# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_1021_4_0m
_database_code_depnum_ccdc_archive 'CCDC 2348596'
loop_
_audit_author_name
_audit_author_address
'Fanghua Zhao' 'Qufu Normal University'
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H40 N4 O5 Zn'
_chemical_formula_weight         602.03

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'
Zn Zn 0.2839 1.4301 '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                   8.6275(6)
_cell_length_b                   11.5489(9)
_cell_length_c                   16.2320(13)
_cell_angle_alpha                108.087(2)
_cell_angle_beta                 93.870(3)
_cell_angle_gamma                109.641(4)
_cell_volume                     1421.03(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    5581
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      26.22

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.911
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24787
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.554
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5587
_reflns_number_gt                4108
_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 SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0276P)²+0.8664P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5587
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
C1 C 0.8006(4) 0.2259(3) 0.74115(18) 0.0345(7) Uani 1 1 d . . . . .
C2 C 0.7654(4) 0.3511(3) 0.7609(2) 0.0367(7) Uani 1 1 d . . . . .
H2A H 0.691492 0.354102 0.804941 0.044 Uiso 1 1 calc R U . . .
H2B H 0.704908 0.349366 0.706208 0.044 Uiso 1 1 calc R U . . .
C3 C 0.9245(4) 0.4748(3) 0.7961(2) 0.0411(7) Uani 1 1 d . . . . .
H3A H 0.892870 0.552469 0.807631 0.049 Uiso 1 1 calc R U . . .
H3B H 0.993605 0.474786 0.749800 0.049 Uiso 1 1 calc R U . . .
C4 C 1.0309(4) 0.4892(3) 0.8804(2) 0.0422(8) Uani 1 1 d . . . . .
H4A H 1.073170 0.416873 0.866746 0.051 Uiso 1 1 calc R U . . .
H4B H 1.129386 0.572844 0.898636 0.051 Uiso 1 1 calc R U . . .
O5 O 0.3832(3) 0.0658(2) 0.79830(18) 0.0548(6) Uani 1 1 d G . . . .
H5C H 0.477816 0.111884 0.791115 0.082 Uiso 1 1 d G U . . .
H5D H 0.370255 -0.013100 0.769123 0.082 Uiso 1 1 d G U . . .
C5 C 0.9426(4) 0.4877(3) 0.95777(19) 0.0393(7) Uani 1 1 d . . . . .
H5A H 0.849496 0.401319 0.941728 0.047 Uiso 1 1 calc R U . . .
H5B H 0.893285 0.555852 0.969269 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4608(3) -0.4951(3) 0.54085(18) 0.0370(7) Uani 1 1 d . . . . .
H6A H 0.381897 -0.583764 0.534656 0.044 Uiso 1 1 calc R U . . .
H6B H 0.395409 -0.438400 0.544530 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5885(4) -0.4398(3) 0.62625(19) 0.0364(7) Uani 1 1 d . . . . .
H7A H 0.660540 -0.348129 0.634845 0.044 Uiso 1 1 calc R U . . .
H7B H 0.661268 -0.491286 0.619807 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5142(4) -0.4403(3) 0.70901(19) 0.0362(7) Uani 1 1 d . . . . .
H8A H 0.452417 -0.532569 0.703473 0.043 Uiso 1 1 calc R U . . .
H8B H 0.607124 -0.400575 0.760725 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3958(3) -0.3661(3) 0.72614(19) 0.0336(7) Uani 1 1 d . . . . .
H9A H 0.296650 -0.412215 0.677517 0.040 Uiso 1 1 calc R U . . .
H9B H 0.356119 -0.369855 0.781433 0.040 Uiso 1 1 calc R U . . .
C10 C 0.4709(3) -0.2237(3) 0.73387(18) 0.0326(6) Uani 1 1 d . . . . .
C11 C 1.1058(3) 0.1218(3) 0.89076(19) 0.0314(6) Uani 1 1 d . . . . .
H11 H 1.171502 0.114669 0.846159 0.038 Uiso 1 1 calc R U . . .
C12 C 0.8946(3) 0.1149(3) 0.95636(18) 0.0292(6) Uani 1 1 d . . . . .
C13 C 0.7382(3) 0.1022(3) 0.97891(19) 0.0328(6) Uani 1 1 d . . . . .
H13 H 0.640869 0.072637 0.935188 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7308(4) 0.1343(3) 1.0678(2) 0.0353(7) Uani 1 1 d . . . . .
H14 H 0.626133 0.127136 1.085372 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8737(3) 0.1771(3) 1.13236(19) 0.0338(7) Uani 1 1 d . . . . .
H15 H 0.863316 0.196745 1.192567 0.041 Uiso 1 1 calc R U . . .
C16 C 1.0292(3) 0.1915(3) 1.11087(18) 0.0313(6) Uani 1 1 d . . . . .
H16 H 1.126257 0.220269 1.154652 0.038 Uiso 1 1 calc R U . . .
C17 C 1.0368(3) 0.1620(3) 1.02203(18) 0.0286(6) Uani 1 1 d . . . . .
C18 C 1.3476(3) 0.2148(3) 1.0179(2) 0.0341(7) Uani 1 1 d . . . . .
H18A H 1.407746 0.177233 0.973647 0.041 Uiso 1 1 calc R U . . .
H18B H 1.357255 0.183398 1.067492 0.041 Uiso 1 1 calc R U . . .
C19 C 1.4318(3) 0.3644(3) 1.05205(19) 0.0330(6) Uani 1 1 d . . . . .
H19A H 1.363604 0.401600 1.090892 0.040 Uiso 1 1 calc R U . . .
H19B H 1.542966 0.390491 1.088585 0.040 Uiso 1 1 calc R U . . .
C20 C 1.4557(3) 0.4252(3) 0.98064(18) 0.0325(6) Uani 1 1 d . . . . .
H20A H 1.344841 0.402182 0.944963 0.039 Uiso 1 1 calc R U . . .
H20B H 1.522572 0.387729 0.940928 0.039 Uiso 1 1 calc R U . . .
C21 C 1.0219(4) -0.4268(3) 0.52466(19) 0.0343(7) Uani 1 1 d . . . . .
H21A H 0.922085 -0.414265 0.546406 0.041 Uiso 1 1 calc R U . . .
H21B H 1.111681 -0.396015 0.576698 0.041 Uiso 1 1 calc R U . . .
C22 C 1.0798(4) -0.3431(3) 0.46823(19) 0.0359(7) Uani 1 1 d . . . . .
H22A H 0.985997 -0.368913 0.419204 0.043 Uiso 1 1 calc R U . . .
H22B H 1.172464 -0.362497 0.441882 0.043 Uiso 1 1 calc R U . . .
C23 C 1.1391(3) -0.1958(3) 0.5177(2) 0.0357(7) Uani 1 1 d . . . . .
H23A H 1.232568 -0.169379 0.566997 0.043 Uiso 1 1 calc R U . . .
H23B H 1.182731 -0.149065 0.477220 0.043 Uiso 1 1 calc R U . . .
C24 C 0.9943(3) -0.1123(3) 0.63852(19) 0.0317(6) Uani 1 1 d . . . . .
H24 H 1.076068 -0.101251 0.685534 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7730(3) -0.1153(3) 0.56549(18) 0.0298(6) Uani 1 1 d . . . . .
C26 C 0.6203(3) -0.1080(3) 0.5382(2) 0.0348(7) Uani 1 1 d . . . . .
H26 H 0.553128 -0.083384 0.579070 0.042 Uiso 1 1 calc R U . . .
C27 C 0.5721(4) -0.1385(3) 0.4486(2) 0.0379(7) Uani 1 1 d . . . . .
H27 H 0.469152 -0.134750 0.427293 0.045 Uiso 1 1 calc R U . . .
