# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_nisqdad1m
_database_code_depnum_ccdc_archive 'CCDC 1905206'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2019-03-24 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H60 N2 Ni O4'
_chemical_formula_weight         763.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9531(5)
_cell_length_b                   10.9403(6)
_cell_length_c                   19.9308(11)
_cell_angle_alpha                90.4130(10)
_cell_angle_beta                 101.9390(10)
_cell_angle_gamma                95.3820(10)
_cell_volume                     2113.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.502
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19352
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.090
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             9078
_reflns_number_gt                7342
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0588P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     patt
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9078
_refine_ls_number_parameters     576
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.13624(2) -0.29755(2) -0.25808(2) 0.02568(7) Uani 1 1 d . . . . .
O1 O -0.24219(10) -0.45880(9) -0.24056(5) 0.0275(2) Uani 1 1 d . . . . .
O2 O -0.19357(11) -0.24850(9) -0.17187(5) 0.0302(2) Uani 1 1 d . U . . .
O3 O -0.05587(10) -0.12382(9) -0.27024(5) 0.0291(2) Uani 1 1 d . . . . .
O4 O -0.30534(10) -0.23176(9) -0.31494(5) 0.0269(2) Uani 1 1 d . U . . .
N1 N -0.06175(13) -0.35759(11) -0.34143(6) 0.0280(3) Uani 1 1 d . . . . .
N2 N 0.05398(13) -0.35358(11) -0.21247(6) 0.0318(3) Uani 1 1 d . . . . .
C1 C -0.30325(14) -0.44874(13) -0.19032(7) 0.0263(3) Uani 1 1 d . . . . .
C2 C -0.27615(15) -0.32982(14) -0.15192(7) 0.0283(3) Uani 1 1 d . U . . .
C3 C -0.34168(16) -0.30904(15) -0.09537(7) 0.0320(3) Uani 1 1 d . . . . .
C4 C -0.42701(16) -0.40436(15) -0.07949(8) 0.0337(3) Uani 1 1 d . . . . .
H4A H -0.472422 -0.393267 -0.042713 0.040 Uiso 1 1 calc R U . . .
C5 C -0.45116(15) -0.51980(15) -0.11556(7) 0.0316(3) Uani 1 1 d . . . . .
H5A H -0.511138 -0.582184 -0.101118 0.038 Uiso 1 1 calc R U . . .
C6 C -0.39296(14) -0.54613(14) -0.16983(7) 0.0271(3) Uani 1 1 d . . . . .
C7 C -0.31538(18) -0.18335(16) -0.05774(8) 0.0393(4) Uani 1 1 d . . . . .
C8 C -0.15978(19) -0.15305(19) -0.02797(9) 0.0482(4) Uani 1 1 d . . . . .
H8A H -0.126834 -0.216518 0.004091 0.072 Uiso 1 1 calc R U . . .
H8B H -0.144357 -0.073077 -0.003741 0.072 Uiso 1 1 calc R U . . .
H8C H -0.109343 -0.150323 -0.065356 0.072 Uiso 1 1 calc R U . . .
C9 C -0.3683(2) -0.08406(17) -0.10775(10) 0.0518(5) Uani 1 1 d . . . . .
H9A H -0.467039 -0.104114 -0.126621 0.078 Uiso 1 1 calc R U . . .
H9B H -0.317982 -0.080436 -0.145172 0.078 Uiso 1 1 calc R U . . .
H9C H -0.353757 -0.004259 -0.083368 0.078 Uiso 1 1 calc R U . . .
C10 C -0.3902(2) -0.1834(2) 0.00222(11) 0.0598(6) Uani 1 1 d . . . . .
H10A H -0.489888 -0.199428 -0.015349 0.090 Uiso 1 1 calc R U . . .
H10B H -0.370039 -0.103246 0.026281 0.090 Uiso 1 1 calc R U . . .
H10C H -0.358524 -0.247589 0.034068 0.090 Uiso 1 1 calc R U . . .
C11 C -0.41846(15) -0.67151(14) -0.20775(7) 0.0291(3) Uani 1 1 d . . . . .
C12 C -0.28129(16) -0.72804(15) -0.20303(9) 0.0360(4) Uani 1 1 d . . . . .
H12A H -0.298627 -0.808380 -0.226902 0.054 Uiso 1 1 calc R U . . .
H12B H -0.238550 -0.738027 -0.154727 0.054 Uiso 1 1 calc R U . . .
H12C H -0.219221 -0.673747 -0.224435 0.054 Uiso 1 1 calc R U . . .
C13 C -0.48510(17) -0.65761(15) -0.28354(8) 0.0363(4) Uani 1 1 d . . . . .
H13A H -0.576429 -0.628538 -0.287106 0.055 Uiso 1 1 calc R U . . .
H13B H -0.494564 -0.737253 -0.307739 0.055 Uiso 1 1 calc R U . . .
H13C H -0.426875 -0.598158 -0.304206 0.055 Uiso 1 1 calc R U . . .
C14 C -0.51408(18) -0.76198(16) -0.17655(9) 0.0403(4) Uani 1 1 d . . . . .
H14A H -0.603049 -0.728725 -0.179249 0.061 Uiso 1 1 calc R U . . .
H14B H -0.471940 -0.774373 -0.128422 0.061 Uiso 1 1 calc R U . . .
H14C H -0.528393 -0.840699 -0.202020 0.061 Uiso 1 1 calc R U . . .
C15 C -0.14528(15) -0.05736(13) -0.30325(7) 0.0276(3) Uani 1 1 d . . . . .
C16 C -0.28528(14) -0.11831(13) -0.32842(7) 0.0263(3) Uani 1 1 d . U . . .
C17 C -0.39190(15) -0.04956(14) -0.36626(7) 0.0290(3) Uani 1 1 d . . . . .
C18 C -0.35401(17) 0.06905(14) -0.37908(8) 0.0338(3) Uani 1 1 d . . . . .
H18A H -0.421523 0.115443 -0.405148 0.041 Uiso 1 1 calc R U . . .
C19 C -0.21797(17) 0.12748(14) -0.35537(8) 0.0345(3) Uani 1 1 d . . . . .
H19A H -0.198874 0.210429 -0.367020 0.041 Uiso 1 1 calc R U . . .
C20 C -0.11399(16) 0.06989(14) -0.31676(8) 0.0321(3) Uani 1 1 d . . . . .
C21 C -0.53971(16) -0.11071(15) -0.38717(8) 0.0328(3) Uani 1 1 d . . . . .
C22 C -0.54552(17) -0.22516(15) -0.43301(9) 0.0372(4) Uani 1 1 d . . . . .
H22A H -0.505916 -0.202643 -0.472843 0.056 Uiso 1 1 calc R U . . .
H22B H -0.641716 -0.259213 -0.448597 0.056 Uiso 1 1 calc R U . . .
H22C H -0.492627 -0.286736 -0.406871 0.056 Uiso 1 1 calc R U . . .
C23 C -0.59145(17) -0.14586(16) -0.32187(9) 0.0388(4) Uani 1 1 d . . . . .
H23A H -0.584525 -0.072537 -0.292350 0.058 Uiso 1 1 calc R U . . .
H23B H -0.534967 -0.206701 -0.297266 0.058 Uiso 1 1 calc R U . . .
H23C H -0.687903 -0.180786 -0.334283 0.058 Uiso 1 1 calc R U . . .
C24 C -0.63624(17) -0.02248(17) -0.42720(9) 0.0414(4) Uani 1 1 d . . . . .
H24A H -0.635005 0.051257 -0.398781 0.062 Uiso 1 1 calc R U . . .
H24B H -0.730368 -0.063167 -0.439112 0.062 Uiso 1 1 calc R U . . .
H24C H -0.604943 0.000769 -0.469252 0.062 Uiso 1 1 calc R U . . .
C25 C 0.02897(17) 0.13522(15) -0.28642(9) 0.0390(4) Uani 1 1 d . . . . .
C26 C 0.0419(2) 0.26860(16) -0.30865(12) 0.0522(5) Uani 1 1 d . . . . .
H26A H -0.025882 0.313660 -0.292002 0.078 Uiso 1 1 calc R U . . .
H26B H 0.024703 0.270718 -0.358830 0.078 Uiso 1 1 calc R U . . .
H26C H 0.135038 0.306864 -0.289358 0.078 Uiso 1 1 calc R U . . .
C27 C 0.14154(18) 0.06964(17) -0.31115(11) 0.0486(5) Uani 1 1 d . . . . .
H27A H 0.124519 0.069318 -0.361379 0.073 Uiso 1 1 calc R U . . .
H27B H 0.139176 -0.015106 -0.295516 0.073 Uiso 1 1 calc R U . . .
H27C H 0.232318 0.113108 -0.292258 0.073 Uiso 1 1 calc R U . . .
C28 C 0.05478(18) 0.13418(16) -0.20789(10) 0.0445(4) Uani 1 1 d . . . . .
H28A H -0.011889 0.181610 -0.191919 0.067 Uiso 1 1 calc R U . . .
H28B H 0.148603 0.170952 -0.188607 0.067 Uiso 1 1 calc R U . . .
H28C H 0.044113 0.049330 -0.192944 0.067 Uiso 1 1 calc R U . . .
C29 C 0.06017(15) -0.39256(13) -0.32784(8) 0.0292(3) Uani 1 1 d . . . . .
C30 C 0.12742(16) -0.38873(14) -0.25319(8) 0.0329(3) Uani 1 1 d . . . . .
C31 C 0.13547(18) -0.43684(16) -0.37990(9) 0.0395(4) Uani 1 1 d . . . . .
H31A H 0.074378 -0.441195 -0.425408 0.059 Uiso 1 1 calc R U . . .
H31B H 0.164034 -0.518564 -0.367846 0.059 Uiso 1 1 calc R U . . .
H31C H 0.217147 -0.379664 -0.380419 0.059 Uiso 1 1 calc R U . . .
C32 C 0.27146(19) -0.4247(2) -0.23154(10) 0.0518(5) Uani 1 1 d . . . . .
H32A H 0.309862 -0.395768 -0.184197 0.078 Uiso 1 1 calc R U . . .
H32B H 0.328865 -0.387502 -0.261879 0.078 Uiso 1 1 calc R U . . .
H32C H 0.269802 -0.514300 -0.234401 0.078 Uiso 1 1 calc R U . . .
