9) . . ?
N21 Ni1 N24 91.55(9) . . ?
N004 Ni2 N005 94.29(9) . . ?
N009 Ni2 N004 91.91(9) . . ?
N009 Ni2 N005 173.80(9) . . ?
N00D Ni2 N004 173.57(10) . . ?
N00D Ni2 N005 92.12(9) . . ?
N00D Ni2 N009 81.68(9) . . ?
C3AA N004 Ni2 127.17(17) . . ?
C3AA N004 C0AA 106.3(2) . . ?
C0AA N004 Ni2 126.49(18) . . ?
C7AA N005 Ni2 126.62(17) . . ?
C4AA N005 Ni2 127.04(17) . . ?
C4AA N005 C7AA 106.3(2) . . ?
C10 N23 Ni1 126.99(17) . . ?
C13 N23 Ni1 126.57(17) . . ?
C13 N23 C10 106.4(2) . . ?
C8 N22 Ni1 133.44(18) . . ?
C5 N22 Ni1 117.25(17) . . ?
C5 N22 C8 109.0(2) . . ?
C59 N009 Ni2 132.87(18) . . ?
C55 N009 Ni2 118.00(17) . . ?
C55 N009 C59 109.0(2) . . ?
C18 N24 Ni1 127.06(18) . . ?
C15 N24 Ni1 126.63(17) . . ?
C15 N24 C18 106.3(2) . . ?
C13 N14 C141 117.2(2) . . ?
C15 N14 C141 117.6(2) . . ?
C15 N14 C13 125.1(2) . . ?
C4 N21 Ni1 117.47(17) . . ?
C4 N21 C1 109.1(2) . . ?
C1 N21 Ni1 132.85(18) . . ?
C54 N00D Ni2 118.31(17) . . ?
C54 N00D C51 109.0(2) . . ?
C51 N00D Ni2 132.62(18) . . ?
O2 N147 C144 117.4(2) . . ?
O1 N147 O2 124.7(2) . . ?
O1 N147 C144 117.9(3) . . ?
C3AA N65 C241 117.6(2) . . ?
C3AA N65 C4AA 125.6(2) . . ?
C4AA N65 C241 116.7(2) . . ?
O4 N247 O3 124.5(3) . . ?
O4 N247 C244 117.9(3) . . ?
O3 N247 C244 117.6(3) . . ?
N009 C59 C60 120.6(2) . . ?
N009 C59 C57 107.5(2) . . ?
C60 C59 C57 131.9(2) . . ?
N22 C8 C9 120.4(2) . . ?
N22 C8 C7 107.5(2) . . ?
C9 C8 C7 132.1(2) . . ?
N005 C7AA C6AA 107.9(2) . . ?
C70 C7AA N005 125.1(2) . . ?
C70 C7AA C6AA 126.9(2) . . ?
N004 C3AA N65 122.7(2) . . ?
N004 C3AA C2AA 111.6(2) . . ?
N65 C3AA C2AA 125.7(2) . . ?
C142 C141 N14 120.1(2) . . ?
C142 C141 C146 121.8(2) . . ?
C146 C141 N14 118.1(2) . . ?
C246 C241 N65 120.0(2) . . ?
C246 C241 C242 121.7(2) . . ?
C242 C241 N65 118.3(2) . . ?
N009 C55 C54 110.7(2) . . ?
N009 C55 C56 109.1(2) . . ?
C56 C55 C54 140.1(3) . . ?
N23 C10 C11 108.0(2) . . ?
C9 C10 N23 125.7(2) . . ?
C9 C10 C11 126.3(2) . . ?
C59 C60 C61 118.2(2) . . ?
C0AA C60 C59 122.6(2) . . ?
C0AA C60 C61 119.2(2) . . ?
N24 C18 C17 108.0(2) . . ?
C19 C18 N24 125.1(2) . . ?
C19 C18 C17 126.9(2) . . ?
C8 C9 C91 120.0(2) . . ?
C10 C9 C8 121.9(2) . . ?
C10 C9 C91 118.0(2) . . ?
C66 C61 C60 119.2(2) . . ?
C62 C61 C60 120.4(2) . . ?
C62 C61 C66 120.4(2) . . ?
N21 C4 C5 111.3(2) . . ?
N21 C4 C3 109.0(2) . . ?
C3 C4 C5 139.4(2) . . ?
N004 C0AA C1AA 107.8(2) . . ?
C60 C0AA N004 125.3(2) . . ?
C60 C0AA C1AA 126.9(2) . . ?
C241 C246 C245 119.1(3) . . ?
N21 C1 C19 120.8(2) . . ?
N21 C1 C2 107.5(2) . . ?
C19 C1 C2 131.6(2) . . ?
N23 C13 N14 123.6(2) . . ?
N23 C13 C12 111.5(2) . . ?
N14 C13 C12 124.8(2) . . ?
C244 C245 C246 118.5(3) . . ?
N00D C54 C55 111.3(2) . . ?
N00D C54 C53 109.5(2) . . ?
C53 C54 C55 139.1(3) . . ?