C28 C 0.6712(4) -0.1745(3) 0.3887(2) 0.0372(7) Uani 1 1 d . . . . .
H28 H 0.634863 -0.192179 0.327947 0.045 Uiso 1 1 calc R U . . .
C29 C 0.8195(4) -0.1854(3) 0.41430(19) 0.0346(7) Uani 1 1 d . . . . .
H29 H 0.885440 -0.211307 0.373074 0.042 Uiso 1 1 calc R U . . .
C30 C 0.8668(3) -0.1561(3) 0.50415(19) 0.0303(6) Uani 1 1 d . . . . .
N1 N 0.9412(3) 0.0886(2) 0.87396(15) 0.0307(5) Uani 1 1 d . . . . .
N2 N 1.1700(3) 0.1665(2) 0.97744(15) 0.0290(5) Uani 1 1 d . . . . .
N5 N 0.8562(3) -0.0872(2) 0.65020(15) 0.0304(5) Uani 1 1 d . . . . .
N6 N 1.0056(3) -0.1550(2) 0.55313(15) 0.0315(5) Uani 1 1 d . . . . .
O1 O 0.6878(2) 0.12882(19) 0.75225(14) 0.0391(5) Uani 1 1 d . . . . .
O2 O 0.9310(3) 0.2204(2) 0.71807(17) 0.0586(7) Uani 1 1 d . . . . .
O3 O 0.6209(2) -0.15813(19) 0.77699(13) 0.0358(5) Uani 1 1 d . . . . .
O4 O 0.3835(3) -0.1776(2) 0.70012(15) 0.0485(6) Uani 1 1 d . . . . .
Zn1 Zn 0.77811(4) -0.00316(3) 0.75841(2) 0.03134(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.224(3) . ?
C1 O1 1.285(3) . ?
C1 C2 1.519(4) . ?
C2 C3 1.523(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.527(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.513(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O5 H5C 0.8500 . ?
O5 H5D 0.8501 . ?
C5 C5 1.525(6) 2_767 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C6 1.519(6) 2_646 ?
C6 C7 1.521(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.528(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.528(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.512(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O4 1.245(3) . ?
C10 O3 1.276(3) . ?
C11 N1 1.325(3) . ?
C11 N2 1.343(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(4) . ?
C12 N1 1.395(3) . ?
C12 C17 1.397(4) . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 N2 1.394(3) . ?
C18 N2 1.467(3) . ?
C18 C19 1.526(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.523(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C20 1.529(5) 2_867 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.520(4) . ?
C21 C21 1.527(5) 2_746 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.521(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N6 1.472(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N5 1.330(3) . ?
C24 N6 1.342(3) . ?
C24 H24 0.9500 . ?
C25 C30 1.393(4) . ?
C25 N5 1.394(3) . ?
C25 C26 1.400(4) . ?
C26 C27 1.384(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(4) . ?
C29 H29 0.9500 . ?
C30 N6 1.387(3) . ?
N1 Zn1 2.007(2) . ?
N5 Zn1 2.006(2) . ?
O1 Zn1 1.9551(19) . ?
O3 Zn1 1.973(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
O2 C1 O1 122.8(3) . . ?
O2 C1 C2 121.2(3) . . ?
O1 C1 C2 115.9(3) . . ?
C1 C2 C3 112.8(2) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C4 114.4(3) . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C3 115.6(3) . . ?
C5 C4 H4A 108.4 . . ?
C3 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.4 . . ?
H5C O5 H5D 104.5 . . ?
C4 C5 C5 113.6(3) . 2_767 ?
C4 C5 H5A 108.8 . . ?
C5 C5 H5A 108.8 2_767 . ?
C4 C5 H5B 108.8 . . ?
C5 C5 H5B 108.8 2_767 . ?
H5A C5 H5B 107.7 . . ?
C6 C6 C7 113.5(3) 2_646 . ?
C6 C6 H6A 108.9 2_646 . ?
C7 C6 H6A 108.9 . . ?
C6 C6 H6B 108.9 2_646 . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 C8 115.2(2) . . ?
C6 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C9 C8 C7 114.1(2) . . ?
C9 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C8 115.1(2) . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
O4 C10 O3 124.5(3) . . ?
O4 C10 C9 118.9(3) . . ?
O3 C10 C9 116.6(2) . . ?
N1 C11 N2 113.0(2) . . ?
N1 C11 H11 123.5 . . ?
N2 C11 H11 123.5 . . ?
C13 C12 N1 130.6(3) . . ?
C13 C12 C17 120.4(3) . . ?
N1 C12 C17 109.1(2) . . ?
C14 C13 C12 117.2(3) . . ?
C14 C13 H13 121.4 . . ?
C12 C13 H13 121.4 . . ?
C13 C14 C15 121.6(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 116.5(3) . . ?
C15 C16 H16 121.7 . . ?
C17 C16 H16 121.7 . . ?
C16 C17 N2 132.0(3) . . ?
C16 C17 C12 122.6(2) . . ?
N2 C17 C12 105.4(2) . . ?
N2 C18 C19 113.1(2) . . ?
N2 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
N2 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 114.9(2) . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C20 112.1(3) . 2_867 ?
C19 C20 H20A 109.2 . . ?
C20 C20 H20A 109.2 2_867 . ?
C19 C20 H20B 109.2 . . ?
C20 C20 H20B 109.2 2_867 . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C21 113.4(3) . 2_746 ?
C22 C21 H21A 108.9 . . ?
C21 C21 H21A 108.9 2_746 . ?
C22 C21 H21B 108.9 . . ?
C21 C21 H21B 108.9 2_746 . ?
H21A C21 H21B 107.7 . . ?
C21 C22 C23 114.6(2) . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
N6 C23 C22 112.9(2) . . ?
N6 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
N6 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N5 C24 N6 112.7(2) . . ?
N5 C24 H24 123.7 . . ?
N6 C24 H24 123.7 . . ?
C30 C25 N5 109.3(2) . . ?
C30 C25 C26 120.8(3) . . ?
N5 C25 C26 129.9(3) . . ?
C27 C26 C25 116.6(3) . . ?
C27 C26 H26 121.7 . . ?
C25 C26 H26 121.7 . . ?
C26 C27 C28 121.5(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C29 C28 C27 122.5(3) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C28 C29 C30 115.8(3) . . ?
C28 C29 H29 122.1 . . ?
C30 C29 H29 122.1 . . ?
N6 C30 C29 131.9(3) . . ?
N6 C30 C25 105.5(2) . . ?
C29 C30 C25 122.6(3) . . ?
C11 N1 C12 105.3(2) . . ?
C11 N1 Zn1 130.03(19) . . ?
C12 N1 Zn1 124.15(17) . . ?
C11 N2 C17 107.1(2) . . ?
C11 N2 C18 126.5(2) . . ?
C17 N2 C18 126.3(2) . . ?
C24 N5 C25 105.0(2) . . ?
C24 N5 Zn1 132.63(19) . . ?
C25 N5 Zn1 121.79(17) . . ?
C24 N6 C30 107.5(2) . . ?
C24 N6 C23 126.3(2) . . ?
C30 N6 C23 126.2(2) . . ?
C1 O1 Zn1 110.51(18) . . ?
C10 O3 Zn1 124.34(19) . . ?
O1 Zn1 O3 115.61(8) . . ?
O1 Zn1 N5 115.92(9) . . ?
O3 Zn1 N5 101.72(9) . . ?
O1 Zn1 N1 102.64(9) . . ?
O3 Zn1 N1 102.00(9) . . ?
N5 Zn1 N1 118.68(9) . . ?

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
O2 C1 C2 C3 -30.2(4) . . . . ?
O1 C1 C2 C3 148.2(3) . . . . ?
