# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_i_sq
_database_code_depnum_ccdc_archive 'CCDC 1955193'
loop_
_audit_author_name
_audit_author_address
'Yang  dong dong'
;ShanXiUniversity
China
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C54 H58 N4 Co3 O24 [+ solvent = (C3 H7 N O),2( HCOOH),2(H2 O)]'
_chemical_formula_sum            'C59 H73 N5 Ni3 O31'
_chemical_formula_weight         1524.35

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

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

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

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

_cell_length_a                   26.836(8)
_cell_length_b                   16.005(4)
_cell_length_c                   19.919(10)
_cell_angle_alpha                90
_cell_angle_beta                 128.163(6)
_cell_angle_gamma                90
_cell_volume                     6727(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6136
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      21.78

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             3176
_exptl_transmission_factor_min   0.6768
_exptl_transmission_factor_max   0.7474
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.924
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17223
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.858
_diffrn_reflns_theta_max         25.011
_diffrn_reflns_theta_full        25.011
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5854
_reflns_number_gt                3703
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0671P)²+10.8837P] 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         5854
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1540
_refine_ls_wR_factor_gt          0.1347
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.2500 0.2500 0.5000 0.0468(3) Uani 1 2 d S . P . .
Ni2 Ni 0.15430(3) 0.13447(3) 0.31269(4) 0.0443(2) Uani 1 1 d . . . . .
C1 C 0.3423(2) 0.1786(3) 0.3909(3) 0.0412(11) Uani 1 1 d . . . . .
C2 C 0.3309(2) 0.1372(3) 0.3219(3) 0.0425(11) Uani 1 1 d . . . . .
H2 H 0.2915 0.1130 0.2814 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3777(2) 0.1317(3) 0.3131(3) 0.0473(12) Uani 1 1 d . . . . .
C4 C 0.4371(3) 0.1649(3) 0.3741(4) 0.0614(14) Uani 1 1 d . . . . .
H4 H 0.4690 0.1591 0.3687 0.074 Uiso 1 1 calc R U . . .
C5 C 0.4486(3) 0.2067(4) 0.4428(4) 0.0735(17) Uani 1 1 d . . . . .
H5 H 0.4885 0.2293 0.4841 0.088 Uiso 1 1 calc R U . . .
C6 C 0.4012(3) 0.2151(3) 0.4508(3) 0.0576(14) Uani 1 1 d . . . . .
H6 H 0.4087 0.2452 0.4962 0.069 Uiso 1 1 calc R U . . .
C7 C 0.2918(2) 0.1842(3) 0.4015(3) 0.0430(11) Uani 1 1 d . . . . .
C8 C 0.3132(2) 0.0907(3) 0.1661(3) 0.0460(12) Uani 1 1 d . . . . .
C9 C 0.2776(2) 0.1620(3) 0.1296(3) 0.0488(12) Uani 1 1 d . . . . .
H9 H 0.2903 0.2115 0.1604 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2226(2) 0.1589(3) 0.0462(3) 0.0442(12) Uani 1 1 d . . . . .
C11 C 0.2043(2) 0.0868(3) -0.0013(3) 0.0437(11) Uani 1 1 d . . . . .
H11 H 0.1676 0.0860 -0.0577 0.052 Uiso 1 1 calc R U . . .
C12 C 0.2410(2) 0.0155(3) 0.0355(3) 0.0429(12) Uani 1 1 d . . . . .
C13 C 0.2947(2) 0.0162(3) 0.1199(3) 0.0466(12) Uani 1 1 d . . . . .
H13 H 0.3182 -0.0323 0.1457 0.056 Uiso 1 1 calc R U . . .
C14 C 0.2215(3) 0.0644(3) 0.4853(3) 0.0468(12) Uani 1 1 d . . . . .
C15 C 0.1774(2) 0.2843(3) 0.0525(3) 0.0440(11) Uani 1 1 d . . . . .
C16 C 0.1643(2) 0.2557(3) 0.1049(3) 0.0442(11) Uani 1 1 d . . . . .
H16 H 0.1607 0.1986 0.1096 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1564(2) 0.3109(3) 0.1506(3) 0.0404(11) Uani 1 1 d . . . . .
C18 C 0.1608(3) 0.3963(3) 0.1412(3) 0.0570(14) Uani 1 1 d . . . . .
H18 H 0.1563 0.4347 0.1722 0.068 Uiso 1 1 calc R U . . .
C19 C 0.1719(3) 0.4237(3) 0.0856(4) 0.0665(16) Uani 1 1 d . . . . .
H19 H 0.1732 0.4807 0.0779 0.080 Uiso 1 1 calc R U . . .
C20 C 0.1810(3) 0.3686(3) 0.0419(3) 0.0584(14) Uani 1 1 d . . . . .
H20 H 0.1895 0.3875 0.0057 0.070 Uiso 1 1 calc R U . . .
C21 C 0.1471(2) 0.2797(3) 0.2129(3) 0.0416(11) Uani 1 1 d . . . . .
C22 C 0.1597(2) 0.0113(3) 0.2104(3) 0.0501(12) Uani 1 1 d . . . . .
H22 H 0.1690 0.0575 0.1914 0.060 Uiso 1 1 calc R U . . .
C23 C 0.1867(4) -0.0751(4) 0.1371(4) 0.092(2) Uani 1 1 d . . . . .
H23A H 0.1915 -0.0218 0.1196 0.138 Uiso 1 1 calc R U . . .
H23B H 0.1551 -0.1071 0.0875 0.138 Uiso 1 1 calc R U . . .
H23C H 0.2263 -0.1045 0.1691 0.138 Uiso 1 1 calc R U . . .
C24 C 0.1594(4) -0.1356(3) 0.2246(5) 0.094(2) Uani 1 1 d . . . . .
H24A H 0.1151 -0.1486 0.1916 0.140 Uiso 1 1 calc R U . . .
H24B H 0.1766 -0.1251 0.2827 0.140 Uiso 1 1 calc R U . . .
H24C H 0.1812 -0.1819 0.2226 0.140 Uiso 1 1 calc R U . . .
C25 C 0.0170(3) 0.3136(5) 0.3460(4) 0.0814(19) Uani 1 1 d . . . . .
H25 H -0.0211 0.2940 0.3316 0.098 Uiso 1 1 calc R U . . .
C26 C 0.0869(3) 0.4284(4) 0.3832(5) 0.102(2) Uani 1 1 d . . . . .
H26A H 0.1195 0.4287 0.4440 0.153 Uiso 1 1 calc R U . . .
H26B H 0.0796 0.4845 0.3618 0.153 Uiso 1 1 calc R U . . .
H26C H 0.0999 0.3942 0.3570 0.153 Uiso 1 1 calc R U . . .
C27 C -0.0119(4) 0.4499(6) 0.3649(7) 0.152(4) Uani 1 1 d . . . . .
H27A H -0.0505 0.4208 0.3433 0.228 Uiso 1 1 calc R U . . .
H27B H -0.0214 0.4978 0.3298 0.228 Uiso 1 1 calc R U . . .
H27C H 0.0082 0.4676 0.4225 0.228 Uiso 1 1 calc R U . . .
N1 N 0.1672(2) -0.0629(3) 0.1900(3) 0.0535(11) Uani 1 1 d . . . . .
N2 N 0.0295(2) 0.3956(4) 0.3637(3) 0.0793(15) Uani 1 1 d . . . . .
O1 O 0.24549(17) 0.1352(2) 0.3563(2) 0.0540(9) Uani 1 1 d . . . . .
O2 O 0.29914(17) 0.23627(18) 0.4538(2) 0.0530(9) Uani 1 1 d . . . . .
O3 O 0.37058(17) 0.0887(2) 0.2474(2) 0.0618(10) Uani 1 1 d . . . . .
O4 O 0.18611(18) 0.22983(19) 0.0054(2) 0.0595(10) Uani 1 1 d . . . . .
O5 O 0.17233(19) 0.06194(19) 0.4088(2) 0.0599(10) Uani 1 1 d . . . . .
O6 O 0.25631(18) 0.12602(19) 0.5239(2) 0.0565(9) Uani 1 1 d . . . . .
O7 O 0.13545(17) 0.20338(19) 0.2108(2) 0.0545(9) Uani 1 1 d . . . . .
O8 O 0.15276(18) 0.3314(2) 0.2641(2) 0.0594(10) Uani 1 1 d . . . . .
O9 O 0.16331(16) 0.24229(17) 0.37698(19) 0.0516(9) Uani 1 1 d . . . . .
H9A H 0.1641 0.2844 0.3543 0.077 Uiso 1 1 d R U . . .
H9B H 0.1443 0.2538 0.3959 0.077 Uiso 1 1 d R U . . .
O10 O 0.0593(2) 0.1285(2) 0.2553(3) 0.0895(14) Uani 1 1 d . . . . .
H10A H 0.0244 0.1063 0.2230 0.134 Uiso 1 1 d R U . . .
H10B H 0.0540 0.1752 0.2670 0.134 Uiso 1 1 d R U . . .
O11 O 0.14180(16) 0.02418(19) 0.2521(2) 0.0535(9) Uani 1 1 d . . . . .
O12 O 0.0510(2) 0.2631(3) 0.3471(3) 0.0834(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O6 2.023(3) 7_556 ?
Ni1 O6 2.023(3) . ?
Ni1 O2 2.033(3) . ?
Ni1 O2 2.034(3) 7_556 ?
Ni1 O9 2.095(3) . ?
Ni1 O9 2.095(3) 7_556 ?
Ni2 O5 2.026(3) . ?
Ni2 O1 2.029(4) . ?
Ni2 O11 2.046(3) . ?
Ni2 O10 2.054(4) . ?
Ni2 O9 2.072(3) . ?
Ni2 O7 2.080(3) . ?
C1 C2 1.378(6) . ?
C1 C6 1.390(7) . ?
C1 C7 1.498(6) . ?
C2 C3 1.374(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(7) . ?
C3 O3 1.383(5) . ?
C4 C5 1.377(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O2 1.251(5) . ?
C7 O1 1.260(5) . ?
C8 C9 1.373(6) . ?
C8 O3 1.383(6) . ?
C8 C13 1.396(6) . ?
C9 C10 1.382(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(6) . ?
C10 O4 1.387(5) . ?
C11 C12 1.384(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(7) . ?
C12 C14 1.505(6) 6 ?
C13 H13 0.9300 . ?
C14 O6 1.244(5) . ?
C14 O5 1.257(6) . ?
C14 C12 1.505(6) 6_556 ?
C15 C16 1.369(6) . ?
C15 C20 1.378(6) . ?
C15 O4 1.401(5) . ?
C16 C17 1.376(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(6) . ?
C17 C21 1.496(6) . ?
C18 C19 1.384(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.363(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O8 1.248(5) . ?
C21 O7 1.255(5) . ?
C22 O11 1.207(5) . ?
C22 N1 1.310(6) . ?
C22 H22 0.9300 . ?
C23 N1 1.451(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N1 1.432(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O12 1.209(8) . ?
C25 N2 1.347(8) . ?
C25 H25 0.9300 . ?
C26 N2 1.436(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N2 1.422(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O9 H9A 0.8200 . ?
O9 H9B 0.8199 . ?
O10 H10A 0.8200 . ?
O10 H10B 0.8200 . ?