C33 C -0.1216(3) -0.3335(3) -0.41057(10) 0.0321(10) Uani 0.539(3) 1 d G . P A 1
C34 C -0.2246(3) -0.4171(2) -0.44760(12) 0.0336(8) Uani 0.539(3) 1 d G U P A 1
C35 C -0.2884(3) -0.3919(2) -0.51423(13) 0.0434(11) Uani 0.539(3) 1 d G . P A 1
H35A H -0.358784 -0.449078 -0.539537 0.052 Uiso 0.539(3) 1 calc R U P A 1
C36 C -0.2494(4) -0.2832(3) -0.54383(11) 0.0493(12) Uani 0.539(3) 1 d G . P A 1
H36A H -0.293066 -0.266053 -0.589371 0.059 Uiso 0.539(3) 1 calc R U P A 1
C37 C -0.1465(3) -0.1996(2) -0.50681(12) 0.0531(10) Uani 0.539(3) 1 d G . P A 1
H37A H -0.119806 -0.125326 -0.527037 0.064 Uiso 0.539(3) 1 calc R U P A 1
C38 C -0.0826(3) -0.2248(2) -0.44018(12) 0.0424(11) Uani 0.539(3) 1 d G . P A 1
H38A H -0.012262 -0.167625 -0.414869 0.051 Uiso 0.539(3) 1 calc R U P A 1
C39 C -0.2641(6) -0.5346(4) -0.4144(2) 0.0539(13) Uani 0.539(3) 1 d . U P A 1
H39A H -0.344785 -0.579113 -0.444161 0.081 Uiso 0.539(3) 1 calc R U P A 1
H39B H -0.286313 -0.515361 -0.370036 0.081 Uiso 0.539(3) 1 calc R U P A 1
H39C H -0.186842 -0.585692 -0.407256 0.081 Uiso 0.539(3) 1 calc R U P A 1
C40 C 0.0923(4) -0.3726(3) -0.14035(10) 0.0392(12) Uani 0.521(4) 1 d G . P B 1
C41 C 0.1532(3) -0.2735(3) -0.09712(15) 0.0466(10) Uani 0.521(4) 1 d G U P B 1
C42 C 0.1896(4) -0.2891(3) -0.02675(14) 0.0593(14) Uani 0.521(4) 1 d G U P B 1
H42A H 0.231237 -0.221393 0.002798 0.071 Uiso 0.521(4) 1 calc R U P B 1
C43 C 0.1651(4) -0.4037(3) 0.00039(10) 0.0728(18) Uani 0.521(4) 1 d G U P B 1
H43A H 0.189971 -0.414386 0.048483 0.087 Uiso 0.521(4) 1 calc R U P B 1
C44 C 0.1042(4) -0.5028(3) -0.04284(15) 0.0854(18) Uani 0.521(4) 1 d G U P B 1
H44A H 0.087411 -0.581178 -0.024295 0.103 Uiso 0.521(4) 1 calc R U P B 1
C45 C 0.0678(4) -0.4873(3) -0.11321(14) 0.0638(14) Uani 0.521(4) 1 d G . P B 1
H45A H 0.026116 -0.554978 -0.142759 0.077 Uiso 0.521(4) 1 calc R U P B 1
C46 C 0.1802(7) -0.1503(4) -0.1274(3) 0.0746(17) Uani 0.521(4) 1 d . . P B 1
H46A H 0.239835 -0.157534 -0.160335 0.112 Uiso 0.521(4) 1 calc R U P B 1
H46B H 0.225719 -0.091097 -0.090673 0.112 Uiso 0.521(4) 1 calc R U P B 1
H46C H 0.092476 -0.121875 -0.150799 0.112 Uiso 0.521(4) 1 calc R U P B 1
C33' C -0.1513(3) -0.3768(3) -0.40781(12) 0.0324(12) Uani 0.461(3) 1 d G . P A
2
C34' C -0.1450(3) -0.2923(2) -0.45907(15) 0.0351(9) Uani 0.461(3) 1 d G . P A 2
C35' C -0.2376(4) -0.3083(3) -0.52178(14) 0.0451(13) Uani 0.461(3) 1 d G . P A
2
H35B H -0.233293 -0.250546 -0.556809 0.054 Uiso 0.461(3) 1 calc R U P A 2
C36' C -0.3365(3) -0.4089(3) -0.53322(13) 0.0506(15) Uani 0.461(3) 1 d G . P A
2
H36B H -0.399831 -0.419832 -0.576076 0.061 Uiso 0.461(3) 1 calc R U P A 2
C37' C -0.3429(3) -0.4934(3) -0.48196(15) 0.0470(11) Uani 0.461(3) 1 d G . P A
2
H37B H -0.410477 -0.562123 -0.489784 0.056 Uiso 0.461(3) 1 calc R U P A 2
C38' C -0.2503(3) -0.4774(3) -0.41926(13) 0.0371(11) Uani 0.461(3) 1 d G . P A
2
H38B H -0.254585 -0.535128 -0.384224 0.045 Uiso 0.461(3) 1 calc R U P A 2
C39' C -0.0405(6) -0.1824(5) -0.4485(3) 0.0469(13) Uani 0.461(3) 1 d . . P A 2
H39D H -0.010710 -0.162480 -0.399332 0.070 Uiso 0.461(3) 1 calc R U P A 2
H39E H -0.081797 -0.112291 -0.472018 0.070 Uiso 0.461(3) 1 calc R U P A 2
H39F H 0.039264 -0.200363 -0.467256 0.070 Uiso 0.461(3) 1 calc R U P A 2
C40' C 0.1171(4) -0.3291(3) -0.14194(10) 0.0319(11) Uani 0.479(4) 1 d G . P B 2
C41' C 0.1265(3) -0.4258(2) -0.09684(14) 0.0443(10) Uani 0.479(4) 1 d G . P B 2
C42' C 0.1788(4) -0.4029(3) -0.02720(13) 0.0523(14) Uani 0.479(4) 1 d G . P B 2
H42B H 0.185212 -0.468928 0.003623 0.063 Uiso 0.479(4) 1 calc R U P B 2
C43' C 0.2217(4) -0.2833(3) -0.00265(10) 0.0539(15) Uani 0.479(4) 1 d G . P B 2
H43B H 0.257500 -0.267668 0.044945 0.065 Uiso 0.479(4) 1 calc R U P B 2
C44' C 0.2123(3) -0.1867(2) -0.04775(14) 0.0527(12) Uani 0.479(4) 1 d G . P B 2
H44B H 0.241680 -0.104964 -0.030972 0.063 Uiso 0.479(4) 1 calc R U P B 2
C45' C 0.1600(4) -0.2096(2) -0.11739(12) 0.0404(11) Uani 0.479(4) 1 d G . P B 2
H45B H 0.153572 -0.143520 -0.148211 0.048 Uiso 0.479(4) 1 calc R U P B 2
C46' C 0.0797(6) -0.5570(4) -0.1234(2) 0.0595(14) Uani 0.479(4) 1 d . . P B 2
H46D H 0.066518 -0.609155 -0.085084 0.089 Uiso 0.479(4) 1 calc R U P B 2
H46E H 0.150122 -0.587863 -0.145175 0.089 Uiso 0.479(4) 1 calc R U P B 2
H46F H -0.007448 -0.558459 -0.157108 0.089 Uiso 0.479(4) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O2 2.0039(10) . ?
Ni1 O4 2.0211(10) . ?
Ni1 O3 2.0281(10) . ?
Ni1 O1 2.0391(10) . ?
Ni1 N2 2.0737(12) . ?
Ni1 N1 2.0800(12) . ?
O1 C1 1.2834(16) . ?
O2 C2 1.2760(19) . ?
O3 C15 1.2804(17) . ?
O4 C16 1.2779(17) . ?
N1 C29 1.2825(19) . ?
N1 C33 1.421(2) . ?
N1 C33' 1.436(2) . ?
N2 C30 1.279(2) . ?
N2 C40' 1.428(2) . ?
N2 C40 1.431(2) . ?
C1 C6 1.442(2) . ?
C1 C2 1.478(2) . ?
C2 C3 1.441(2) . ?
C3 C4 1.363(2) . ?
C3 C7 1.536(2) . ?
C4 C5 1.424(2) . ?
C5 C6 1.369(2) . ?
C6 C11 1.535(2) . ?
C7 C10 1.533(2) . ?
C7 C9 1.535(3) . ?
C7 C8 1.543(2) . ?
C11 C14 1.533(2) . ?
C11 C13 1.534(2) . ?
C11 C12 1.537(2) . ?
C15 C20 1.437(2) . ?
C15 C16 1.473(2) . ?
C16 C17 1.445(2) . ?
C17 C18 1.358(2) . ?
C17 C21 1.531(2) . ?
C18 C19 1.426(2) . ?
C19 C20 1.364(2) . ?
C20 C25 1.532(2) . ?
C21 C22 1.534(2) . ?
C21 C23 1.534(2) . ?
C21 C24 1.536(2) . ?
C25 C26 1.530(2) . ?
C25 C28 1.533(3) . ?
C25 C27 1.545(2) . ?
C29 C30 1.498(2) . ?
C29 C31 1.502(2) . ?
C30 C32 1.500(2) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C34 C39 1.507(4) . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.505(6) . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C33' C34' 1.3900 . ?
C33' C38' 1.3900 . ?
C34' C35' 1.3900 . ?
C34' C39' 1.498(5) . ?
C35' C36' 1.3900 . ?
C36' C37' 1.3900 . ?
C37' C38' 1.3900 . ?
C40' C41' 1.3900 . ?
C40' C45' 1.3900 . ?
C41' C42' 1.3900 . ?
C41' C46' 1.523(5) . ?
C42' C43' 1.3900 . ?
C43' C44' 1.3900 . ?
C44' C45' 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
O2 Ni1 O4 90.25(4) . . ?
O2 Ni1 O3 91.79(4) . . ?
O4 Ni1 O3 80.70(4) . . ?
O2 Ni1 O1 80.85(4) . . ?
O4 Ni1 O1 93.34(4) . . ?
O3 Ni1 O1 170.55(4) . . ?
O2 Ni1 N2 97.42(5) . . ?
O4 Ni1 N2 170.34(4) . . ?
O3 Ni1 N2 93.15(5) . . ?
O1 Ni1 N2 93.67(5) . . ?
O2 Ni1 N1 174.31(4) . . ?
O4 Ni1 N1 95.36(4) . . ?
O3 Ni1 N1 90.02(4) . . ?
O1 Ni1 N1 97.87(4) . . ?
N2 Ni1 N1 77.09(5) . . ?
C1 O1 Ni1 112.02(9) . . ?
C2 O2 Ni1 113.44(9) . . ?
C15 O3 Ni1 112.85(9) . . ?
C16 O4 Ni1 113.00(9) . . ?
C29 N1 C33 118.66(16) . . ?
C29 N1 C33' 122.49(18) . . ?
C29 N1 Ni1 116.12(10) . . ?
C33 N1 Ni1 123.29(14) . . ?
C33' N1 Ni1 120.64(16) . . ?
C30 N2 C40' 118.89(19) . . ?
C30 N2 C40 120.57(19) . . ?
C30 N2 Ni1 116.22(10) . . ?
C40' N2 Ni1 123.32(16) . . ?
C40 N2 Ni1 122.36(17) . . ?
O1 C1 C6 123.70(13) . . ?
O1 C1 C2 116.53(13) . . ?
C6 C1 C2 119.76(12) . . ?
O2 C2 C3 122.84(13) . . ?
O2 C2 C1 116.54(12) . . ?
C3 C2 C1 120.62(13) . . ?
C4 C3 C2 116.50(14) . . ?
C4 C3 C7 123.87(14) . . ?
C2 C3 C7 119.62(14) . . ?
C3 C4 C5 122.97(14) . . ?
C6 C5 C4 123.82(14) . . ?
C5 C6 C1 116.30(13) . . ?
C5 C6 C11 123.32(13) . . ?
C1 C6 C11 120.38(12) . . ?
C10 C7 C9 108.74(15) . . ?
C10 C7 C3 110.78(14) . . ?
C9 C7 C3 109.56(13) . . ?
C10 C7 C8 107.60(15) . . ?
C9 C7 C8 109.92(16) . . ?
C3 C7 C8 110.20(14) . . ?
C14 C11 C13 108.10(13) . . ?
C14 C11 C6 111.64(12) . . ?
C13 C11 C6 110.44(12) . . ?
C14 C11 C12 107.57(13) . . ?
C13 C11 C12 108.99(13) . . ?
C6 C11 C12 110.01(12) . . ?
O3 C15 C20 123.21(13) . . ?
O3 C15 C16 116.51(13) . . ?
C20 C15 C16 120.27(13) . . ?
O4 C16 C17 123.32(13) . . ?
O4 C16 C15 116.84(13) . . ?
C17 C16 C15 119.84(13) . . ?
C18 C17 C16 116.72(14) . . ?
C18 C17 C21 123.80(13) . . ?
C16 C17 C21 119.44(13) . . ?
C17 C18 C19 123.31(14) . . ?
C20 C19 C18 123.09(15) . . ?
C19 C20 C15 116.66(14) . . ?
C19 C20 C25 123.22(14) . . ?
C15 C20 C25 120.09(14) . . ?
C17 C21 C22 110.85(12) . . ?
C17 C21 C23 108.47(13) . . ?
C22 C21 C23 110.20(14) . . ?
C17 C21 C24 111.10(14) . . ?
C22 C21 C24 107.88(13) . . ?
C23 C21 C24 108.31(13) . . ?
C26 C25 C20 111.65(15) . . ?
C26 C25 C28 108.56(15) . . ?
C20 C25 C28 109.58(13) . . ?
C26 C25 C27 107.50(14) . . ?
C20 C25 C27 110.12(13) . . ?
C28 C25 C27 109.37(15) . . ?
N1 C29 C30 114.98(13) . . ?
N1 C29 C31 125.28(14) . . ?
C30 C29 C31 119.74(13) . . ?
N2 C30 C29 115.39(13) . . ?
N2 C30 C32 125.09(15) . . ?
C29 C30 C32 119.52(14) . . ?
C34 C33 C38 120.0 . . ?
C34 C33 N1 119.41(17) . . ?
C38 C33 N1 120.52(17) . . ?
C33 C34 C35 120.0 . . ?
C33 C34 C39 118.8(2) . . ?
C35 C34 C39 121.2(2) . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C41 C40 C45 120.0 . . ?
C41 C40 N2 118.8(2) . . ?
C45 C40 N2 121.2(2) . . ?
C42 C41 C40 120.0 . . ?
C42 C41 C46 120.7(3) . . ?
C40 C41 C46 119.3(3) . . ?
C41 C42 C43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C40 120.0 . . ?
C34' C33' C38' 120.0 . . ?
C34' C33' N1 120.6(2) . . ?
C38' C33' N1 119.3(2) . . ?
C35' C34' C33' 120.0 . . ?
C35' C34' C39' 118.4(3) . . ?
C33' C34' C39' 121.6(3) . . ?
C34' C35' C36' 120.0 . . ?
C35' C36' C37' 120.0 . . ?
C36' C37' C38' 120.0 . . ?
C37' C38' C33' 120.0 . . ?
C41' C40' C45' 120.0 . . ?
C41' C40' N2 119.1(2) . . ?
C45' C40' N2 120.8(2) . . ?
C42' C41' C40' 120.0 . . ?
C42' C41' C46' 119.7(3) . . ?
C40' C41' C46' 120.3(3) . . ?
C41' C42' C43' 120.0 . . ?
C44' C43' C42' 120.0 . . ?
C43' C44' C45' 120.0 . . ?
C44' C45' C40' 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 C6 175.63(11) . . . . ?
Ni1 O1 C1 C2 -5.20(14) . . . . ?
Ni1 O2 C2 C3 -173.37(11) . . . . ?
Ni1 O2 C2 C1 6.24(15) . . . . ?
O1 C1 C2 O2 -0.61(19) . . . . ?
C6 C1 C2 O2 178.59(12) . . . . ?
O1 C1 C2 C3 179.01(12) . . . . ?
C6 C1 C2 C3 -1.8(2) . . . . ?
O2 C2 C3 C4 -179.71(14) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
O2 C2 C3 C7 1.5(2) . . . . ?
C1 C2 C3 C7 -178.09(13) . . . . ?
C2 C3 C4 C5 0.6(2) . . . . ?
C7 C3 C4 C5 179.28(14) . . . . ?