C1 C2 C3 C4 -58.3(3) . . . . ?
C2 C3 C4 C5 -56.9(4) . . . . ?
C3 C4 C5 C5 -175.8(3) . . . 2_767 ?
C6 C6 C7 C8 -174.5(3) 2_646 . . . ?
C6 C7 C8 C9 -57.1(3) . . . . ?
C7 C8 C9 C10 -56.9(3) . . . . ?
C8 C9 C10 O4 140.4(3) . . . . ?
C8 C9 C10 O3 -41.1(3) . . . . ?
N1 C12 C13 C14 178.8(3) . . . . ?
C17 C12 C13 C14 -1.8(4) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C16 1.1(4) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C15 C16 C17 N2 179.3(3) . . . . ?
C15 C16 C17 C12 -2.4(4) . . . . ?
C13 C12 C17 C16 3.3(4) . . . . ?
N1 C12 C17 C16 -177.2(2) . . . . ?
C13 C12 C17 N2 -178.1(2) . . . . ?
N1 C12 C17 N2 1.5(3) . . . . ?
N2 C18 C19 C20 -69.5(3) . . . . ?
C18 C19 C20 C20 -178.7(3) . . . 2_867 ?
C21 C21 C22 C23 -174.8(3) 2_746 . . . ?
C21 C22 C23 N6 -63.2(3) . . . . ?
C30 C25 C26 C27 -2.3(4) . . . . ?
N5 C25 C26 C27 177.9(3) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C26 C27 C28 C29 1.8(5) . . . . ?
C27 C28 C29 C30 -1.0(4) . . . . ?
C28 C29 C30 N6 -179.3(3) . . . . ?
C28 C29 C30 C25 -1.3(4) . . . . ?
N5 C25 C30 N6 1.4(3) . . . . ?
C26 C25 C30 N6 -178.5(2) . . . . ?
N5 C25 C30 C29 -177.0(2) . . . . ?
C26 C25 C30 C29 3.1(4) . . . . ?
N2 C11 N1 C12 0.6(3) . . . . ?
N2 C11 N1 Zn1 -171.59(18) . . . . ?
C13 C12 N1 C11 178.2(3) . . . . ?
C17 C12 N1 C11 -1.3(3) . . . . ?
C13 C12 N1 Zn1 -9.0(4) . . . . ?
C17 C12 N1 Zn1 171.47(18) . . . . ?
N1 C11 N2 C17 0.3(3) . . . . ?
N1 C11 N2 C18 -178.0(2) . . . . ?
C16 C17 N2 C11 177.4(3) . . . . ?
C12 C17 N2 C11 -1.1(3) . . . . ?
C16 C17 N2 C18 -4.3(5) . . . . ?
C12 C17 N2 C18 177.2(2) . . . . ?
C19 C18 N2 C11 98.2(3) . . . . ?
C19 C18 N2 C17 -79.8(3) . . . . ?
N6 C24 N5 C25 -0.4(3) . . . . ?
N6 C24 N5 Zn1 -171.81(19) . . . . ?
C30 C25 N5 C24 -0.7(3) . . . . ?
C26 C25 N5 C24 179.2(3) . . . . ?
C30 C25 N5 Zn1 171.92(18) . . . . ?
C26 C25 N5 Zn1 -8.2(4) . . . . ?
N5 C24 N6 C30 1.3(3) . . . . ?
N5 C24 N6 C23 -177.7(2) . . . . ?
C29 C30 N6 C24 176.7(3) . . . . ?
C25 C30 N6 C24 -1.6(3) . . . . ?
C29 C30 N6 C23 -4.4(5) . . . . ?
C25 C30 N6 C23 177.3(3) . . . . ?
C22 C23 N6 C24 109.4(3) . . . . ?
C22 C23 N6 C30 -69.3(4) . . . . ?
O2 C1 O1 Zn1 15.0(4) . . . . ?
C2 C1 O1 Zn1 -163.34(19) . . . . ?
O4 C10 O3 Zn1 -27.6(4) . . . . ?
C9 C10 O3 Zn1 153.94(19) . . . . ?

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
C11 H11 O5 0.95 2.21 3.054(3) 147.8 1_655 yes
C18 H18B O3 0.99 2.63 3.597(4) 165.3 2_757 yes
C23 H23A O4 0.99 2.49 3.425(4) 157.3 1_655 yes
C29 H29 O2 0.95 2.24 3.176(4) 166.2 2_756 yes

_refine_diff_density_max         0.371
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.060



####################################################################### 
# 
# 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_mo_0516_4_0m
_database_code_depnum_ccdc_archive 'CCDC 2348597'
loop_
_audit_author_name
_audit_author_address
'Fanghua Zhao' 'Qufu Normal University'
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H150 N16 Ni3 O19'
_chemical_formula_weight         2176.58

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'

_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                   9.6380(6)
_cell_length_b                   16.3649(10)
_cell_length_c                   17.7092(11)
_cell_angle_alpha                77.012(3)
_cell_angle_beta                 87.238(3)
_cell_angle_gamma                79.995(3)
_cell_volume                     2680.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.42

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             1158
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.597
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46525
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10514
_reflns_number_gt                7344
_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 SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0583P)²+2.5467P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10514
_refine_ls_number_parameters     676
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1393
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.030
_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
C1 C 0.9403(3) 0.52128(18) 0.17823(18) 0.0345(6) Uani 1 1 d . . . . .
C2 C 0.9809(3) 0.42576(18) 0.18864(19) 0.0434(8) Uani 1 1 d . . . . .
H2A H 1.065348 0.413721 0.156269 0.052 Uiso 1 1 calc R U . . .
H2B H 0.903414 0.403860 0.169054 0.052 Uiso 1 1 calc R U . . .
C3 C 1.0118(4) 0.3774(2) 0.2713(2) 0.0532(9) Uani 1 1 d . . . . .
H3A H 1.084281 0.401891 0.292523 0.064 Uiso 1 1 calc R U . . .
H3B H 1.051160 0.317424 0.271092 0.064 Uiso 1 1 calc R U . . .
C4 C 0.8818(4) 0.3799(2) 0.3244(2) 0.0534(9) Uani 1 1 d . . . . .
H4A H 0.912575 0.357667 0.378735 0.064 Uiso 1 1 calc R U . . .
H4B H 0.835690 0.439777 0.319348 0.064 Uiso 1 1 calc R U . . .
C5 C 0.7742(4) 0.3287(2) 0.3071(2) 0.0509(9) Uani 1 1 d . . . . .
H5A H 0.748755 0.347665 0.251641 0.061 Uiso 1 1 calc R U . . .
H5B H 0.817533 0.267900 0.316412 0.061 Uiso 1 1 calc R U . . .
C6 C 0.6410(4) 0.3377(2) 0.3561(2) 0.0509(9) Uani 1 1 d . . . . .
H6A H 0.592703 0.397596 0.342893 0.061 Uiso 1 1 calc R U . . .
H6B H 0.667316 0.324315 0.411407 0.061 Uiso 1 1 calc R U . . .
C7 C 0.5392(4) 0.2801(2) 0.3447(2) 0.0458(8) Uani 1 1 d . . . . .
H7A H 0.518441 0.290486 0.288823 0.055 Uiso 1 1 calc R U . . .
H7B H 0.584966 0.220076 0.361699 0.055 Uiso 1 1 calc R U . . .
C8 C 1.4014(4) 1.2942(2) -0.6106(2) 0.0455(8) Uani 1 1 d . . . . .
H8A H 1.422542 1.293658 -0.556323 0.055 Uiso 1 1 calc R U . . .
H8B H 1.347643 1.350886 -0.633736 0.055 Uiso 1 1 calc R U . . .