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
O6 Ni1 O6 180.0 7_556 . ?
O6 Ni1 O2 89.02(13) 7_556 . ?
O6 Ni1 O2 90.98(13) . . ?
O6 Ni1 O2 90.98(13) 7_556 7_556 ?
O6 Ni1 O2 89.02(13) . 7_556 ?
O2 Ni1 O2 180.0 . 7_556 ?
O6 Ni1 O9 84.92(13) 7_556 . ?
O6 Ni1 O9 95.07(13) . . ?
O2 Ni1 O9 91.50(13) . . ?
O2 Ni1 O9 88.50(13) 7_556 . ?
O6 Ni1 O9 95.08(13) 7_556 7_556 ?
O6 Ni1 O9 84.93(13) . 7_556 ?
O2 Ni1 O9 88.50(13) . 7_556 ?
O2 Ni1 O9 91.50(13) 7_556 7_556 ?
O9 Ni1 O9 180.0 . 7_556 ?
O5 Ni2 O1 94.47(15) . . ?
O5 Ni2 O11 85.39(13) . . ?
O1 Ni2 O11 88.40(13) . . ?
O5 Ni2 O10 89.37(17) . . ?
O1 Ni2 O10 173.26(16) . . ?
O11 Ni2 O10 86.39(15) . . ?
O5 Ni2 O9 91.41(13) . . ?
O1 Ni2 O9 94.67(13) . . ?
O11 Ni2 O9 175.73(12) . . ?
O10 Ni2 O9 90.76(15) . . ?
O5 Ni2 O7 177.06(13) . . ?
O1 Ni2 O7 85.22(14) . . ?
O11 Ni2 O7 91.67(13) . . ?
O10 Ni2 O7 90.66(17) . . ?
O9 Ni2 O7 91.53(12) . . ?
C2 C1 C6 119.5(4) . . ?
C2 C1 C7 120.4(4) . . ?
C6 C1 C7 120.1(4) . . ?
C1 C2 C3 120.0(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 O3 115.6(4) . . ?
C2 C3 O3 123.4(4) . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O2 C7 O1 126.0(4) . . ?
O2 C7 C1 117.8(4) . . ?
O1 C7 C1 116.2(4) . . ?
C9 C8 O3 123.1(4) . . ?
C9 C8 C13 120.8(5) . . ?
O3 C8 C13 115.9(4) . . ?
C8 C9 C10 119.0(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 O4 117.5(4) . . ?
C9 C10 O4 121.1(4) . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 C14 119.2(4) . 6 ?
C11 C12 C14 120.5(4) . 6 ?
C12 C13 C8 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C8 C13 H13 120.4 . . ?
O6 C14 O5 126.8(4) . . ?
O6 C14 C12 116.3(5) . 6_556 ?
O5 C14 C12 116.9(4) . 6_556 ?
C16 C15 C20 121.3(4) . . ?
C16 C15 O4 121.9(4) . . ?
C20 C15 O4 116.8(4) . . ?
C15 C16 C17 120.4(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 118.7(4) . . ?
C16 C17 C21 120.5(4) . . ?
C18 C17 C21 120.7(4) . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 121.3(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C15 118.5(4) . . ?
C19 C20 H20 120.7 . . ?
C15 C20 H20 120.7 . . ?
O8 C21 O7 125.1(4) . . ?
O8 C21 C17 117.3(4) . . ?
O7 C21 C17 117.6(4) . . ?
O11 C22 N1 124.8(5) . . ?
O11 C22 H22 117.6 . . ?
N1 C22 H22 117.6 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O12 C25 N2 125.8(7) . . ?
O12 C25 H25 117.1 . . ?
N2 C25 H25 117.1 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 N1 C24 119.5(4) . . ?
C22 N1 C23 122.7(5) . . ?
C24 N1 C23 117.7(5) . . ?
C25 N2 C27 122.0(7) . . ?
C25 N2 C26 118.6(6) . . ?
C27 N2 C26 119.4(7) . . ?
C7 O1 Ni2 134.9(3) . . ?
C7 O2 Ni1 129.5(3) . . ?
C8 O3 C3 120.0(4) . . ?
C10 O4 C15 117.9(3) . . ?
C14 O5 Ni2 125.9(3) . . ?
C14 O6 Ni1 135.2(3) . . ?
C21 O7 Ni2 125.3(3) . . ?
Ni2 O9 Ni1 113.16(14) . . ?
Ni2 O9 H9A 112.2 . . ?
Ni1 O9 H9A 102.0 . . ?
Ni2 O9 H9B 127.1 . . ?
Ni1 O9 H9B 90.3 . . ?
H9A O9 H9B 107.7 . . ?
Ni2 O10 H10A 151.7 . . ?
Ni2 O10 H10B 99.9 . . ?
H10A O10 H10B 107.7 . . ?
C22 O11 Ni2 124.3(3) . . ?