C3 C4 C5 C6 -0.8(2) . . . . ?
C4 C5 C6 C1 -0.3(2) . . . . ?
C4 C5 C6 C11 179.24(13) . . . . ?
O1 C1 C6 C5 -179.31(13) . . . . ?
C2 C1 C6 C5 1.54(19) . . . . ?
O1 C1 C6 C11 1.1(2) . . . . ?
C2 C1 C6 C11 -178.04(12) . . . . ?
C4 C3 C7 C10 3.7(2) . . . . ?
C2 C3 C7 C10 -177.65(15) . . . . ?
C4 C3 C7 C9 -116.30(18) . . . . ?
C2 C3 C7 C9 62.39(19) . . . . ?
C4 C3 C7 C8 122.63(17) . . . . ?
C2 C3 C7 C8 -58.68(19) . . . . ?
C5 C6 C11 C14 -0.9(2) . . . . ?
C1 C6 C11 C14 178.67(13) . . . . ?
C5 C6 C11 C13 119.42(15) . . . . ?
C1 C6 C11 C13 -61.03(17) . . . . ?
C5 C6 C11 C12 -120.23(15) . . . . ?
C1 C6 C11 C12 59.33(17) . . . . ?
Ni1 O3 C15 C20 178.32(11) . . . . ?
Ni1 O3 C15 C16 -2.44(15) . . . . ?
Ni1 O4 C16 C17 -177.79(10) . . . . ?
Ni1 O4 C16 C15 2.11(15) . . . . ?
O3 C15 C16 O4 0.24(18) . . . . ?
C20 C15 C16 O4 179.50(12) . . . . ?
O3 C15 C16 C17 -179.86(12) . . . . ?
C20 C15 C16 C17 -0.6(2) . . . . ?
O4 C16 C17 C18 -177.43(13) . . . . ?
C15 C16 C17 C18 2.68(19) . . . . ?
O4 C16 C17 C21 4.8(2) . . . . ?
C15 C16 C17 C21 -175.09(12) . . . . ?
C16 C17 C18 C19 -2.0(2) . . . . ?
C21 C17 C18 C19 175.66(14) . . . . ?
C17 C18 C19 C20 -1.0(2) . . . . ?
C18 C19 C20 C15 3.1(2) . . . . ?
C18 C19 C20 C25 -174.98(14) . . . . ?
O3 C15 C20 C19 176.96(13) . . . . ?
C16 C15 C20 C19 -2.2(2) . . . . ?
O3 C15 C20 C25 -4.9(2) . . . . ?
C16 C15 C20 C25 175.90(13) . . . . ?
C18 C17 C21 C22 122.73(16) . . . . ?
C16 C17 C21 C22 -59.67(18) . . . . ?
C18 C17 C21 C23 -116.15(16) . . . . ?
C16 C17 C21 C23 61.45(17) . . . . ?
C18 C17 C21 C24 2.8(2) . . . . ?
C16 C17 C21 C24 -179.61(12) . . . . ?
C19 C20 C25 C26 -3.6(2) . . . . ?
C15 C20 C25 C26 178.40(14) . . . . ?
C19 C20 C25 C28 116.72(17) . . . . ?
C15 C20 C25 C28 -61.29(18) . . . . ?
C19 C20 C25 C27 -122.93(17) . . . . ?
C15 C20 C25 C27 59.1(2) . . . . ?
C33 N1 C29 C30 166.91(17) . . . . ?
C33' N1 C29 C30 -167.94(18) . . . . ?
Ni1 N1 C29 C30 2.17(17) . . . . ?
C33 N1 C29 C31 -14.0(2) . . . . ?
C33' N1 C29 C31 11.2(3) . . . . ?
Ni1 N1 C29 C31 -178.70(12) . . . . ?
C40' N2 C30 C29 -170.44(18) . . . . ?
C40 N2 C30 C29 165.49(19) . . . . ?
Ni1 N2 C30 C29 -4.21(18) . . . . ?
C40' N2 C30 C32 9.4(3) . . . . ?
C40 N2 C30 C32 -14.7(3) . . . . ?
Ni1 N2 C30 C32 175.64(14) . . . . ?
N1 C29 C30 N2 1.4(2) . . . . ?
C31 C29 C30 N2 -177.83(14) . . . . ?
N1 C29 C30 C32 -178.51(15) . . . . ?
C31 C29 C30 C32 2.3(2) . . . . ?
C29 N1 C33 C34 105.5(2) . . . . ?
Ni1 N1 C33 C34 -91.0(2) . . . . ?
C29 N1 C33 C38 -77.5(2) . . . . ?
Ni1 N1 C33 C38 86.08(18) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
N1 C33 C34 C35 177.1(3) . . . . ?
C38 C33 C34 C39 179.6(3) . . . . ?
N1 C33 C34 C39 -3.4(4) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C39 C34 C35 C36 -179.6(3) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
N1 C33 C38 C37 -177.0(3) . . . . ?
C30 N2 C40 C41 103.3(2) . . . . ?
Ni1 N2 C40 C41 -87.6(3) . . . . ?
C30 N2 C40 C45 -77.6(2) . . . . ?
Ni1 N2 C40 C45 91.5(2) . . . . ?
C45 C40 C41 C42 0.0 . . . . ?
N2 C40 C41 C42 179.1(3) . . . . ?
C45 C40 C41 C46 179.5(4) . . . . ?
N2 C40 C41 C46 -1.4(5) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C46 C41 C42 C43 -179.5(4) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C40 0.0 . . . . ?
C41 C40 C45 C44 0.0 . . . . ?
N2 C40 C45 C44 -179.1(3) . . . . ?
C29 N1 C33' C34' -86.5(3) . . . . ?
Ni1 N1 C33' C34' 103.8(2) . . . . ?
C29 N1 C33' C38' 97.2(2) . . . . ?
Ni1 N1 C33' C38' -72.5(2) . . . . ?
C38' C33' C34' C35' 0.0 . . . . ?
N1 C33' C34' C35' -176.3(3) . . . . ?
C38' C33' C34' C39' 179.6(3) . . . . ?
N1 C33' C34' C39' 3.3(4) . . . . ?
C33' C34' C35' C36' 0.0 . . . . ?
C39' C34' C35' C36' -179.6(3) . . . . ?
C34' C35' C36' C37' 0.0 . . . . ?
C35' C36' C37' C38' 0.0 . . . . ?
C36' C37' C38' C33' 0.0 . . . . ?
C34' C33' C38' C37' 0.0 . . . . ?
N1 C33' C38' C37' 176.3(3) . . . . ?
C30 N2 C40' C41' -85.2(3) . . . . ?
Ni1 N2 C40' C41' 109.6(2) . . . . ?
C30 N2 C40' C45' 99.3(2) . . . . ?
Ni1 N2 C40' C45' -65.9(3) . . . . ?
C45' C40' C41' C42' 0.0 . . . . ?
N2 C40' C41' C42' -175.6(3) . . . . ?
C45' C40' C41' C46' -179.9(3) . . . . ?
N2 C40' C41' C46' 4.5(4) . . . . ?
C40' C41' C42' C43' 0.0 . . . . ?
C46' C41' C42' C43' 179.9(3) . . . . ?
C41' C42' C43' C44' 0.0 . . . . ?
C42' C43' C44' C45' 0.0 . . . . ?
C43' C44' C45' C40' 0.0 . . . . ?
C41' C40' C45' C44' 0.0 . . . . ?
N2 C40' C45' C44' 175.5(3) . . . . ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_nisqdadm
_database_code_depnum_ccdc_archive 'CCDC 1905207'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2019-03-24 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H72 N2 Ni O4'
_chemical_formula_weight         847.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   16.2618(3)
_cell_length_b                   16.2618(3)
_cell_length_c                   35.9463(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9505.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             3664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.453
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40807
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.133
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4650
_reflns_number_gt                4093
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0601P)²+2.0104P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4650
_refine_ls_number_parameters     413
_refine_ls_number_restraints     248
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.250000 0.11570(2) 0.02562(10) Uani 0.9480(17) 2 d S T P A 1
O1 O 0.37626(10) 0.2415(4) 0.12551(14) 0.0299(10) Uani 0.9480(17) 1 d . . P A 1
O2 O 0.5003(2) 0.1602(5) 0.1542(2) 0.0281(3) Uani 0.9480(17) 1 d . . P A 1
N1 N 0.49057(11) 0.33088(9) 0.07029(4) 0.0308(3) Uani 1 1 d D . . . .
C1 C 0.36211(12) 0.20106(12) 0.15578(6) 0.0283(4) Uani 0.9480(17) 1 d . . P A 1
C2 C 0.43130(12) 0.15326(12) 0.17093(5) 0.0272(4) Uani 0.9480(17) 1 d . . P A 1
C3 C 0.41956(13) 0.09992(13) 0.20258(6) 0.0333(5) Uani 0.9480(17) 1 d . . P A 1
C4 C 0.34334(14) 0.09986(15) 0.21794(6) 0.0405(5) Uani 0.9480(17) 1 d . . P A 1
H4A H 0.333300 0.064529 0.238495 0.049 Uiso 0.9480(17) 1 calc R U P A 1
C5 C 0.27770(14) 0.14995(15) 0.20488(7) 0.0400(6) Uani 0.9480(17) 1 d . . P A 1
H5A H 0.226768 0.148144 0.217802 0.048 Uiso 0.9480(17) 1 calc R U P A 1
C6 C 0.28423(13) 0.20039(12) 0.17475(6) 0.0325(5) Uani 0.9480(17) 1 d . . P A 1
C7 C 0.4921(3) 0.0487(2) 0.21671(7) 0.0415(9) Uani 0.9480(17) 1 d . . P A 1
C8 C 0.52507(18) -0.00734(16) 0.18570(9) 0.0487(6) Uani 0.9480(17) 1 d . . P A
1
H8A H 0.546286 0.026475 0.165276 0.073 Uiso 0.9480(17) 1 calc R U P A 1
H8B H 0.480530 -0.042434 0.176471 0.073 Uiso 0.9480(17) 1 calc R U P A 1
H8C H 0.569414 -0.041811 0.195578 0.073 Uiso 0.9480(17) 1 calc R U P A 1
C9 C 0.56020(16) 0.10611(19) 0.23056(8) 0.0523(7) Uani 0.9480(17) 1 d . . P A 1
H9A H 0.579529 0.140467 0.209937 0.078 Uiso 0.9480(17) 1 calc R U P A 1
H9B H 0.606060 0.073306 0.240183 0.078 Uiso 0.9480(17) 1 calc R U P A 1
H9C H 0.538598 0.141286 0.250422 0.078 Uiso 0.9480(17) 1 calc R U P A 1
C10 C 0.46442(18) -0.0074(2) 0.24906(9) 0.0650(9) Uani 0.9480(17) 1 d . . P A 1
H10A H 0.509789 -0.043826 0.256142 0.097 Uiso 0.9480(17) 1 calc R U P A 1
H10B H 0.417214 -0.040476 0.241115 0.097 Uiso 0.9480(17) 1 calc R U P A 1
H10C H 0.448697 0.026567 0.270429 0.097 Uiso 0.9480(17) 1 calc R U P A 1
C11 C 0.21384(14) 0.25640(17) 0.16174(7) 0.0377(4) Uani 0.9480(17) 1 d . . P A
1
C12 C 0.24341(15) 0.34646(14) 0.16432(8) 0.0466(6) Uani 0.9480(17) 1 d . . P A
1
H12A H 0.257538 0.359379 0.190174 0.070 Uiso 0.9480(17) 1 calc R U P A 1
H12B H 0.199470 0.383254 0.155892 0.070 Uiso 0.9480(17) 1 calc R U P A 1
H12C H 0.291988 0.353905 0.148545 0.070 Uiso 0.9480(17) 1 calc R U P A 1
C13 C 0.13761(16) 0.2476(3) 0.18653(12) 0.0512(7) Uani 0.9480(17) 1 d . . P A 1
H13A H 0.118251 0.190584 0.185858 0.077 Uiso 0.9480(17) 1 calc R U P A 1
H13B H 0.094088 0.284142 0.177422 0.077 Uiso 0.9480(17) 1 calc R U P A 1
H13C H 0.151756 0.262580 0.212153 0.077 Uiso 0.9480(17) 1 calc R U P A 1
C14 C 0.18954(16) 0.23606(16) 0.12179(7) 0.0403(6) Uani 0.9480(17) 1 d . . P A
1
H14A H 0.167880 0.179872 0.120691 0.060 Uiso 0.9480(17) 1 calc R U P A 1
H14B H 0.237906 0.240505 0.105654 0.060 Uiso 0.9480(17) 1 calc R U P A 1
H14C H 0.147228 0.274723 0.113375 0.060 Uiso 0.9480(17) 1 calc R U P A 1
C15 C 0.47489(19) 0.41810(13) 0.07340(6) 0.0308(5) Uani 0.9480(17) 1 d . U P A
1
C16 C 0.54017(15) 0.47194(13) 0.07893(6) 0.0348(5) Uani 0.9480(17) 1 d . U P A
1
C17 C 0.52218(17) 0.55557(16) 0.08413(7) 0.0408(6) Uani 0.9480(17) 1 d . U P A
1
H17A H 0.565780 0.593318 0.088355 0.049 Uiso 0.9480(17) 1 calc R U P A 1
C18 C 0.44283(17) 0.58362(16) 0.08322(7) 0.0448(6) Uani 0.9480(17) 1 d . U P A
1
H18A H 0.431744 0.640213 0.087448 0.054 Uiso 0.9480(17) 1 calc R U P A 1
C19 C 0.37887(16) 0.53005(15) 0.07620(7) 0.0439(6) Uani 0.9480(17) 1 d . U P A
1
H19A H 0.324364 0.550712 0.074419 0.053 Uiso 0.9480(17) 1 calc R U P A 1
C20 C 0.39290(16) 0.44665(15) 0.07171(6) 0.0374(5) Uani 0.9480(17) 1 d . U P A
1
C21 C 0.62854(16) 0.44386(15) 0.07729(7) 0.0399(6) Uani 0.9480(17) 1 d . U P A
1
H21A H 0.629605 0.382399 0.078134 0.048 Uiso 0.9480(17) 1 calc R U P A 1
C22 C 0.67856(15) 0.47685(16) 0.11015(7) 0.0454(6) Uani 0.9480(17) 1 d . U P A
1
H22A H 0.649536 0.464927 0.133426 0.068 Uiso 0.9480(17) 1 calc R U P A 1
H22B H 0.685507 0.536431 0.107525 0.068 Uiso 0.9480(17) 1 calc R U P A 1
H22C H 0.732662 0.450310 0.110532 0.068 Uiso 0.9480(17) 1 calc R U P A 1
C23 C 0.66796(16) 0.47221(17) 0.04046(7) 0.0506(6) Uani 0.9480(17) 1 d . U P A
1
H23A H 0.637030 0.449254 0.019487 0.076 Uiso 0.9480(17) 1 calc R U P A 1
H23B H 0.725027 0.453010 0.039346 0.076 Uiso 0.9480(17) 1 calc R U P A 1
H23C H 0.666865 0.532392 0.039116 0.076 Uiso 0.9480(17) 1 calc R U P A 1
C24 C 0.32215(15) 0.38940(17) 0.06377(8) 0.0480(6) Uani 0.9480(17) 1 d . U P A
1
H24A H 0.270320 0.416406 0.070419 0.072 Uiso 0.9480(17) 1 calc R U P A 1
H24B H 0.328495 0.339057 0.078477 0.072 Uiso 0.9480(17) 1 calc R U P A 1
H24C H 0.321627 0.375502 0.037239 0.072 Uiso 0.9480(17) 1 calc R U P A 1
C25 C 0.49361(13) 0.29578(11) 0.03833(5) 0.0318(4) Uani 1 1 d . . . . .
