# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_a_a
_database_code_depnum_ccdc_archive 'CCDC 2491444'
_audit_update_record             
;
2025-10-20 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_audit_creation_date             2025-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT420_a_a                 
;
PROBLEM: D-H Bond Without Acceptor  O9       --H9B      .     Please Check
RESPONSE: Checked, no suitable hydrogen bonding acceptors found for
 O9-H9B and O17-H17C.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H42 N4 Ni2 O14, 5.75(H2 O)'
_chemical_formula_sum            'C36 H53.50 N4 Ni2 O19.75'
_chemical_formula_weight         975.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.841(9)
_cell_length_b                   19.441(15)
_cell_length_c                   23.234(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.01(3)
_cell_angle_gamma                90
_cell_volume                     4402(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2046
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately coated
 with PDMS (polydimethylsiloxane/Dimethicone, CAS: 9006-65-9 on a glass slide.
 A suitable single crystal was selected and mounted on a glass fiber using
 vacuum silicone grease as adhesive. The glass fiber with single crystal was
 mounted on copper pin with solid paraffin. Operator: DJ_Tokyo.
;
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44708
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.329
_diffrn_reflns_theta_min         2.057
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7099
_reflns_number_total             8683
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8683
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+2.4124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0873
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7C,H7D} of O7, {H15A,H15B} of O15, All C(H,H) groups
 At 1.5 times of:
  {H4A,H4B} of O4, {H1A,H1B} of O1, {H6A,H6B} of O6, {H8A,H8B} of O8, {H5A,
  H5B} of O5, {H2A,H2B} of O2, {H17C,H17D} of O17, {H9A,H9B} of O9, {H19A,H19B}
  of O19, {H14A,H14B} of O14
2. Others
 Fixed Sof: O19(0.75) H19A(0.75) H19B(0.75)
3.a Riding coordinates:
 O7(H7C,H7D), O15(H15A,H15B), O19(H19A,H19B)
3.b Free rotating group:
 O2(H2A,H2B), O9(H9A,H9B), O17(H17C,H17D)
3.c Rotating group:
 O1(H1A,H1B), O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B), O8(H8A,H8B), O14(H14A,H14B)
3.d Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C17(H17A,H17B), C23(H23A,H23B), C30(H30A,H30B), C35(H35A,H35B),
 C36(H36A,H36B)
3.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C25(H25), C27(H27), C28(H28), C29(H29),
  C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.29375(3) -0.01125(2) 0.58995(2) 0.01367(8) Uani 1 1 d . . . . .
Ni2 Ni 0.20768(3) 0.52641(2) 0.41212(2) 0.01370(8) Uani 1 1 d . . . . .
O1 O 0.27019(16) 0.53465(7) 0.50184(6) 0.0180(3) Uani 1 1 d . . . . .
H1A H 0.335759 0.564874 0.508392 0.027 Uiso 1 1 d R U . . .
H1B H 0.307850 0.496164 0.514862 0.027 Uiso 1 1 d R U . . .
O3 O 0.52223(16) 0.37576(8) 0.46691(7) 0.0230(4) Uani 1 1 d . . . . .
O4 O 0.22895(15) -0.03722(7) 0.50187(6) 0.0175(3) Uani 1 1 d . . . . .
H4A H 0.192789 -0.001245 0.483407 0.026 Uiso 1 1 d R U . . .
H4B H 0.162030 -0.066805 0.499877 0.026 Uiso 1 1 d R U . . .
O5 O 0.40880(15) 0.50514(7) 0.39841(6) 0.0180(3) Uani 1 1 d . . . . .
H5A H 0.464968 0.532302 0.419911 0.027 Uiso 1 1 d R U . . .
H5B H 0.431317 0.464022 0.411158 0.027 Uiso 1 1 d R U . . .
O6 O 0.00185(16) 0.53563(7) 0.42937(6) 0.0187(3) Uani 1 1 d . . . . .
H6A H 0.000212 0.560071 0.460647 0.028 Uiso 1 1 d R U . . .
H6B H -0.028398 0.495391 0.438026 0.028 Uiso 1 1 d R U . . .
O8 O 0.49848(15) -0.02383(7) 0.57469(6) 0.0178(3) Uani 1 1 d . . . . .
H8A H 0.500643 -0.051679 0.545442 0.027 Uiso 1 1 d R U . . .
H8B H 0.529188 0.015018 0.562980 0.027 Uiso 1 1 d R U . . .
O10 O 0.01758(16) 0.40119(7) 0.46649(7) 0.0190(3) Uani 1 1 d . . . . .
O11 O 0.48276(15) 0.10200(7) 0.52082(7) 0.0182(3) Uani 1 1 d . . . . .
O12 O 0.40764(16) 0.41257(7) 0.53824(7) 0.0190(3) Uani 1 1 d . . . . .
O13 O -0.02000(16) 0.12791(8) 0.51581(7) 0.0235(4) Uani 1 1 d . . . . .
O14 O 0.08974(16) 0.01081(8) 0.59883(6) 0.0185(3) Uani 1 1 d . . . . .
H14A H 0.036667 -0.021100 0.581772 0.028 Uiso 1 1 d R U . . .
H14B H 0.064349 0.048160 0.579616 0.028 Uiso 1 1 d R U . . .
O16 O 0.28706(15) 0.08674(7) 0.55881(6) 0.0169(3) Uani 1 1 d . . . . .
O18 O 0.09544(16) 0.08459(7) 0.44727(7) 0.0193(3) Uani 1 1 d . . . . .
O20 O 0.20817(15) 0.42215(7) 0.42616(6) 0.0170(3) Uani 1 1 d . . . . .
N1 N 0.27243(19) -0.11271(9) 0.61342(8) 0.0181(4) Uani 1 1 d . . . . .
N2 N -0.1254(2) 1.01373(9) 0.17446(8) 0.0185(4) Uani 1 1 d . . . . .
N3 N 0.6328(2) -0.47507(9) 0.82715(8) 0.0194(4) Uani 1 1 d . . . . .
N4 N 0.23780(19) 0.63014(9) 0.40320(8) 0.0176(4) Uani 1 1 d . . . . .
C1 C 0.3354(2) 0.30890(10) 0.49016(9) 0.0152(4) Uani 1 1 d . . . . .
C2 C 0.2911(2) -0.23331(11) 0.59345(10) 0.0211(5) Uani 1 1 d . . . . .
H2 H 0.327366 -0.268481 0.571634 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5475(2) -0.51222(12) 0.78879(10) 0.0225(5) Uani 1 1 d . . . . .
H3 H 0.534472 -0.559502 0.796784 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3645(2) 0.11986(10) 0.52937(9) 0.0148(4) Uani 1 1 d . . . . .
C5 C 0.1857(2) 0.67679(11) 0.43762(10) 0.0206(5) Uani 1 1 d . . . . .
H5 H 0.136537 0.660637 0.467343 0.025 Uiso 1 1 calc R U . . .
C6 C 0.1339(2) 0.38509(10) 0.45414(9) 0.0143(4) Uani 1 1 d . . . . .
C7 C 0.2680(2) -0.35986(12) 0.69406(10) 0.0247(5) Uani 1 1 d . . . . .
H7A H 0.285485 -0.328876 0.728101 0.030 Uiso 1 1 calc R U . . .
H7B H 0.222831 -0.401749 0.706509 0.030 Uiso 1 1 calc R U . . .
C8 C 0.1643(2) 0.19333(10) 0.48760(9) 0.0152(4) Uani 1 1 d . . . . .
C9 C -0.0543(2) 0.93112(11) 0.24948(10) 0.0216(5) Uani 1 1 d . . . . .
H9 H -0.068275 0.887470 0.266080 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1938(2) 0.31574(10) 0.47311(9) 0.0146(4) Uani 1 1 d . . . . .
C11 C 0.5843(3) -0.37712(13) 0.76483(11) 0.0276(5) Uani 1 1 d . . . . .
H11 H 0.600271 -0.329932 0.757536 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3903(2) 0.24448(10) 0.50571(9) 0.0153(4) Uani 1 1 d . . . . .
H12 H 0.486462 0.239679 0.516722 0.018 Uiso 1 1 calc R U . . .
C13 C 0.3199(2) -0.16485(11) 0.58343(10) 0.0209(5) Uani 1 1 d . . . . .
H13 H 0.375385 -0.154225 0.554274 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3058(2) 0.18691(10) 0.50531(9) 0.0144(4) Uani 1 1 d . . . . .
C15 C 0.1629(3) -0.19653(12) 0.66741(10) 0.0254(5) Uani 1 1 d . . . . .
H15 H 0.108912 -0.205820 0.697373 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0610(2) 1.03863(11) 0.24986(9) 0.0203(5) Uani 1 1 d . . . . .
H16 H 0.127513 1.070662 0.267033 0.024 Uiso 1 1 calc R U . . .
C17 C 0.1687(3) -0.32374(12) 0.64635(11) 0.0268(6) Uani 1 1 d . . . . .
H17A H 0.165164 -0.350169 0.609755 0.032 Uiso 1 1 calc R U . . .
H17B H 0.075434 -0.323966 0.657750 0.032 Uiso 1 1 calc R U . . .
C18 C -0.0274(2) 1.05635(11) 0.20069(9) 0.0205(5) Uani 1 1 d . . . . .
H18 H -0.018928 1.100741 0.184476 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2013(2) 0.74700(11) 0.43116(10) 0.0217(5) Uani 1 1 d . . . . .
H19 H 0.162622 0.777938 0.456055 0.026 Uiso 1 1 calc R U . . .
C20 C -0.1399(2) 0.95310(11) 0.20052(10) 0.0212(5) Uani 1 1 d . . . . .
H20 H -0.212581 0.923706 0.184552 0.025 Uiso 1 1 calc R U . . .
C21 C 0.2090(2) -0.25048(11) 0.63544(10) 0.0212(5) Uani 1 1 d . . . . .
C22 C 0.4288(2) 0.37099(10) 0.49802(9) 0.0158(4) Uani 1 1 d . . . . .
C23 C 0.2819(2) 0.84864(11) 0.37722(10) 0.0209(5) Uani 1 1 d . . . . .
H23A H 0.362804 0.858575 0.357624 0.025 Uiso 1 1 calc R U . . .
H23B H 0.292982 0.873649 0.414697 0.025 Uiso 1 1 calc R U . . .
C24 C 0.0720(2) 0.13024(10) 0.48395(9) 0.0168(5) Uani 1 1 d . . . . .
C25 C 0.3293(3) 0.72432(11) 0.35367(10) 0.0232(5) Uani 1 1 d . . . . .
H25 H 0.381154 0.739075 0.324393 0.028 Uiso 1 1 calc R U . . .
C26 C 0.0524(2) 0.97346(11) 0.27425(9) 0.0171(4) Uani 1 1 d . . . . .
C27 C 0.6519(3) -0.40863(12) 0.81397(10) 0.0244(5) Uani 1 1 d . . . . .
H27 H 0.714757 -0.382138 0.839700 0.029 Uiso 1 1 calc R U . . .
C28 C 0.1089(2) 0.25789(10) 0.47206(9) 0.0163(4) Uani 1 1 d . . . . .
H28 H 0.012850 0.262590 0.460688 0.020 Uiso 1 1 calc R U . . .
C29 C 0.3085(2) 0.65464(11) 0.36235(10) 0.0220(5) Uani 1 1 d . . . . .
H29 H 0.346396 0.622679 0.338058 0.026 Uiso 1 1 calc R U . . .
C30 C 0.1516(2) 0.87334(10) 0.33911(9) 0.0184(5) Uani 1 1 d . . . . .
H30A H 0.071739 0.865931 0.360002 0.022 Uiso 1 1 calc R U . . .
H30B H 0.137241 0.845694 0.302993 0.022 Uiso 1 1 calc R U . . .
C31 C 0.4924(3) -0.41498(13) 0.72599(10) 0.0258(5) Uani 1 1 d . . . . .
C32 C 0.2735(2) 0.77246(11) 0.38819(10) 0.0191(5) Uani 1 1 d . . . . .
C33 C 0.4775(3) -0.48442(13) 0.73805(10) 0.0267(5) Uani 1 1 d . . . . .
H33 H 0.419852 -0.512710 0.711715 0.032 Uiso 1 1 calc R U . . .
C34 C 0.1964(2) -0.12937(11) 0.65515(10) 0.0228(5) Uani 1 1 d . . . . .
H34 H 0.164102 -0.093351 0.677322 0.027 Uiso 1 1 calc R U . . .
C35 C 0.4057(3) -0.38027(14) 0.67554(11) 0.0313(6) Uani 1 1 d . . . . .
H35A H 0.390483 -0.412036 0.641955 0.038 Uiso 1 1 calc R U . . .
H35B H 0.453478 -0.338870 0.663720 0.038 Uiso 1 1 calc R U . . .
C36 C 0.1596(2) 0.94961(11) 0.32336(9) 0.0181(5) Uani 1 1 d . . . . .
H36A H 0.150446 0.977363 0.358337 0.022 Uiso 1 1 calc R U . . .
H36B H 0.251632 0.958932 0.312490 0.022 Uiso 1 1 calc R U . . .
O2 O 0.0680(3) 0.24695(16) 0.24528(12) 0.0698(8) Uani 1 1 d G . . . .
H2A H 0.099716 0.248238 0.212196 0.105 Uiso 1 1 d G U . . .
H2B H 0.140703 0.248327 0.271276 0.105 Uiso 1 1 d G U . . .
O7 O 0.28068(19) 0.11216(9) 0.36669(8) 0.0340(4) Uani 1 1 d . . . . .
H7C H 0.349821 0.090136 0.385628 0.041 Uiso 1 1 d R U . . .
H7D H 0.211131 0.100676 0.383988 0.041 Uiso 1 1 d R U . . .