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
C6 C1 C2 C3 0.5(7) . . . . ?
C7 C1 C2 C3 -179.4(4) . . . . ?
C1 C2 C3 C4 2.1(7) . . . . ?
C1 C2 C3 O3 177.6(4) . . . . ?
C2 C3 C4 C5 -2.4(8) . . . . ?
O3 C3 C4 C5 -178.3(5) . . . . ?
C3 C4 C5 C6 0.2(9) . . . . ?
C4 C5 C6 C1 2.4(9) . . . . ?
C2 C1 C6 C5 -2.7(8) . . . . ?
C7 C1 C6 C5 177.1(5) . . . . ?
C2 C1 C7 O2 -165.2(4) . . . . ?
C6 C1 C7 O2 14.9(6) . . . . ?
C2 C1 C7 O1 14.8(6) . . . . ?
C6 C1 C7 O1 -165.0(4) . . . . ?
O3 C8 C9 C10 176.4(4) . . . . ?
C13 C8 C9 C10 0.5(7) . . . . ?
C8 C9 C10 C11 -2.3(7) . . . . ?
C8 C9 C10 O4 -177.8(4) . . . . ?
C9 C10 C11 C12 1.4(7) . . . . ?
O4 C10 C11 C12 177.0(4) . . . . ?
C10 C11 C12 C13 1.5(7) . . . . ?
C10 C11 C12 C14 179.2(4) . . . 6 ?
C11 C12 C13 C8 -3.2(7) . . . . ?
C14 C12 C13 C8 179.0(4) 6 . . . ?
C9 C8 C13 C12 2.3(7) . . . . ?
O3 C8 C13 C12 -173.9(4) . . . . ?
C20 C15 C16 C17 -2.1(8) . . . . ?
O4 C15 C16 C17 179.6(4) . . . . ?
C15 C16 C17 C18 1.2(7) . . . . ?
C15 C16 C17 C21 -175.3(4) . . . . ?
C16 C17 C18 C19 1.0(8) . . . . ?
C21 C17 C18 C19 177.5(5) . . . . ?
C17 C18 C19 C20 -2.5(9) . . . . ?
C18 C19 C20 C15 1.6(9) . . . . ?
C16 C15 C20 C19 0.7(8) . . . . ?
O4 C15 C20 C19 179.1(5) . . . . ?
C16 C17 C21 O8 166.2(4) . . . . ?
C18 C17 C21 O8 -10.3(7) . . . . ?
C16 C17 C21 O7 -12.4(7) . . . . ?
C18 C17 C21 O7 171.1(5) . . . . ?
O11 C22 N1 C24 -6.0(8) . . . . ?
O11 C22 N1 C23 177.7(6) . . . . ?
O12 C25 N2 C27 -176.8(7) . . . . ?
O12 C25 N2 C26 2.1(10) . . . . ?
O2 C7 O1 Ni2 23.1(7) . . . . ?
C1 C7 O1 Ni2 -156.9(3) . . . . ?
O1 C7 O2 Ni1 10.8(7) . . . . ?
C1 C7 O2 Ni1 -169.1(3) . . . . ?
C9 C8 O3 C3 41.9(7) . . . . ?
C13 C8 O3 C3 -142.0(4) . . . . ?
C4 C3 O3 C8 -146.3(4) . . . . ?
C2 C3 O3 C8 37.9(7) . . . . ?
C11 C10 O4 C15 143.5(4) . . . . ?
C9 C10 O4 C15 -40.9(6) . . . . ?
C16 C15 O4 C10 -43.3(7) . . . . ?
C20 C15 O4 C10 138.3(5) . . . . ?
O6 C14 O5 Ni2 28.3(7) . . . . ?
C12 C14 O5 Ni2 -151.1(3) 6_556 . . . ?
O5 C14 O6 Ni1 11.6(8) . . . . ?
C12 C14 O6 Ni1 -169.0(3) 6_556 . . . ?
O8 C21 O7 Ni2 -23.5(7) . . . . ?
C17 C21 O7 Ni2 154.9(3) . . . . ?
N1 C22 O11 Ni2 161.4(4) . . . . ?

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.072




####################################################################### 
# 
# 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_YD358Zn-2
_database_code_depnum_ccdc_archive 'CCDC 1955194'
loop_
_audit_author_name
_audit_author_address
'Yang  dong dong'
;ShanXiUniversity
China
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H44 N4 O18 Zn2'
_chemical_formula_weight         1263.75

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                   10.0734(3)
_cell_length_b                   10.7439(3)
_cell_length_c                   13.9706(4)
_cell_angle_alpha                80.3400(10)
_cell_angle_beta                 79.9960(10)
_cell_angle_gamma                64.7170(10)
_cell_volume                     1338.92(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      28.20