C26 C 0.48632(16) 0.33924(13) 0.00161(5) 0.0433(5) Uani 1 1 d . . . . .
H26A H 0.442174 0.314059 -0.013042 0.065 Uiso 1 1 calc R U . . .
H26B H 0.538382 0.334626 -0.011967 0.065 Uiso 1 1 calc R U . . .
H26C H 0.473656 0.397404 0.005867 0.065 Uiso 1 1 calc R U . . .
Ni1' Ni 0.500000 0.250000 0.11563(19) 0.02562(10) Uani 0.0520(17) 2 d DS TU P A
2
O1' O 0.6227(14) 0.249(7) 0.129(3) 0.03(2) Uani 0.0520(17) 1 d D U P A 2
O2' O 0.501(4) 0.161(9) 0.154(4) 0.0281(3) Uani 0.0520(17) 1 d D U P A 2
C1' C 0.6374(14) 0.2014(12) 0.1567(5) 0.0283(4) Uani 0.0520(17) 1 d DG U P A 2
C2' C 0.5720(11) 0.1544(14) 0.1697(6) 0.0272(4) Uani 0.0520(17) 1 d DG U P A 2
C3' C 0.5820(11) 0.1045(12) 0.2007(6) 0.025(8) Uani 0.0520(17) 1 d DG U P A 2
C4' C 0.6575(14) 0.1016(14) 0.2189(5) 0.030(8) Uani 0.0520(17) 1 d G U P A 2
H4'A H 0.664319 0.067436 0.240090 0.036 Uiso 0.0520(17) 1 calc R U P A 2
C5' C 0.7229(10) 0.1486(14) 0.2059(6) 0.032(9) Uani 0.0520(17) 1 d G U P A 2
H5'A H 0.774447 0.146559 0.218313 0.038 Uiso 0.0520(17) 1 calc R U P A 2
C6' C 0.7129(11) 0.1985(11) 0.1749(6) 0.047(11) Uani 0.0520(17) 1 d DG U P A 2
C7' C 0.5115(17) 0.056(2) 0.2184(10) 0.04(3) Uani 0.0520(17) 1 d D U P A 2
C8' C 0.534(3) 0.001(3) 0.2515(12) 0.0487(6) Uani 0.0520(17) 1 d D U P A 2
H8'A H 0.582115 -0.032340 0.245102 0.073 Uiso 0.0520(17) 1 calc R U P A 2
H8'B H 0.547468 0.036101 0.272989 0.073 Uiso 0.0520(17) 1 calc R U P A 2
H8'C H 0.487733 -0.034400 0.257675 0.073 Uiso 0.0520(17) 1 calc R U P A 2
C9' C 0.474(3) -0.007(2) 0.1914(11) 0.032(9) Uani 0.0520(17) 1 d D U P A 2
H9'A H 0.516397 -0.045695 0.183538 0.048 Uiso 0.0520(17) 1 calc R U P A 2
H9'B H 0.429415 -0.036403 0.203932 0.048 Uiso 0.0520(17) 1 calc R U P A 2
H9'C H 0.452055 0.022136 0.169642 0.048 Uiso 0.0520(17) 1 calc R U P A 2
C10' C 0.437(3) 0.110(3) 0.2271(17) 0.055(13) Uani 0.0520(17) 1 d D U P A 2
H10D H 0.423759 0.143922 0.205445 0.083 Uiso 0.0520(17) 1 calc R U P A 2
H10E H 0.389653 0.074774 0.233110 0.083 Uiso 0.0520(17) 1 calc R U P A 2
H10F H 0.449388 0.145275 0.248424 0.083 Uiso 0.0520(17) 1 calc R U P A 2
C11' C 0.7860(14) 0.2497(14) 0.1614(8) 0.0377(4) Uani 0.0520(17) 1 d D U P A 2
C12' C 0.775(3) 0.3433(14) 0.1617(13) 0.0466(6) Uani 0.0520(17) 1 d D U P A 2
H12D H 0.756441 0.361026 0.186248 0.070 Uiso 0.0520(17) 1 calc R U P A 2
H12E H 0.828239 0.369503 0.156043 0.070 Uiso 0.0520(17) 1 calc R U P A 2
H12F H 0.734840 0.359151 0.142822 0.070 Uiso 0.0520(17) 1 calc R U P A 2
C13' C 0.815(3) 0.235(3) 0.1215(11) 0.0512(7) Uani 0.0520(17) 1 d D U P A 2
H13D H 0.768277 0.239725 0.104463 0.077 Uiso 0.0520(17) 1 calc R U P A 2
H13E H 0.856412 0.276891 0.114932 0.077 Uiso 0.0520(17) 1 calc R U P A 2
H13F H 0.839504 0.180463 0.119463 0.077 Uiso 0.0520(17) 1 calc R U P A 2
C14' C 0.8667(16) 0.240(4) 0.1829(19) 0.0403(6) Uani 0.0520(17) 1 d D U P A 2
H14D H 0.856418 0.248384 0.209501 0.060 Uiso 0.0520(17) 1 calc R U P A 2
H14E H 0.889232 0.185344 0.178706 0.060 Uiso 0.0520(17) 1 calc R U P A 2
H14F H 0.906141 0.281772 0.174175 0.060 Uiso 0.0520(17) 1 calc R U P A 2
C15' C 0.513(2) 0.4158(13) 0.0721(8) 0.022(10) Uani 0.0520(17) 1 d G U P A 2
C16' C 0.4381(16) 0.4565(19) 0.0692(5) 0.054(14) Uani 0.0520(17) 1 d DG U P A 2
C17' C 0.4334(17) 0.5403(19) 0.0767(8) 0.026(8) Uani 0.0520(17) 1 d G U P A 2
H17B H 0.382235 0.568108 0.074724 0.031 Uiso 0.0520(17) 1 calc R U P A 2
C18' C 0.504(2) 0.5832(13) 0.0872(9) 0.055(17) Uani 0.0520(17) 1 d G U P A 2
H18B H 0.500403 0.640437 0.092306 0.066 Uiso 0.0520(17) 1 calc R U P A 2
C19' C 0.5785(17) 0.5425(16) 0.0901(8) 0.0439(6) Uani 0.0520(17) 1 d G U P A 2
H19B H 0.626425 0.571838 0.097229 0.053 Uiso 0.0520(17) 1 calc R U P A 2
C20' C 0.5831(16) 0.4588(16) 0.0826(9) 0.0374(5) Uani 0.0520(17) 1 d DG U P A 2
C21' C 0.3585(14) 0.416(2) 0.0579(8) 0.0399(6) Uani 0.0520(17) 1 d D U P A 2
H21B H 0.370368 0.355617 0.055058 0.048 Uiso 0.0520(17) 1 calc R U P A 2
C22' C 0.277(2) 0.423(3) 0.0786(10) 0.0454(6) Uani 0.0520(17) 1 d D U P A 2
H22D H 0.234666 0.390628 0.065621 0.068 Uiso 0.0520(17) 1 calc R U P A 2
H22E H 0.283192 0.402020 0.104008 0.068 Uiso 0.0520(17) 1 calc R U P A 2
H22F H 0.259800 0.480720 0.079463 0.068 Uiso 0.0520(17) 1 calc R U P A 2
C23' C 0.337(3) 0.449(3) 0.0191(8) 0.0506(6) Uani 0.0520(17) 1 d D U P A 2
H23D H 0.356972 0.409954 0.000182 0.076 Uiso 0.0520(17) 1 calc R U P A 2
H23E H 0.363385 0.502162 0.015466 0.076 Uiso 0.0520(17) 1 calc R U P A 2
H23F H 0.277364 0.454466 0.016901 0.076 Uiso 0.0520(17) 1 calc R U P A 2
C24' C 0.660(3) 0.408(4) 0.079(2) 0.075(18) Uani 0.0520(17) 1 d D U P A 2
H24D H 0.645745 0.350736 0.073509 0.112 Uiso 0.0520(17) 1 calc R U P A 2
H24E H 0.694106 0.429758 0.058494 0.112 Uiso 0.0520(17) 1 calc R U P A 2
H24F H 0.691700 0.410470 0.102137 0.112 Uiso 0.0520(17) 1 calc R 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 O2 2.0110(12) 6_554 ?
Ni1 O2 2.0110(12) . ?
Ni1 O1 2.0476(13) 6_554 ?
Ni1 O1 2.0476(13) . ?
Ni1 N1 2.1018(15) 6_554 ?
Ni1 N1 2.1018(15) . ?
O1 C1 1.292(7) . ?
O2 C2 1.279(7) . ?
N1 C25 1.284(2) . ?
N1 C15' 1.43(2) . ?
N1 C15 1.445(3) . ?
N1 Ni1' 2.100(5) . ?
C1 C6 1.438(3) . ?
C1 C2 1.472(3) . ?
C2 C3 1.443(3) . ?
C3 C4 1.357(3) . ?
C3 C7 1.531(4) . ?
C4 C5 1.423(3) . ?
C5 C6 1.363(3) . ?
C6 C11 1.536(3) . ?
C7 C9 1.531(5) . ?
C7 C8 1.536(4) . ?
C7 C10 1.545(4) . ?
C11 C14 1.526(3) . ?
C11 C13 1.533(3) . ?
C11 C12 1.544(4) . ?
C15 C16 1.390(3) . ?
C15 C20 1.413(4) . ?
C16 C17 1.404(4) . ?
C16 C21 1.509(3) . ?
C17 C18 1.369(4) . ?
C18 C19 1.380(4) . ?
C19 C20 1.385(3) . ?
C20 C24 1.507(4) . ?
C21 C22 1.531(4) . ?
C21 C23 1.542(3) . ?
C25 C26 1.502(2) . ?
C25 C25 1.503(4) 6_554 ?
Ni1' O2' 2.010(5) . ?
Ni1' O1' 2.050(5) 6_554 ?
Ni1' O1' 2.050(5) . ?
O1' C1' 1.290(5) . ?
O2' C2' 1.290(5) . ?
C1' C2' 1.3900 . ?
C1' C6' 1.3900 . ?
C2' C3' 1.3900 . ?
C3' C4' 1.3900 . ?
C3' C7' 1.530(5) . ?
C4' C5' 1.3900 . ?
C5' C6' 1.3900 . ?
C6' C11' 1.530(5) . ?
C7' C10' 1.530(5) . ?
C7' C8' 1.530(5) . ?
C7' C9' 1.530(5) . ?
C11' C13' 1.529(5) . ?
C11' C14' 1.530(5) . ?
C11' C12' 1.531(5) . ?
C15' C16' 1.3900 . ?
C15' C20' 1.3900 . ?
C16' C17' 1.3900 . ?
C16' C21' 1.510(5) . ?
C17' C18' 1.3900 . ?
C18' C19' 1.3900 . ?
C19' C20' 1.3900 . ?
C20' C24' 1.511(5) . ?
C21' C22' 1.530(5) . ?
C21' C23' 1.532(5) . ?