C9 C 1.3112(3) 1.22671(19) -0.61114(19) 0.0417(7) Uani 1 1 d . . . . .
H9A H 1.218854 1.242392 -0.586572 0.050 Uiso 1 1 calc R U . . .
H9B H 1.293867 1.225408 -0.665481 0.050 Uiso 1 1 calc R U . . .
C10 C 1.3787(3) 1.13941(19) -0.56908(17) 0.0359(7) Uani 1 1 d . . . . .
C11 C 0.8331(3) 0.77325(19) 0.29025(18) 0.0398(7) Uani 1 1 d . . . . .
C12 C 0.9133(4) 0.7008(2) 0.3480(2) 0.0525(9) Uani 1 1 d . . . . .
H12A H 1.005999 0.714702 0.357431 0.063 Uiso 1 1 calc R U . . .
H12B H 0.930092 0.648971 0.326597 0.063 Uiso 1 1 calc R U . . .
C13 C 0.8320(4) 0.6834(2) 0.42473(19) 0.0522(9) Uani 1 1 d . . . . .
H13A H 0.804005 0.737176 0.442433 0.063 Uiso 1 1 calc R U . . .
H13B H 0.745056 0.662156 0.416445 0.063 Uiso 1 1 calc R U . . .
C14 C 0.9190(4) 0.6186(2) 0.4869(2) 0.0557(9) Uani 1 1 d . . . . .
H14A H 0.864244 0.612026 0.536066 0.067 Uiso 1 1 calc R U . . .
H14B H 1.005251 0.640431 0.495375 0.067 Uiso 1 1 calc R U . . .
C15 C 0.9612(4) 0.5320(2) 0.4671(2) 0.0565(9) Uani 1 1 d . . . . .
H15A H 0.875661 0.511390 0.455398 0.068 Uiso 1 1 calc R U . . .
H15B H 1.022073 0.537383 0.420248 0.068 Uiso 1 1 calc R U . . .
C16 C 1.0929(3) 0.68010(18) 0.05561(18) 0.0374(7) Uani 1 1 d . . . . .
H16 H 1.045944 0.649935 0.027663 0.045 Uiso 1 1 calc R U . . .
C17 C 1.1383(3) 0.74986(17) 0.13859(17) 0.0342(6) Uani 1 1 d . . . . .
C18 C 1.1376(3) 0.7946(2) 0.19668(18) 0.0418(7) Uani 1 1 d . . . . .
H18 H 1.057103 0.802891 0.228970 0.050 Uiso 1 1 calc R U . . .
C19 C 1.2578(4) 0.8269(2) 0.2061(2) 0.0498(8) Uani 1 1 d . . . . .
H19 H 1.259703 0.857571 0.245515 0.060 Uiso 1 1 calc R U . . .
C20 C 1.3765(4) 0.8151(2) 0.1585(2) 0.0493(8) Uani 1 1 d . . . . .
H20 H 1.458197 0.836568 0.167553 0.059 Uiso 1 1 calc R U . . .
C21 C 1.3783(3) 0.7736(2) 0.09954(19) 0.0427(7) Uani 1 1 d . . . . .
H21 H 1.458531 0.766670 0.066789 0.051 Uiso 1 1 calc R U . . .
C22 C 1.2565(3) 0.74182(18) 0.08972(17) 0.0364(7) Uani 1 1 d . . . . .
C23 C 1.3102(3) 0.6776(2) -0.02848(19) 0.0454(8) Uani 1 1 d . . . . .
H23A H 1.274194 0.632464 -0.046893 0.054 Uiso 1 1 calc R U . . .
H23B H 1.408092 0.654898 -0.010802 0.054 Uiso 1 1 calc R U . . .
C24 C 1.3113(3) 0.7542(2) -0.09586(19) 0.0472(8) Uani 1 1 d . . . . .
H24A H 1.349860 0.798473 -0.077557 0.057 Uiso 1 1 calc R U . . .
H24B H 1.375442 0.736637 -0.136848 0.057 Uiso 1 1 calc R U . . .
C25 C 1.1677(3) 0.7927(2) -0.13098(19) 0.0445(8) Uani 1 1 d . . . . .
H25A H 1.103986 0.812660 -0.090921 0.053 Uiso 1 1 calc R U . . .
H25B H 1.127226 0.748357 -0.148215 0.053 Uiso 1 1 calc R U . . .
C26 C 1.1760(3) 0.8669(2) -0.19972(18) 0.0448(8) Uani 1 1 d . . . . .
H26A H 1.215026 0.911542 -0.182094 0.054 Uiso 1 1 calc R U . . .
H26B H 1.241614 0.847052 -0.239112 0.054 Uiso 1 1 calc R U . . .
C27 C 1.0338(3) 0.9054(2) -0.23688(19) 0.0473(8) Uani 1 1 d . . . . .
H27A H 0.965721 0.919650 -0.196207 0.057 Uiso 1 1 calc R U . . .
H27B H 0.999462 0.862316 -0.259105 0.057 Uiso 1 1 calc R U . . .
C28 C 1.0371(4) 0.9851(2) -0.30042(19) 0.0467(8) Uani 1 1 d . . . . .
H28A H 0.940221 1.008234 -0.319585 0.056 Uiso 1 1 calc R U . . .
H28B H 1.070103 1.028634 -0.278205 0.056 Uiso 1 1 calc R U . . .
C29 C 1.2555(3) 0.99414(19) -0.38453(18) 0.0376(7) Uani 1 1 d . . . . .
H29 H 1.297346 1.025835 -0.355775 0.045 Uiso 1 1 calc R U . . .
C30 C 1.1033(3) 0.92561(19) -0.42054(18) 0.0382(7) Uani 1 1 d . . . . .
C31 C 0.9879(3) 0.8895(2) -0.43276(19) 0.0451(8) Uani 1 1 d . . . . .
H31 H 0.907982 0.890119 -0.399192 0.054 Uiso 1 1 calc R U . . .
C32 C 0.9956(4) 0.8528(2) -0.4959(2) 0.0529(9) Uani 1 1 d . . . . .
H32 H 0.918271 0.828364 -0.506585 0.064 Uiso 1 1 calc R U . . .
C33 C 1.1140(4) 0.8505(2) -0.5447(2) 0.0510(8) Uani 1 1 d . . . . .
H33 H 1.116142 0.823268 -0.586842 0.061 Uiso 1 1 calc R U . . .
C34 C 1.2279(3) 0.8870(2) -0.53304(18) 0.0418(7) Uani 1 1 d . . . . .
H34 H 1.307939 0.885591 -0.566508 0.050 Uiso 1 1 calc R U . . .
C35 C 1.2207(3) 0.92569(18) -0.47047(17) 0.0350(6) Uani 1 1 d . . . . .
C36 C 0.5866(3) 0.65516(19) 0.27134(17) 0.0358(6) Uani 1 1 d . . . . .
H36 H 0.623390 0.690178 0.298767 0.043 Uiso 1 1 calc R U . . .
C37 C 0.5628(3) 0.58109(18) 0.18863(17) 0.0342(6) Uani 1 1 d . . . . .
C38 C 0.5744(3) 0.53886(19) 0.12762(18) 0.0401(7) Uani 1 1 d . . . . .
H38 H 0.654888 0.537961 0.094495 0.048 Uiso 1 1 calc R U . . .
C39 C 0.4646(4) 0.4985(2) 0.1173(2) 0.0492(8) Uani 1 1 d . . . . .
H39 H 0.470056 0.469112 0.076373 0.059 Uiso 1 1 calc R U . . .
C40 C 0.3448(4) 0.5000(2) 0.1659(2) 0.0510(9) Uani 1 1 d . . . . .