C141 C142 C143 118.8(3) . . ?
C1AA C2AA C3AA 105.7(2) . . ?
C6 C7 C8 107.9(2) . . ?
N22 C5 C4 111.4(2) . . ?
N22 C5 C6 109.1(2) . . ?
C6 C5 C4 139.4(2) . . ?
C56 C57 C59 107.5(2) . . ?
N24 C15 N14 123.3(2) . . ?
N24 C15 C16 111.6(2) . . ?
N14 C15 C16 125.1(2) . . ?
C92 C91 C9 121.3(2) . . ?
C92 C91 C96 119.9(2) . . ?
C96 C91 C9 118.8(2) . . ?
C91 C92 C93 118.5(3) . . ?
C91 C92 C97 122.8(2) . . ?
C93 C92 C97 118.7(3) . . ?
C7AA C70 C51 122.3(2) . . ?
C7AA C70 C71 119.7(2) . . ?
C51 C70 C71 118.0(2) . . ?
N00D C51 C70 121.0(2) . . ?
N00D C51 C52 107.7(2) . . ?
C70 C51 C52 131.2(2) . . ?
C11 C12 C13 105.7(2) . . ?
C57 C56 C55 106.9(2) . . ?
C12 C11 C10 108.4(2) . . ?
C61 C66 C69 121.6(2) . . ?
C65 C66 C61 118.5(3) . . ?
C65 C66 C69 119.9(3) . . ?
C243 C242 C241 118.9(3) . . ?
C7 C6 C5 106.5(2) . . ?
C6AA C5AA C4AA 105.9(2) . . ?
C144 C143 C142 118.7(3) . . ?
C143 C144 N147 119.2(2) . . ?
C143 C144 C145 122.7(3) . . ?
C145 C144 N147 118.1(2) . . ?
C18 C19 C1 122.2(2) . . ?
C18 C19 C191 119.6(2) . . ?
C1 C19 C191 118.1(2) . . ?
N005 C4AA N65 123.0(2) . . ?
N005 C4AA C5AA 111.6(2) . . ?
N65 C4AA C5AA 125.4(2) . . ?
C72 C71 C70 121.2(3) . . ?
C72 C71 C76 120.5(3) . . ?
C76 C71 C70 118.3(3) . . ?
C244 C243 C242 118.6(3) . . ?
C2AA C1AA C0AA 108.6(2) . . ?
C61 C62 C67 120.8(3) . . ?
C63 C62 C61 119.2(3) . . ?
C63 C62 C67 120.0(3) . . ?
C94 C93 C92 122.4(3) . . ?
C146 C145 C144 118.2(3) . . ?
C5AA C6AA C7AA 108.3(2) . . ?
C191 C192 C193 118.9(3) . . ?
C191 C192 C197 121.7(2) . . ?
C193 C192 C197 119.4(3) . . ?
C145 C146 C141 119.7(3) . . ?
C64 C65 C66 121.8(3) . . ?
C91 C96 C99 121.2(3) . . ?
C95 C96 C91 119.2(3) . . ?
C95 C96 C99 119.6(3) . . ?
C191 C196 C199 122.0(2) . . ?
C195 C196 C191 118.7(3) . . ?
C195 C196 C199 119.4(3) . . ?
C192 C191 C19 119.0(3) . . ?
C192 C191 C196 120.4(2) . . ?
C196 C191 C19 120.6(3) . . ?
C3 C2 C1 107.8(2) . . ?
C93 C94 C98 121.0(3) . . ?
C95 C94 C93 117.9(3) . . ?
C95 C94 C98 121.1(3) . . ?
C16 C17 C18 108.4(2) . . ?
C245 C244 N247 119.0(3) . . ?
C243 C244 N247 117.8(3) . . ?
C243 C244 C245 123.2(3) . . ?
C53 C52 C51 107.8(2) . . ?
C2 C3 C4 106.6(2) . . ?
C65 C64 C63 118.6(3) . . ?
C65 C64 C68 121.1(3) . . ?
C63 C64 C68 120.2(3) . . ?
C193 C194 C195 118.4(3) . . ?
C193 C194 C198 121.0(3) . . ?
C195 C194 C198 120.6(3) . . ?
C194 C193 C192 121.7(3) . . ?
C71 C72 C73 118.4(3) . . ?
C71 C72 C77 121.6(3) . . ?
C73 C72 C77 120.0(3) . . ?
C17 C16 C15 105.7(2) . . ?
C52 C53 C54 106.1(2) . . ?
C194 C195 C196 121.8(3) . . ?
C64 C63 C62 121.5(3) . . ?
C94 C95 C96 122.2(3) . . ?
C71 C76 C75 118.6(3) . . ?
C71 C76 C79 120.5(3) . . ?
C75 C76 C79 120.9(3) . . ?
C74 C73 C72 122.2(3) . . ?
C73 C74 C78 120.3(4) . . ?
C75 C74 C73 118.4(3) . . ?
C75 C74 C78 121.3(4) . . ?
C74 C75 C76 121.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