O9 O 0.3119(3) 0.24439(16) 0.33305(12) 0.0785(9) Uani 1 1 d G . . . .
H9A H 0.297307 0.204480 0.348042 0.118 Uiso 1 1 d G U . . .
H9B H 0.341022 0.270129 0.362852 0.118 Uiso 1 1 d G U . . .
O15 O 0.2455(2) 0.11815(13) 0.12519(9) 0.0559(6) Uani 1 1 d . . . . .
H15A H 0.177320 0.089572 0.117687 0.067 Uiso 1 1 d R U . . .
H15B H 0.300190 0.107792 0.100107 0.067 Uiso 1 1 d R U . . .
O17 O 0.1596(4) 0.25936(16) 0.13414(12) 0.0778(8) Uani 1 1 d G . . . .
H17C H 0.125103 0.260370 0.097594 0.117 Uiso 1 1 d G U . . .
H17D H 0.212247 0.223264 0.137521 0.117 Uiso 1 1 d G U . . .
O19 O 0.4354(4) 0.1684(2) 0.23269(16) 0.0782(11) Uani 0.75 1 d . . P . .
H19A H 0.361729 0.157862 0.209157 0.117 Uiso 0.75 1 d R U P . .
H19B H 0.405349 0.182342 0.264207 0.117 Uiso 0.75 1 d R U P . .


_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 O4 2.118(2) . ?
Ni1 O8 2.108(2) . ?
Ni1 O14 2.091(2) . ?
Ni1 O16 2.0356(19) . ?
Ni1 N1 2.065(2) . ?
Ni1 N3 2.083(2) 2_656 ?
Ni2 O1 2.096(2) . ?
Ni2 O5 2.089(2) . ?
Ni2 O6 2.127(2) . ?
Ni2 O20 2.053(2) . ?
Ni2 N2 2.076(2) 2_545 ?
Ni2 N4 2.053(2) . ?
O1 H1A 0.8703 . ?
O1 H1B 0.8704 . ?
O3 C22 1.250(3) . ?
O4 H4A 0.8702 . ?
O4 H4B 0.8707 . ?
O5 H5A 0.8700 . ?
O5 H5B 0.8704 . ?
O6 H6A 0.8703 . ?
O6 H6B 0.8705 . ?
O8 H8A 0.8713 . ?
O8 H8B 0.8710 . ?
O10 C6 1.258(3) . ?
O11 C4 1.257(3) . ?
O12 C22 1.274(3) . ?
O13 C24 1.248(3) . ?
O14 H14A 0.8701 . ?
O14 H14B 0.8706 . ?
O16 C4 1.268(3) . ?
O18 C24 1.273(3) . ?
O20 C6 1.268(3) . ?
N1 C13 1.350(3) . ?
N1 C34 1.344(3) . ?
N2 C18 1.350(3) . ?
N2 C20 1.342(3) . ?
N3 C3 1.346(3) . ?
N3 C27 1.347(3) . ?
N4 C5 1.356(3) . ?
N4 C29 1.340(3) . ?
C1 C10 1.401(3) . ?
C1 C12 1.392(3) . ?
C1 C22 1.512(3) . ?
C2 H2 0.9500 . ?
C2 C13 1.387(3) . ?
C2 C21 1.391(4) . ?
C3 H3 0.9500 . ?
C3 C33 1.389(3) . ?
C4 C14 1.502(3) . ?
C5 H5 0.9500 . ?
C5 C19 1.384(3) . ?
C6 C10 1.512(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C17 1.541(3) . ?
C7 C35 1.531(4) . ?
C8 C14 1.401(3) . ?
C8 C24 1.521(3) . ?
C8 C28 1.396(3) . ?
C9 H9 0.9500 . ?
C9 C20 1.385(3) . ?
C9 C26 1.394(3) . ?
C10 C28 1.399(3) . ?
C11 H11 0.9500 . ?
C11 C27 1.382(3) . ?
C11 C31 1.395(4) . ?
C12 H12 0.9500 . ?
C12 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C15 C21 1.397(3) . ?
C15 C34 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C18 1.380(3) . ?
C16 C26 1.395(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C21 1.509(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C32 1.395(3) . ?
C20 H20 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C30 1.530(3) . ?
C23 C32 1.507(3) . ?
C25 H25 0.9500 . ?
C25 C29 1.389(3) . ?
C25 C32 1.394(3) . ?
C26 C36 1.515(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C36 1.532(3) . ?
C31 C33 1.391(4) . ?
C31 C35 1.509(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O2 H2A 0.8694 . ?
O2 H2B 0.8703 . ?
O7 H7C 0.8697 . ?
O7 H7D 0.8698 . ?
O9 H9A 0.8706 . ?
O9 H9B 0.8698 . ?
O15 H15A 0.8702 . ?
O15 H15B 0.8699 . ?
O17 H17C 0.8696 . ?
O17 H17D 0.8694 . ?
O19 H19A 0.8695 . ?
O19 H19B 0.8707 . ?

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
O8 Ni1 O4 88.62(7) . . ?
O14 Ni1 O4 88.87(7) . . ?
O14 Ni1 O8 173.54(6) . . ?
O16 Ni1 O4 83.64(7) . . ?
O16 Ni1 O8 91.90(6) . . ?
O16 Ni1 O14 81.91(6) . . ?
O16 Ni1 N1 171.25(7) . . ?
O16 Ni1 N3 90.15(8) . 2_656 ?
N1 Ni1 O4 89.97(7) . . ?
N1 Ni1 O8 93.91(7) . . ?
N1 Ni1 O14 92.03(7) . . ?
N1 Ni1 N3 96.50(8) . 2_656 ?
N3 Ni1 O4 173.17(7) 2_656 . ?
N3 Ni1 O8 88.76(8) 2_656 . ?
N3 Ni1 O14 93.07(8) 2_656 . ?
O1 Ni2 O6 87.78(7) . . ?
O5 Ni2 O1 90.79(7) . . ?
O5 Ni2 O6 173.15(6) . . ?
O20 Ni2 O1 85.62(6) . . ?
O20 Ni2 O5 81.23(6) . . ?
O20 Ni2 O6 91.97(6) . . ?
O20 Ni2 N2 91.65(7) . 2_545 ?
O20 Ni2 N4 171.39(7) . . ?
N2 Ni2 O1 173.60(7) 2_545 . ?
N2 Ni2 O5 94.51(8) 2_545 . ?
N2 Ni2 O6 86.53(8) 2_545 . ?
N4 Ni2 O1 89.93(6) . . ?
N4 Ni2 O5 91.48(7) . . ?
N4 Ni2 O6 95.22(7) . . ?
N4 Ni2 N2 93.50(7) . 2_545 ?
Ni2 O1 H1A 109.5 . . ?
Ni2 O1 H1B 109.4 . . ?
H1A O1 H1B 104.5 . . ?
Ni1 O4 H4A 109.4 . . ?
Ni1 O4 H4B 109.4 . . ?
H4A O4 H4B 104.5 . . ?
Ni2 O5 H5A 109.4 . . ?
Ni2 O5 H5B 109.4 . . ?
H5A O5 H5B 104.5 . . ?
Ni2 O6 H6A 109.4 . . ?
Ni2 O6 H6B 109.5 . . ?
H6A O6 H6B 104.5 . . ?
Ni1 O8 H8A 109.3 . . ?
Ni1 O8 H8B 109.5 . . ?
H8A O8 H8B 104.4 . . ?
Ni1 O14 H14A 109.4 . . ?
Ni1 O14 H14B 109.3 . . ?
H14A O14 H14B 104.5 . . ?
C4 O16 Ni1 132.43(14) . . ?
C6 O20 Ni2 130.82(14) . . ?
C13 N1 Ni1 121.71(16) . . ?
C34 N1 Ni1 120.53(15) . . ?
C34 N1 C13 117.3(2) . . ?
C18 N2 Ni2 121.47(15) . 2 ?
C20 N2 Ni2 119.34(15) . 2 ?
C20 N2 C18 116.70(19) . . ?
C3 N3 Ni1 122.34(15) . 2_646 ?
C3 N3 C27 117.24(19) . . ?
C27 N3 Ni1 119.53(15) . 2_646 ?
C5 N4 Ni2 121.70(16) . . ?
C29 N4 Ni2 121.15(15) . . ?
C29 N4 C5 117.15(19) . . ?
C10 C1 C22 121.46(19) . . ?
C12 C1 C10 119.56(19) . . ?
C12 C1 C22 118.7(2) . . ?
C13 C2 H2 120.0 . . ?
C13 C2 C21 120.0(2) . . ?
C21 C2 H2 120.0 . . ?
N3 C3 H3 118.6 . . ?
N3 C3 C33 122.9(2) . . ?
C33 C3 H3 118.6 . . ?
O11 C4 O16 125.76(19) . . ?
O11 C4 C14 119.85(19) . . ?
O16 C4 C14 114.36(19) . . ?
N4 C5 H5 118.7 . . ?
N4 C5 C19 122.6(2) . . ?
C19 C5 H5 118.7 . . ?
O10 C6 O20 125.69(19) . . ?
O10 C6 C10 119.03(19) . . ?
O20 C6 C10 115.28(19) . . ?
H7A C7 H7B 107.6 . . ?
C17 C7 H7A 108.7 . . ?
C17 C7 H7B 108.7 . . ?
C35 C7 H7A 108.7 . . ?
C35 C7 H7B 108.7 . . ?
C35 C7 C17 114.4(2) . . ?
C14 C8 C24 120.37(18) . . ?
C28 C8 C14 119.49(19) . . ?
C28 C8 C24 120.1(2) . . ?
C20 C9 H9 120.2 . . ?
C20 C9 C26 119.6(2) . . ?
C26 C9 H9 120.2 . . ?
C1 C10 C6 119.92(18) . . ?
C28 C10 C1 119.78(19) . . ?
C28 C10 C6 120.27(19) . . ?
C27 C11 H11 120.2 . . ?
C27 C11 C31 119.6(2) . . ?
C31 C11 H11 120.2 . . ?
C1 C12 H12 119.6 . . ?
C1 C12 C14 120.8(2) . . ?
C14 C12 H12 119.6 . . ?
N1 C13 C2 122.7(2) . . ?
N1 C13 H13 118.7 . . ?
C2 C13 H13 118.7 . . ?
C8 C14 C4 120.09(19) . . ?
C12 C14 C4 119.77(19) . . ?
C12 C14 C8 119.87(19) . . ?
C21 C15 H15 120.2 . . ?
C34 C15 H15 120.2 . . ?
C34 C15 C21 119.6(2) . . ?
C18 C16 H16 120.1 . . ?
C18 C16 C26 119.7(2) . . ?
C26 C16 H16 120.1 . . ?
C7 C17 H17A 108.9 . . ?
C7 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C21 C17 C7 113.32(19) . . ?
C21 C17 H17A 108.9 . . ?
C21 C17 H17B 108.9 . . ?
N2 C18 C16 123.3(2) . . ?
N2 C18 H18 118.4 . . ?
C16 C18 H18 118.4 . . ?
C5 C19 H19 119.9 . . ?
C5 C19 C32 120.2(2) . . ?
C32 C19 H19 119.9 . . ?
N2 C20 C9 123.4(2) . . ?
N2 C20 H20 118.3 . . ?
C9 C20 H20 118.3 . . ?
C2 C21 C15 117.1(2) . . ?
C2 C21 C17 122.4(2) . . ?
C15 C21 C17 120.5(2) . . ?
O3 C22 O12 125.83(19) . . ?
O3 C22 C1 118.22(19) . . ?
O12 C22 C1 115.9(2) . . ?
H23A C23 H23B 108.1 . . ?
C30 C23 H23A 109.6 . . ?
C30 C23 H23B 109.6 . . ?
C32 C23 H23A 109.6 . . ?
C32 C23 H23B 109.6 . . ?
C32 C23 C30 110.21(18) . . ?
O13 C24 O18 125.8(2) . . ?
O13 C24 C8 118.24(19) . . ?
O18 C24 C8 115.9(2) . . ?
C29 C25 H25 120.2 . . ?
C29 C25 C32 119.6(2) . . ?
C32 C25 H25 120.2 . . ?
C9 C26 C16 117.0(2) . . ?
C9 C26 C36 122.40(19) . . ?
C16 C26 C36 120.5(2) . . ?
N3 C27 C11 123.2(2) . . ?
N3 C27 H27 118.4 . . ?
C11 C27 H27 118.4 . . ?
C8 C28 C10 120.5(2) . . ?
C8 C28 H28 119.8 . . ?
C10 C28 H28 119.8 . . ?
N4 C29 C25 123.4(2) . . ?
N4 C29 H29 118.3 . . ?
C25 C29 H29 118.3 . . ?
C23 C30 H30A 109.2 . . ?
C23 C30 H30B 109.2 . . ?
C23 C30 C36 112.02(17) . . ?
H30A C30 H30B 107.9 . . ?
C36 C30 H30A 109.2 . . ?
C36 C30 H30B 109.2 . . ?
C11 C31 C35 120.8(2) . . ?
C33 C31 C11 117.3(2) . . ?
C33 C31 C35 121.8(2) . . ?
C19 C32 C23 121.0(2) . . ?
C25 C32 C19 117.0(2) . . ?
C25 C32 C23 121.8(2) . . ?
C3 C33 C31 119.7(2) . . ?
C3 C33 H33 120.2 . . ?
C31 C33 H33 120.2 . . ?
N1 C34 C15 123.2(2) . . ?
N1 C34 H34 118.4 . . ?
C15 C34 H34 118.4 . . ?
C7 C35 H35A 109.9 . . ?
C7 C35 H35B 109.9 . . ?
C31 C35 C7 108.9(2) . . ?
C31 C35 H35A 109.9 . . ?