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
O2 Ni1 O2 93.2(7) 6_554 . ?
O2 Ni1 O1 80.5(2) 6_554 6_554 ?
O2 Ni1 O1 85.88(12) . 6_554 ?
O2 Ni1 O1 85.88(12) 6_554 . ?
O2 Ni1 O1 80.5(2) . . ?
O1 Ni1 O1 160.2(3) 6_554 . ?
O2 Ni1 N1 171.3(3) 6_554 6_554 ?
O2 Ni1 N1 94.5(4) . 6_554 ?
O1 Ni1 N1 96.0(2) 6_554 6_554 ?
O1 Ni1 N1 99.39(11) . 6_554 ?
O2 Ni1 N1 94.5(4) 6_554 . ?
O2 Ni1 N1 171.3(3) . . ?
O1 Ni1 N1 99.39(11) 6_554 . ?
O1 Ni1 N1 96.0(2) . . ?
N1 Ni1 N1 78.10(8) 6_554 . ?
C1 O1 Ni1 110.8(3) . . ?
C2 O2 Ni1 112.7(3) . . ?
C25 N1 C15' 117.5(12) . . ?
C25 N1 C15 120.82(16) . . ?
C25 N1 Ni1' 114.41(18) . . ?
C15' N1 Ni1' 123.4(12) . . ?
C25 N1 Ni1 114.45(12) . . ?
C15 N1 Ni1 124.53(12) . . ?
O1 C1 C6 124.1(2) . . ?
O1 C1 C2 116.4(2) . . ?
C6 C1 C2 119.58(18) . . ?
O2 C2 C3 122.71(19) . . ?
O2 C2 C1 116.74(17) . . ?
C3 C2 C1 120.53(17) . . ?
C4 C3 C2 116.23(19) . . ?
C4 C3 C7 124.6(2) . . ?
C2 C3 C7 119.1(2) . . ?
C3 C4 C5 123.4(2) . . ?
C6 C5 C4 123.3(2) . . ?
C5 C6 C1 116.74(19) . . ?
C5 C6 C11 122.7(2) . . ?
C1 C6 C11 120.49(19) . . ?
C3 C7 C9 109.5(2) . . ?
C3 C7 C8 110.5(2) . . ?
C9 C7 C8 110.2(3) . . ?
C3 C7 C10 110.3(3) . . ?
C9 C7 C10 109.0(3) . . ?
C8 C7 C10 107.3(3) . . ?
C14 C11 C6 110.5(2) . . ?
C14 C11 C13 108.5(2) . . ?
C6 C11 C13 111.7(2) . . ?
C14 C11 C12 110.1(2) . . ?
C6 C11 C12 108.18(18) . . ?
C13 C11 C12 107.8(2) . . ?
C16 C15 C20 121.3(2) . . ?
C16 C15 N1 119.6(2) . . ?
C20 C15 N1 119.0(2) . . ?
C15 C16 C17 118.0(2) . . ?
C15 C16 C21 122.1(2) . . ?
C17 C16 C21 119.8(2) . . ?
C18 C17 C16 121.1(2) . . ?
C17 C18 C19 120.3(2) . . ?
C18 C19 C20 121.0(2) . . ?
C19 C20 C15 118.2(2) . . ?
C19 C20 C24 120.1(2) . . ?
C15 C20 C24 121.7(2) . . ?
C16 C21 C22 111.7(2) . . ?
C16 C21 C23 109.8(2) . . ?
C22 C21 C23 109.7(2) . . ?
N1 C25 C26 125.04(17) . . ?
N1 C25 C25 116.47(10) . 6_554 ?
C26 C25 C25 118.49(11) . 6_554 ?
O2' Ni1' O1' 81(5) . 6_554 ?
O2' Ni1' O1' 80.2(13) . . ?
O1' Ni1' O1' 153(6) 6_554 . ?
O2' Ni1' N1 172(5) . . ?
O1' Ni1' N1 96(4) 6_554 . ?
O1' Ni1' N1 104.8(5) . . ?
N1 Ni1' N1 78.2(3) 6_554 . ?
C1' O1' Ni1' 111.5(14) . . ?
C2' O2' Ni1' 111.0(13) . . ?
O1' C1' C2' 116.6(18) . . ?
O1' C1' C6' 123(2) . . ?
C2' C1' C6' 120.0 . . ?
O2' C2' C1' 120.1(17) . . ?
O2' C2' C3' 120(2) . . ?
C1' C2' C3' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' C7' 116.7(19) . . ?
C2' C3' C7' 123.1(19) . . ?
C3' C4' C5' 120.0 . . ?
C6' C5' C4' 120.0 . . ?
C5' C6' C1' 120.0 . . ?
C5' C6' C11' 118.7(15) . . ?
C1' C6' C11' 121.3(15) . . ?
C10' C7' C8' 111(3) . . ?
C10' C7' C3' 113(3) . . ?
C8' C7' C3' 116(3) . . ?
C10' C7' C9' 101(3) . . ?
C8' C7' C9' 102(3) . . ?
C3' C7' C9' 112(3) . . ?
C13' C11' C14' 101(2) . . ?
C13' C11' C6' 117.1(18) . . ?
C14' C11' C6' 117.0(18) . . ?
C13' C11' C12' 101(2) . . ?
C14' C11' C12' 101(2) . . ?
C6' C11' C12' 116.9(17) . . ?
C16' C15' C20' 120.0 . . ?
C16' C15' N1 104(2) . . ?
C20' C15' N1 135(2) . . ?
C17' C16' C15' 120.0 . . ?
C17' C16' C21' 116(3) . . ?
C15' C16' C21' 124(3) . . ?
C18' C17' C16' 120.0 . . ?
C17' C18' C19' 120.0 . . ?
C20' C19' C18' 120.0 . . ?
C19' C20' C15' 120.0 . . ?
C19' C20' C24' 127(3) . . ?
C15' C20' C24' 113(3) . . ?
C16' C21' C22' 125(3) . . ?
C16' C21' C23' 107(2) . . ?
C22' C21' C23' 102.6(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 C6 165.17(18) . . . . ?
Ni1 O1 C1 C2 -15.0(3) . . . . ?
Ni1 O2 C2 C3 -172.5(3) . . . . ?
Ni1 O2 C2 C1 9.2(8) . . . . ?
O1 C1 C2 O2 4.3(6) . . . . ?
C6 C1 C2 O2 -175.9(6) . . . . ?
O1 C1 C2 C3 -174.1(2) . . . . ?
C6 C1 C2 C3 5.8(3) . . . . ?
O2 C2 C3 C4 178.9(6) . . . . ?
C1 C2 C3 C4 -2.8(3) . . . . ?
O2 C2 C3 C7 -0.5(7) . . . . ?
C1 C2 C3 C7 177.8(2) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C7 C3 C4 C5 178.1(3) . . . . ?
C3 C4 C5 C6 2.7(4) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C4 C5 C6 C11 -177.8(2) . . . . ?
O1 C1 C6 C5 175.4(3) . . . . ?
C2 C1 C6 C5 -4.4(3) . . . . ?
O1 C1 C6 C11 -6.3(4) . . . . ?
C2 C1 C6 C11 173.84(19) . . . . ?
C4 C3 C7 C9 -115.9(3) . . . . ?
C2 C3 C7 C9 63.5(3) . . . . ?
C4 C3 C7 C8 122.5(3) . . . . ?
C2 C3 C7 C8 -58.1(4) . . . . ?
C4 C3 C7 C10 4.0(4) . . . . ?
C2 C3 C7 C10 -176.6(2) . . . . ?
C5 C6 C11 C14 -121.2(2) . . . . ?
C1 C6 C11 C14 60.7(3) . . . . ?
C5 C6 C11 C13 -0.2(4) . . . . ?
C1 C6 C11 C13 -178.3(2) . . . . ?
C5 C6 C11 C12 118.3(2) . . . . ?
C1 C6 C11 C12 -59.9(3) . . . . ?
C25 N1 C15 C16 -99.7(2) . . . . ?
Ni1 N1 C15 C16 85.8(2) . . . . ?
C25 N1 C15 C20 82.0(3) . . . . ?
Ni1 N1 C15 C20 -92.6(2) . . . . ?
C20 C15 C16 C17 2.2(3) . . . . ?
N1 C15 C16 C17 -176.10(19) . . . . ?
C20 C15 C16 C21 -174.3(2) . . . . ?
N1 C15 C16 C21 7.4(3) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C21 C16 C17 C18 175.6(2) . . . . ?
C16 C17 C18 C19 -1.6(4) . . . . ?
C17 C18 C19 C20 3.1(4) . . . . ?
C18 C19 C20 C15 -1.9(3) . . . . ?
C18 C19 C20 C24 -179.5(2) . . . . ?
C16 C15 C20 C19 -0.8(3) . . . . ?
N1 C15 C20 C19 177.52(19) . . . . ?
C16 C15 C20 C24 176.8(2) . . . . ?
N1 C15 C20 C24 -4.9(3) . . . . ?
C15 C16 C21 C22 -133.3(2) . . . . ?
C17 C16 C21 C22 50.3(3) . . . . ?
C15 C16 C21 C23 104.8(2) . . . . ?
C17 C16 C21 C23 -71.7(3) . . . . ?
C15' N1 C25 C26 -25.0(15) . . . . ?
C15 N1 C25 C26 3.4(3) . . . . ?
Ni1' N1 C25 C26 178.52(17) . . . . ?
Ni1 N1 C25 C26 178.52(17) . . . . ?
C15' N1 C25 C25 154.3(15) . . . 6_554 ?
C15 N1 C25 C25 -177.3(2) . . . 6_554 ?
Ni1' N1 C25 C25 -2.2(3) . . . 6_554 ?
Ni1 N1 C25 C25 -2.2(3) . . . 6_554 ?
Ni1' O1' C1' C2' 7(11) . . . . ?
Ni1' O1' C1' C6' -170(3) . . . . ?
Ni1' O2' C2' C1' -5(17) . . . . ?
Ni1' O2' C2' C3' 171(5) . . . . ?
O1' C1' C2' O2' -2(14) . . . . ?
C6' C1' C2' O2' 176(12) . . . . ?
O1' C1' C2' C3' -177(8) . . . . ?
C6' C1' C2' C3' 0.0 . . . . ?
O2' C2' C3' C4' -176(12) . . . . ?
C1' C2' C3' C4' 0.0 . . . . ?
O2' C2' C3' C7' 0(12) . . . . ?
C1' C2' C3' C7' 175(2) . . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
C7' C3' C4' C5' -176(2) . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C4' C5' C6' C1' 0.0 . . . . ?
C4' C5' C6' C11' 179.8(4) . . . . ?
O1' C1' C6' C5' 177(8) . . . . ?
C2' C1' C6' C5' 0.0 . . . . ?
O1' C1' C6' C11' -3(8) . . . . ?
C2' C1' C6' C11' -179.8(4) . . . . ?
C4' C3' C7' C10' 123(3) . . . . ?
C2' C3' C7' C10' -52(4) . . . . ?
C4' C3' C7' C8' -7(4) . . . . ?
C2' C3' C7' C8' 178(3) . . . . ?
C4' C3' C7' C9' -123(3) . . . . ?
C2' C3' C7' C9' 61(4) . . . . ?
C5' C6' C11' C13' 122(2) . . . . ?
C1' C6' C11' C13' -59(2) . . . . ?
C5' C6' C11' C14' 2(2) . . . . ?
C1' C6' C11' C14' -179(2) . . . . ?
C5' C6' C11' C12' -118(2) . . . . ?
C1' C6' C11' C12' 61(2) . . . . ?
C25 N1 C15' C16' 94.7(13) . . . . ?
Ni1' N1 C15' C16' -111.1(14) . . . . ?
C25 N1 C15' C20' -99.9(16) . . . . ?
Ni1' N1 C15' C20' 54(2) . . . . ?
C20' C15' C16' C17' 0.0 . . . . ?
N1 C15' C16' C17' 168(2) . . . . ?
C20' C15' C16' C21' 179.6(5) . . . . ?
N1 C15' C16' C21' -12(2) . . . . ?
C15' C16' C17' C18' 0.0 . . . . ?
C21' C16' C17' C18' -179.7(4) . . . . ?
C16' C17' C18' C19' 0.0 . . . . ?
C17' C18' C19' C20' 0.0 . . . . ?
C18' C19' C20' C15' 0.0 . . . . ?
C18' C19' C20' C24' 170(4) . . . . ?
C16' C15' C20' C19' 0.0 . . . . ?
N1 C15' C20' C19' -164(3) . . . . ?
C16' C15' C20' C24' -172(4) . . . . ?
N1 C15' C20' C24' 25(3) . . . . ?
C17' C16' C21' C22' -50(3) . . . . ?
C15' C16' C21' C22' 130(3) . . . . ?
C17' C16' C21' C23' 69(3) . . . . ?
C15' C16' C21' C23' -110(3) . . . . ?

_refine_diff_density_max         0.605
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_dad2ipr
_database_code_depnum_ccdc_archive 'CCDC 1905209'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2019-03-24 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H78 N4'
_chemical_formula_weight         807.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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.
;

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                   21.1226(4)
_cell_length_b                   10.1615(2)
_cell_length_c                   22.9105(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4917.43(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10440
_cell_measurement_theta_min      2.8421
_cell_measurement_theta_max      32.5450

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK, CrysAlisPro, Agilent Technologies (2012)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73788
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.848
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4826
_reflns_number_gt                3687
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2000)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+1.6694P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4826
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.07451(5) -0.15464(11) 0.15614(5) 0.0157(3) Uani 1 1 d . . . . .