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   0.6699
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.980
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26014
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.978
_diffrn_reflns_theta_max         28.204
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6570
_reflns_number_gt                4872
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0079P)²+2.4196P] 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         6570
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.40518(4) 0.27814(4) 0.45867(3) 0.03669(10) Uani 1 1 d . . . . .
O1 O 0.8279(3) 0.4329(2) 0.02224(18) 0.0624(7) Uani 1 1 d . . . . .
O2 O 1.0986(3) -0.0373(2) 0.10814(15) 0.0556(7) Uani 1 1 d . . . . .
O3 O 0.5595(2) 0.3088(2) 0.35242(16) 0.0471(5) Uani 1 1 d . . . . .
O4 O 0.6053(3) 0.0943(2) 0.33046(17) 0.0519(6) Uani 1 1 d . . . . .
O5 O 0.7720(5) 0.7889(4) 0.2365(4) 0.143(2) Uani 1 1 d . . . . .
O6 O 0.5763(3) 0.9706(3) 0.1929(2) 0.0741(8) Uani 1 1 d . . . . .
H6 H 0.590692 1.002708 0.237453 0.111 Uiso 1 1 d R U . . .
O7 O 1.4871(2) -0.2629(2) 0.42990(17) 0.0523(6) Uani 1 1 d . . . . .
O8 O 1.3119(3) -0.0476(2) 0.4188(2) 0.0669(8) Uani 1 1 d . . . . .
O9 O 0.3384(2) 0.1254(2) 0.52055(15) 0.0430(5) Uani 1 1 d . . . . .
H9A H 0.361497 0.083023 0.573890 0.065 Uiso 1 1 d R U . . .
H9B H 0.339787 0.069713 0.486353 0.065 Uiso 1 1 d R U . . .
N1 N 0.2573(3) 0.3210(3) 0.35089(18) 0.0394(6) Uani 1 1 d . . . . .
N2 N 0.2443(3) 0.4797(2) 0.48137(19) 0.0404(6) Uani 1 1 d . . . . .
C1 C 0.8376(3) 0.3209(3) 0.0899(2) 0.0380(6) Uani 1 1 d . . . . .
C2 C 0.9612(3) 0.2001(3) 0.0718(2) 0.0391(7) Uani 1 1 d . . . . .
H2 H 1.031725 0.199091 0.018839 0.047 Uiso 1 1 calc R U . . .
C3 C 0.9778(3) 0.0813(3) 0.1336(2) 0.0366(6) Uani 1 1 d . . . . .
C4 C 0.8723(3) 0.0794(3) 0.2108(2) 0.0400(7) Uani 1 1 d . . . . .
H4 H 0.883053 -0.002368 0.250277 0.048 Uiso 1 1 calc R U . . .
C5 C 0.7496(3) 0.2020(3) 0.2284(2) 0.0336(6) Uani 1 1 d . . . . .
C6 C 0.7330(3) 0.3246(3) 0.1690(2) 0.0375(6) Uani 1 1 d . . . . .
H6A H 0.653101 0.407222 0.182410 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6309(3) 0.2010(3) 0.3097(2) 0.0394(7) Uani 1 1 d . . . . .
C8 C 0.7196(4) 0.5649(3) 0.0403(2) 0.0486(8) Uani 1 1 d . . . . .
C9 C 0.7394(4) 0.6370(4) 0.1040(3) 0.0619(10) Uani 1 1 d . . . . .
H9 H 0.819895 0.595209 0.139871 0.074 Uiso 1 1 calc R U . . .
C10 C 0.6409(4) 0.7714(3) 0.1155(3) 0.0544(9) Uani 1 1 d . . . . .
C11 C 0.5224(4) 0.8326(3) 0.0627(3) 0.0549(9) Uani 1 1 d . . . . .
H11 H 0.456028 0.923668 0.069929 0.066 Uiso 1 1 calc R U . . .
C12 C 0.5012(4) 0.7601(4) -0.0009(3) 0.0630(10) Uani 1 1 d . . . . .
H12 H 0.420283 0.801991 -0.036400 0.076 Uiso 1 1 calc R U . . .
C13 C 0.6006(4) 0.6236(4) -0.0125(3) 0.0587(9) Uani 1 1 d . . . . .
H13 H 0.586464 0.573484 -0.055061 0.070 Uiso 1 1 calc R U . . .
C14 C 0.6727(5) 0.8438(4) 0.1883(3) 0.0700(12) Uani 1 1 d . . . . .
C15 C 1.1786(3) -0.1350(3) 0.1788(2) 0.0363(6) Uani 1 1 d . . . . .
C16 C 1.2286(3) -0.2715(3) 0.1615(2) 0.0408(7) Uani 1 1 d . . . . .
H16 H 1.195716 -0.294596 0.111654 0.049 Uiso 1 1 calc R U . . .
C17 C 1.3281(3) -0.3728(3) 0.2194(2) 0.0409(7) Uani 1 1 d . . . . .
H17 H 1.362834 -0.464989 0.208230 0.049 Uiso 1 1 calc R U . . .
C18 C 1.3769(3) -0.3393(3) 0.2935(2) 0.0375(6) Uani 1 1 d . . . . .
H18 H 1.446281 -0.408762 0.330631 0.045 Uiso 1 1 calc R U . . .
C19 C 1.3234(3) -0.2030(3) 0.3132(2) 0.0324(6) Uani 1 1 d . . . . .
C20 C 1.2215(3) -0.0993(3) 0.2551(2) 0.0357(6) Uani 1 1 d . . . . .
H20 H 1.183051 -0.007358 0.267836 0.043 Uiso 1 1 calc R U . . .
C21 C 1.3778(3) -0.1665(3) 0.3937(2) 0.0401(7) Uani 1 1 d . . . . .
C22 C 0.2747(4) 0.2356(3) 0.2855(2) 0.0481(8) Uani 1 1 d . . . . .
H22 H 0.347170 0.145685 0.292133 0.058 Uiso 1 1 calc R U . . .
C23 C 0.1916(4) 0.2738(4) 0.2095(3) 0.0597(10) Uani 1 1 d . . . . .
H23 H 0.207585 0.212292 0.164812 0.072 Uiso 1 1 calc R U . . .
C24 C 0.0848(5) 0.4045(4) 0.2015(3) 0.0730(12) Uani 1 1 d . . . . .
H24 H 0.028153 0.434524 0.149593 0.088 Uiso 1 1 calc R U . . .
C25 C 0.0598(4) 0.4934(4) 0.2704(3) 0.0634(11) Uani 1 1 d . . . . .
H25 H -0.015619 0.581910 0.266329 0.076 Uiso 1 1 calc R U . . .
C26 C 0.1489(3) 0.4484(3) 0.3454(2) 0.0403(7) Uani 1 1 d . . . . .
C27 C 0.1388(3) 0.5361(3) 0.4202(2) 0.0390(7) Uani 1 1 d . . . . .
C28 C 0.0306(3) 0.6692(3) 0.4264(3) 0.0508(8) Uani 1 1 d . . . . .
H28 H -0.042101 0.706832 0.384163 0.061 Uiso 1 1 calc R U . . .
C29 C 0.0323(4) 0.7453(4) 0.4965(3) 0.0612(10) Uani 1 1 d . . . . .
H29 H -0.040078 0.834418 0.502359 0.073 Uiso 1 1 calc R U . . .
C30 C 0.1408(4) 0.6888(4) 0.5568(3) 0.0623(10) Uani 1 1 d . . . . .
H30 H 0.144546 0.739413 0.603351 0.075 Uiso 1 1 calc R U . . .
C31 C 0.2452(4) 0.5549(4) 0.5479(3) 0.0528(9) Uani 1 1 d . . . . .
H31 H 0.318562 0.515993 0.589615 0.063 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 1.994(2) 2_756 ?
Zn1 O9 2.039(2) . ?
Zn1 O3 2.050(2) . ?
Zn1 N2 2.115(2) . ?
Zn1 N1 2.159(2) . ?
O1 C1 1.379(3) . ?
O1 C8 1.403(4) . ?
O2 C3 1.381(3) . ?
O2 C15 1.390(3) . ?
O3 C7 1.259(4) . ?
O4 C7 1.257(4) . ?
O5 C14 1.182(5) . ?
O6 C14 1.296(4) . ?
O6 H6 0.8202 . ?
O7 C21 1.259(3) . ?
O8 C21 1.240(4) . ?
O9 H9A 0.8200 . ?
O9 H9B 0.8199 . ?
N1 C26 1.338(4) . ?
N1 C22 1.340(4) . ?
N2 C31 1.333(4) . ?
N2 C27 1.349(4) . ?
C1 C6 1.381(4) . ?
C1 C2 1.386(4) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(4) . ?
C4 C5 1.391(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(4) . ?
C5 C7 1.502(4) . ?
C6 H6A 0.9300 . ?
C8 C9 1.363(5) . ?
C8 C13 1.373(5) . ?
C9 C10 1.376(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(5) . ?
C10 C14 1.528(5) . ?
C11 C12 1.372(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.381(4) . ?
C15 C20 1.382(4) . ?
C16 C17 1.377(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.401(4) . ?
C19 C21 1.505(4) . ?
C20 H20 0.9300 . ?
C22 C23 1.366(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.356(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.483(4) . ?
C27 C28 1.385(4) . ?
C28 C29 1.383(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.362(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?

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
O7 Zn1 O9 94.23(9) 2_756 . ?
O7 Zn1 O3 95.15(10) 2_756 . ?
O9 Zn1 O3 139.75(9) . . ?
O7 Zn1 N2 94.41(10) 2_756 . ?
O9 Zn1 N2 113.65(9) . . ?
O3 Zn1 N2 104.52(9) . . ?
O7 Zn1 N1 170.31(10) 2_756 . ?
O9 Zn1 N1 86.21(9) . . ?
O3 Zn1 N1 90.70(9) . . ?
N2 Zn1 N1 76.61(10) . . ?
C1 O1 C8 119.6(2) . . ?
C3 O2 C15 121.2(2) . . ?
C7 O3 Zn1 109.5(2) . . ?
C14 O6 H6 109.4 . . ?
C21 O7 Zn1 132.7(2) . 2_756 ?
Zn1 O9 H9A 121.7 . . ?
Zn1 O9 H9B 119.5 . . ?
H9A O9 H9B 107.2 . . ?
C26 N1 C22 119.2(3) . . ?
C26 N1 Zn1 115.4(2) . . ?
C22 N1 Zn1 125.1(2) . . ?
C31 N2 C27 119.1(3) . . ?
C31 N2 Zn1 124.5(2) . . ?
C27 N2 Zn1 116.3(2) . . ?
C6 C1 O1 124.1(3) . . ?
C6 C1 C2 121.3(3) . . ?
O1 C1 C2 114.6(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 O2 122.3(3) . . ?
C2 C3 O2 115.9(3) . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 C7 119.6(3) . . ?
C6 C5 C7 119.7(2) . . ?
C1 C6 C5 118.7(3) . . ?
C1 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
O3 C7 O4 123.2(3) . . ?
O3 C7 C5 118.1(3) . . ?
O4 C7 C5 118.7(3) . . ?
C9 C8 C13 121.0(3) . . ?
C9 C8 O1 119.8(3) . . ?
C13 C8 O1 119.0(3) . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 C14 123.8(3) . . ?
C9 C10 C14 116.5(3) . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 118.5(4) . . ?
C8 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
O5 C14 O6 124.1(4) . . ?
O5 C14 C10 123.6(4) . . ?
O6 C14 C10 112.3(3) . . ?
C16 C15 C20 121.3(3) . . ?
C16 C15 O2 115.6(3) . . ?
C20 C15 O2 122.6(3) . . ?
C15 C16 C17 118.8(3) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 119.0(3) . . ?
C18 C19 C21 120.5(2) . . ?
C20 C19 C21 120.5(2) . . ?
C15 C20 C19 119.3(2) . . ?
C15 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
O8 C21 O7 126.4(3) . . ?
O8 C21 C19 118.3(3) . . ?
O7 C21 C19 115.3(3) . . ?
N1 C22 C23 123.3(3) . . ?
N1 C22 H22 118.3 . . ?
C23 C22 H22 118.3 . . ?
C24 C23 C22 117.7(4) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
N1 C26 C25 120.3(3) . . ?
N1 C26 C27 115.5(2) . . ?
C25 C26 C27 124.2(3) . . ?
N2 C27 C28 121.3(3) . . ?
N2 C27 C26 115.9(3) . . ?
C28 C27 C26 122.8(3) . . ?
C29 C28 C27 118.9(3) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 119.0(4) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
N2 C31 C30 122.2(3) . . ?
N2 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?