C31 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C26 C36 C30 114.98(18) . . ?
C26 C36 H36A 108.5 . . ?
C26 C36 H36B 108.5 . . ?
C30 C36 H36A 108.5 . . ?
C30 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
H2A O2 H2B 104.5 . . ?
H7C O7 H7D 104.5 . . ?
H9A O9 H9B 104.4 . . ?
H15A O15 H15B 104.5 . . ?
H17C O17 H17D 104.6 . . ?
H19A O19 H19B 104.5 . . ?

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
_geom_hbond_publ_flag
O1 H1A O3 0.87 1.84 2.706(3) 171.8 3_666 yes
O1 H1B O12 0.87 1.94 2.803(3) 173.5 . yes
O4 H4A O18 0.87 2.05 2.912(3) 173.8 . yes
O4 H4B O13 0.87 1.83 2.696(3) 171.7 3_556 yes
O5 H5A O12 0.87 1.82 2.692(2) 175.8 3_666 yes
O5 H5B O3 0.87 2.26 3.100(3) 162.7 . yes
O6 H6A O10 0.87 1.88 2.744(3) 169.7 3_566 yes
O6 H6B O10 0.87 1.98 2.750(3) 147.1 . yes
O8 H8A O11 0.87 1.85 2.717(3) 172.7 3_656 yes
O8 H8B O11 0.87 1.98 2.742(3) 146.2 . yes
O14 H14A O18 0.87 1.85 2.714(2) 171.2 3_556 yes
O14 H14B O13 0.87 2.22 3.080(3) 167.7 . yes
C23 H23B O11 0.99 2.53 3.220(3) 126.3 3_666 yes
O2 H2A O17 0.87 2.00 2.861(4) 174.1 . yes
O2 H2B O9 0.87 2.06 2.926(5) 176.1 . yes
O7 H7C O8 0.87 2.09 2.950(3) 171.3 3_656 yes
O7 H7D O18 0.87 2.01 2.840(3) 160.5 . yes
O9 H9A O7 0.87 1.86 2.717(4) 168.1 . yes
O15 H15A O6 0.87 2.21 3.041(3) 160.7 2_545 yes
O15 H15B O12 0.87 1.94 2.807(3) 174.4 4_565 yes
O17 H17D O15 0.87 2.10 2.889(4) 151.3 . yes
O19 H19A O15 0.87 2.26 3.063(5) 154.4 . yes
O19 H19B O9 0.87 2.30 3.145(5) 165.1 . yes

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 O16 C4 O11 -13.9(3) . . . . ?
Ni1 O16 C4 C14 168.14(13) . . . . ?
Ni1 N1 C13 C2 -171.19(16) . . . . ?
Ni1 N1 C34 C15 170.98(17) . . . . ?
Ni1 N3 C3 C33 167.52(19) 2_646 . . . ?
Ni1 N3 C27 C11 -166.8(2) 2_646 . . . ?
Ni2 O20 C6 O10 21.3(3) . . . . ?
Ni2 O20 C6 C10 -159.18(13) . . . . ?
Ni2 N2 C18 C16 -158.05(19) 2 . . . ?
Ni2 N2 C20 C9 157.7(2) 2 . . . ?
Ni2 N4 C5 C19 -177.99(16) . . . . ?
Ni2 N4 C29 C25 178.57(17) . . . . ?
O10 C6 C10 C1 -144.6(2) . . . . ?
O10 C6 C10 C28 37.3(3) . . . . ?
O11 C4 C14 C8 147.5(2) . . . . ?
O11 C4 C14 C12 -38.5(3) . . . . ?
O16 C4 C14 C8 -34.4(3) . . . . ?
O16 C4 C14 C12 139.6(2) . . . . ?
O20 C6 C10 C1 35.8(3) . . . . ?
O20 C6 C10 C28 -142.3(2) . . . . ?
N3 C3 C33 C31 -1.4(4) . . . . ?
N4 C5 C19 C32 -0.4(3) . . . . ?
C1 C10 C28 C8 -0.3(3) . . . . ?
C1 C12 C14 C4 -172.3(2) . . . . ?
C1 C12 C14 C8 1.7(3) . . . . ?
C3 N3 C27 C11 2.7(4) . . . . ?
C5 N4 C29 C25 -0.5(3) . . . . ?
C5 C19 C32 C23 175.0(2) . . . . ?
C5 C19 C32 C25 -0.9(3) . . . . ?
C6 C10 C28 C8 177.77(19) . . . . ?
C7 C17 C21 C2 92.2(3) . . . . ?
C7 C17 C21 C15 -88.5(3) . . . . ?
C9 C26 C36 C30 6.5(3) . . . . ?
C10 C1 C12 C14 -0.9(3) . . . . ?
C10 C1 C22 O3 -119.1(2) . . . . ?
C10 C1 C22 O12 63.9(3) . . . . ?
C11 C31 C33 C3 3.4(4) . . . . ?
C11 C31 C35 C7 -92.5(3) . . . . ?
C12 C1 C10 C6 -177.9(2) . . . . ?
C12 C1 C10 C28 0.2(3) . . . . ?
C12 C1 C22 O3 67.1(3) . . . . ?
C12 C1 C22 O12 -109.9(2) . . . . ?
C13 N1 C34 C15 -1.5(3) . . . . ?
C13 C2 C21 C15 -2.2(3) . . . . ?
C13 C2 C21 C17 177.1(2) . . . . ?
C14 C8 C24 O13 118.0(2) . . . . ?
C14 C8 C24 O18 -63.1(3) . . . . ?
C14 C8 C28 C10 1.1(3) . . . . ?
C16 C26 C36 C30 -170.2(2) . . . . ?
C17 C7 C35 C31 -179.9(2) . . . . ?
C18 N2 C20 C9 -4.7(4) . . . . ?
C18 C16 C26 C9 -4.9(3) . . . . ?
C18 C16 C26 C36 172.1(2) . . . . ?
C20 N2 C18 C16 3.9(3) . . . . ?
C20 C9 C26 C16 4.1(3) . . . . ?
C20 C9 C26 C36 -172.7(2) . . . . ?
C21 C2 C13 N1 0.7(3) . . . . ?
C21 C15 C34 N1 -0.1(4) . . . . ?
C22 C1 C10 C6 8.5(3) . . . . ?
C22 C1 C10 C28 -173.5(2) . . . . ?
C22 C1 C12 C14 172.9(2) . . . . ?
C23 C30 C36 C26 165.3(2) . . . . ?
C24 C8 C14 C4 -9.2(3) . . . . ?
C24 C8 C14 C12 176.8(2) . . . . ?
C24 C8 C28 C10 -177.5(2) . . . . ?
C26 C9 C20 N2 0.7(4) . . . . ?
C26 C16 C18 N2 0.9(4) . . . . ?
C27 N3 C3 C33 -1.6(4) . . . . ?
C27 C11 C31 C33 -2.4(4) . . . . ?
C27 C11 C31 C35 173.3(2) . . . . ?
C28 C8 C14 C4 172.2(2) . . . . ?
C28 C8 C14 C12 -1.8(3) . . . . ?
C28 C8 C24 O13 -63.4(3) . . . . ?
C28 C8 C24 O18 115.5(2) . . . . ?
C29 N4 C5 C19 1.1(3) . . . . ?
C29 C25 C32 C19 1.4(3) . . . . ?
C29 C25 C32 C23 -174.4(2) . . . . ?
C30 C23 C32 C19 -81.3(3) . . . . ?
C30 C23 C32 C25 94.4(3) . . . . ?
C31 C11 C27 N3 -0.7(4) . . . . ?
C32 C23 C30 C36 -176.10(19) . . . . ?
C32 C25 C29 N4 -0.8(4) . . . . ?
C33 C31 C35 C7 83.0(3) . . . . ?
C34 N1 C13 C2 1.2(3) . . . . ?
C34 C15 C21 C2 1.9(3) . . . . ?
C34 C15 C21 C17 -177.4(2) . . . . ?
C35 C7 C17 C21 -74.0(3) . . . . ?
C35 C31 C33 C3 -172.3(2) . . . . ?

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

data_a_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2491445'
_audit_update_record             
;
2025-09-24 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_audit_creation_date             2025-09-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
# start Validation Reply Form
_vrf_THETM01_a_a                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: High temperature data, leading to weak diffration at high
 angle.
;
_vrf_PLAT090_a_a                 
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.39 Note  
RESPONSE: See above.
;
_vrf_PLAT341_a_a                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02304 Ang.  
RESPONSE: See above.
;
_vrf_PLAT420_a_a                 
;
PROBLEM: D-H Bond Without Acceptor  O18      --H18B     .     Please Check 
RESPONSE: There is hydrogen bonding interaction between O18 and O17
 with O18...O17 distance of 2.837 angstrom and O18-H18B...O17 angle of
 155.390 degree.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H42 N4 Ni2 O14, 2.125(H2 O)'
_chemical_formula_sum            'C36 H46.25 N4 Ni2 O16.12'
_chemical_formula_weight         910.44
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   9.9528(19)
_cell_length_b                   19.424(4)
_cell_length_c                   23.595(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.347(6)
_cell_angle_gamma                90
_cell_volume                     4500.9(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    360(2)
_cell_measurement_theta_max      23.22
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1901
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately coated
 with PDMS (polydimethylsiloxane/Dimethicone, CAS: 9006-65-9 on a glass slide.
 A suitable single crystal was selected and mounted on a glass fiber using
 vacuum silicone grease as adhesive. The glass fiber with single crystal was
 mounted on copper pin with solid paraffin. Operator: DJ_Tokyo.
;
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26516
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        23.355
_diffrn_reflns_theta_max         23.355
_diffrn_reflns_theta_min         2.272
_diffrn_ambient_temperature      360(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture_Air'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.928
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                5532
_reflns_number_total             6273
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         6273
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+38.1444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1618
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.53(4)
 0.47(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
N3 \\sim C13 \\sim C2 \\sim C15 \\sim C17 \\sim C31 \\sim C33 \\sim C35 \\sim
C2A \\sim C15A \\sim C17A \\sim C31A \\sim C33A \\sim C35A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O17) \\sim Ueq, Uanis(O18) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Same fragment restrains
{N3, C13, C2A, C15A, C17A, C31A, C33A, C35A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N3, C13, C2, C15, C17, C31, C33, C35}
5. Others
 Sof(H13C)=Sof(H13D)=Sof(C2A)=Sof(H2A)=Sof(C15A)=Sof(H15A)=Sof(C17A)=Sof(H17C)=
 Sof(H17D)=Sof(C31A)=Sof(C33A)=Sof(H33A)=Sof(C35A)=Sof(H35A)=1-FVAR(1)
 Sof(H13A)=Sof(H13B)=Sof(C2)=Sof(H2)=Sof(C15)=Sof(H15)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(C31)=Sof(C33)=Sof(H33)=Sof(C35)=Sof(H35)=FVAR(1)
 Fixed Sof: O18(0.5) H18A(0.5) H18B(0.5) O19(0.5) H19A(0.5) H19B(0.5)
 O17(0.125) H17E(0.125) H17F(0.125)
6.a Riding coordinates:
 O1(H1A,H1B), O16(H16A,H16B), O18(H18A,H18B), O19(H19A,H19B), O17(H17E,H17F)
6.b Rotating group:
 O5(H5A,H5B), O6(H6A,H6B), O7(H7A,H7B), O10(H10A,H10B), O11(H11A,H11B)
6.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C13(H13C,H13D), C17(H17A,H17B), C23(H23A,H23B), C25(H25A,
 H25B), C29(H29A,H29B), C36(H36A,H36B), C17A(H17C,H17D)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C15(H15), C33(H33), C35(H35), C3(H3), C4(H4), C5(H5), C9(H9),
 C11(H11), C12(H12), C18(H18), C19(H19), C21(H21), C22(H22), C26(H26), C27(H27),
  C28(H28), C34(H34), C2A(H2A), C15A(H15A), C33A(H33A), C35A(H35A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.40599(18) 0.22269(8) 0.42129(9) 0.0423(5) Uani 1 1 d . . . . .
Ni2 Ni 0.31026(18) 0.76174(8) 0.24869(9) 0.0405(5) Uani 1 1 d . . . . .
O1 O 0.3356(10) 0.2068(5) 0.3342(5) 0.046(3) Uani 1 1 d . . . . .
H1A H 0.296851 0.166857 0.328737 0.069 Uiso 1 1 d R U . . .
H1B H 0.283150 0.233547 0.310977 0.069 Uiso 1 1 d R U . . .
O2 O 0.5164(10) 0.6570(4) 0.3809(5) 0.049(3) Uani 1 1 d . . . . .
O3 O 0.5849(11) 0.3432(4) 0.3596(6) 0.057(3) Uani 1 1 d . . . . .
O4 O 0.4004(10) 0.3249(4) 0.4013(4) 0.040(3) Uani 1 1 d . . . . .
O5 O 0.2058(10) 0.2436(5) 0.4333(5) 0.052(3) Uani 1 1 d . . . . .
H5A H 0.155048 0.207720 0.424579 0.078 Uiso 1 1 d R U . . .
H5B H 0.169687 0.274360 0.408879 0.078 Uiso 1 1 d R U . . .
O6 O 0.5115(10) 0.7390(5) 0.2373(5) 0.047(3) Uani 1 1 d . . . . .
H6A H 0.566916 0.768764 0.255379 0.071 Uiso 1 1 d R U . . .
H6B H 0.537857 0.700433 0.253667 0.071 Uiso 1 1 d R U . . .
O7 O 0.6066(10) 0.2143(5) 0.4056(5) 0.043(3) Uani 1 1 d . . . . .
H7A H 0.610072 0.186099 0.377383 0.065 Uiso 1 1 d R U . . .