H40 H 0.270282 0.472738 0.156077 0.061 Uiso 1 1 calc R U . . .
C41 C 0.3324(3) 0.5394(2) 0.2269(2) 0.0439(8) Uani 1 1 d . . . . .
H41 H 0.251722 0.539659 0.259913 0.053 Uiso 1 1 calc R U . . .
C42 C 0.4439(3) 0.57903(18) 0.23815(17) 0.0355(6) Uani 1 1 d . . . . .
C43 C 0.3685(3) 0.6443(2) 0.35448(18) 0.0415(7) Uani 1 1 d . . . . .
H43A H 0.271924 0.664566 0.333958 0.050 Uiso 1 1 calc R U . . .
H43B H 0.397509 0.690677 0.374266 0.050 Uiso 1 1 calc R U . . .
C44 C 0.3664(3) 0.5676(2) 0.42139(18) 0.0435(7) Uani 1 1 d . . . . .
H44A H 0.343371 0.520127 0.400810 0.052 Uiso 1 1 calc R U . . .
H44B H 0.290267 0.582157 0.458073 0.052 Uiso 1 1 calc R U . . .
C45 C 0.5044(3) 0.53723(19) 0.46566(17) 0.0399(7) Uani 1 1 d . . . . .
H45A H 0.529953 0.585058 0.484684 0.048 Uiso 1 1 calc R U . . .
H45B H 0.580091 0.519743 0.429863 0.048 Uiso 1 1 calc R U . . .
C46 C 0.9321(5) 0.9816(3) 0.0230(6) 0.195(5) Uani 1 1 d D . . . .
H46A H 0.946842 0.918722 0.033521 0.234 Uiso 1 1 calc R U . . .
H46B H 0.913862 1.000202 0.072516 0.234 Uiso 1 1 calc R U . . .
C47 C 0.8237(5) 1.0168(3) -0.0280(4) 0.123(3) Uani 1 1 d D . . . .
H47A H 0.853084 1.002753 -0.078570 0.148 Uiso 1 1 calc R U . . .
H47B H 0.812356 1.079374 -0.035553 0.148 Uiso 1 1 calc R U . . .
C48 C 0.6808(4) 0.99169(19) -0.0078(2) 0.0537(9) Uani 1 1 d . . . . .
H48A H 0.643801 1.011217 0.039436 0.064 Uiso 1 1 calc R U . . .
H48B H 0.614797 1.019979 -0.050576 0.064 Uiso 1 1 calc R U . . .
C49 C 0.7207(3) 0.84425(19) 0.07415(19) 0.0403(7) Uani 1 1 d . . . . .
H49 H 0.727283 0.861991 0.121193 0.048 Uiso 1 1 calc R U . . .
C50 C 0.7235(3) 0.76583(19) -0.00864(18) 0.0390(7) Uani 1 1 d . . . . .
C51 C 0.7294(3) 0.7011(2) -0.04814(19) 0.0453(8) Uani 1 1 d . . . . .
H51 H 0.750800 0.643032 -0.022018 0.054 Uiso 1 1 calc R U . . .
C52 C 0.7029(4) 0.7239(2) -0.1270(2) 0.0549(9) Uani 1 1 d . . . . .
H52 H 0.705880 0.680696 -0.155268 0.066 Uiso 1 1 calc R U . . .
C53 C 0.6721(4) 0.8089(3) -0.1655(2) 0.0632(10) Uani 1 1 d . . . . .
H53 H 0.654391 0.822189 -0.219560 0.076 Uiso 1 1 calc R U . . .
C54 C 0.6664(4) 0.8742(2) -0.1279(2) 0.0555(9) Uani 1 1 d . . . . .
H54 H 0.646674 0.932138 -0.154633 0.067 Uiso 1 1 calc R U . . .
C55 C 0.6909(3) 0.8510(2) -0.04899(19) 0.0419(7) Uani 1 1 d . . . . .
N1 N 1.0367(3) 0.70854(15) 0.11587(14) 0.0347(5) Uani 1 1 d . . . . .
N2 N 1.2237(3) 0.69781(15) 0.03719(15) 0.0382(6) Uani 1 1 d . . . . .
N3 N 1.3147(2) 0.97021(15) -0.44623(14) 0.0341(5) Uani 1 1 d . . . . .
N4 N 1.1291(3) 0.96924(16) -0.36594(15) 0.0389(6) Uani 1 1 d . . . . .
N5 N 0.7421(3) 0.76395(15) 0.06948(15) 0.0372(6) Uani 1 1 d . . . . .
N6 N 0.6885(3) 0.89903(16) 0.00566(17) 0.0453(7) Uani 1 1 d . . . . .
N7 N 0.6505(2) 0.63074(14) 0.21090(14) 0.0331(5) Uani 1 1 d . . . . .
N8 N 0.4639(2) 0.62609(15) 0.29106(14) 0.0345(5) Uani 1 1 d . . . . .
Ni1 Ni 0.84120(4) 0.67259(2) 0.16134(2) 0.03200(11) Uani 1 1 d . . . . .
Ni2 Ni 1.500000 1.000000 -0.500000 0.03198(14) Uani 1 2 d S . P . .
O1 O 0.8884(2) 0.56374(12) 0.11355(11) 0.0354(5) Uani 1 1 d . . . . .
O2 O 0.9547(2) 0.55767(13) 0.23179(12) 0.0384(5) Uani 1 1 d . . . . .
O3 O 1.3842(2) 1.07575(13) -0.59902(12) 0.0373(5) Uani 1 1 d . . . . .
O4 O 1.4314(2) 1.12972(12) -0.50301(12) 0.0380(5) Uani 1 1 d . . . . .
O5 O 0.8098(2) 0.76251(13) 0.22462(13) 0.0440(5) Uani 1 1 d . . . . .
O6 O 0.7926(3) 0.84316(14) 0.30902(14) 0.0527(6) Uani 1 1 d . . . . .
O7 O 0.6375(3) 0.96675(16) 0.19128(16) 0.0704(8) Uani 1 1 d . . . . .
H7C H 0.688298 0.927005 0.224362 0.106 Uiso 1 1 d R U . . .
H7D H 0.556638 0.985285 0.209142 0.106 Uiso 1 1 d R U . . .
O8 O 0.3851(3) 0.98146(15) 0.28561(14) 0.0605(7) Uani 1 1 d . . . . .
H8C H 0.423646 0.931335 0.308061 0.091 Uiso 1 1 d R U . . .
H8D H 0.373916 1.018225 0.313831 0.091 Uiso 1 1 d R U . . .
O9 O 0.4760(3) 0.17712(14) 0.63236(13) 0.0506(6) Uani 1 1 d . . . . .
H9C H 0.472117 0.173293 0.584958 0.076 Uiso 1 1 d R U . . .
H9D H 0.398877 0.170003 0.658118 0.076 Uiso 1 1 d R U . . .
O10 O 0.8891(6) 0.4890(4) -0.0061(3) 0.0614(13) Uani 0.5 1 d G . P . .
H10A H 0.971455 0.472081 -0.024889 0.092 Uiso 0.5 1 d G U P . .
H10B H 0.907199 0.512356 0.031079 0.092 Uiso 0.5 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
C1 O2 1.253(3) . ?
C1 O1 1.273(4) . ?
C1 C2 1.515(4) . ?
C1 Ni1 2.451(3) . ?
C2 C3 1.515(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.530(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.523(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.518(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.523(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.522(4) 1_446 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.522(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.505(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O3 1.263(3) . ?
C10 O4 1.264(4) . ?
C10 Ni2 2.455(3) . ?
C11 O5 1.250(4) . ?
C11 O6 1.255(4) . ?
C11 C12 1.504(5) . ?
C12 C13 1.530(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.515(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.520(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C15 1.508(7) 2_766 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N1 1.315(4) . ?