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
C8 O1 C1 C6 10.3(5) . . . . ?
C8 O1 C1 C2 -170.9(3) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
O1 C1 C2 C3 -177.8(3) . . . . ?
C1 C2 C3 C4 2.0(4) . . . . ?
C1 C2 C3 O2 176.2(3) . . . . ?
C15 O2 C3 C4 -43.6(4) . . . . ?
C15 O2 C3 C2 142.2(3) . . . . ?
C2 C3 C4 C5 -2.6(4) . . . . ?
O2 C3 C4 C5 -176.5(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C3 C4 C5 C7 177.7(3) . . . . ?
O1 C1 C6 C5 175.4(3) . . . . ?
C2 C1 C6 C5 -3.3(4) . . . . ?
C4 C5 C6 C1 2.6(4) . . . . ?
C7 C5 C6 C1 -174.8(3) . . . . ?
Zn1 O3 C7 O4 1.2(4) . . . . ?
Zn1 O3 C7 C5 179.68(19) . . . . ?
C4 C5 C7 O3 149.5(3) . . . . ?
C6 C5 C7 O3 -33.0(4) . . . . ?
C4 C5 C7 O4 -31.9(4) . . . . ?
C6 C5 C7 O4 145.6(3) . . . . ?
C1 O1 C8 C9 77.4(4) . . . . ?
C1 O1 C8 C13 -107.7(4) . . . . ?
C13 C8 C9 C10 -0.9(6) . . . . ?
O1 C8 C9 C10 173.9(3) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C8 C9 C10 C14 -179.8(4) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C14 C10 C11 C12 -179.6(4) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C9 C8 C13 C12 1.1(6) . . . . ?
O1 C8 C13 C12 -173.7(3) . . . . ?
C11 C12 C13 C8 -0.5(6) . . . . ?
C11 C10 C14 O5 177.1(5) . . . . ?
C9 C10 C14 O5 -3.1(7) . . . . ?
C11 C10 C14 O6 -1.3(6) . . . . ?
C9 C10 C14 O6 178.6(4) . . . . ?
C3 O2 C15 C16 142.1(3) . . . . ?
C3 O2 C15 C20 -45.5(4) . . . . ?
C20 C15 C16 C17 -2.8(5) . . . . ?
O2 C15 C16 C17 169.7(3) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C16 C17 C18 C19 1.9(5) . . . . ?
C17 C18 C19 C20 -1.4(4) . . . . ?
C17 C18 C19 C21 -179.5(3) . . . . ?
C16 C15 C20 C19 3.2(5) . . . . ?
O2 C15 C20 C19 -168.7(3) . . . . ?
C18 C19 C20 C15 -1.1(4) . . . . ?
C21 C19 C20 C15 177.0(3) . . . . ?
Zn1 O7 C21 O8 3.9(6) 2_756 . . . ?
Zn1 O7 C21 C19 -175.3(2) 2_756 . . . ?
C18 C19 C21 O8 -169.3(3) . . . . ?
C20 C19 C21 O8 12.7(5) . . . . ?
C18 C19 C21 O7 9.9(4) . . . . ?
C20 C19 C21 O7 -168.1(3) . . . . ?
C26 N1 C22 C23 3.3(5) . . . . ?
Zn1 N1 C22 C23 -170.1(3) . . . . ?
N1 C22 C23 C24 -1.0(6) . . . . ?
C22 C23 C24 C25 -1.8(7) . . . . ?
C23 C24 C25 C26 2.3(7) . . . . ?
C22 N1 C26 C25 -2.7(5) . . . . ?
Zn1 N1 C26 C25 171.4(3) . . . . ?
C22 N1 C26 C27 -179.5(3) . . . . ?
Zn1 N1 C26 C27 -5.4(3) . . . . ?
C24 C25 C26 N1 0.0(6) . . . . ?
C24 C25 C26 C27 176.5(4) . . . . ?
C31 N2 C27 C28 -1.2(5) . . . . ?
Zn1 N2 C27 C28 -178.0(2) . . . . ?
C31 N2 C27 C26 177.4(3) . . . . ?
Zn1 N2 C27 C26 0.6(3) . . . . ?
N1 C26 C27 N2 3.3(4) . . . . ?
C25 C26 C27 N2 -173.4(3) . . . . ?
N1 C26 C27 C28 -178.2(3) . . . . ?
C25 C26 C27 C28 5.2(5) . . . . ?
N2 C27 C28 C29 0.5(5) . . . . ?
C26 C27 C28 C29 -177.9(3) . . . . ?
C27 C28 C29 C30 0.8(6) . . . . ?
C28 C29 C30 C31 -1.4(6) . . . . ?
C27 N2 C31 C30 0.6(5) . . . . ?
Zn1 N2 C31 C30 177.1(3) . . . . ?
C29 C30 C31 N2 0.7(6) . . . . ?

_refine_diff_density_max         0.546
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_ii-1_sq
_database_code_depnum_ccdc_archive 'CCDC 1955196'
loop_
_audit_author_name
_audit_author_address
'Yang  dong dong'
;ShanXiUniversity
China
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C54 H58 N4 Zn3 O24 [+ solvent = (C3 H7 N O),3( HCOOH),3(H2 O)]'
_chemical_formula_sum            'C60 H77 N5 O34 Zn3'
_chemical_formula_weight         1608.37

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

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

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

_cell_length_a                   26.833(3)
_cell_length_b                   16.3490(18)
_cell_length_c                   20.321(2)
_cell_angle_alpha                90
_cell_angle_beta                 130.554(3)
_cell_angle_gamma                90
_cell_volume                     6773.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      36.33