H7B H 0.633029 0.253115 0.392972 0.065 Uiso 1 1 d R U . . .
O8 O 0.3153(10) 0.6595(5) 0.2706(5) 0.049(3) Uani 1 1 d . . . . .
O9 O 0.0831(12) 0.3696(5) 0.3577(6) 0.065(3) Uani 1 1 d . . . . .
O10 O 0.3768(10) 0.7802(5) 0.3357(4) 0.044(3) Uani 1 1 d . . . . .
H10A H 0.445116 0.807915 0.339945 0.066 Uiso 1 1 d R U . . .
H10B H 0.409229 0.743036 0.352305 0.066 Uiso 1 1 d R U . . .
O11 O 0.1040(13) 0.7707(5) 0.2605(7) 0.065(4) Uani 1 1 d . . . . .
H11A H 0.099331 0.731471 0.281866 0.097 Uiso 1 1 d R U . . .
H11B H 0.152020 0.797291 0.288695 0.097 Uiso 1 1 d R U . . .
O12 O 0.1256(10) 0.6412(4) 0.3069(5) 0.054(3) Uani 1 1 d . . . . .
O13 O 0.6248(11) 0.6152(5) 0.3136(6) 0.057(3) Uani 1 1 d . . . . .
O14 O 0.1997(11) 0.3290(5) 0.2909(6) 0.059(3) Uani 1 1 d . . . . .
N1 N 0.4897(14) 0.2459(7) 0.5072(7) 0.057(4) Uani 1 1 d . . . . .
N2 N 0.3801(13) 0.1204(6) 0.4377(7) 0.052(4) Uani 1 1 d . . . . .
N3 N 0.7340(17) -0.2356(8) 0.6650(7) 0.066(3) Uani 1 1 d D U . . .
C13 C 0.3815(18) -0.1270(10) 0.5135(8) 0.077(4) Uani 1 1 d D U . . .
H13A H 0.337630 -0.169816 0.521042 0.093 Uiso 0.72(2) 1 calc R U P A 1
H13B H 0.384206 -0.097608 0.546867 0.093 Uiso 0.72(2) 1 calc R U P A 1
H13C H 0.320207 -0.139064 0.539901 0.093 Uiso 0.28(2) 1 calc R U P A 2
H13D H 0.445902 -0.093669 0.532715 0.093 Uiso 0.28(2) 1 calc R U P A 2
C2 C 0.655(3) -0.2717(14) 0.6241(11) 0.071(5) Uani 0.72(2) 1 d D U P A 1
H2 H 0.647157 -0.318531 0.631135 0.085 Uiso 0.72(2) 1 calc R U P A 1
C15 C 0.759(3) -0.1661(13) 0.6511(12) 0.074(5) Uani 0.72(2) 1 d D U P A 1
H15 H 0.815391 -0.138766 0.677045 0.089 Uiso 0.72(2) 1 calc R U P A 1
C17 C 0.528(2) -0.1421(15) 0.5038(11) 0.073(5) Uani 0.72(2) 1 d D U P A 1
H17A H 0.573753 -0.099458 0.496694 0.087 Uiso 0.72(2) 1 calc R U P A 1
H17B H 0.526966 -0.171759 0.470630 0.087 Uiso 0.72(2) 1 calc R U P A 1
C31 C 0.607(2) -0.1784(16) 0.5590(11) 0.067(4) Uani 0.72(2) 1 d D U P A 1
C33 C 0.696(3) -0.1381(14) 0.5972(12) 0.072(5) Uani 0.72(2) 1 d D U P A 1
H33 H 0.714276 -0.092996 0.587598 0.086 Uiso 0.72(2) 1 calc R U P A 1
C35 C 0.586(3) -0.2485(15) 0.5744(12) 0.071(4) Uani 0.72(2) 1 d D U P A 1
H35 H 0.526377 -0.276859 0.550571 0.086 Uiso 0.72(2) 1 calc R U P A 1
N4 N 0.8272(15) 0.6331(6) 0.7327(6) 0.052(4) Uani 1 1 d . . . . .
C1 C 0.2434(13) 0.6241(5) 0.2982(8) 0.040(4) Uani 1 1 d . . . . .
C3 C 0.2801(19) 0.0286(8) 0.4864(10) 0.071(6) Uani 1 1 d . . . . .
H3 H 0.226780 0.016649 0.513780 0.085 Uiso 1 1 calc R U . . .
C4 C 0.4324(17) 0.0707(6) 0.4088(8) 0.054(5) Uani 1 1 d . . . . .
H4 H 0.487986 0.083297 0.382369 0.064 Uiso 1 1 calc R U . . .
C5 C 0.4072(19) -0.0009(7) 0.4164(9) 0.060(4) Uani 1 1 d . . . . .
H5 H 0.442505 -0.033823 0.394294 0.072 Uiso 1 1 calc R U . . .
C6 C 0.3004(13) 0.5569(6) 0.3195(7) 0.040(4) Uani 1 1 d . . . . .
C7 C 0.3318(19) -0.0200(9) 0.4560(9) 0.065(5) Uani 1 1 d . . . . .
C8 C 0.1782(16) 0.3742(7) 0.3276(8) 0.049(4) Uani 1 1 d . . . . .
C9 C 0.922(2) 0.5442(8) 0.6850(9) 0.070(6) Uani 1 1 d . . . . .
H9 H 0.969463 0.530776 0.656080 0.084 Uiso 1 1 calc R U . . .
C10 C 0.2686(13) 0.4343(6) 0.3340(7) 0.037(3) Uani 1 1 d . . . . .
C11 C 0.7852(18) 0.5171(7) 0.7551(9) 0.059(5) Uani 1 1 d . . . . .
H11 H 0.736908 0.486416 0.774402 0.071 Uiso 1 1 calc R U . . .
C12 C 0.4929(15) 0.4862(7) 0.3517(8) 0.047(4) Uani 1 1 d . . . . .
H12 H 0.586709 0.481202 0.361682 0.057 Uiso 1 1 calc R U . . .
C14 C 0.6553(16) 0.2887(11) 0.6069(7) 0.065(5) Uani 1 1 d . . . . .
C16 C 0.4405(14) 0.5502(6) 0.3378(8) 0.043(4) Uani 1 1 d . . . . .
C18 C 0.2152(16) 0.5003(6) 0.3169(7) 0.043(4) Uani 1 1 d . . . . .
H18 H 0.122478 0.505521 0.303839 0.052 Uiso 1 1 calc R U . . .
C19 C 0.906(2) 0.6129(8) 0.6950(8) 0.064(5) Uani 1 1 d . . . . .
H19 H 0.949871 0.645459 0.675578 0.077 Uiso 1 1 calc R U . . .
C20 C 0.5370(14) 0.6128(6) 0.3445(8) 0.042(4) Uani 1 1 d . . . . .
C21 C 0.5476(19) 0.3297(10) 0.5768(9) 0.072(5) Uani 1 1 d . . . . .
H21 H 0.531014 0.373663 0.589627 0.087 Uiso 1 1 calc R U . . .
C22 C 0.5883(19) 0.2051(9) 0.5349(8) 0.063(5) Uani 1 1 d . . . . .
H22 H 0.602118 0.162017 0.519705 0.075 Uiso 1 1 calc R U . . .
C23 C 0.885(2) 0.4165(8) 0.7076(11) 0.080(6) Uani 1 1 d . . . . .
H23A H 0.901182 0.392177 0.744023 0.096 Uiso 1 1 calc R U . . .
H23B H 0.963291 0.409250 0.688480 0.096 Uiso 1 1 calc R U . . .
C24 C 0.4100(14) 0.4281(6) 0.3514(7) 0.042(4) Uani 1 1 d . . . . .
C25 C 0.7491(16) 0.3873(10) 0.6682(8) 0.077(6) Uani 1 1 d . . . . .
H25A H 0.671804 0.395425 0.687567 0.093 Uiso 1 1 calc R U . . .
H25B H 0.733648 0.412517 0.632202 0.093 Uiso 1 1 calc R U . . .
C26 C 0.3076(18) 0.0972(8) 0.4761(10) 0.066(6) Uani 1 1 d . . . . .
H26 H 0.271776 0.129918 0.498324 0.080 Uiso 1 1 calc R U . . .
C27 C 0.7747(17) 0.5863(8) 0.7636(8) 0.056(4) Uani 1 1 d . . . . .
H27 H 0.728435 0.601314 0.792502 0.067 Uiso 1 1 calc R U . . .
C28 C 0.670(2) 0.2253(9) 0.5856(9) 0.073(6) Uani 1 1 d . . . . .
H28 H 0.734990 0.195193 0.604660 0.088 Uiso 1 1 calc R U . . .
C29 C 0.303(3) -0.0939(9) 0.4646(11) 0.096(8) Uani 1 1 d . . . . .
H29A H 0.207690 -0.098525 0.467623 0.115 Uiso 1 1 calc R U . . .
H29B H 0.317915 -0.118779 0.430430 0.115 Uiso 1 1 calc R U . . .
C30 C 0.4703(16) 0.3594(7) 0.3721(7) 0.044(4) Uani 1 1 d . . . . .
C32 C 0.8673(17) 0.4927(7) 0.7179(8) 0.052(4) Uani 1 1 d . . . . .
C34 C 0.4692(16) 0.3034(9) 0.5288(8) 0.057(4) Uani 1 1 d . . . . .
H34 H 0.396223 0.329585 0.510914 0.069 Uiso 1 1 calc R U . . .
C36 C 0.7569(17) 0.3161(8) 0.6562(8) 0.063(4) Uani 1 1 d . . . . .
H36A H 0.745588 0.290736 0.690592 0.075 Uiso 1 1 calc R U . . .
H36B H 0.847652 0.306266 0.648397 0.075 Uiso 1 1 calc R U . . .
C2A C 0.637(6) -0.280(2) 0.641(2) 0.070(6) Uani 0.28(2) 1 d D U P A 2
H2A H 0.635591 -0.322369 0.658871 0.085 Uiso 0.28(2) 1 calc R U P A 2
C15A C 0.748(7) -0.175(2) 0.633(2) 0.072(5) Uani 0.28(2) 1 d D U P A 2
H15A H 0.815745 -0.143141 0.646712 0.086 Uiso 0.28(2) 1 calc R U P A 2
C17A C 0.462(5) -0.192(2) 0.5020(15) 0.074(5) Uani 0.28(2) 1 d D U P A 2
H17C H 0.512868 -0.183988 0.471058 0.089 Uiso 0.28(2) 1 calc R U P A 2
H17D H 0.399149 -0.230134 0.490860 0.089 Uiso 0.28(2) 1 calc R U P A 2
C31A C 0.562(5) -0.211(2) 0.5587(15) 0.070(5) Uani 0.28(2) 1 d D U P A 2
C33A C 0.658(6) -0.162(3) 0.581(2) 0.071(5) Uani 0.28(2) 1 d D U P A 2
H33A H 0.664617 -0.121226 0.560770 0.086 Uiso 0.28(2) 1 calc R U P A 2
C35A C 0.542(5) -0.269(2) 0.595(2) 0.068(6) Uani 0.28(2) 1 d D U P A 2
H35A H 0.467302 -0.298188 0.585913 0.081 Uiso 0.28(2) 1 calc R U P A 2
O16 O 0.858(3) 0.1421(14) 0.4707(12) 0.182(11) Uani 1 1 d . . . . .
H16A H 0.791293 0.167283 0.456146 0.273 Uiso 1 1 d R U . . .
H16B H 0.917884 0.148773 0.449426 0.273 Uiso 1 1 d R U . . .
O18 O 0.904(5) -0.007(3) 0.681(2) 0.23(2) Uani 0.5 1 d . U P . .
H18A H 0.900397 0.033646 0.693609 0.339 Uiso 0.5 1 d R U P . .
H18B H 0.934547 -0.002904 0.649719 0.339 Uiso 0.5 1 d R U P . .
O19 O 0.862(6) 0.132(3) 0.700(2) 0.18(2) Uani 0.5 1 d . . P . .
H19A H 0.932034 0.155388 0.713707 0.268 Uiso 0.5 1 d R U P . .
H19B H 0.807154 0.138068 0.723597 0.268 Uiso 0.5 1 d R U P . .
O17 O 0.953(17) 0.042(10) 0.573(8) 0.20(8) Uani 0.125 1 d . U P . .
H17E H 0.905340 0.011266 0.554040 0.293 Uiso 0.125 1 d R U P . .
H17F H 0.932080 0.079116 0.554290 0.293 Uiso 0.125 1 d R U P . .


_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 O1 2.083(11) . ?
Ni1 O4 2.040(8) . ?
Ni1 O5 2.097(10) . ?
Ni1 O7 2.095(10) . ?
Ni1 N1 2.111(15) . ?
Ni1 N2 2.048(12) . ?
Ni2 O6 2.111(10) . ?
Ni2 O8 2.051(9) . ?
Ni2 O10 2.083(10) . ?
Ni2 O11 2.123(13) . ?
Ni2 N3 2.061(17) 4_454 ?
Ni2 N4 2.090(11) 4_464 ?
O1 H1A 0.8664 . ?
O1 H1B 0.8666 . ?
O2 C20 1.253(19) . ?
O3 C30 1.263(18) . ?
O4 C30 1.250(18) . ?
O5 H5A 0.8656 . ?
O5 H5B 0.8667 . ?
O6 H6A 0.8626 . ?
O6 H6B 0.8633 . ?
O7 H7A 0.8671 . ?
O7 H7B 0.8665 . ?
O8 C1 1.248(18) . ?
O9 C8 1.28(2) . ?
O10 H10A 0.8597 . ?
O10 H10B 0.8599 . ?
O11 H11A 0.9191 . ?
O11 H11B 0.9145 . ?
O12 C1 1.267(17) . ?