C16 N2 1.351(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(4) . ?
C17 N1 1.403(4) . ?
C17 C22 1.403(4) . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.366(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(4) . ?
C21 H21 0.9500 . ?
C22 N2 1.376(4) . ?
C23 N2 1.463(4) . ?
C23 C24 1.525(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.517(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.525(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.520(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.523(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N4 1.469(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N3 1.314(4) . ?
C29 N4 1.353(4) . ?
C29 H29 0.9500 . ?
C30 N4 1.379(4) . ?
C30 C31 1.394(4) . ?
C30 C35 1.402(4) . ?
C31 C32 1.376(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.399(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(4) . ?
C34 H34 0.9500 . ?
C35 N3 1.394(4) . ?
C36 N7 1.315(4) . ?
C36 N8 1.352(4) . ?
C36 H36 0.9500 . ?
C37 N7 1.394(4) . ?
C37 C38 1.398(4) . ?
C37 C42 1.410(4) . ?
C38 C39 1.380(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.407(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.368(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(4) . ?
C41 H41 0.9500 . ?
C42 N8 1.379(4) . ?
C43 N8 1.467(4) . ?
C43 C44 1.522(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.526(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C45 1.527(6) 2_666 ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.374(7) . ?
C46 C46 1.639(12) 2_775 ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.508(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 N6 1.470(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 N5 1.315(4) . ?
C49 N6 1.350(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(4) . ?
C50 N5 1.396(4) . ?
C50 C55 1.405(4) . ?
C51 C52 1.386(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.385(5) . ?
C54 H54 0.9500 . ?
C55 N6 1.374(4) . ?
N1 Ni1 2.138(2) . ?
N3 Ni2 2.065(2) . ?
N5 Ni1 2.087(3) . ?
N7 Ni1 2.152(2) . ?
Ni1 O5 2.017(2) . ?
Ni1 O1 2.1107(19) . ?
Ni1 O2 2.157(2) . ?
Ni2 O4 2.100(2) 2_874 ?
Ni2 O4 2.100(2) . ?
Ni2 O3 2.142(2) . ?
Ni2 O3 2.142(2) 2_874 ?
O7 H7C 0.8669 . ?
O7 H7D 0.8585 . ?
O8 H8C 0.8548 . ?
O8 H8D 0.8549 . ?
O9 H9C 0.8587 . ?
O9 H9D 0.8646 . ?
O10 H10A 0.8700 . ?
O10 H10B 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
O2 C1 O1 120.6(3) . . ?
O2 C1 C2 121.4(3) . . ?
O1 C1 C2 118.0(3) . . ?
O2 C1 Ni1 61.58(15) . . ?
O1 C1 Ni1 59.46(14) . . ?
C2 C1 Ni1 172.2(2) . . ?
C1 C2 C3 115.0(3) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 C4 113.3(3) . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C3 114.0(3) . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 C4 113.0(3) . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 C7 113.2(3) . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C6 112.9(3) 1_446 . ?
C8 C7 H7A 109.0 1_446 . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 1_446 . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C7 112.4(3) . 1_664 ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 1_664 . ?
C9 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 1_664 . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 112.6(3) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
O3 C10 O4 119.5(3) . . ?
O3 C10 C9 121.0(3) . . ?
O4 C10 C9 119.5(3) . . ?
O3 C10 Ni2 60.73(15) . . ?
O4 C10 Ni2 58.83(15) . . ?
C9 C10 Ni2 177.0(2) . . ?
O5 C11 O6 121.8(3) . . ?
O5 C11 C12 119.2(3) . . ?
O6 C11 C12 119.0(3) . . ?
C11 C12 C13 111.1(3) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 111.9(3) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 113.4(3) . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 C15 C14 111.6(4) 2_766 . ?
C15 C15 H15A 109.3 2_766 . ?
C14 C15 H15A 109.3 . . ?
C15 C15 H15B 109.3 2_766 . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
N1 C16 N2 113.6(3) . . ?
N1 C16 H16 123.2 . . ?
N2 C16 H16 123.2 . . ?
C18 C17 N1 131.7(3) . . ?
C18 C17 C22 119.7(3) . . ?
N1 C17 C22 108.6(3) . . ?
C19 C18 C17 118.0(3) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C18 C19 C20 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 116.7(3) . . ?
C20 C21 H21 121.6 . . ?
C22 C21 H21 121.6 . . ?
N2 C22 C21 131.6(3) . . ?
N2 C22 C17 106.1(3) . . ?
C21 C22 C17 122.4(3) . . ?
N2 C23 C24 113.1(3) . . ?
N2 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
N2 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 114.3(3) . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C26 111.9(3) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 112.9(3) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C28 113.7(3) . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
N4 C28 C27 112.9(3) . . ?
N4 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
N4 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
N3 C29 N4 113.5(3) . . ?
N3 C29 H29 123.3 . . ?
N4 C29 H29 123.3 . . ?
N4 C30 C31 132.1(3) . . ?
N4 C30 C35 106.0(3) . . ?
C31 C30 C35 121.9(3) . . ?
C32 C31 C30 116.6(3) . . ?
C32 C31 H31 121.7 . . ?
C30 C31 H31 121.7 . . ?
C31 C32 C33 121.8(3) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 121.6(3) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 117.3(3) . . ?
C33 C34 H34 121.4 . . ?
C35 C34 H34 121.4 . . ?
C34 C35 N3 130.4(3) . . ?
C34 C35 C30 120.8(3) . . ?
N3 C35 C30 108.8(3) . . ?
N7 C36 N8 114.1(3) . . ?
N7 C36 H36 122.9 . . ?
N8 C36 H36 122.9 . . ?
N7 C37 C38 131.0(3) . . ?
N7 C37 C42 109.2(3) . . ?
C38 C37 C42 119.8(3) . . ?
C39 C38 C37 117.6(3) . . ?
C39 C38 H38 121.2 . . ?
C37 C38 H38 121.2 . . ?
C38 C39 C40 121.5(3) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 122.0(3) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C40 C41 C42 116.6(3) . . ?
C40 C41 H41 121.7 . . ?
C42 C41 H41 121.7 . . ?
N8 C42 C41 131.9(3) . . ?
N8 C42 C37 105.6(2) . . ?
C41 C42 C37 122.5(3) . . ?
N8 C43 C44 113.3(3) . . ?
N8 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
N8 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 C45 114.4(3) . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44B 108.7 . . ?
C45 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 C45 112.6(3) . 2_666 ?
C44 C45 H45A 109.1 . . ?
C45 C45 H45A 109.1 2_666 . ?
C44 C45 H45B 109.1 . . ?
C45 C45 H45B 109.1 2_666 . ?
H45A C45 H45B 107.8 . . ?
C47 C46 C46 103.1(8) . 2_775 ?
C47 C46 H46A 111.1 . . ?
C46 C46 H46A 111.1 2_775 . ?
C47 C46 H46B 111.1 . . ?
C46 C46 H46B 111.1 2_775 . ?
H46A C46 H46B 109.1 . . ?
C46 C47 C48 118.5(5) . . ?
C46 C47 H47A 107.7 . . ?
C48 C47 H47A 107.7 . . ?
C46 C47 H47B 107.7 . . ?
C48 C47 H47B 107.7 . . ?
H47A C47 H47B 107.1 . . ?
N6 C48 C47 111.3(3) . . ?
N6 C48 H48A 109.4 . . ?
C47 C48 H48A 109.4 . . ?
N6 C48 H48B 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
N5 C49 N6 113.5(3) . . ?
N5 C49 H49 123.2 . . ?
N6 C49 H49 123.2 . . ?
C51 C50 N5 131.6(3) . . ?
C51 C50 C55 119.6(3) . . ?