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             3336
_exptl_transmission_factor_min   0.6768
_exptl_transmission_factor_max   0.7474
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.153
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55947
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.918
_diffrn_reflns_theta_max         37.471
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             16814
_reflns_number_gt                11609
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.1740P)²+18.5406P] 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         16814
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.2794
_refine_ls_wR_factor_gt          0.2490
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.018
_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
Zn1 Zn 0.2500 0.2500 0.5000 0.01946(10) Uani 1 2 d S . P . .
Zn2 Zn 0.14370(2) 0.13102(2) 0.29695(2) 0.02280(10) Uani 1 1 d . . . . .
C1 C 0.34361(11) 0.17443(13) 0.39070(14) 0.0138(3) Uani 1 1 d . . . . .
C2 C 0.33079(11) 0.13100(14) 0.32225(16) 0.0160(4) Uani 1 1 d . . . . .
H2 H 0.2896 0.1049 0.2808 0.019 Uiso 1 1 calc R U . . .
C3 C 0.37855(12) 0.12610(14) 0.31495(15) 0.0160(4) Uani 1 1 d . . . . .
C4 C 0.44000(12) 0.16091(18) 0.37677(17) 0.0217(4) Uani 1 1 d . . . . .
H4 H 0.4729 0.1557 0.3721 0.026 Uiso 1 1 calc R U . . .
C5 C 0.45280(13) 0.20352(19) 0.44565(18) 0.0235(5) Uani 1 1 d . . . . .
H5 H 0.4950 0.2267 0.4889 0.028 Uiso 1 1 calc R U . . .
C6 C 0.40431(12) 0.21241(16) 0.45160(15) 0.0184(4) Uani 1 1 d . . . . .
H6 H 0.4125 0.2442 0.4969 0.022 Uiso 1 1 calc R U . . .
C7 C 0.29166(12) 0.18018(14) 0.39935(15) 0.0152(3) Uani 1 1 d . . . . .
C8 C 0.31136(11) 0.08608(14) 0.16637(15) 0.0160(4) Uani 1 1 d . . . . .
C9 C 0.27690(13) 0.15939(14) 0.13005(16) 0.0181(4) Uani 1 1 d . . . . .
H9 H 0.2919 0.2079 0.1637 0.022 Uiso 1 1 calc R U . . .
C10 C 0.22018(12) 0.15968(13) 0.04349(15) 0.0151(4) Uani 1 1 d . . . . .
C11 C 0.19854(12) 0.08988(13) -0.00743(15) 0.0146(3) Uani 1 1 d . . . . .
H11 H 0.1600 0.0914 -0.0668 0.018 Uiso 1 1 calc R U . . .
C12 C 0.23419(11) 0.01743(12) 0.02975(14) 0.0130(3) Uani 1 1 d . . . . .
C13 C 0.29052(11) 0.01507(13) 0.11728(15) 0.0145(3) Uani 1 1 d . . . . .
H13 H 0.3143 -0.0345 0.1429 0.017 Uiso 1 1 calc R U . . .
C14 C 0.21258(11) 0.06026(13) 0.47742(15) 0.0139(3) Uani 1 1 d . . . . .
C15 C 0.17736(13) 0.28448(13) 0.04895(16) 0.0165(4) Uani 1 1 d . . . . .
C16 C 0.16236(13) 0.25663(13) 0.09897(16) 0.0160(4) Uani 1 1 d . . . . .
H16 H 0.1574 0.1997 0.1029 0.019 Uiso 1 1 calc R U . . .
C17 C 0.15467(12) 0.31297(13) 0.14334(15) 0.0152(4) Uani 1 1 d . . . . .
C18 C 0.16062(16) 0.39662(14) 0.1357(2) 0.0230(5) Uani 1 1 d . . . . .
H18 H 0.1555 0.4351 0.1659 0.028 Uiso 1 1 calc R U . . .
C19 C 0.17409(18) 0.42338(15) 0.0838(2) 0.0272(6) Uani 1 1 d . . . . .
H19 H 0.1774 0.4803 0.0779 0.033 Uiso 1 1 calc R U . . .
C20 C 0.18287(16) 0.36721(14) 0.0402(2) 0.0232(5) Uani 1 1 d . . . . .
H20 H 0.1925 0.3855 0.0051 0.028 Uiso 1 1 calc R U . . .
C21 C 0.14292(12) 0.28227(14) 0.20247(15) 0.0159(4) Uani 1 1 d . . . . .
C22 C 0.15296(13) 0.00308(15) 0.19594(18) 0.0211(4) Uani 1 1 d . . . . .
H22 H 0.1598 0.0478 0.1728 0.025 Uiso 1 1 calc R U . . .
C23 C 0.1875(2) -0.0855(3) 0.1359(3) 0.0406(8) Uani 1 1 d . . . . .
H23A H 0.1912 -0.0330 0.1162 0.061 Uiso 1 1 calc R U . . .
H23B H 0.1553 -0.1200 0.0856 0.061 Uiso 1 1 calc R U . . .
H23C H 0.2302 -0.1129 0.1727 0.061 Uiso 1 1 calc R U . . .
C24 C 0.1607(2) -0.14041(19) 0.2236(3) 0.0384(8) Uani 1 1 d . . . . .
H24A H 0.1746 -0.1248 0.2800 0.058 Uiso 1 1 calc R U . . .
H24B H 0.1887 -0.1847 0.2315 0.058 Uiso 1 1 calc R U . . .
H24C H 0.1150 -0.1590 0.1855 0.058 Uiso 1 1 calc R U . . .
C25 C 0.01436(13) 0.32428(19) 0.34852(18) 0.0239(5) Uani 1 1 d . . . . .
H25 H -0.0249 0.3106 0.3375 0.029 Uiso 1 1 calc R U . . .
C26 C 0.09144(18) 0.4289(2) 0.3815(3) 0.0398(8) Uani 1 1 d . . . . .
H26A H 0.1054 0.3866 0.3623 0.060 Uiso 1 1 calc R U . . .
H26B H 0.1267 0.4391 0.4435 0.060 Uiso 1 1 calc R U . . .
H26C H 0.0816 0.4795 0.3491 0.060 Uiso 1 1 calc R U . . .
C27 C -0.0031(3) 0.4605(3) 0.3742(5) 0.0673(17) Uani 1 1 d . . . . .
H27A H -0.0449 0.4369 0.3525 0.101 Uiso 1 1 calc R U . . .
H27B H -0.0114 0.5094 0.3405 0.101 Uiso 1 1 calc R U . . .
H27C H 0.0230 0.4754 0.4353 0.101 Uiso 1 1 calc R U . . .
N1 N 0.16615(13) -0.07139(14) 0.18544(16) 0.0224(4) Uani 1 1 d . . . . .
N2 N 0.03243(13) 0.40111(17) 0.3659(2) 0.0298(5) Uani 1 1 d . . . . .
O1 O 0.24425(10) 0.13150(13) 0.35403(16) 0.0265(4) Uani 1 1 d . . . . .