N2 N -0.01861(5) -0.18569(12) 0.08202(5) 0.0161(3) Uani 1 1 d . . . . .
H2A H -0.0072(8) -0.2235(17) 0.1153(8) 0.030(5) Uiso 1 1 d . . . . .
C1 C 0.07894(6) -0.08222(14) 0.11038(6) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.02549(6) -0.08917(14) 0.06826(6) 0.0150(3) Uani 1 1 d . . . . .
C3 C 0.02381(6) -0.00467(15) 0.02207(6) 0.0159(3) Uani 1 1 d . . . . .
H3A H 0.0587(7) 0.0560(15) 0.0201(6) 0.014(4) Uiso 1 1 d . . . . .
C4 C 0.13337(7) 0.00983(17) 0.09782(7) 0.0291(4) Uani 1 1 d . . . . .
H4A H 0.166455 -0.002355 0.127320 0.044 Uiso 1 1 calc R U . . .
H4B H 0.118297 0.101004 0.098924 0.044 Uiso 1 1 calc R U . . .
H4C H 0.150694 -0.009420 0.059068 0.044 Uiso 1 1 calc R U . . .
C5 C 0.12316(6) -0.15403(14) 0.19945(6) 0.0163(3) Uani 1 1 d . . . . .
C6 C 0.11877(7) -0.06737(15) 0.24717(6) 0.0199(3) Uani 1 1 d . . . . .
C7 C 0.16690(7) -0.07182(15) 0.28917(7) 0.0228(3) Uani 1 1 d . . . . .
H7A H 0.165112 -0.013698 0.321611 0.027 Uiso 1 1 calc R U . . .
C8 C 0.21696(7) -0.15891(15) 0.28450(6) 0.0229(3) Uani 1 1 d . . . . .
H8A H 0.249520 -0.159023 0.313106 0.027 Uiso 1 1 calc R U . . .
C9 C 0.21955(7) -0.24616(15) 0.23792(6) 0.0216(3) Uani 1 1 d . . . . .
H9A H 0.253734 -0.306629 0.235301 0.026 Uiso 1 1 calc R U . . .
C10 C 0.17284(6) -0.24655(15) 0.19494(6) 0.0179(3) Uani 1 1 d . . . . .
C11 C 0.06351(8) 0.02791(17) 0.25371(7) 0.0281(4) Uani 1 1 d . . . . .
H11A H 0.033290 0.010714 0.220988 0.034 Uiso 1 1 calc R U . . .
C12 C 0.08493(11) 0.1708(2) 0.24911(12) 0.0653(7) Uani 1 1 d . . . . .
H12A H 0.105343 0.185150 0.211227 0.098 Uiso 1 1 calc R U . . .
H12B H 0.115094 0.190155 0.280462 0.098 Uiso 1 1 calc R U . . .
H12C H 0.048133 0.228986 0.252689 0.098 Uiso 1 1 calc R U . . .
C13 C 0.02775(9) 0.0076(2) 0.31094(8) 0.0437(5) Uani 1 1 d . . . . .
H13A H 0.014179 -0.084427 0.313904 0.065 Uiso 1 1 calc R U . . .
H13B H -0.009459 0.065128 0.311816 0.065 Uiso 1 1 calc R U . . .
H13C H 0.055587 0.028899 0.343827 0.065 Uiso 1 1 calc R U . . .
C14 C 0.17638(7) -0.34242(15) 0.14377(6) 0.0222(3) Uani 1 1 d . . . . .
H14A H 0.134327 -0.341455 0.123730 0.027 Uiso 1 1 calc R U . . .
C15 C 0.22607(8) -0.29773(17) 0.09956(7) 0.0321(4) Uani 1 1 d . . . . .
H15A H 0.213390 -0.213032 0.082775 0.048 Uiso 1 1 calc R U . . .
H15B H 0.229641 -0.363405 0.068403 0.048 Uiso 1 1 calc R U . . .
H15C H 0.267068 -0.288099 0.119128 0.048 Uiso 1 1 calc R U . . .
C16 C 0.18940(8) -0.48371(16) 0.16320(7) 0.0294(4) Uani 1 1 d . . . . .
H16A H 0.155645 -0.512972 0.189514 0.044 Uiso 1 1 calc R U . . .
H16B H 0.230132 -0.487430 0.183615 0.044 Uiso 1 1 calc R U . . .
H16C H 0.190782 -0.541327 0.128920 0.044 Uiso 1 1 calc R U . . .
C17 C -0.08569(6) -0.17699(14) 0.07116(6) 0.0159(3) Uani 1 1 d . . . . .
C18 C -0.12104(7) -0.07058(15) 0.09321(6) 0.0195(3) Uani 1 1 d . . . . .
C19 C -0.18620(7) -0.06845(17) 0.08189(7) 0.0256(4) Uani 1 1 d . . . . .
H19A H -0.210833 0.003533 0.095471 0.031 Uiso 1 1 calc R U . . .
C20 C -0.21535(7) -0.16866(17) 0.05145(7) 0.0277(4) Uani 1 1 d . . . . .
H20A H -0.259701 -0.165773 0.044695 0.033 Uiso 1 1 calc R U . . .
C21 C -0.18010(7) -0.27317(17) 0.03079(7) 0.0261(4) Uani 1 1 d . . . . .
H21A H -0.200721 -0.342121 0.010239 0.031 Uiso 1 1 calc R U . . .
C22 C -0.11473(7) -0.27955(15) 0.03951(6) 0.0192(3) Uani 1 1 d . . . . .
C23 C -0.09178(7) 0.03896(15) 0.12945(7) 0.0242(4) Uani 1 1 d . . . . .
H23A H -0.044933 0.024865 0.129930 0.029 Uiso 1 1 calc R U . . .
C24 C -0.10424(9) 0.17475(17) 0.10277(8) 0.0371(4) Uani 1 1 d . . . . .
H24A H -0.089735 0.175610 0.062143 0.056 Uiso 1 1 calc R U . . .
H24B H -0.081251 0.241798 0.125042 0.056 Uiso 1 1 calc R U . . .
H24C H -0.149712 0.193701 0.104061 0.056 Uiso 1 1 calc R U . . .
C25 C -0.11513(8) 0.03303(17) 0.19250(7) 0.0299(4) Uani 1 1 d . . . . .
H25A H -0.104137 -0.052521 0.209450 0.045 Uiso 1 1 calc R U . . .
H25B H -0.161183 0.044510 0.193295 0.045 Uiso 1 1 calc R U . . .
H25C H -0.095031 0.103289 0.215201 0.045 Uiso 1 1 calc R U . . .
C26 C -0.07617(7) -0.39141(15) 0.01320(7) 0.0236(4) Uani 1 1 d . . . . .
H26A H -0.035470 -0.397286 0.035341 0.028 Uiso 1 1 calc R U . . .
C27 C -0.05995(9) -0.36004(18) -0.05065(7) 0.0340(4) Uani 1 1 d . . . . .
H27A H -0.035100 -0.278693 -0.052386 0.051 Uiso 1 1 calc R U . . .
H27B H -0.099144 -0.348841 -0.072996 0.051 Uiso 1 1 calc R U . . .
H27C H -0.035268 -0.432554 -0.067295 0.051 Uiso 1 1 calc R U . . .
C28 C -0.10880(9) -0.52530(17) 0.01727(8) 0.0334(4) Uani 1 1 d . . . . .
H28A H -0.120769 -0.542529 0.057879 0.050 Uiso 1 1 calc R U . . .
H28B H -0.079742 -0.594072 0.003788 0.050 Uiso 1 1 calc R U . . .
H28C H -0.146806 -0.525166 -0.007264 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.2842(18) . ?
N1 C5 1.4285(17) . ?
N2 C2 1.3888(18) . ?
N2 C17 1.4415(18) . ?
C1 C2 1.4870(19) . ?
C1 C4 1.510(2) . ?
C2 C3 1.3631(19) . ?
C3 C3 1.430(3) 5 ?
C5 C6 1.407(2) . ?
C5 C10 1.413(2) . ?
C6 C7 1.401(2) . ?
C6 C11 1.524(2) . ?
C7 C8 1.383(2) . ?
C8 C9 1.388(2) . ?
C9 C10 1.394(2) . ?
C10 C14 1.526(2) . ?
C11 C12 1.525(3) . ?
C11 C13 1.527(2) . ?
C14 C15 1.528(2) . ?
C14 C16 1.528(2) . ?
C17 C18 1.408(2) . ?
C17 C22 1.410(2) . ?
C18 C19 1.401(2) . ?
C18 C23 1.520(2) . ?
C19 C20 1.379(2) . ?
C20 C21 1.381(2) . ?
C21 C22 1.397(2) . ?
C22 C26 1.523(2) . ?
C23 C25 1.527(2) . ?
C23 C24 1.532(2) . ?
C26 C28 1.528(2) . ?
C26 C27 1.536(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 120.81(12) . . ?
C2 N2 C17 125.22(12) . . ?
N1 C1 C2 116.58(12) . . ?
N1 C1 C4 124.47(13) . . ?
C2 C1 C4 118.94(12) . . ?
C3 C2 N2 127.14(13) . . ?
C3 C2 C1 119.58(13) . . ?
N2 C2 C1 113.28(12) . . ?
C2 C3 C3 127.53(17) . 5 ?
C6 C5 C10 121.49(13) . . ?
C6 C5 N1 119.68(13) . . ?
C10 C5 N1 118.72(13) . . ?
C7 C6 C5 117.77(14) . . ?
C7 C6 C11 120.59(14) . . ?
C5 C6 C11 121.64(13) . . ?
C8 C7 C6 121.49(14) . . ?
C7 C8 C9 119.88(14) . . ?
C8 C9 C10 121.12(14) . . ?
C9 C10 C5 118.18(13) . . ?
C9 C10 C14 120.64(13) . . ?
C5 C10 C14 121.16(12) . . ?
C6 C11 C12 111.78(15) . . ?
C6 C11 C13 112.16(14) . . ?
C12 C11 C13 109.58(17) . . ?
C10 C14 C15 110.69(13) . . ?
C10 C14 C16 112.64(12) . . ?
C15 C14 C16 110.41(13) . . ?
C18 C17 C22 121.44(13) . . ?
C18 C17 N2 120.43(13) . . ?
C22 C17 N2 118.10(13) . . ?
C19 C18 C17 117.82(14) . . ?
C19 C18 C23 119.29(14) . . ?
C17 C18 C23 122.88(13) . . ?
C20 C19 C18 121.38(15) . . ?
C19 C20 C21 120.03(14) . . ?
C20 C21 C22 121.33(15) . . ?
C21 C22 C17 117.98(14) . . ?
C21 C22 C26 120.46(14) . . ?
C17 C22 C26 121.51(13) . . ?
C18 C23 C25 110.88(13) . . ?
C18 C23 C24 111.83(13) . . ?
C25 C23 C24 110.94(13) . . ?
C22 C26 C28 113.54(13) . . ?
C22 C26 C27 109.96(13) . . ?
C28 C26 C27 110.09(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -179.45(12) . . . . ?
C5 N1 C1 C4 -0.9(2) . . . . ?
C17 N2 C2 C3 -33.0(2) . . . . ?
C17 N2 C2 C1 146.75(13) . . . . ?
N1 C1 C2 C3 172.92(13) . . . . ?
C4 C1 C2 C3 -5.7(2) . . . . ?
N1 C1 C2 N2 -6.82(18) . . . . ?
C4 C1 C2 N2 174.51(13) . . . . ?
N2 C2 C3 C3 0.7(3) . . . 5 ?
C1 C2 C3 C3 -178.97(17) . . . 5 ?
C1 N1 C5 C6 92.06(17) . . . . ?
C1 N1 C5 C10 -91.63(17) . . . . ?
C10 C5 C6 C7 2.6(2) . . . . ?
N1 C5 C6 C7 178.81(13) . . . . ?
C10 C5 C6 C11 -176.94(14) . . . . ?
N1 C5 C6 C11 -0.7(2) . . . . ?
C5 C6 C7 C8 -0.5(2) . . . . ?
C11 C6 C7 C8 179.03(14) . . . . ?
C6 C7 C8 C9 -1.2(2) . . . . ?
C7 C8 C9 C10 1.0(2) . . . . ?
C8 C9 C10 C5 1.1(2) . . . . ?
C8 C9 C10 C14 179.66(14) . . . . ?
C6 C5 C10 C9 -2.9(2) . . . . ?
N1 C5 C10 C9 -179.12(13) . . . . ?
C6 C5 C10 C14 178.53(13) . . . . ?
N1 C5 C10 C14 2.3(2) . . . . ?
C7 C6 C11 C12 65.9(2) . . . . ?
C5 C6 C11 C12 -114.54(19) . . . . ?
C7 C6 C11 C13 -57.6(2) . . . . ?
C5 C6 C11 C13 121.93(17) . . . . ?
C9 C10 C14 C15 -75.70(17) . . . . ?
C5 C10 C14 C15 102.86(16) . . . . ?
C9 C10 C14 C16 48.45(19) . . . . ?
C5 C10 C14 C16 -132.99(14) . . . . ?
C2 N2 C17 C18 -55.65(19) . . . . ?
C2 N2 C17 C22 126.16(15) . . . . ?