O13 C20 1.225(19) . ?
O14 C8 1.27(2) . ?
N1 C22 1.35(2) . ?
N1 C34 1.26(2) . ?
N2 C4 1.336(19) . ?
N2 C26 1.33(2) . ?
N3 C2 1.34(3) . ?
N3 C15 1.42(3) . ?
N3 C2A 1.34(3) . ?
N3 C15A 1.42(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C13 C17 1.54(2) . ?
C13 C29 1.43(3) . ?
C13 C17A 1.55(3) . ?
C2 H2 0.9300 . ?
C2 C35 1.34(3) . ?
C15 H15 0.9300 . ?
C15 C33 1.43(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C31 1.57(3) . ?
C31 C33 1.39(4) . ?
C31 C35 1.43(4) . ?
C33 H33 0.9300 . ?
C35 H35 0.9300 . ?
N4 C19 1.34(2) . ?
N4 C27 1.32(2) . ?
C1 C6 1.480(18) . ?
C3 H3 0.9300 . ?
C3 C7 1.34(3) . ?
C3 C26 1.39(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.431(19) . ?
C5 H5 0.9300 . ?
C5 C7 1.34(3) . ?
C6 C16 1.397(19) . ?
C6 C18 1.382(19) . ?
C7 C29 1.48(2) . ?
C8 C10 1.467(19) . ?
C9 H9 0.9300 . ?
C9 C19 1.37(2) . ?
C9 C32 1.43(2) . ?
C10 C18 1.422(19) . ?
C10 C24 1.406(18) . ?
C11 H11 0.9300 . ?
C11 C27 1.37(2) . ?
C11 C32 1.38(2) . ?
C12 H12 0.9300 . ?
C12 C16 1.367(19) . ?
C12 C24 1.398(18) . ?
C14 C21 1.43(3) . ?
C14 C28 1.35(3) . ?
C14 C36 1.51(2) . ?
C16 C20 1.542(17) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C21 C34 1.37(2) . ?
C22 H22 0.9300 . ?
C22 C28 1.39(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C25 1.62(3) . ?
C23 C32 1.52(2) . ?
C24 C30 1.510(19) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C36 1.42(2) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C34 H34 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C2A H2A 0.9300 . ?
C2A C35A 1.34(4) . ?
C15A H15A 0.9300 . ?
C15A C33A 1.43(3) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C17A C31A 1.58(3) . ?
C31A C33A 1.39(4) . ?
C31A C35A 1.44(4) . ?
C33A H33A 0.9300 . ?
C35A H35A 0.9300 . ?
O16 H16A 0.8500 . ?
O16 H16B 0.8500 . ?
O18 H18A 0.8499 . ?
O18 H18B 0.8500 . ?
O19 H19A 0.8499 . ?
O19 H19B 0.8499 . ?
O17 H17E 0.8503 . ?
O17 H17F 0.8504 . ?

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
O1 Ni1 O5 89.3(4) . . ?
O1 Ni1 O7 89.5(4) . . ?
O1 Ni1 N1 174.6(5) . . ?
O4 Ni1 O1 85.6(4) . . ?
O4 Ni1 O5 81.5(4) . . ?
O4 Ni1 O7 91.4(4) . . ?
O4 Ni1 N1 90.4(5) . . ?
O4 Ni1 N2 171.3(5) . . ?
O5 Ni1 N1 93.7(5) . . ?
O7 Ni1 O5 172.9(4) . . ?
O7 Ni1 N1 87.0(5) . . ?
N2 Ni1 O1 90.6(5) . . ?
N2 Ni1 O5 90.6(5) . . ?
N2 Ni1 O7 96.4(4) . . ?
N2 Ni1 N1 93.9(6) . . ?
O6 Ni2 O11 172.6(4) . . ?
O8 Ni2 O6 81.0(4) . . ?
O8 Ni2 O10 85.8(4) . . ?
O8 Ni2 O11 91.8(4) . . ?
O8 Ni2 N3 89.6(6) . 4_454 ?
O8 Ni2 N4 173.3(5) . 4_464 ?
O10 Ni2 O6 90.3(4) . . ?
O10 Ni2 O11 91.0(5) . . ?
O10 Ni2 N4 89.3(5) . 4_464 ?
N3 Ni2 O6 92.0(5) 4_454 . ?
N3 Ni2 O10 174.5(6) 4_454 . ?
N3 Ni2 O11 86.1(6) 4_454 . ?
N3 Ni2 N4 95.5(6) 4_454 4_464 ?
N4 Ni2 O6 94.3(5) 4_464 . ?
N4 Ni2 O11 93.0(5) 4_464 . ?
Ni1 O1 H1A 110.5 . . ?
Ni1 O1 H1B 127.4 . . ?
H1A O1 H1B 103.6 . . ?
C30 O4 Ni1 130.8(10) . . ?
Ni1 O5 H5A 110.0 . . ?
Ni1 O5 H5B 110.1 . . ?
H5A O5 H5B 103.5 . . ?
Ni2 O6 H6A 109.9 . . ?
Ni2 O6 H6B 110.5 . . ?
H6A O6 H6B 103.7 . . ?
Ni1 O7 H7A 110.0 . . ?
Ni1 O7 H7B 110.2 . . ?
H7A O7 H7B 103.5 . . ?
C1 O8 Ni2 132.2(9) . . ?
Ni2 O10 H10A 110.0 . . ?
Ni2 O10 H10B 109.9 . . ?
H10A O10 H10B 103.9 . . ?
Ni2 O11 H11A 98.1 . . ?
Ni2 O11 H11B 74.9 . . ?
H11A O11 H11B 97.8 . . ?
C22 N1 Ni1 119.0(12) . . ?
C34 N1 Ni1 120.9(12) . . ?
C34 N1 C22 118.6(15) . . ?
C4 N2 Ni1 122.2(12) . . ?
C26 N2 Ni1 123.9(10) . . ?
C26 N2 C4 113.9(13) . . ?
C2 N3 Ni2 130.0(16) . 4 ?
C2 N3 C15 116(2) . . ?
C15 N3 Ni2 113.9(15) . 4 ?
C2A N3 C15A 116(2) . . ?
H13A C13 H13B 107.9 . . ?
H13C C13 H13D 107.3 . . ?
C17 C13 H13A 109.3 . . ?
C17 C13 H13B 109.3 . . ?
C29 C13 H13A 109.3 . . ?
C29 C13 H13B 109.3 . . ?
C29 C13 H13C 108.0 . . ?
C29 C13 H13D 108.0 . . ?
C29 C13 C17 111.7(19) . . ?
C29 C13 C17A 117.1(19) . . ?
C17A C13 H13C 108.0 . . ?
C17A C13 H13D 108.0 . . ?
N3 C2 H2 116.1 . . ?
C35 C2 N3 128(3) . . ?
C35 C2 H2 116.1 . . ?
N3 C15 H15 120.0 . . ?
N3 C15 C33 120(2) . . ?
C33 C15 H15 120.0 . . ?
C13 C17 H17A 110.0 . . ?
C13 C17 H17B 110.0 . . ?
C13 C17 C31 108.6(18) . . ?
H17A C17 H17B 108.3 . . ?
C31 C17 H17A 110.0 . . ?
C31 C17 H17B 110.0 . . ?
C33 C31 C17 117(2) . . ?
C33 C31 C35 118(2) . . ?
C35 C31 C17 124(3) . . ?
C15 C33 H33 120.0 . . ?
C31 C33 C15 120(2) . . ?
C31 C33 H33 120.0 . . ?
C2 C35 C31 118(3) . . ?
C2 C35 H35 121.1 . . ?
C31 C35 H35 121.1 . . ?
C19 N4 Ni2 118.7(12) . 4_565 ?
C27 N4 Ni2 121.3(11) . 4_565 ?
C27 N4 C19 119.5(13) . . ?
O8 C1 O12 124.4(11) . . ?
O8 C1 C6 116.3(12) . . ?
O12 C1 C6 119.3(13) . . ?
C7 C3 H3 120.6 . . ?
C7 C3 C26 118.7(18) . . ?
C26 C3 H3 120.6 . . ?
N2 C4 H4 118.4 . . ?
N2 C4 C5 123.1(16) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 H5 120.4 . . ?
C7 C5 C4 119.1(16) . . ?
C7 C5 H5 120.4 . . ?
C16 C6 C1 119.7(11) . . ?
C18 C6 C1 119.2(12) . . ?
C18 C6 C16 121.0(12) . . ?
C3 C7 C5 119.0(16) . . ?
C3 C7 C29 121(2) . . ?
C5 C7 C29 120.2(19) . . ?
O9 C8 C10 119.7(14) . . ?
O14 C8 O9 123.5(13) . . ?
O14 C8 C10 116.8(16) . . ?
C19 C9 H9 119.1 . . ?
C19 C9 C32 121.8(19) . . ?
C32 C9 H9 119.1 . . ?
C18 C10 C8 119.6(12) . . ?
C24 C10 C8 122.0(11) . . ?
C24 C10 C18 118.0(11) . . ?
C27 C11 H11 120.0 . . ?
C27 C11 C32 120.0(16) . . ?
C32 C11 H11 120.0 . . ?
C16 C12 H12 119.0 . . ?
C16 C12 C24 122.1(13) . . ?
C24 C12 H12 119.0 . . ?
C21 C14 C36 122.9(18) . . ?
C28 C14 C21 116.2(17) . . ?
C28 C14 C36 120.6(17) . . ?
C6 C16 C20 122.2(11) . . ?
C12 C16 C6 118.8(11) . . ?
C12 C16 C20 119.0(12) . . ?
C6 C18 C10 120.4(14) . . ?
C6 C18 H18 119.8 . . ?
C10 C18 H18 119.8 . . ?
N4 C19 C9 119.8(17) . . ?
N4 C19 H19 120.1 . . ?
C9 C19 H19 120.1 . . ?
O2 C20 C16 116.2(14) . . ?
O13 C20 O2 126.4(12) . . ?
O13 C20 C16 117.4(14) . . ?
C14 C21 H21 120.5 . . ?
C34 C21 C14 119.1(17) . . ?
C34 C21 H21 120.5 . . ?
N1 C22 H22 118.9 . . ?
N1 C22 C28 122.2(17) . . ?
C28 C22 H22 118.9 . . ?
H23A C23 H23B 108.3 . . ?
C25 C23 H23A 109.9 . . ?
C25 C23 H23B 109.9 . . ?
C32 C23 H23A 109.9 . . ?
C32 C23 H23B 109.9 . . ?
C32 C23 C25 109.0(16) . . ?
C10 C24 C30 119.8(11) . . ?
C12 C24 C10 119.6(11) . . ?
C12 C24 C30 120.6(13) . . ?
C23 C25 H25A 109.0 . . ?
C23 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C36 C25 C23 112.9(14) . . ?
C36 C25 H25A 109.0 . . ?
C36 C25 H25B 109.0 . . ?
N2 C26 C3 126.1(17) . . ?
N2 C26 H26 117.0 . . ?
C3 C26 H26 117.0 . . ?
N4 C27 C11 123.2(17) . . ?
N4 C27 H27 118.4 . . ?
C11 C27 H27 118.4 . . ?
C14 C28 C22 119.6(18) . . ?
C14 C28 H28 120.2 . . ?
C22 C28 H28 120.2 . . ?
C13 C29 C7 117(2) . . ?
C13 C29 H29A 108.1 . . ?
C13 C29 H29B 108.1 . . ?
C7 C29 H29A 108.1 . . ?
C7 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
O3 C30 C24 118.1(13) . . ?
O4 C30 O3 126.8(13) . . ?
O4 C30 C24 115.1(13) . . ?
C9 C32 C23 122.2(18) . . ?
C11 C32 C9 115.0(13) . . ?
C11 C32 C23 122.4(16) . . ?
N1 C34 C21 124.0(16) . . ?
N1 C34 H34 118.0 . . ?
C21 C34 H34 118.0 . . ?
C14 C36 H36A 108.2 . . ?
C14 C36 H36B 108.2 . . ?
C25 C36 C14 116.5(15) . . ?
C25 C36 H36A 108.2 . . ?
C25 C36 H36B 108.2 . . ?
H36A C36 H36B 107.3 . . ?
N3 C2A H2A 116.3 . . ?
C35A C2A N3 127(3) . . ?
C35A C2A H2A 116.3 . . ?
N3 C15A H15A 119.9 . . ?
N3 C15A C33A 120(2) . . ?
C33A C15A H15A 119.9 . . ?
C13 C17A H17C 110.0 . . ?
C13 C17A H17D 110.0 . . ?
C13 C17A C31A 109(2) . . ?
H17C C17A H17D 108.4 . . ?
C31A C17A H17C 110.0 . . ?
C31A C17A H17D 110.0 . . ?
C33A C31A C17A 117(3) . . ?
C33A C31A C35A 118(2) . . ?
C35A C31A C17A 124(3) . . ?
C15A C33A H33A 120.0 . . ?
C31A C33A C15A 120(3) . . ?
C31A C33A H33A 120.0 . . ?
C2A C35A C31A 117(3) . . ?
C2A C35A H35A 121.4 . . ?
C31A C35A H35A 121.4 . . ?
H16A O16 H16B 104.5 . . ?
H18A O18 H18B 104.5 . . ?
H19A O19 H19B 104.5 . . ?
H17E O17 H17F 104.5 . . ?