N5 C50 C55 108.8(3) . . ?
C52 C51 C50 117.8(3) . . ?
C52 C51 H51 121.1 . . ?
C50 C51 H51 121.1 . . ?
C51 C52 C53 121.2(4) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 122.2(4) . . ?
C54 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C53 C54 C55 116.3(3) . . ?
C53 C54 H54 121.9 . . ?
C55 C54 H54 121.9 . . ?
N6 C55 C54 131.3(3) . . ?
N6 C55 C50 105.8(3) . . ?
C54 C55 C50 122.9(3) . . ?
C16 N1 C17 104.9(2) . . ?
C16 N1 Ni1 118.3(2) . . ?
C17 N1 Ni1 136.3(2) . . ?
C16 N2 C22 106.8(2) . . ?
C16 N2 C23 126.3(3) . . ?
C22 N2 C23 126.9(3) . . ?
C29 N3 C35 105.2(2) . . ?
C29 N3 Ni2 127.2(2) . . ?
C35 N3 Ni2 127.5(2) . . ?
C29 N4 C30 106.6(2) . . ?
C29 N4 C28 127.0(3) . . ?
C30 N4 C28 126.4(3) . . ?
C49 N5 C50 105.0(3) . . ?
C49 N5 Ni1 118.6(2) . . ?
C50 N5 Ni1 133.8(2) . . ?
C49 N6 C55 106.9(3) . . ?
C49 N6 C48 124.5(3) . . ?
C55 N6 C48 127.6(3) . . ?
C36 N7 C37 104.6(2) . . ?
C36 N7 Ni1 122.91(19) . . ?
C37 N7 Ni1 132.39(19) . . ?
C36 N8 C42 106.6(2) . . ?
C36 N8 C43 126.4(3) . . ?
C42 N8 C43 127.0(2) . . ?
O5 Ni1 N5 87.90(10) . . ?
O5 Ni1 O1 169.79(9) . . ?
N5 Ni1 O1 102.28(9) . . ?
O5 Ni1 N1 92.14(9) . . ?
N5 Ni1 N1 87.63(9) . . ?
O1 Ni1 N1 89.11(8) . . ?
O5 Ni1 N7 88.62(9) . . ?
N5 Ni1 N7 95.24(9) . . ?
O1 Ni1 N7 89.64(8) . . ?
N1 Ni1 N7 177.06(9) . . ?
O5 Ni1 O2 107.98(9) . . ?
N5 Ni1 O2 164.00(9) . . ?
O1 Ni1 O2 61.89(8) . . ?
N1 Ni1 O2 89.71(8) . . ?
N7 Ni1 O2 87.35(8) . . ?
O5 Ni1 C1 138.50(10) . . ?
N5 Ni1 C1 133.57(10) . . ?
O1 Ni1 C1 31.30(9) . . ?
N1 Ni1 C1 91.46(9) . . ?
N7 Ni1 C1 86.09(9) . . ?
O2 Ni1 C1 30.72(9) . . ?
N3 Ni2 N3 180.0 . 2_874 ?
N3 Ni2 O4 89.04(8) . 2_874 ?
N3 Ni2 O4 90.96(8) 2_874 2_874 ?
N3 Ni2 O4 90.96(8) . . ?
N3 Ni2 O4 89.04(8) 2_874 . ?
O4 Ni2 O4 180.0 2_874 . ?
N3 Ni2 O3 90.17(9) . . ?
N3 Ni2 O3 89.83(9) 2_874 . ?
O4 Ni2 O3 118.07(8) 2_874 . ?
O4 Ni2 O3 61.93(8) . . ?
N3 Ni2 O3 89.83(9) . 2_874 ?
N3 Ni2 O3 90.18(9) 2_874 2_874 ?
O4 Ni2 O3 61.93(8) 2_874 2_874 ?
O4 Ni2 O3 118.07(8) . 2_874 ?
O3 Ni2 O3 180.0 . 2_874 ?
N3 Ni2 C10 91.40(9) . . ?
N3 Ni2 C10 88.60(9) 2_874 . ?
O4 Ni2 C10 149.01(9) 2_874 . ?
O4 Ni2 C10 30.99(9) . . ?
O3 Ni2 C10 30.96(9) . . ?
O3 Ni2 C10 149.04(9) 2_874 . ?
N3 Ni2 C10 88.60(9) . 2_874 ?
N3 Ni2 C10 91.40(9) 2_874 2_874 ?
O4 Ni2 C10 30.99(9) 2_874 2_874 ?
O4 Ni2 C10 149.01(9) . 2_874 ?
O3 Ni2 C10 149.04(9) . 2_874 ?
O3 Ni2 C10 30.96(9) 2_874 2_874 ?
C10 Ni2 C10 180.0 . 2_874 ?
C1 O1 Ni1 89.24(17) . . ?
C1 O2 Ni1 87.70(18) . . ?
C10 O3 Ni2 88.32(18) . . ?
C10 O4 Ni2 90.17(17) . . ?
C11 O5 Ni1 141.2(2) . . ?
H7C O7 H7D 113.8 . . ?
H8C O8 H8D 115.3 . . ?
H9C O9 H9D 113.3 . . ?
H10A O10 H10B 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
O2 C1 C2 C3 11.4(4) . . . . ?
O1 C1 C2 C3 -167.4(3) . . . . ?
C1 C2 C3 C4 67.2(4) . . . . ?
C2 C3 C4 C5 69.9(4) . . . . ?
C3 C4 C5 C6 -175.4(3) . . . . ?
C4 C5 C6 C7 -174.4(3) . . . . ?
C5 C6 C7 C8 -175.8(3) . . . 1_446 ?
C7 C8 C9 C10 65.1(4) 1_664 . . . ?
C8 C9 C10 O3 -132.7(3) . . . . ?
C8 C9 C10 O4 46.9(4) . . . . ?
O5 C11 C12 C13 -126.7(3) . . . . ?
O6 C11 C12 C13 54.0(4) . . . . ?
C11 C12 C13 C14 -172.5(3) . . . . ?
C12 C13 C14 C15 -61.9(4) . . . . ?
C13 C14 C15 C15 -176.1(4) . . . 2_766 ?
N1 C17 C18 C19 178.4(3) . . . . ?
C22 C17 C18 C19 -2.7(4) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C18 C19 C20 C21 1.9(5) . . . . ?
C19 C20 C21 C22 -1.2(5) . . . . ?
C20 C21 C22 N2 -180.0(3) . . . . ?
C20 C21 C22 C17 -1.4(5) . . . . ?
C18 C17 C22 N2 -177.7(3) . . . . ?
N1 C17 C22 N2 1.4(3) . . . . ?
C18 C17 C22 C21 3.4(4) . . . . ?
N1 C17 C22 C21 -177.4(3) . . . . ?
N2 C23 C24 C25 -61.4(4) . . . . ?
C23 C24 C25 C26 -178.0(3) . . . . ?
C24 C25 C26 C27 178.8(3) . . . . ?
C25 C26 C27 C28 174.2(3) . . . . ?
C26 C27 C28 N4 62.0(4) . . . . ?
N4 C30 C31 C32 177.5(3) . . . . ?
C35 C30 C31 C32 0.8(5) . . . . ?
C30 C31 C32 C33 1.0(5) . . . . ?
C31 C32 C33 C34 -1.7(6) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C33 C34 C35 N3 -177.0(3) . . . . ?
C33 C34 C35 C30 1.4(5) . . . . ?
N4 C30 C35 C34 -179.5(3) . . . . ?
C31 C30 C35 C34 -2.1(5) . . . . ?
N4 C30 C35 N3 -0.9(3) . . . . ?
C31 C30 C35 N3 176.6(3) . . . . ?