C22 C17 C18 C19 -1.0(2) . . . . ?
N2 C17 C18 C19 -179.15(13) . . . . ?
C22 C17 C18 C23 177.61(13) . . . . ?
N2 C17 C18 C23 -0.5(2) . . . . ?
C17 C18 C19 C20 1.6(2) . . . . ?
C23 C18 C19 C20 -177.08(14) . . . . ?
C18 C19 C20 C21 -0.8(2) . . . . ?
C19 C20 C21 C22 -0.7(2) . . . . ?
C20 C21 C22 C17 1.2(2) . . . . ?
C20 C21 C22 C26 -176.27(14) . . . . ?
C18 C17 C22 C21 -0.4(2) . . . . ?
N2 C17 C22 C21 177.82(13) . . . . ?
C18 C17 C22 C26 177.11(13) . . . . ?
N2 C17 C22 C26 -4.7(2) . . . . ?
C19 C18 C23 C25 67.19(18) . . . . ?
C17 C18 C23 C25 -111.43(16) . . . . ?
C19 C18 C23 C24 -57.21(18) . . . . ?
C17 C18 C23 C24 124.17(15) . . . . ?
C21 C22 C26 C28 -40.8(2) . . . . ?
C17 C22 C26 C28 141.80(14) . . . . ?
C21 C22 C26 C27 83.03(17) . . . . ?
C17 C22 C26 C27 -94.37(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A N1 0.887(18) 2.084(17) 2.6175(16) 117.8(14) .

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_niqdad
_database_code_depnum_ccdc_archive 'CCDC 1905208'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2019-03-24 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H120 N2 Ni O6'
_chemical_formula_weight         1240.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.479(3)
_cell_length_b                   14.943(2)
_cell_length_c                   23.534(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.810(3)
_cell_angle_gamma                90
_cell_volume                     7544.2(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            dark_green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_F_000             2712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.306
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5237
_exptl_absorpt_correction_T_max  0.9475
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26291
_diffrn_reflns_av_unetI/netI     0.2283
_diffrn_reflns_av_R_equivalents  0.2781
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.899
_diffrn_reflns_theta_max         24.499
_diffrn_reflns_theta_full        24.499
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6205
_reflns_number_gt                2929
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6205
_refine_ls_number_parameters     417
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1854
_refine_ls_R_factor_gt           0.0896
_refine_ls_wR_factor_ref         0.1554
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.35309(6) 0.750000 0.0203(3) Uani 1 2 d S T P . .
C1 C 0.5272(2) -0.1682(3) 0.76941(19) 0.0196(12) Uani 1 1 d . . . . .
H1A H 0.5493(18) -0.113(3) 0.7819(17) 0.021(13) Uiso 1 1 d . . . . .
O1 O 0.44790(13) -0.3768(2) 0.81869(12) 0.0220(8) Uani 1 1 d . . . . .
O2 O 0.55715(13) -0.4393(2) 0.79191(13) 0.0226(8) Uani 1 1 d . . . . .
O3 O 0.47114(15) 0.0108(2) 0.79865(14) 0.0331(9) Uani 1 1 d . . . . .
N1 N 0.55141(17) -0.2432(3) 0.78465(16) 0.0202(10) Uani 1 1 d . . . . .
C2 C 0.6062(2) -0.2375(3) 0.8232(2) 0.0212(12) Uani 1 1 d . . . . .
C3 C 0.6648(2) -0.2349(3) 0.7997(2) 0.0284(13) Uani 1 1 d . . . . .
C4 C 0.7164(2) -0.2241(3) 0.8374(2) 0.0331(14) Uani 1 1 d . . . . .
H4A H 0.756835 -0.220903 0.822923 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7100(2) -0.2181(4) 0.8945(3) 0.0412(15) Uani 1 1 d . . . . .
H5A H 0.745957 -0.210999 0.919294 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6518(2) -0.2222(3) 0.9167(2) 0.0358(14) Uani 1 1 d . . . . .
H6A H 0.648280 -0.217742 0.956727 0.043 Uiso 1 1 calc R U . . .
C7 C 0.5981(2) -0.2327(3) 0.8816(2) 0.0257(13) Uani 1 1 d . . . . .
C8 C 0.6715(2) -0.2407(4) 0.7360(2) 0.0311(14) Uani 1 1 d . . . . .
H8A H 0.634787 -0.274230 0.719240 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6711(2) -0.1466(4) 0.7093(2) 0.0518(17) Uani 1 1 d . . . . .
H9A H 0.630287 -0.118694 0.713672 0.078 Uiso 1 1 calc R U . . .
H9B H 0.678981 -0.151412 0.668709 0.078 Uiso 1 1 calc R U . . .
H9C H 0.703573 -0.109875 0.728342 0.078 Uiso 1 1 calc R U . . .
C10 C 0.7300(2) -0.2909(4) 0.7212(2) 0.0372(15) Uani 1 1 d . . . . .
H10A H 0.729391 -0.351027 0.737806 0.056 Uiso 1 1 calc R U . . .
H10B H 0.766848 -0.258539 0.736389 0.056 Uiso 1 1 calc R U . . .
H10C H 0.731573 -0.295668 0.679725 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5349(2) -0.2370(3) 0.9067(2) 0.0286(13) Uani 1 1 d . . . . .
H11A H 0.505093 -0.262564 0.877006 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5344(2) -0.2982(4) 0.9581(2) 0.0373(14) Uani 1 1 d . . . . .
H12A H 0.548658 -0.357991 0.947566 0.056 Uiso 1 1 calc R U . . .
H12B H 0.491995 -0.302120 0.971444 0.056 Uiso 1 1 calc R U . . .
H12C H 0.562342 -0.274073 0.988545 0.056 Uiso 1 1 calc R U . . .
C13 C 0.5112(2) -0.1427(4) 0.9214(2) 0.0383(14) Uani 1 1 d . . . . .
H13A H 0.506940 -0.106648 0.886685 0.057 Uiso 1 1 calc R U . . .
H13B H 0.541103 -0.113992 0.948485 0.057 Uiso 1 1 calc R U . . .
H13C H 0.470654 -0.147526 0.938507 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4721(2) -0.4414(3) 0.8501(2) 0.0265(13) Uani 1 1 d . . . . .
C15 C 0.5344(2) -0.4718(3) 0.8368(2) 0.0242(12) Uani 1 1 d . . . . .
C16 C 0.5677(2) -0.5373(3) 0.8725(2) 0.0240(12) Uani 1 1 d . . . . .
C17 C 0.5365(2) -0.5664(3) 0.9176(2) 0.0274(13) Uani 1 1 d . . . . .
H17A H 0.557517 -0.606288 0.943470 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4746(2) -0.5411(3) 0.9288(2) 0.0309(13) Uani 1 1 d . . . . .
H18A H 0.456172 -0.567662 0.960565 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4397(2) -0.4809(3) 0.8968(2) 0.0243(12) Uani 1 1 d . . . . .
C20 C 0.6329(2) -0.5650(3) 0.8583(2) 0.0266(13) Uani 1 1 d . . . . .
C21 C 0.6319(2) -0.6081(4) 0.7992(2) 0.0422(15) Uani 1 1 d . . . . .
H21A H 0.614735 -0.565494 0.770868 0.063 Uiso 1 1 calc R U . . .
H21B H 0.605759 -0.661878 0.798960 0.063 Uiso 1 1 calc R U . . .
H21C H 0.674373 -0.624395 0.789966 0.063 Uiso 1 1 calc R U . . .
C22 C 0.6764(2) -0.4836(3) 0.8610(2) 0.0386(15) Uani 1 1 d . . . . .
H22A H 0.662616 -0.440304 0.831726 0.058 Uiso 1 1 calc R U . . .
H22B H 0.719023 -0.502852 0.854323 0.058 Uiso 1 1 calc R U . . .
H22C H 0.675242 -0.455747 0.898591 0.058 Uiso 1 1 calc R U . . .
C23 C 0.6598(2) -0.6359(4) 0.9003(2) 0.0401(14) Uani 1 1 d . . . . .
H23A H 0.661786 -0.611120 0.938872 0.060 Uiso 1 1 calc R U . . .
H23B H 0.701748 -0.652723 0.889676 0.060 Uiso 1 1 calc R U . . .
H23C H 0.632848 -0.688862 0.898955 0.060 Uiso 1 1 calc R U . . .
C24 C 0.3719(2) -0.4604(3) 0.9053(2) 0.0275(13) Uani 1 1 d . . . . .
C25 C 0.3625(2) -0.3605(3) 0.9188(2) 0.0304(13) Uani 1 1 d . . . . .
H25A H 0.383383 -0.346221 0.955617 0.046 Uiso 1 1 calc R U . . .
H25B H 0.317865 -0.347760 0.920187 0.046 Uiso 1 1 calc R U . . .
H25C H 0.380332 -0.323961 0.889022 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3468(2) -0.5149(4) 0.9543(2) 0.0377(14) Uani 1 1 d . . . . .
H26A H 0.351012 -0.578903 0.946179 0.057 Uiso 1 1 calc R U . . .
H26B H 0.302740 -0.500431 0.958346 0.057 Uiso 1 1 calc R U . . .
H26C H 0.370563 -0.500342 0.989695 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3337(2) -0.4848(4) 0.8510(2) 0.0356(14) Uani 1 1 d . . . . .
H27A H 0.337479 -0.549049 0.843699 0.053 Uiso 1 1 calc R U . . .
H27B H 0.349265 -0.451142 0.818847 0.053 Uiso 1 1 calc R U . . .
H27C H 0.289805 -0.469669 0.855529 0.053 Uiso 1 1 calc R U . . .
C28 C 0.4814(2) 0.0834(4) 0.7777(2) 0.0266(13) Uani 1 1 d . . . . .
C29 C 0.4604(2) 0.1696(4) 0.8016(2) 0.0370(15) Uani 1 1 d . . . . .
C30 C 0.4812(2) 0.2425(4) 0.7746(2) 0.0469(18) Uani 1 1 d . . . . .
H30A H 0.470019 0.299218 0.789252 0.056 Uiso 1 1 calc R U . . .
C31 C 0.4200(2) 0.1699(4) 0.8524(2) 0.0451(16) Uani 1 1 d . . . . .
C32 C 0.3614(2) 0.1129(4) 0.8402(2) 0.0447(16) Uani 1 1 d . . . . .
H32A H 0.373539 0.050698 0.833484 0.067 Uiso 1 1 calc R U . . .
H32B H 0.338274 0.136116 0.806428 0.067 Uiso 1 1 calc R U . . .
H32C H 0.334894 0.115408 0.872925 0.067 Uiso 1 1 calc R U . . .
C33 C 0.4000(3) 0.2646(4) 0.8668(3) 0.068(2) Uani 1 1 d . . . . .
H33A H 0.436889 0.300388 0.877759 0.102 Uiso 1 1 calc R U . . .
H33B H 0.372053 0.262726 0.898501 0.102 Uiso 1 1 calc R U . . .
H33C H 0.378213 0.291529 0.833521 0.102 Uiso 1 1 calc R U . . .
C34 C 0.4566(3) 0.1309(5) 0.9048(2) 0.063(2) Uani 1 1 d . . . . .
H34A H 0.471234 0.070635 0.895909 0.094 Uiso 1 1 calc R U . . .
H34B H 0.429344 0.127987 0.936929 0.094 Uiso 1 1 calc R U . . .
H34C H 0.492427 0.169387 0.914726 0.094 Uiso 1 1 calc R U . . .
C1S C 0.3313(3) 0.0917(6) 0.4621(3) 0.112(3) Uani 1 1 d D U . . .
H1SA H 0.335260 0.135204 0.431350 0.169 Uiso 0.537(6) 1 calc R U P A 1
H1SB H 0.357706 0.039729 0.455386 0.169 Uiso 0.537(6) 1 calc R U P A 1
H1SC H 0.287719 0.072478 0.463278 0.169 Uiso 0.537(6) 1 calc R U P A 1
H1SD H 0.340383 0.065587 0.425264 0.169 Uiso 0.463(6) 1 calc R U P A 2
H1SE H 0.286015 0.095240 0.465415 0.169 Uiso 0.463(6) 1 calc R U P A 2
H1SF H 0.349204 0.151938 0.465070 0.169 Uiso 0.463(6) 1 calc R U P A 2
C2S C 0.3516(7) 0.1348(7) 0.5186(3) 0.100(4) Uani 0.537(6) 1 d D U P A 1
H2SA H 0.395277 0.155263 0.516902 0.150 Uiso 0.537(6) 1 calc R U P A 1
H2SB H 0.325289 0.188012 0.524795 0.150 Uiso 0.537(6) 1 calc R U P A 1
C2S' C 0.3597(7) 0.0329(9) 0.5101(3) 0.100(4) Uani 0.463(6) 1 d D U P A 2
H2SC H 0.342052 -0.028203 0.506685 0.150 Uiso 0.463(6) 1 calc R U P A 2
H2SD H 0.405302 0.028551 0.506341 0.150 Uiso 0.463(6) 1 calc R U P A 2
C3S C 0.3466(3) 0.0711(5) 0.5684(3) 0.077(2) Uani 1 1 d D U . . .