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
_geom_hbond_publ_flag
O1 H1A O13 0.87 1.97 2.734(13) 146.8 3_445 yes
O1 H1B O14 0.87 2.06 2.839(14) 150.1 . yes
O5 H5A O2 0.87 1.86 2.675(13) 155.2 3_445 yes
O5 H5B O9 0.87 2.30 3.156(17) 169.6 . yes
O6 H6A O14 0.86 1.86 2.719(14) 174.3 3 yes
O6 H6B O13 0.86 2.26 3.104(16) 166.9 . yes
O7 H7A O12 0.87 1.91 2.760(17) 167.9 3_545 yes
O7 H7B O3 0.87 1.95 2.724(14) 148.4 . yes
O10 H10A O9 0.86 1.82 2.674(14) 172.6 3 yes
O10 H10B O2 0.86 2.04 2.885(13) 167.9 . yes
O11 H11A O12 0.92 1.86 2.738(14) 160.2 . yes
O11 H11B O3 0.91 2.10 2.763(19) 128.7 3_455 yes
O11 H11B O10 0.91 2.35 2.998(17) 127.4 . yes
C15 H15 O18 0.93 2.70 3.43(6) 136.4 . yes
C17 H17B O5 0.97 2.68 3.43(3) 135.0 3_545 yes
C5 H5 O9 0.93 2.57 3.48(2) 165.0 3_545 yes
C11 H11 O13 0.93 2.52 3.43(2) 167.9 2_565 yes
C23 H23A O12 0.97 2.56 3.26(3) 129.7 2_665 yes
C27 H27 O3 0.93 2.54 3.46(2) 170.6 2_565 yes
C2A H2A N4 0.93 2.52 3.13(4) 123.5 1_545 yes
C17A H17C O5 0.97 2.65 3.37(5) 131.5 3_545 yes
C17A H17D O16 0.97 2.55 3.42(6) 149.7 3_445 yes
O16 H16A O7 0.85 2.22 3.06(3) 167.7 . yes
O16 H16B O2 0.85 2.03 2.85(3) 163.5 3_545 yes
O18 H18A O19 0.85 1.97 2.79(7) 163.0 . yes
O18 H18B O17 0.85 2.04 2.84(19) 155.4 . yes
O19 H19A O11 0.85 2.37 3.21(6) 170.8 2_665 yes
O19 H19B O14 0.85 2.15 2.99(5) 167.0 4 yes
O17 H17F O16 0.85 2.34 3.12(19) 154.1 . yes

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 O4 C30 O3 -20(2) . . . . ?
Ni1 O4 C30 C24 161.8(10) . . . . ?
Ni1 N1 C22 C28 164.4(15) . . . . ?
Ni1 N1 C34 C21 -160.9(15) . . . . ?
Ni1 N2 C4 C5 -175.2(14) . . . . ?
Ni1 N2 C26 C3 175.8(16) . . . . ?
Ni2 O8 C1 O12 19(2) . . . . ?
Ni2 O8 C1 C6 -163.2(10) . . . . ?
Ni2 N3 C2 C35 166(2) 4 . . . ?
Ni2 N3 C15 C33 -171(2) 4 . . . ?
Ni2 N3 C2A C35A 161(7) 4 . . . ?
Ni2 N3 C15A C33A -164(5) 4 . . . ?
Ni2 N4 C19 C9 178.1(15) 4_565 . . . ?
Ni2 N4 C27 C11 -179.0(14) 4_565 . . . ?
O8 C1 C6 C16 35(2) . . . . ?
O8 C1 C6 C18 -139.7(15) . . . . ?
O9 C8 C10 C18 -67(2) . . . . ?
O9 C8 C10 C24 120.0(17) . . . . ?
O12 C1 C6 C16 -147.0(15) . . . . ?
O12 C1 C6 C18 38(2) . . . . ?
O14 C8 C10 C18 112.8(17) . . . . ?
O14 C8 C10 C24 -61(2) . . . . ?
N1 C22 C28 C14 -3(3) . . . . ?
N2 C4 C5 C7 -3(3) . . . . ?
N3 C2 C35 C31 7(5) . . . . ?
N3 C15 C33 C31 2(4) . . . . ?
N3 C2A C35A C31A 14(11) . . . . ?
N3 C15A C33A C31A -3(12) . . . . ?
C13 C17 C31 C33 -101(3) . . . . ?
C13 C17 C31 C35 74(3) . . . . ?
C13 C17A C31A C33A -60(6) . . . . ?
C13 C17A C31A C35A 108(5) . . . . ?
C2 N3 C15 C33 2(4) . . . . ?
C15 N3 C2 C35 -7(4) . . . . ?
C17 C13 C29 C7 -75(3) . . . . ?
C17 C31 C33 C15 173(2) . . . . ?
C17 C31 C35 C2 -177(2) . . . . ?
C33 C31 C35 C2 -1(4) . . . . ?
C35 C31 C33 C15 -3(4) . . . . ?
C1 C6 C16 C12 -173.3(15) . . . . ?
C1 C6 C16 C20 9(3) . . . . ?
C1 C6 C18 C10 176.4(15) . . . . ?
C3 C7 C29 C13 -80(3) . . . . ?
C4 N2 C26 C3 -2(3) . . . . ?
C4 C5 C7 C3 1(3) . . . . ?
C4 C5 C7 C29 179.6(19) . . . . ?
C5 C7 C29 C13 102(3) . . . . ?
C6 C16 C20 O2 62(2) . . . . ?
C6 C16 C20 O13 -116.9(17) . . . . ?
C7 C3 C26 N2 1(3) . . . . ?
C8 C10 C18 C6 -176.2(16) . . . . ?
C8 C10 C24 C12 174.1(17) . . . . ?
C8 C10 C24 C30 -9(2) . . . . ?
C10 C24 C30 O3 143.9(15) . . . . ?
C10 C24 C30 O4 -37(2) . . . . ?
C12 C16 C20 O2 -115.8(17) . . . . ?
C12 C16 C20 O13 65(2) . . . . ?
C12 C24 C30 O3 -39(2) . . . . ?
C12 C24 C30 O4 139.7(16) . . . . ?
C14 C21 C34 N1 -4(3) . . . . ?
C16 C6 C18 C10 1(2) . . . . ?
C16 C12 C24 C10 3(3) . . . . ?
C16 C12 C24 C30 -174.5(16) . . . . ?
C18 C6 C16 C12 2(3) . . . . ?
C18 C6 C16 C20 -176.4(15) . . . . ?
C18 C10 C24 C12 1(2) . . . . ?
C18 C10 C24 C30 177.6(15) . . . . ?
C19 N4 C27 C11 -7(3) . . . . ?
C19 C9 C32 C11 7(3) . . . . ?
C19 C9 C32 C23 -179.5(19) . . . . ?
C21 C14 C28 C22 4(3) . . . . ?
C21 C14 C36 C25 -6(3) . . . . ?
C22 N1 C34 C21 5(3) . . . . ?
C23 C25 C36 C14 -162.9(16) . . . . ?
C24 C10 C18 C6 -3(2) . . . . ?
C24 C12 C16 C6 -4(3) . . . . ?
C24 C12 C16 C20 174.4(16) . . . . ?
C25 C23 C32 C9 -98(2) . . . . ?
C25 C23 C32 C11 74(2) . . . . ?
C26 N2 C4 C5 3(3) . . . . ?
C26 C3 C7 C5 -1(3) . . . . ?
C26 C3 C7 C29 -179(2) . . . . ?
C27 N4 C19 C9 6(3) . . . . ?
C27 C11 C32 C9 -8(3) . . . . ?
C27 C11 C32 C23 178.7(18) . . . . ?
C28 C14 C21 C34 -1(3) . . . . ?
C28 C14 C36 C25 167.7(18) . . . . ?
C29 C13 C17 C31 -180(2) . . . . ?
C29 C13 C17A C31A 169(3) . . . . ?
C32 C9 C19 N4 -6(3) . . . . ?
C32 C11 C27 N4 8(3) . . . . ?
C32 C23 C25 C36 179.9(17) . . . . ?
C34 N1 C22 C28 -2(3) . . . . ?
C36 C14 C21 C34 172.9(17) . . . . ?
C36 C14 C28 C22 -170.2(17) . . . . ?
C2A N3 C15A C33A 3(10) . . . . ?
C15A N3 C2A C35A -9(10) . . . . ?
C17A C13 C29 C7 -125(3) . . . . ?
C17A C31A C33A C15A 177(6) . . . . ?
C17A C31A C35A C2A 179(5) . . . . ?
C33A C31A C35A C2A -14(9) . . . . ?
C35A C31A C33A C15A 9(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(4)
2 0.47(4)

####################################################################### 
# 
# 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_a_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2491446'
_audit_update_record             
;
2025-10-20 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_audit_creation_date             2025-10-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H42 N4 Ni2 O14, 5.75(H2 O)'
_chemical_formula_sum            'C36 H53.50 N4 Ni2 O19.75'
_chemical_formula_weight         975.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.870(11)
_cell_length_b                   19.429(12)
_cell_length_c                   23.223(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.06(3)
_cell_angle_gamma                90
_cell_volume                     4410(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2046
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1512
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56365
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.287
_diffrn_reflns_theta_min         2.058
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5765
_reflns_number_total             7865
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         7865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+0.2043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1275
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O19(0.75) H19C(0.75) H19D(0.75)
3.a Free rotating group:
 O2(H2A,H2B), O7(H7A,H7B), O9(H9A,H9B), O15(H15A,H15B), O17(H17C,H17D),
 O19(H19C,H19D)
3.b Rotating group:
 O6(H6A,H6B), O1(H1A,H1B), O5(H5A,H5B), O14(H14A,H14B), O8(H8A,H8B), O4(H4A,H4B)
3.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B), C32(H32A,
 H32B), C35(H35A,H35B)
3.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C11(H11), C15(H15), C18(H18),
 C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.79378(4) 0.48880(2) 0.58996(2) 0.01487(12) Uani 1 1 d . . . . .
Ni2 Ni 0.70761(4) 1.02637(2) 0.41210(2) 0.01508(13) Uani 1 1 d . . . . .
O6 O 0.5020(2) 1.03561(11) 0.42939(9) 0.0197(5) Uani 1 1 d . . . . .
H6A H 0.500517 1.060131 0.460693 0.030 Uiso 1 1 d R U . . .
H6B H 0.472009 0.995330 0.438147 0.030 Uiso 1 1 d R U . . .
O3 O 1.0223(2) 0.87558(11) 0.46714(10) 0.0238(5) Uani 1 1 d . . . . .
O1 O 0.7700(2) 1.03474(11) 0.50200(9) 0.0190(5) Uani 1 1 d . . . . .
H1A H 0.837717 1.063654 0.508454 0.029 Uiso 1 1 d R U . . .
H1B H 0.804376 0.995652 0.515233 0.029 Uiso 1 1 d R U . . .
O5 O 0.9093(2) 1.00501(11) 0.39819(9) 0.0192(5) Uani 1 1 d . . . . .
H5A H 0.965598 1.031211 0.420616 0.029 Uiso 1 1 d R U . . .
H5B H 0.930844 0.963342 0.409879 0.029 Uiso 1 1 d R U . . .
O14 O 0.9988(2) 0.47637(11) 0.57475(9) 0.0187(5) Uani 1 1 d . . . . .
H14A H 1.000666 0.449709 0.544758 0.028 Uiso 1 1 d R U . . .
H14B H 1.030220 0.515607 0.564233 0.028 Uiso 1 1 d R U . . .
O8 O 0.5898(2) 0.51090(11) 0.59886(9) 0.0194(5) Uani 1 1 d . . . . .
H8A H 0.537518 0.477892 0.583282 0.029 Uiso 1 1 d R U . . .
H8B H 0.563211 0.547052 0.578198 0.029 Uiso 1 1 d R U . . .
O10 O 0.5174(2) 0.90109(11) 0.46646(9) 0.0201(5) Uani 1 1 d . . . . .
O12 O 0.9074(2) 0.91254(11) 0.53839(9) 0.0206(5) Uani 1 1 d . . . . .
O4 O 0.7278(2) 0.46367(11) 0.50187(9) 0.0187(5) Uani 1 1 d . . . . .
H4A H 0.650978 0.441019 0.499212 0.028 Uiso 1 1 d R U . . .
H4B H 0.785217 0.434711 0.489908 0.028 Uiso 1 1 d R U . . .
O13 O 0.4802(2) 0.62796(11) 0.51586(10) 0.0248(6) Uani 1 1 d . . . . .
O11 O 0.9828(2) 0.60207(11) 0.52100(9) 0.0193(5) Uani 1 1 d . . . . .
O18 O 0.5958(2) 0.58439(11) 0.44731(9) 0.0217(5) Uani 1 1 d . . . . .
O16 O 0.7870(2) 0.58698(11) 0.55873(9) 0.0185(5) Uani 1 1 d . . . . .
O20 O 0.7087(2) 0.92204(11) 0.42638(9) 0.0183(5) Uani 1 1 d . . . . .
N1 N 0.7722(3) 0.38722(13) 0.61338(11) 0.0185(6) Uani 1 1 d . . . . .
N4 N 0.6253(3) 1.01368(13) 0.32580(11) 0.0194(6) Uani 1 1 d . . . . .
N3 N 1.1329(3) 0.02441(13) 0.82725(11) 0.0200(6) Uani 1 1 d . . . . .
N2 N 0.2620(3) 0.63056(13) 0.09669(10) 0.0182(6) Uani 1 1 d . . . . .
C1 C 0.8642(3) 0.61982(15) 0.52940(12) 0.0146(7) Uani 1 1 d . . . . .
C2 C 0.7908(4) 0.26663(17) 0.59351(13) 0.0238(8) Uani 1 1 d . . . . .
H2 H 0.826321 0.231392 0.571531 0.029 Uiso 1 1 calc R U . . .
C3 C 1.0475(4) -0.01220(17) 0.78854(13) 0.0232(8) Uani 1 1 d . . . . .
H3 H 1.035077 -0.059651 0.796149 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6335(3) 0.88489(15) 0.45416(13) 0.0158(7) Uani 1 1 d . . . . .