O2 O 0.30039(10) 0.23261(12) 0.45157(13) 0.0202(3) Uani 1 1 d . . . . .
O3 O 0.36983(9) 0.08070(14) 0.25039(13) 0.0255(4) Uani 1 1 d . . . . .
O4 O 0.18507(11) 0.23084(11) 0.00297(13) 0.0223(4) Uani 1 1 d . . . . .
O5 O 0.16043(9) 0.05810(11) 0.39885(12) 0.0200(3) Uani 1 1 d . . . . .
O6 O 0.24826(10) 0.12156(10) 0.51611(13) 0.0208(3) Uani 1 1 d . . . . .
O7 O 0.12859(13) 0.20795(12) 0.19691(15) 0.0284(4) Uani 1 1 d . . . . .
O8 O 0.14825(11) 0.33323(12) 0.25316(13) 0.0212(3) Uani 1 1 d . . . . .
O9 O 0.15220(8) 0.24696(9) 0.36342(11) 0.0128(3) Uani 1 1 d . . . . .
H9A H 0.1530 0.2891 0.3407 0.019 Uiso 1 1 d R U . . .
H9B H 0.1332 0.2585 0.3823 0.019 Uiso 1 1 d R U . . .
O10 O 0.03729(10) 0.13129(13) 0.21735(16) 0.0265(4) Uani 1 1 d . . . . .
H10A H 0.0051 0.1438 0.1674 0.040 Uiso 1 1 d R U . . .
H10B H 0.0573 0.1741 0.2424 0.040 Uiso 1 1 d R U . . .
O11 O 0.13228(11) 0.01793(12) 0.23407(15) 0.0247(4) Uani 1 1 d . . . . .
O12 O 0.04321(10) 0.26762(13) 0.34497(13) 0.0222(3) 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
Zn1 O6 2.1305(17) . ?
Zn1 O6 2.1306(17) 7_556 ?
Zn1 O2 2.1467(18) . ?
Zn1 O2 2.1468(18) 7_556 ?
Zn1 O9 2.2631(17) 7_556 ?
Zn1 O9 2.2631(17) . ?
Zn2 O1 2.134(2) . ?
Zn2 O11 2.1530(19) . ?
Zn2 O5 2.1686(18) . ?
Zn2 O7 2.192(2) . ?
Zn2 O10 2.183(2) . ?
Zn2 O9 2.2514(16) . ?
C1 C2 1.391(3) . ?
C1 C6 1.396(3) . ?
C1 C7 1.517(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.388(3) . ?
C3 O3 1.389(3) . ?
C4 C5 1.392(4) . ?
C5 C6 1.390(4) . ?
C7 O1 1.256(3) . ?
C7 O2 1.262(3) . ?
C8 O3 1.379(3) . ?
C8 C13 1.389(3) . ?
C8 C9 1.396(3) . ?
C9 C10 1.389(3) . ?
C10 O4 1.382(3) . ?
C10 C11 1.389(3) . ?
C11 C12 1.396(3) . ?
C12 C13 1.398(3) . ?
C12 C14 1.510(3) 6 ?
C14 O6 1.249(3) . ?
C14 O5 1.266(3) . ?
C14 C12 1.510(3) 6_556 ?
C15 C20 1.385(3) . ?
C15 C16 1.391(3) . ?
C15 O4 1.391(3) . ?
C16 C17 1.395(3) . ?
C17 C18 1.397(3) . ?
C17 C21 1.512(3) . ?
C18 C19 1.389(4) . ?
C19 C20 1.398(4) . ?
C21 O7 1.257(3) . ?
C21 O8 1.259(3) . ?
C22 O11 1.235(3) . ?
C22 N1 1.324(3) . ?
C23 N1 1.464(4) . ?
C24 N1 1.430(4) . ?
C25 O12 1.239(4) . ?
C25 N2 1.310(4) . ?
C26 N2 1.470(4) . ?
C27 N2 1.444(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Zn1 O6 180.0 . 7_556 ?
O6 Zn1 O2 91.33(8) . . ?
O6 Zn1 O2 88.67(8) 7_556 . ?
O6 Zn1 O2 88.67(8) . 7_556 ?
O6 Zn1 O2 91.33(8) 7_556 7_556 ?
O2 Zn1 O2 180.00(5) . 7_556 ?
O6 Zn1 O9 87.54(7) . 7_556 ?
O6 Zn1 O9 92.46(7) 7_556 7_556 ?
O2 Zn1 O9 89.50(7) . 7_556 ?
O2 Zn1 O9 90.50(7) 7_556 7_556 ?
O6 Zn1 O9 92.46(7) . . ?
O6 Zn1 O9 87.54(7) 7_556 . ?
O2 Zn1 O9 90.50(7) . . ?
O2 Zn1 O9 89.50(7) 7_556 . ?
O9 Zn1 O9 180.0 7_556 . ?
O1 Zn2 O11 88.15(8) . . ?
O1 Zn2 O5 94.56(9) . . ?
O11 Zn2 O5 87.47(8) . . ?
O1 Zn2 O7 84.73(10) . . ?
O11 Zn2 O7 94.20(8) . . ?
O5 Zn2 O7 178.16(8) . . ?
O1 Zn2 O10 170.12(9) . . ?
O11 Zn2 O10 87.08(8) . . ?
O5 Zn2 O10 93.87(8) . . ?
O7 Zn2 O10 86.99(10) . . ?
O1 Zn2 O9 94.11(7) . . ?
O11 Zn2 O9 177.21(7) . . ?
O5 Zn2 O9 90.71(7) . . ?
O7 Zn2 O9 87.65(7) . . ?
O10 Zn2 O9 90.93(7) . . ?
C2 C1 C6 120.0(2) . . ?
C2 C1 C7 119.9(2) . . ?
C6 C1 C7 120.0(2) . . ?
C3 C2 C1 119.5(2) . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 O3 122.2(2) . . ?
C4 C3 O3 116.4(2) . . ?
C3 C4 C5 119.1(2) . . ?
C6 C5 C4 120.4(2) . . ?
C5 C6 C1 119.7(2) . . ?
O1 C7 O2 126.4(2) . . ?
O1 C7 C1 116.4(2) . . ?
O2 C7 C1 117.2(2) . . ?
O3 C8 C13 116.0(2) . . ?
O3 C8 C9 122.6(2) . . ?
C13 C8 C9 121.2(2) . . ?
C10 C9 C8 118.4(2) . . ?
O4 C10 C9 121.2(2) . . ?
O4 C10 C11 117.1(2) . . ?
C9 C10 C11 121.6(2) . . ?
C10 C11 C12 119.1(2) . . ?
C13 C12 C11 120.37(19) . . ?
C13 C12 C14 118.39(19) . 6 ?
C11 C12 C14 121.2(2) . 6 ?
C8 C13 C12 119.2(2) . . ?
O6 C14 O5 125.6(2) . . ?
O6 C14 C12 116.4(2) . 6_556 ?
O5 C14 C12 117.93(19) . 6_556 ?
C20 C15 C16 121.3(2) . . ?
C20 C15 O4 117.0(2) . . ?
C16 C15 O4 121.6(2) . . ?
C15 C16 C17 119.40(19) . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 C21 119.28(19) . . ?
C18 C17 C21 120.8(2) . . ?
C19 C18 C17 119.9(2) . . ?
C18 C19 C20 120.5(2) . . ?
C15 C20 C19 119.0(2) . . ?
O7 C21 O8 125.4(2) . . ?
O7 C21 C17 117.3(2) . . ?
O8 C21 C17 117.3(2) . . ?
O11 C22 N1 123.9(3) . . ?
O12 C25 N2 126.7(3) . . ?
C22 N1 C24 120.4(3) . . ?
C22 N1 C23 121.4(3) . . ?
C24 N1 C23 118.2(3) . . ?
C25 N2 C27 121.3(3) . . ?
C25 N2 C26 120.8(3) . . ?
C27 N2 C26 117.8(3) . . ?
C7 O1 Zn2 136.13(17) . . ?
C7 O2 Zn1 130.36(16) . . ?
C8 O3 C3 119.53(18) . . ?
C10 O4 C15 118.15(19) . . ?
C14 O5 Zn2 124.17(15) . . ?
C14 O6 Zn1 141.12(17) . . ?
C21 O7 Zn2 127.57(17) . . ?
Zn2 O9 Zn1 109.79(7) . . ?
C22 O11 Zn2 126.32(18) . . ?