N7 C37 C38 C39 -175.9(3) . . . . ?
C42 C37 C38 C39 1.9(4) . . . . ?
C37 C38 C39 C40 0.3(5) . . . . ?
C38 C39 C40 C41 -1.7(6) . . . . ?
C39 C40 C41 C42 0.7(5) . . . . ?
C40 C41 C42 N8 177.5(3) . . . . ?
C40 C41 C42 C37 1.6(5) . . . . ?
N7 C37 C42 N8 -1.5(3) . . . . ?
C38 C37 C42 N8 -179.8(3) . . . . ?
N7 C37 C42 C41 175.3(3) . . . . ?
C38 C37 C42 C41 -3.0(5) . . . . ?
N8 C43 C44 C45 66.6(4) . . . . ?
C43 C44 C45 C45 177.5(3) . . . 2_666 ?
C46 C46 C47 C48 175.5(6) 2_775 . . . ?
C46 C47 C48 N6 -56.7(7) . . . . ?
N5 C50 C51 C52 178.7(3) . . . . ?
C55 C50 C51 C52 0.3(5) . . . . ?
C50 C51 C52 C53 0.3(5) . . . . ?
C51 C52 C53 C54 0.1(6) . . . . ?
C52 C53 C54 C55 -1.0(6) . . . . ?
C53 C54 C55 N6 -177.5(3) . . . . ?
C53 C54 C55 C50 1.6(5) . . . . ?
C51 C50 C55 N6 178.0(3) . . . . ?
N5 C50 C55 N6 -0.7(3) . . . . ?
C51 C50 C55 C54 -1.3(5) . . . . ?
N5 C50 C55 C54 180.0(3) . . . . ?
N2 C16 N1 C17 1.0(3) . . . . ?
N2 C16 N1 Ni1 -172.49(19) . . . . ?
C18 C17 N1 C16 177.5(3) . . . . ?
C22 C17 N1 C16 -1.5(3) . . . . ?
C18 C17 N1 Ni1 -10.8(5) . . . . ?
C22 C17 N1 Ni1 170.2(2) . . . . ?
N1 C16 N2 C22 -0.1(3) . . . . ?
N1 C16 N2 C23 -177.3(3) . . . . ?
C21 C22 N2 C16 177.9(3) . . . . ?
C17 C22 N2 C16 -0.8(3) . . . . ?
C21 C22 N2 C23 -4.9(5) . . . . ?
C17 C22 N2 C23 176.4(3) . . . . ?
C24 C23 N2 C16 102.1(4) . . . . ?
C24 C23 N2 C22 -74.6(4) . . . . ?
N4 C29 N3 C35 -0.2(3) . . . . ?
N4 C29 N3 Ni2 175.75(19) . . . . ?
C34 C35 N3 C29 179.2(3) . . . . ?
C30 C35 N3 C29 0.7(3) . . . . ?
C34 C35 N3 Ni2 3.2(5) . . . . ?
C30 C35 N3 Ni2 -175.28(19) . . . . ?
N3 C29 N4 C30 -0.3(4) . . . . ?
N3 C29 N4 C28 179.5(3) . . . . ?
C31 C30 N4 C29 -176.4(3) . . . . ?
C35 C30 N4 C29 0.7(3) . . . . ?
C31 C30 N4 C28 3.8(6) . . . . ?
C35 C30 N4 C28 -179.1(3) . . . . ?
C27 C28 N4 C29 -108.1(4) . . . . ?
C27 C28 N4 C30 71.7(4) . . . . ?
N6 C49 N5 C50 0.5(3) . . . . ?
N6 C49 N5 Ni1 164.7(2) . . . . ?
C51 C50 N5 C49 -178.4(3) . . . . ?
C55 C50 N5 C49 0.2(3) . . . . ?
C51 C50 N5 Ni1 20.9(5) . . . . ?
C55 C50 N5 Ni1 -160.5(2) . . . . ?
N5 C49 N6 C55 -1.0(4) . . . . ?
N5 C49 N6 C48 -170.3(3) . . . . ?
C54 C55 N6 C49 -179.8(3) . . . . ?
C50 C55 N6 C49 1.0(3) . . . . ?
C54 C55 N6 C48 -10.9(5) . . . . ?
C50 C55 N6 C48 169.9(3) . . . . ?
C47 C48 N6 C49 86.0(5) . . . . ?
C47 C48 N6 C55 -81.1(5) . . . . ?
N8 C36 N7 C37 -0.1(3) . . . . ?
N8 C36 N7 Ni1 176.27(18) . . . . ?
C38 C37 N7 C36 179.0(3) . . . . ?
C42 C37 N7 C36 1.0(3) . . . . ?
C38 C37 N7 Ni1 3.2(5) . . . . ?
C42 C37 N7 Ni1 -174.87(19) . . . . ?
N7 C36 N8 C42 -0.8(3) . . . . ?
N7 C36 N8 C43 -178.6(3) . . . . ?
C41 C42 N8 C36 -175.0(3) . . . . ?
C37 C42 N8 C36 1.4(3) . . . . ?
C41 C42 N8 C43 2.7(5) . . . . ?
C37 C42 N8 C43 179.1(3) . . . . ?
C44 C43 N8 C36 -109.9(3) . . . . ?
C44 C43 N8 C42 72.8(4) . . . . ?
O2 C1 O1 Ni1 -7.3(3) . . . . ?
C2 C1 O1 Ni1 171.5(2) . . . . ?
O1 C1 O2 Ni1 7.2(3) . . . . ?
C2 C1 O2 Ni1 -171.6(2) . . . . ?
O4 C10 O3 Ni2 -2.4(3) . . . . ?
C9 C10 O3 Ni2 177.2(2) . . . . ?
O3 C10 O4 Ni2 2.5(3) . . . . ?
C9 C10 O4 Ni2 -177.1(2) . . . . ?
O6 C11 O5 Ni1 -179.1(2) . . . . ?
C12 C11 O5 Ni1 1.5(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
O9 H9D O6 0.86 1.94 2.789(4) 166.0 2_666 yes
O9 H9C O4 0.86 1.94 2.754(3) 159.0 1_446 yes
O8 H8D O3 0.85 1.99 2.823(3) 162.8 1_456 yes
O8 H8C O9 0.85 1.96 2.815(3) 173.0 2_666 yes
O7 H7D O8 0.86 2.09 2.890(4) 155.6 . yes
O7 H7C O6 0.87 1.97 2.833(4) 173.3 . yes
C54 H54 O8 0.95 2.43 3.222(4) 140.4 2_675 yes
C51 H51 O10 0.95 2.60 3.473(7) 153.0 . yes
C49 H49 O7 0.95 2.36 3.180(4) 144.4 . yes
C49 H49 O5 0.95 2.23 2.801(4) 117.5 . yes
C48 H48A O7 0.99 2.62 3.470(5) 143.4 . yes
C43 H43B O9 0.99 2.64 3.564(4) 155.5 2_666 yes
C38 H38 O1 0.95 2.41 3.114(4) 130.4 . yes
C36 H36 O5 0.95 2.48 2.981(4) 112.7 . yes
C34 H34 O9 0.95 2.51 3.412(4) 158.1 2_765 yes
C29 H29 O6 0.95 2.47 3.194(4) 132.7 2_775 yes
C28 H28B O6 0.99 2.61 3.464(4) 144.1 2_775 yes
C18 H18 O5 0.95 2.59 3.288(4) 130.5 . yes
C16 H16 O10 0.95 2.36 3.061(6) 130.0 2_765 yes
C16 H16 O1 0.95 2.48 2.966(3) 111.5 . yes
C12 H12B O2 0.99 2.46 3.412(4) 160.2 . yes

_refine_diff_density_max         1.032
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.064