C5 C 0.2987(4) 0.74692(17) 0.06895(14) 0.0227(8) Uani 1 1 d . . . . .
H5 H 0.336740 0.777888 0.043917 0.027 Uiso 1 1 calc R U . . .
C6 C 0.8351(3) 0.80918(16) 0.49040(13) 0.0171(7) Uani 1 1 d . . . . .
C7 C 1.0839(4) 0.12261(19) 0.76479(15) 0.0293(9) Uani 1 1 d . . . . .
H7 H 1.099165 0.169917 0.757592 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6641(3) 0.69297(15) 0.48758(12) 0.0165(7) Uani 1 1 d . . . . .
C9 C 0.5540(4) 0.93137(17) 0.25043(13) 0.0213(7) Uani 1 1 d . . . . .
H9 H 0.567675 0.887753 0.233680 0.026 Uiso 1 1 calc R U . . .
C10 C 0.9286(3) 0.87079(16) 0.49798(13) 0.0168(7) Uani 1 1 d . . . . .
C11 C 0.1910(4) 0.65460(17) 0.13800(14) 0.0225(8) Uani 1 1 d . . . . .
H11 H 0.153528 0.622561 0.162336 0.027 Uiso 1 1 calc R U . . .
C12 C 0.6931(3) 0.81598(15) 0.47326(12) 0.0162(7) Uani 1 1 d . . . . .
C13 C 0.3398(4) 0.94983(15) 0.17675(13) 0.0192(7) Uani 1 1 d . . . . .
H13A H 0.347729 0.977771 0.141726 0.023 Uiso 1 1 calc R U . . .
H13B H 0.248540 0.958842 0.188183 0.023 Uiso 1 1 calc R U . . .
C14 C 0.5717(3) 0.63036(16) 0.48397(13) 0.0181(7) Uani 1 1 d . . . . .
C15 C 0.6635(4) 0.30345(18) 0.66720(14) 0.0274(8) Uani 1 1 d . . . . .
H15 H 0.609673 0.294167 0.697159 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8057(3) 0.68694(15) 0.50532(12) 0.0152(7) Uani 1 1 d . . . . .
C17 C 0.6698(4) 0.17603(17) 0.64641(15) 0.0277(9) Uani 1 1 d . . . . .
H17A H 0.666900 0.149648 0.609787 0.033 Uiso 1 1 calc R U . . .
H17B H 0.576626 0.175497 0.657611 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5274(3) 1.05642(16) 0.29923(13) 0.0202(7) Uani 1 1 d . . . . .
H18 H 0.519464 1.100965 0.315290 0.024 Uiso 1 1 calc R U . . .
C19 C 0.2179(4) 0.84851(16) 0.12279(14) 0.0220(8) Uani 1 1 d . . . . .
H19A H 0.137397 0.858186 0.142573 0.026 Uiso 1 1 calc R U . . .
H19B H 0.206221 0.873604 0.085322 0.026 Uiso 1 1 calc R U . . .
C20 C 0.4389(4) 1.03881(16) 0.25022(13) 0.0223(8) Uani 1 1 d . . . . .
H20 H 0.371964 1.070683 0.233218 0.027 Uiso 1 1 calc R U . . .
C21 C 0.7682(4) 0.14025(17) 0.69403(14) 0.0259(8) Uani 1 1 d . . . . .
H21A H 0.785570 0.171400 0.727996 0.031 Uiso 1 1 calc R U . . .
H21B H 0.723109 0.098423 0.706583 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6398(4) 0.95254(17) 0.29954(13) 0.0219(8) Uani 1 1 d . . . . .
H22 H 0.711909 0.922851 0.315459 0.026 Uiso 1 1 calc R U . . .
C23 C 0.8202(4) 0.33487(17) 0.58356(14) 0.0234(8) Uani 1 1 d . . . . .
H23 H 0.876313 0.345379 0.554678 0.028 Uiso 1 1 calc R U . . .
C24 C 0.8901(3) 0.74408(16) 0.50574(13) 0.0173(7) Uani 1 1 d . . . . .
H24 H 0.986079 0.739076 0.516520 0.021 Uiso 1 1 calc R U . . .
C25 C 0.1707(4) 0.72417(17) 0.14631(14) 0.0236(8) Uani 1 1 d . . . . .
H25 H 0.118480 0.739029 0.175378 0.028 Uiso 1 1 calc R U . . .
C26 C 0.6962(4) 0.37065(17) 0.65505(14) 0.0241(8) Uani 1 1 d . . . . .
H26 H 0.663607 0.406650 0.677135 0.029 Uiso 1 1 calc R U . . .
C27 C 0.3149(4) 0.67728(16) 0.06235(14) 0.0220(8) Uani 1 1 d . . . . .
H27 H 0.364643 0.661237 0.032840 0.026 Uiso 1 1 calc R U . . .
C28 C 0.4486(4) 0.97325(16) 0.22563(13) 0.0190(7) Uani 1 1 d . . . . .
C29 C 1.1524(4) 0.09137(17) 0.81384(14) 0.0253(8) Uani 1 1 d . . . . .
H29 H 1.215876 0.117862 0.839276 0.030 Uiso 1 1 calc R U . . .
C30 C 0.2272(3) 0.77274(16) 0.11186(13) 0.0196(7) Uani 1 1 d . . . . .
C31 C 0.9929(4) 0.08515(19) 0.72606(14) 0.0267(8) Uani 1 1 d . . . . .
C32 C 0.3490(4) 0.87334(16) 0.16102(13) 0.0201(7) Uani 1 1 d . . . . .
H32A H 0.363832 0.845660 0.197140 0.024 Uiso 1 1 calc R U . . .
H32B H 0.428403 0.866169 0.139973 0.024 Uiso 1 1 calc R U . . .
C33 C 0.9771(4) 0.01562(18) 0.73832(15) 0.0286(9) Uani 1 1 d . . . . .
H33 H 0.918157 -0.012469 0.712299 0.034 Uiso 1 1 calc R U . . .
C34 C 0.6082(3) 0.75800(15) 0.47210(13) 0.0173(7) Uani 1 1 d . . . . .
H34 H 0.512411 0.762700 0.460790 0.021 Uiso 1 1 calc R U . . .
C35 C 0.9050(4) 0.1197(2) 0.67594(15) 0.0334(9) Uani 1 1 d . . . . .
H35A H 0.889635 0.087838 0.642397 0.040 Uiso 1 1 calc R U . . .
H35B H 0.952327 0.161109 0.663876 0.040 Uiso 1 1 calc R U . . .
C36 C 0.7092(4) 0.24949(17) 0.63562(14) 0.0220(8) Uani 1 1 d . . . . .
O2 O 0.5681(4) 0.7467(2) 0.24525(16) 0.0726(11) Uani 1 1 d G . . . .
H2A H 0.609966 0.746866 0.214680 0.109 Uiso 1 1 d G U . . .
H2B H 0.633688 0.746466 0.274480 0.109 Uiso 1 1 d G U . . .
O7 O 0.7803(3) 0.61224(14) 0.36669(11) 0.0353(7) Uani 1 1 d G . . . .
H7A H 0.724167 0.610344 0.392356 0.053 Uiso 1 1 d G U . . .
H7B H 0.845843 0.583902 0.379612 0.053 Uiso 1 1 d G U . . .
O9 O 0.8114(5) 0.7443(2) 0.33302(15) 0.0776(12) Uani 1 1 d G . . . .
H9A H 0.811340 0.706002 0.352370 0.116 Uiso 1 1 d G U . . .
H9B H 0.850342 0.773893 0.358192 0.116 Uiso 1 1 d G U . . .
O15 O 0.7444(4) 0.88177(19) 0.62506(13) 0.0567(9) Uani 1 1 d G . . . .
H15A H 0.799109 0.889857 0.599552 0.085 Uiso 1 1 d G U . . .
H15B H 0.677979 0.911598 0.620860 0.085 Uiso 1 1 d G U . . .
O17 O 0.6599(5) 0.7407(2) 0.63292(16) 0.0823(13) Uani 1 1 d G . . . .
H17C H 0.613826 0.740461 0.662226 0.123 Uiso 1 1 d G U . . .
H17D H 0.718883 0.773883 0.640688 0.123 Uiso 1 1 d G U . . .
O19 O 0.9346(5) 0.6682(3) 0.2325(2) 0.0767(15) Uani 0.75 1 d G . P . .
H19C H 0.854301 0.658089 0.213911 0.115 Uiso 0.75 1 d G U P . .
H19D H 0.917767 0.685463 0.265332 0.115 Uiso 0.75 1 d G U P . .


_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 O14 2.116(3) . ?
Ni1 O8 2.097(3) . ?
Ni1 O4 2.115(2) . ?
Ni1 O16 2.039(2) . ?
Ni1 N1 2.066(3) . ?
Ni1 N3 2.076(3) 2_756 ?
Ni2 O6 2.131(3) . ?
Ni2 O1 2.099(2) . ?
Ni2 O5 2.102(3) . ?
Ni2 O20 2.054(2) . ?
Ni2 N4 2.069(3) . ?
Ni2 N2 2.061(3) 2_655 ?
O6 H6A 0.8710 . ?
O6 H6B 0.8709 . ?
O3 C10 1.250(4) . ?
O1 H1A 0.8700 . ?
O1 H1B 0.8701 . ?
O5 H5A 0.8708 . ?
O5 H5B 0.8708 . ?
O14 H14A 0.8702 . ?
O14 H14B 0.8708 . ?
O8 H8A 0.8697 . ?
O8 H8B 0.8702 . ?
O10 C4 1.259(4) . ?
O12 C10 1.280(4) . ?
O4 H4A 0.8712 . ?
O4 H4B 0.8715 . ?
O13 C14 1.246(4) . ?
O11 C1 1.261(4) . ?
O18 C14 1.279(4) . ?
O16 C1 1.264(4) . ?
O20 C4 1.274(4) . ?
N1 C23 1.353(4) . ?
N1 C26 1.344(4) . ?
N4 C18 1.355(4) . ?
N4 C22 1.352(4) . ?
N3 C3 1.346(4) . ?
N3 C29 1.358(4) . ?
N2 C11 1.348(4) . ?
N2 C27 1.360(4) . ?
C1 C16 1.502(4) . ?
C2 H2 0.9500 . ?
C2 C23 1.384(5) . ?
C2 C36 1.392(5) . ?
C3 H3 0.9500 . ?
C3 C33 1.382(5) . ?
C4 C12 1.504(4) . ?
C5 H5 0.9500 . ?
C5 C27 1.374(5) . ?
C5 C30 1.393(5) . ?
C6 C10 1.507(4) . ?
C6 C12 1.408(5) . ?
C6 C24 1.403(4) . ?
C7 H7 0.9500 . ?
C7 C29 1.381(5) . ?
C7 C31 1.385(5) . ?
C8 C14 1.516(4) . ?
C8 C16 1.405(5) . ?
C8 C34 1.405(4) . ?
C9 H9 0.9500 . ?
C9 C22 1.384(4) . ?
C9 C28 1.381(5) . ?
C11 H11 0.9500 . ?
C11 C25 1.384(5) . ?
C12 C34 1.402(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C28 1.519(4) . ?
C13 C32 1.536(4) . ?
C15 H15 0.9500 . ?
C15 C26 1.384(5) . ?
C15 C36 1.390(5) . ?
C16 C24 1.387(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C21 1.533(4) . ?
C17 C36 1.510(4) . ?
C18 H18 0.9500 . ?
C18 C20 1.378(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C30 1.499(4) . ?
C19 C32 1.540(5) . ?
C20 H20 0.9500 . ?
C20 C28 1.405(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C35 1.523(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C30 1.402(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C31 C33 1.394(5) . ?
C31 C35 1.508(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O2 H2A 0.8702 . ?
O2 H2B 0.8698 . ?
O7 H7A 0.8697 . ?
O7 H7B 0.8701 . ?
O9 H9A 0.8689 . ?
O9 H9B 0.8704 . ?
O15 H15A 0.8701 . ?
O15 H15B 0.8701 . ?
O17 H17C 0.8702 . ?
O17 H17D 0.8696 . ?
O19 H19C 0.8699 . ?
O19 H19D 0.8700 . ?

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
O8 Ni1 O14 173.51(8) . . ?
O8 Ni1 O4 88.44(10) . . ?
O4 Ni1 O14 89.10(10) . . ?
O16 Ni1 O14 91.84(9) . . ?
O16 Ni1 O8 81.91(9) . . ?
O16 Ni1 O4 83.20(9) . . ?
O16 Ni1 N1 171.13(10) . . ?
O16 Ni1 N3 90.43(10) . 2_756 ?
N1 Ni1 O14 94.08(10) . . ?
N1 Ni1 O8 91.93(10) . . ?
N1 Ni1 O4 90.28(9) . . ?
N1 Ni1 N3 96.31(10) . 2_756 ?
N3 Ni1 O14 88.59(11) 2_756 . ?
N3 Ni1 O8 93.16(11) 2_756 . ?
N3 Ni1 O4 173.15(10) 2_756 . ?
O1 Ni2 O6 87.72(10) . . ?
O1 Ni2 O5 90.92(10) . . ?
O5 Ni2 O6 173.20(9) . . ?
O20 Ni2 O6 92.08(9) . . ?
O20 Ni2 O1 85.51(8) . . ?
O20 Ni2 O5 81.17(9) . . ?
O20 Ni2 N4 91.79(9) . . ?
O20 Ni2 N2 171.11(10) . 2_655 ?
N4 Ni2 O6 86.42(11) . . ?
N4 Ni2 O1 173.46(10) . . ?
N4 Ni2 O5 94.55(11) . . ?
N2 Ni2 O6 95.26(10) 2_655 . ?
N2 Ni2 O1 89.77(9) 2_655 . ?