H3SA H 0.302875 0.050127 0.568255 0.115 Uiso 0.537(6) 1 calc R U P A 1
H3SB H 0.372684 0.018261 0.560793 0.115 Uiso 0.537(6) 1 calc R U P A 1
H3SC H 0.360351 0.134371 0.569700 0.115 Uiso 0.463(6) 1 calc R U P A 2
H3SD H 0.300997 0.070491 0.572808 0.115 Uiso 0.463(6) 1 calc R U P A 2
C4S C 0.3644(7) 0.1031(7) 0.6280(3) 0.089(4) Uani 0.537(6) 1 d D U P A 1
H4SA H 0.408582 0.122160 0.628599 0.134 Uiso 0.537(6) 1 calc R U P A 1
H4SB H 0.339320 0.157125 0.635270 0.134 Uiso 0.537(6) 1 calc R U P A 1
C4S' C 0.3781(7) 0.0217(10) 0.6185(3) 0.089(4) Uani 0.463(6) 1 d D U P A 2
H4SC H 0.373052 -0.043229 0.611278 0.134 Uiso 0.463(6) 1 calc R U P A 2
H4SD H 0.423290 0.034769 0.618437 0.134 Uiso 0.463(6) 1 calc R U P A 2
C5S C 0.3574(3) 0.0399(6) 0.6775(3) 0.104(3) Uani 1 1 d D U . . .
H5SA H 0.370690 0.070015 0.713044 0.156 Uiso 0.537(6) 1 calc R U P A 1
H5SB H 0.313620 0.021874 0.679132 0.156 Uiso 0.537(6) 1 calc R U P A 1
H5SC H 0.383256 -0.013279 0.672425 0.156 Uiso 0.537(6) 1 calc R U P A 1
H5SD H 0.381886 0.003206 0.704943 0.156 Uiso 0.463(6) 1 calc R U P A 2
H5SE H 0.363617 0.103319 0.686631 0.156 Uiso 0.463(6) 1 calc R U P A 2
H5SF H 0.313105 0.024896 0.679433 0.156 Uiso 0.463(6) 1 calc R 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 O2 2.005(3) . ?
Ni1 O2 2.005(3) 2_656 ?
Ni1 O1 2.042(3) 2_656 ?
Ni1 O1 2.042(3) . ?
Ni1 N1 2.120(4) 2_656 ?
Ni1 N1 2.120(4) . ?
C1 N1 1.279(6) . ?
C1 C1 1.447(9) 2_656 ?
O1 C14 1.308(5) . ?
O2 C15 1.282(5) . ?
O3 C28 1.216(5) . ?
N1 C2 1.452(6) . ?
C2 C7 1.397(6) . ?
C2 C3 1.400(6) . ?
C3 C4 1.395(6) . ?
C3 C8 1.515(7) . ?
C4 C5 1.360(7) . ?
C5 C6 1.380(7) . ?
C6 C7 1.395(6) . ?
C7 C11 1.509(6) . ?
C8 C10 1.519(6) . ?
C8 C9 1.540(7) . ?
C11 C12 1.516(6) . ?
C11 C13 1.543(7) . ?
C14 C19 1.456(6) . ?
C14 C15 1.461(6) . ?
C15 C16 1.454(6) . ?
C16 C17 1.354(6) . ?
C16 C20 1.514(6) . ?
C17 C18 1.419(6) . ?
C18 C19 1.373(6) . ?
C19 C24 1.510(6) . ?
C20 C21 1.531(6) . ?
C20 C22 1.532(7) . ?
C20 C23 1.541(6) . ?
C24 C27 1.530(6) . ?
C24 C26 1.531(6) . ?
C24 C25 1.541(7) . ?
C28 C29 1.486(7) . ?
C28 C28 1.560(10) 2_656 ?
C29 C30 1.349(7) . ?
C29 C31 1.513(7) . ?
C30 C30 1.442(11) 2_656 ?
C31 C33 1.522(7) . ?
C31 C32 1.535(7) . ?
C31 C34 1.542(7) . ?
C1S C2S 1.521(5) . ?
C1S C2S' 1.534(5) . ?
C2S C3S 1.517(5) . ?
C2S' C3S 1.525(5) . ?
C3S C4S 1.514(5) . ?
C3S C4S' 1.523(5) . ?
C4S C5S 1.513(5) . ?
C4S' C5S 1.503(5) . ?

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
O2 Ni1 O2 100.05(18) . 2_656 ?
O2 Ni1 O1 86.08(12) . 2_656 ?
O2 Ni1 O1 81.09(12) 2_656 2_656 ?
O2 Ni1 O1 81.08(12) . . ?
O2 Ni1 O1 86.08(12) 2_656 . ?
O1 Ni1 O1 159.98(18) 2_656 . ?
O2 Ni1 N1 169.05(15) . 2_656 ?
O2 Ni1 N1 90.79(14) 2_656 2_656 ?
O1 Ni1 N1 97.21(13) 2_656 2_656 ?
O1 Ni1 N1 98.27(13) . 2_656 ?
O2 Ni1 N1 90.79(14) . . ?
O2 Ni1 N1 169.05(15) 2_656 . ?
O1 Ni1 N1 98.27(13) 2_656 . ?
O1 Ni1 N1 97.21(13) . . ?
N1 Ni1 N1 78.4(2) 2_656 . ?
N1 C1 C1 118.8(3) . 2_656 ?
C14 O1 Ni1 110.9(3) . . ?
C15 O2 Ni1 113.6(3) . . ?
C1 N1 C2 115.5(4) . . ?
C1 N1 Ni1 112.0(3) . . ?
C2 N1 Ni1 132.5(3) . . ?
C7 C2 C3 123.1(5) . . ?
C7 C2 N1 118.8(4) . . ?
C3 C2 N1 118.1(4) . . ?
C4 C3 C2 116.9(5) . . ?
C4 C3 C8 121.7(4) . . ?
C2 C3 C8 121.4(4) . . ?
C5 C4 C3 121.4(5) . . ?
C4 C5 C6 120.5(5) . . ?
C5 C6 C7 121.3(5) . . ?
C6 C7 C2 116.7(4) . . ?
C6 C7 C11 120.5(5) . . ?
C2 C7 C11 122.8(4) . . ?
C3 C8 C10 112.1(4) . . ?
C3 C8 C9 110.7(4) . . ?
C10 C8 C9 110.3(4) . . ?
C7 C11 C12 112.3(4) . . ?
C7 C11 C13 111.2(4) . . ?
C12 C11 C13 110.9(4) . . ?
O1 C14 C19 122.3(4) . . ?
O1 C14 C15 116.8(4) . . ?
C19 C14 C15 120.8(5) . . ?
O2 C15 C16 122.3(4) . . ?
O2 C15 C14 116.7(4) . . ?
C16 C15 C14 121.0(5) . . ?
C17 C16 C15 114.9(4) . . ?
C17 C16 C20 125.7(4) . . ?
C15 C16 C20 119.4(4) . . ?
C16 C17 C18 124.3(5) . . ?
C19 C18 C17 124.4(5) . . ?
C18 C19 C14 114.3(4) . . ?
C18 C19 C24 124.4(5) . . ?
C14 C19 C24 121.2(4) . . ?
C16 C20 C21 110.0(4) . . ?
C16 C20 C22 110.0(4) . . ?
C21 C20 C22 110.7(4) . . ?
C16 C20 C23 111.6(4) . . ?
C21 C20 C23 106.4(4) . . ?
C22 C20 C23 108.1(4) . . ?
C19 C24 C27 108.8(4) . . ?
C19 C24 C26 111.7(4) . . ?
C27 C24 C26 107.9(4) . . ?
C19 C24 C25 111.2(4) . . ?
C27 C24 C25 109.4(4) . . ?
C26 C24 C25 107.9(4) . . ?
O3 C28 C29 123.7(5) . . ?
O3 C28 C28 116.7(3) . 2_656 ?
C29 C28 C28 119.6(3) . 2_656 ?
C30 C29 C28 114.1(5) . . ?
C30 C29 C31 126.0(5) . . ?
C28 C29 C31 119.9(5) . . ?
C29 C30 C30 126.1(3) . 2_656 ?
C29 C31 C33 110.9(5) . . ?
C29 C31 C32 110.3(4) . . ?
C33 C31 C32 108.7(4) . . ?
C29 C31 C34 110.0(4) . . ?
C33 C31 C34 108.1(5) . . ?
C32 C31 C34 108.8(5) . . ?
C3S C2S C1S 112.4(7) . . ?
C3S C2S' C1S 111.3(7) . . ?
C4S C3S C2S 119.6(7) . . ?
C4S' C3S C2S' 114.9(6) . . ?
C5S C4S C3S 119.1(7) . . ?
C5S C4S' C3S 119.2(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 N1 C2 179.4(5) 2_656 . . . ?
C1 C1 N1 Ni1 -2.8(7) 2_656 . . . ?
C1 N1 C2 C7 86.8(5) . . . . ?
Ni1 N1 C2 C7 -90.4(5) . . . . ?
C1 N1 C2 C3 -91.7(5) . . . . ?
Ni1 N1 C2 C3 91.0(5) . . . . ?
C7 C2 C3 C4 -2.1(7) . . . . ?
N1 C2 C3 C4 176.3(4) . . . . ?
C7 C2 C3 C8 179.7(5) . . . . ?
N1 C2 C3 C8 -1.8(7) . . . . ?
C2 C3 C4 C5 1.2(7) . . . . ?
C8 C3 C4 C5 179.3(5) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C5 C6 C7 C2 -1.0(7) . . . . ?
C5 C6 C7 C11 -180.0(5) . . . . ?
C3 C2 C7 C6 2.0(7) . . . . ?
N1 C2 C7 C6 -176.4(4) . . . . ?
C3 C2 C7 C11 -179.0(4) . . . . ?
N1 C2 C7 C11 2.6(7) . . . . ?
C4 C3 C8 C10 36.6(7) . . . . ?
C2 C3 C8 C10 -145.4(5) . . . . ?
C4 C3 C8 C9 -87.0(6) . . . . ?
C2 C3 C8 C9 91.0(6) . . . . ?
C6 C7 C11 C12 -45.5(6) . . . . ?
C2 C7 C11 C12 135.6(5) . . . . ?
C6 C7 C11 C13 79.4(6) . . . . ?
C2 C7 C11 C13 -99.5(5) . . . . ?
Ni1 O1 C14 C19 -170.6(3) . . . . ?
Ni1 O1 C14 C15 10.3(5) . . . . ?
Ni1 O2 C15 C16 178.4(4) . . . . ?
Ni1 O2 C15 C14 -0.3(5) . . . . ?
O1 C14 C15 O2 -7.1(6) . . . . ?
C19 C14 C15 O2 173.8(4) . . . . ?
O1 C14 C15 C16 174.2(4) . . . . ?
C19 C14 C15 C16 -4.9(7) . . . . ?
O2 C15 C16 C17 -178.6(4) . . . . ?
C14 C15 C16 C17 0.0(7) . . . . ?
O2 C15 C16 C20 3.2(7) . . . . ?
C14 C15 C16 C20 -178.1(4) . . . . ?
C15 C16 C17 C18 3.9(7) . . . . ?
C20 C16 C17 C18 -178.0(5) . . . . ?
C16 C17 C18 C19 -3.2(8) . . . . ?
C17 C18 C19 C14 -1.8(7) . . . . ?
C17 C18 C19 C24 174.1(5) . . . . ?
O1 C14 C19 C18 -173.5(4) . . . . ?
C15 C14 C19 C18 5.6(7) . . . . ?
O1 C14 C19 C24 10.5(7) . . . . ?
C15 C14 C19 C24 -170.5(4) . . . . ?
C17 C16 C20 C21 120.9(5) . . . . ?
C15 C16 C20 C21 -61.2(6) . . . . ?
C17 C16 C20 C22 -116.9(5) . . . . ?
C15 C16 C20 C22 61.0(6) . . . . ?
C17 C16 C20 C23 3.1(7) . . . . ?
C15 C16 C20 C23 -179.0(4) . . . . ?
C18 C19 C24 C27 -118.9(5) . . . . ?
C14 C19 C24 C27 56.7(6) . . . . ?
C18 C19 C24 C26 0.1(7) . . . . ?
C14 C19 C24 C26 175.7(4) . . . . ?
C18 C19 C24 C25 120.6(5) . . . . ?
C14 C19 C24 C25 -63.8(6) . . . . ?
O3 C28 C29 C30 174.7(5) . . . . ?
C28 C28 C29 C30 -5.8(7) 2_656 . . . ?
O3 C28 C29 C31 -4.4(7) . . . . ?
C28 C28 C29 C31 175.1(5) 2_656 . . . ?
C28 C29 C30 C30 2.1(9) . . . 2_656 ?
C31 C29 C30 C30 -178.9(6) . . . 2_656 ?
C30 C29 C31 C33 5.3(7) . . . . ?
C28 C29 C31 C33 -175.7(4) . . . . ?
C30 C29 C31 C32 125.8(6) . . . . ?
C28 C29 C31 C32 -55.3(6) . . . . ?
C30 C29 C31 C34 -114.3(6) . . . . ?
C28 C29 C31 C34 64.7(6) . . . . ?
C1S C2S C3S C4S -179.5(10) . . . . ?
C1S C2S' C3S C4S' -174.7(11) . . . . ?
C2S C3S C4S C5S 178.1(10) . . . . ?
C2S' C3S C4S' C5S -166.2(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A O3 0.99(4) 2.54(4) 3.026(6) 110(3) .

_refine_diff_density_max         0.696
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.069