N2 Ni2 O5 91.40(10) 2_655 . ?
N2 Ni2 N4 93.66(10) 2_655 . ?
Ni2 O6 H6A 109.4 . . ?
Ni2 O6 H6B 109.4 . . ?
H6A O6 H6B 104.5 . . ?
Ni2 O1 H1A 109.4 . . ?
Ni2 O1 H1B 109.2 . . ?
H1A O1 H1B 104.5 . . ?
Ni2 O5 H5A 109.4 . . ?
Ni2 O5 H5B 109.3 . . ?
H5A O5 H5B 104.4 . . ?
Ni1 O14 H14A 109.2 . . ?
Ni1 O14 H14B 109.5 . . ?
H14A O14 H14B 104.4 . . ?
Ni1 O8 H8A 109.3 . . ?
Ni1 O8 H8B 109.3 . . ?
H8A O8 H8B 104.5 . . ?
Ni1 O4 H4A 109.4 . . ?
Ni1 O4 H4B 109.4 . . ?
H4A O4 H4B 104.5 . . ?
C1 O16 Ni1 132.2(2) . . ?
C4 O20 Ni2 130.6(2) . . ?
C23 N1 Ni1 121.8(2) . . ?
C26 N1 Ni1 120.5(2) . . ?
C26 N1 C23 117.3(3) . . ?
C18 N4 Ni2 121.7(2) . . ?
C22 N4 Ni2 119.3(2) . . ?
C22 N4 C18 116.5(3) . . ?
C3 N3 Ni1 123.1(2) . 2_746 ?
C3 N3 C29 116.7(3) . . ?
C29 N3 Ni1 119.3(2) . 2_746 ?
C11 N2 Ni2 120.5(2) . 2_645 ?
C11 N2 C27 117.8(3) . . ?
C27 N2 Ni2 121.6(2) . 2_645 ?
O11 C1 O16 126.0(3) . . ?
O11 C1 C16 119.8(3) . . ?
O16 C1 C16 114.2(3) . . ?
C23 C2 H2 119.9 . . ?
C23 C2 C36 120.1(3) . . ?
C36 C2 H2 119.9 . . ?
N3 C3 H3 118.3 . . ?
N3 C3 C33 123.4(3) . . ?
C33 C3 H3 118.3 . . ?
O10 C4 O20 125.9(3) . . ?
O10 C4 C12 119.1(3) . . ?
O20 C4 C12 115.0(3) . . ?
C27 C5 H5 119.6 . . ?
C27 C5 C30 120.9(3) . . ?
C30 C5 H5 119.6 . . ?
C12 C6 C10 121.9(3) . . ?
C24 C6 C10 118.5(3) . . ?
C24 C6 C12 119.4(3) . . ?
C29 C7 H7 119.9 . . ?
C29 C7 C31 120.2(3) . . ?
C31 C7 H7 119.9 . . ?
C16 C8 C14 121.0(3) . . ?
C34 C8 C14 119.7(3) . . ?
C34 C8 C16 119.3(3) . . ?
C22 C9 H9 119.8 . . ?
C28 C9 H9 119.8 . . ?
C28 C9 C22 120.4(3) . . ?
O3 C10 O12 125.7(3) . . ?
O3 C10 C6 118.9(3) . . ?
O12 C10 C6 115.3(3) . . ?
N2 C11 H11 118.7 . . ?
N2 C11 C25 122.5(3) . . ?
C25 C11 H11 118.7 . . ?
C6 C12 C4 120.0(3) . . ?
C34 C12 C4 120.1(3) . . ?
C34 C12 C6 119.9(3) . . ?
H13A C13 H13B 107.6 . . ?
C28 C13 H13A 108.7 . . ?
C28 C13 H13B 108.7 . . ?
C28 C13 C32 114.1(3) . . ?
C32 C13 H13A 108.7 . . ?
C32 C13 H13B 108.7 . . ?
O13 C14 O18 126.0(3) . . ?
O13 C14 C8 118.5(3) . . ?
O18 C14 C8 115.5(3) . . ?
C26 C15 H15 119.9 . . ?
C26 C15 C36 120.1(3) . . ?
C36 C15 H15 119.9 . . ?
C8 C16 C1 119.7(3) . . ?
C24 C16 C1 119.5(3) . . ?
C24 C16 C8 120.5(3) . . ?
H17A C17 H17B 107.7 . . ?
C21 C17 H17A 108.9 . . ?
C21 C17 H17B 108.9 . . ?
C36 C17 H17A 108.9 . . ?
C36 C17 H17B 108.9 . . ?
C36 C17 C21 113.4(3) . . ?
N4 C18 H18 118.2 . . ?
N4 C18 C20 123.6(3) . . ?
C20 C18 H18 118.2 . . ?
H19A C19 H19B 108.2 . . ?
C30 C19 H19A 109.7 . . ?
C30 C19 H19B 109.7 . . ?
C30 C19 C32 109.8(3) . . ?
C32 C19 H19A 109.7 . . ?
C32 C19 H19B 109.7 . . ?
C18 C20 H20 120.3 . . ?
C18 C20 C28 119.3(3) . . ?
C28 C20 H20 120.3 . . ?
C17 C21 H21A 108.6 . . ?
C17 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C35 C21 C17 114.6(3) . . ?
C35 C21 H21A 108.6 . . ?
C35 C21 H21B 108.6 . . ?
N4 C22 C9 122.8(3) . . ?
N4 C22 H22 118.6 . . ?
C9 C22 H22 118.6 . . ?
N1 C23 C2 122.6(3) . . ?
N1 C23 H23 118.7 . . ?
C2 C23 H23 118.7 . . ?
C6 C24 H24 119.7 . . ?
C16 C24 C6 120.6(3) . . ?
C16 C24 H24 119.7 . . ?
C11 C25 H25 120.0 . . ?
C11 C25 C30 120.1(3) . . ?
C30 C25 H25 120.0 . . ?
N1 C26 C15 122.9(3) . . ?
N1 C26 H26 118.6 . . ?
C15 C26 H26 118.6 . . ?
N2 C27 C5 122.1(3) . . ?
N2 C27 H27 118.9 . . ?
C5 C27 H27 118.9 . . ?
C9 C28 C13 123.2(3) . . ?
C9 C28 C20 117.1(3) . . ?
C20 C28 C13 119.6(3) . . ?
N3 C29 C7 122.8(3) . . ?
N3 C29 H29 118.6 . . ?
C7 C29 H29 118.6 . . ?
C5 C30 C19 121.6(3) . . ?
C5 C30 C25 116.6(3) . . ?
C25 C30 C19 121.7(3) . . ?
C7 C31 C33 117.2(3) . . ?
C7 C31 C35 121.2(3) . . ?
C33 C31 C35 121.3(3) . . ?
C13 C32 C19 111.6(3) . . ?
C13 C32 H32A 109.3 . . ?
C13 C32 H32B 109.3 . . ?
C19 C32 H32A 109.3 . . ?
C19 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C3 C33 C31 119.6(3) . . ?
C3 C33 H33 120.2 . . ?
C31 C33 H33 120.2 . . ?
C8 C34 H34 119.8 . . ?
C12 C34 C8 120.4(3) . . ?
C12 C34 H34 119.8 . . ?
C21 C35 H35A 109.7 . . ?
C21 C35 H35B 109.7 . . ?
C31 C35 C21 109.9(3) . . ?
C31 C35 H35A 109.7 . . ?
C31 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C2 C36 C17 122.1(3) . . ?
C15 C36 C2 116.9(3) . . ?
C15 C36 C17 121.0(3) . . ?
H2A O2 H2B 104.5 . . ?
H7A O7 H7B 104.5 . . ?
H9A O9 H9B 104.5 . . ?
H15A O15 H15B 109.5 . . ?
H17C O17 H17D 104.5 . . ?
H19C O19 H19D 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O16 C1 O11 -14.2(5) . . . . ?
Ni1 O16 C1 C16 168.21(19) . . . . ?
Ni1 N1 C23 C2 -171.0(3) . . . . ?
Ni1 N1 C26 C15 171.3(3) . . . . ?
Ni1 N3 C3 C33 166.7(3) 2_746 . . . ?
Ni1 N3 C29 C7 -166.3(3) 2_746 . . . ?
Ni2 O20 C4 O10 20.4(5) . . . . ?
Ni2 O20 C4 C12 -159.43(19) . . . . ?
Ni2 N4 C18 C20 -157.9(3) . . . . ?
Ni2 N4 C22 C9 158.1(3) . . . . ?
Ni2 N2 C11 C25 178.5(3) 2_645 . . . ?
Ni2 N2 C27 C5 -178.0(3) 2_645 . . . ?
O10 C4 C12 C6 -144.6(3) . . . . ?
O10 C4 C12 C34 37.6(4) . . . . ?
O11 C1 C16 C8 147.8(3) . . . . ?
O11 C1 C16 C24 -38.1(4) . . . . ?
O16 C1 C16 C8 -34.5(4) . . . . ?
O16 C1 C16 C24 139.7(3) . . . . ?
O20 C4 C12 C6 35.2(4) . . . . ?
O20 C4 C12 C34 -142.6(3) . . . . ?
N4 C18 C20 C28 0.0(5) . . . . ?
N3 C3 C33 C31 -0.2(6) . . . . ?
N2 C11 C25 C30 -1.3(5) . . . . ?
C1 C16 C24 C6 -171.9(3) . . . . ?
C3 N3 C29 C7 3.3(5) . . . . ?
C4 C12 C34 C8 177.3(3) . . . . ?
C6 C12 C34 C8 -0.4(5) . . . . ?
C7 C31 C33 C3 2.1(5) . . . . ?
C7 C31 C35 C21 -91.9(4) . . . . ?
C8 C16 C24 C6 2.2(5) . . . . ?
C10 C6 C12 C4 8.3(4) . . . . ?
C10 C6 C12 C34 -173.9(3) . . . . ?
C10 C6 C24 C16 173.2(3) . . . . ?
C11 N2 C27 C5 0.4(5) . . . . ?
C11 C25 C30 C5 2.0(5) . . . . ?
C11 C25 C30 C19 -174.6(3) . . . . ?
C12 C6 C10 O3 -119.2(3) . . . . ?
C12 C6 C10 O12 63.9(4) . . . . ?
C12 C6 C24 C16 -1.4(5) . . . . ?
C14 C8 C16 C1 -9.1(4) . . . . ?
C14 C8 C16 C24 176.9(3) . . . . ?
C14 C8 C34 C12 -177.7(3) . . . . ?
C16 C8 C14 O13 117.7(4) . . . . ?
C16 C8 C14 O18 -62.7(4) . . . . ?
C16 C8 C34 C12 1.2(4) . . . . ?
C17 C21 C35 C31 180.0(3) . . . . ?
C18 N4 C22 C9 -4.6(5) . . . . ?
C18 C20 C28 C9 -4.1(5) . . . . ?
C18 C20 C28 C13 171.8(3) . . . . ?
C21 C17 C36 C2 92.5(4) . . . . ?
C21 C17 C36 C15 -88.3(4) . . . . ?
C22 N4 C18 C20 4.3(5) . . . . ?
C22 C9 C28 C13 -171.9(3) . . . . ?
C22 C9 C28 C20 3.9(5) . . . . ?
C23 N1 C26 C15 -1.6(5) . . . . ?
C23 C2 C36 C15 -1.6(5) . . . . ?
C23 C2 C36 C17 177.6(3) . . . . ?
C24 C6 C10 O3 66.3(4) . . . . ?
C24 C6 C10 O12 -110.5(3) . . . . ?
C24 C6 C12 C4 -177.3(3) . . . . ?
C24 C6 C12 C34 0.5(5) . . . . ?
C26 N1 C23 C2 1.8(5) . . . . ?
C26 C15 C36 C2 1.8(5) . . . . ?
C26 C15 C36 C17 -177.4(3) . . . . ?
C27 N2 C11 C25 0.0(5) . . . . ?
C27 C5 C30 C19 175.1(3) . . . . ?
C27 C5 C30 C25 -1.6(5) . . . . ?
C28 C9 C22 N4 0.5(5) . . . . ?
C28 C13 C32 C19 165.8(3) . . . . ?
C29 N3 C3 C33 -2.5(5) . . . . ?
C29 C7 C31 C33 -1.4(5) . . . . ?
C29 C7 C31 C35 173.0(3) . . . . ?
C30 C5 C27 N2 0.4(5) . . . . ?
C30 C19 C32 C13 -176.2(3) . . . . ?
C31 C7 C29 N3 -1.5(6) . . . . ?
C32 C13 C28 C9 5.5(5) . . . . ?
C32 C13 C28 C20 -170.1(3) . . . . ?
C32 C19 C30 C5 -81.3(4) . . . . ?
C32 C19 C30 C25 95.2(4) . . . . ?
C33 C31 C35 C21 82.2(4) . . . . ?
C34 C8 C14 O13 -63.3(4) . . . . ?
C34 C8 C14 O18 116.3(3) . . . . ?
C34 C8 C16 C1 172.0(3) . . . . ?
C34 C8 C16 C24 -2.1(5) . . . . ?
C35 C31 C33 C3 -172.2(3) . . . . ?
C36 C2 C23 N1 -0.2(5) . . . . ?
C36 C15 C26 N1 -0.2(5) . . . . ?
C36 C17 C21 C35 -74.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT417_a_a                 
;
PROBLEM: Short Inter D-H..H-D       H2A      ..H17C     .       1.25 Ang.  
RESPONSE: strong hydrogen bonding interaction between H2A ..H17C
;
_vrf_PLAT420_a_a                 
;
PROBLEM: D-H Bond Without Acceptor  O9       --H9B      .     Please Check 
RESPONSE: Checked, no suitable hydrogen bonding acceptors found
for O9-H9B.
;
# end Validation Reply Form