_refine_diff_density_max         1.619
_refine_diff_density_min         -1.893
_refine_diff_density_rms         0.195




####################################################################### 
# 
# 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_l80+z19
_database_code_depnum_ccdc_archive 'CCDC 1955195'
loop_
_audit_author_name
_audit_author_address
'Yang  dong dong'
;ShanXiUniversity
China
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C105 H83 N21 Ni3 O19'
_chemical_formula_weight         2119.05

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                   13.4660(6)
_cell_length_b                   13.6070(6)
_cell_length_c                   13.7158(6)
_cell_angle_alpha                97.812(2)
_cell_angle_beta                 103.166(2)
_cell_angle_gamma                94.058(2)
_cell_volume                     2410.88(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      33.71

_exptl_crystal_description       blocck
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   0.6817
_exptl_transmission_factor_max   0.7466
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.664
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABAS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51719
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.039
_diffrn_reflns_theta_max         33.791
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             19067
_reflns_number_gt                12869
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0619P)²+2.1319P] 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         19067
_refine_ls_number_parameters     691
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1517
_refine_ls_wR_factor_gt          0.1301
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.37319(2) 0.26849(2) 0.18176(2) 0.02104(6) Uani 1 1 d . . . . .
Ni2 Ni 0.0000 0.0000 -0.5000 0.02156(8) Uani 1 2 d S . P . .
C1 C 0.16129(16) 0.15254(15) 0.21662(15) 0.0252(4) Uani 1 1 d . . . . .
C2 C 0.05098(17) 0.13772(15) 0.15421(15) 0.0270(4) Uani 1 1 d . . . . .
C3 C -0.0228(2) 0.07484(18) 0.17882(18) 0.0380(5) Uani 1 1 d . . . . .
H3 H -0.0040 0.0384 0.2316 0.046 Uiso 1 1 calc R U . . .
C4 C -0.1241(2) 0.0666(2) 0.1247(2) 0.0474(7) Uani 1 1 d . . . . .
H4 H -0.1733 0.0265 0.1432 0.057 Uiso 1 1 calc R U . . .
C5 C -0.1531(2) 0.1169(2) 0.04392(19) 0.0416(6) Uani 1 1 d . . . . .
H5 H -0.2213 0.1110 0.0079 0.050 Uiso 1 1 calc R U . . .
C6 C -0.07904(17) 0.17657(17) 0.01711(15) 0.0297(4) Uani 1 1 d . . . . .
C7 C 0.02213(17) 0.18878(16) 0.07172(15) 0.0284(4) Uani 1 1 d . . . . .
H7 H 0.0706 0.2305 0.0539 0.034 Uiso 1 1 calc R U . . .
C8 C -0.05046(16) 0.26487(18) -0.11553(16) 0.0304(4) Uani 1 1 d . . . . .
C9 C -0.03676(18) 0.20937(16) -0.20308(17) 0.0311(4) Uani 1 1 d . . . . .
H9 H -0.0640 0.1429 -0.2220 0.037 Uiso 1 1 calc R U . . .
C10 C -0.00843(18) 0.36207(19) -0.08418(17) 0.0343(5) Uani 1 1 d . . . . .
H10 H -0.0174 0.3979 -0.0246 0.041 Uiso 1 1 calc R U . . .
C11 C 0.04792(17) 0.40605(17) -0.14317(17) 0.0319(5) Uani 1 1 d . . . . .
C12 C 0.06070(17) 0.35423(16) -0.23261(16) 0.0295(4) Uani 1 1 d . . . . .
H12 H 0.0968 0.3850 -0.2725 0.035 Uiso 1 1 calc R U . . .
C13 C 0.01840(17) 0.25463(16) -0.26206(16) 0.0280(4) Uani 1 1 d . . . . .
C14 C 0.03016(19) 0.19726(17) -0.36035(17) 0.0339(5) Uani 1 1 d . . . . .
C15 C 0.1429(2) 0.55742(18) -0.1585(2) 0.0410(6) Uani 1 1 d . . . . .
C16 C 0.24784(19) 0.55672(17) -0.13507(18) 0.0336(5) Uani 1 1 d . . . . .
H16 H 0.2786 0.5150 -0.0914 0.040 Uiso 1 1 calc R U . . .
C17 C 0.30811(18) 0.61887(16) -0.17712(16) 0.0300(4) Uani 1 1 d . . . . .
C18 C 0.2596(2) 0.6786(2) -0.2436(2) 0.0431(6) Uani 1 1 d . . . . .
H18 H 0.2986 0.7198 -0.2727 0.052 Uiso 1 1 calc R U . . .
C19 C 0.1540(2) 0.6778(3) -0.2672(3) 0.0583(8) Uani 1 1 d . . . . .
H19 H 0.1226 0.7182 -0.3120 0.070 Uiso 1 1 calc R U . . .
C20 C 0.0949(2) 0.6171(2) -0.2241(3) 0.0553(8) Uani 1 1 d . . . . .
H20 H 0.0239 0.6166 -0.2393 0.066 Uiso 1 1 calc R U . . .
C21 C 0.42377(17) 0.62157(15) -0.14571(15) 0.0273(4) Uani 1 1 d . . . . .
C22 C -0.19210(18) 0.0747(2) -0.62454(19) 0.0395(5) Uani 1 1 d . . . . .
H22 H -0.1592 0.0935 -0.6729 0.047 Uiso 1 1 calc R U . . .
C23 C -0.29293(19) 0.0772(2) -0.6290(2) 0.0448(6) Uani 1 1 d . . . . .
H23 H -0.3418 0.0971 -0.6801 0.054 Uiso 1 1 calc R U . . .
C24 C -0.21748(15) 0.02295(17) -0.49018(16) 0.0283(4) Uani 1 1 d . . . . .
H24 H -0.2069 -0.0007 -0.4285 0.034 Uiso 1 1 calc R U . . .
C25 C -0.40558(15) 0.02291(17) -0.51976(16) 0.0274(4) Uani 1 1 d . . . . .
C26 C -0.48980(16) 0.06751(18) -0.56549(17) 0.0316(4) Uani 1 1 d . . . . .
H26 H -0.4828 0.1129 -0.6091 0.038 Uiso 1 1 calc R U . . .
C27 C -0.41586(16) -0.04412(18) -0.45408(18) 0.0326(5) Uani 1 1 d . . . . .
H27 H -0.3591 -0.0734 -0.4231 0.039 Uiso 1 1 calc R U . . .
C28 C 0.50732(19) 0.09593(17) 0.14153(18) 0.0338(5) Uani 1 1 d . . . . .
H28 H 0.5567 0.1385 0.1262 0.041 Uiso 1 1 calc R U . . .
C29 C 0.37287(18) 0.04296(15) 0.18653(17) 0.0295(4) Uani 1 1 d . . . . .
H29 H 0.3119 0.0408 0.2076 0.035 Uiso 1 1 calc R U . . .
C30 C 0.5078(2) -0.00444(17) 0.1357(2) 0.0367(5) Uani 1 1 d . . . . .
H30 H 0.5563 -0.0428 0.1158 0.044 Uiso 1 1 calc R U . . .
C31 C 0.38910(18) -0.13890(15) 0.17098(17) 0.0294(4) Uani 1 1 d . . . . .
C32 C 0.4046(2) -0.21514(16) 0.10010(17) 0.0346(5) Uani 1 1 d . . . . .
H32 H 0.4356 -0.2008 0.0489 0.042 Uiso 1 1 calc R U . . .
C33 C 0.3735(2) -0.31293(16) 0.10598(17) 0.0348(5) Uani 1 1 d . . . . .
H33 H 0.3834 -0.3647 0.0585 0.042 Uiso 1 1 calc R U . . .
C34 C 0.32775(18) -0.33339(15) 0.18275(17) 0.0303(4) Uani 1 1 d . . . . .
C35 C 0.3117(2) -0.25705(17) 0.25355(19) 0.0378(5) Uani 1 1 d . . . . .
H35 H 0.2804 -0.2712 0.3047 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3428(2) -0.15949(16) 0.24704(19) 0.0388(5) Uani 1 1 d . . . . .
H36 H 0.3325 -0.1076 0.2941 0.047 Uiso 1 1 calc R U . . .
C37 C 0.35047(18) -0.51267(15) 0.16434(17) 0.0295(4) Uani 1 1 d . . . . .
H37 H 0.4053 -0.5085 0.1338 0.035 Uiso 1 1 calc R U . . .
C38 C 0.2239(2) -0.47039(19) 0.2322(3) 0.0499(7) Uani 1 1 d . . . . .
H38 H 0.1764 -0.4342 0.2570 0.060 Uiso 1 1 calc R U . . .
C39 C 0.2319(2) -0.56951(19) 0.2295(2) 0.0482(7) Uani 1 1 d . . . . .
H39 H 0.1897 -0.6134 0.2526 0.058 Uiso 1 1 calc R U . . .
C40 C 0.36471(17) 0.28469(16) 0.40533(14) 0.0288(4) Uani 1 1 d . . . . .
H40 H 0.2977 0.2541 0.3867 0.035 Uiso 1 1 calc R U . . .
C41 C 0.5138(2) 0.3454(2) 0.39906(17) 0.0427(6) Uani 1 1 d . . . . .
H41 H 0.5694 0.3651 0.3739 0.051 Uiso 1 1 calc R U . . .
C42 C 0.5122(2) 0.3582(2) 0.49864(18) 0.0459(7) Uani 1 1 d . . . . .
H42 H 0.5654 0.3869 0.5533 0.055 Uiso 1 1 calc R U . . .
C43 C 0.38162(17) 0.30717(16) 0.59130(14) 0.0280(4) Uani 1 1 d . . . . .
C44 C 0.4176(2) 0.37462(17) 0.67985(16) 0.0367(5) Uani 1 1 d . . . . .
H44 H 0.4599 0.4318 0.6802 0.044 Uiso 1 1 calc R U . . .
C45 C 0.3903(2) 0.35665(17) 0.76816(15) 0.0344(5) Uani 1 1 d . . . . .
H45 H 0.4142 0.4019 0.8277 0.041 Uiso 1 1 calc R U . . .
C46 C 0.3138(2) 0.22607(19) 0.58977(16) 0.0396(6) Uani 1 1 d . . . . .
H46 H 0.2859 0.1833 0.5292 0.048 Uiso 1 1 calc R U . . .
C47 C 0.2868(2) 0.20771(19) 0.67773(16) 0.0384(6) Uani 1 1 d . . . . .
H47 H 0.2412 0.1526 0.6763 0.046 Uiso 1 1 calc R U . . .
C48 C 0.32770(16) 0.27153(15) 0.76751(14) 0.0258(4) Uani 1 1 d . . . . .
C49 C 0.35773(17) 0.28818(16) 0.95571(14) 0.0274(4) Uani 1 1 d . . . . .
H49 H 0.4097 0.3407 0.9718 0.033 Uiso 1 1 calc R U . . .
C50 C 0.23538(18) 0.17293(17) 0.86777(16) 0.0329(5) Uani 1 1 d . . . . .
H50 H 0.1886 0.1320 0.8149 0.039 Uiso 1 1 calc R U . . .
C51 C 0.24774(19) 0.17089(17) 0.96825(16) 0.0336(5) Uani 1 1 d . . . . .
H51 H 0.2100 0.1272 0.9962 0.040 Uiso 1 1 calc R U . . .
C52 C 0.1623(7) 0.6409(10) 0.4624(7) 0.079(3) Uani 0.5 1 d . . P . .
H52 H 0.1226 0.6782 0.4766 0.095 Uiso 0.5 1 d R U P . .
C53 C 0.2113(12) 0.4757(11) 0.5200(11) 0.166(7) Uani 0.5 1 d . . P . .
H53A H 0.2569 0.5079 0.5001 0.249 Uiso 0.5 1 d R U P . .
H53B H 0.1897 0.4118 0.4782 0.249 Uiso 0.5 1 d R U P . .
H53C H 0.2152 0.4691 0.5895 0.249 Uiso 0.5 1 d R U P . .
C54 C 0.0232(16) 0.5213(16) 0.4982(18) 0.151(6) Uani 0.5 1 d . U P . .
H54A H 0.0393 0.5065 0.5609 0.226 Uiso 0.5 1 d R U P . .
H54C H 0.0175 0.5877 0.4841 0.226 Uiso 0.5 1 d R U P . .
H54B H 0.0266 0.5032 0.4200 0.226 Uiso 0.5 1 d R U P . .
N1 N 0.42310(14) 0.12513(12) 0.17352(13) 0.0265(3) Uani 1 1 d . . . . .
N2 N 0.42193(15) -0.03796(13) 0.16513(14) 0.0305(4) Uani 1 1 d . . . . .
N3 N 0.30013(16) -0.43449(13) 0.19077(15) 0.0316(4) Uani 1 1 d . . . . .
N4 N 0.31169(15) -0.59537(13) 0.18745(14) 0.0288(4) Uani 1 1 d . . . . .
N5 N 0.42122(15) 0.29911(13) 0.34100(12) 0.0271(3) Uani 1 1 d . . . . .
N6 N 0.41629(15) 0.32005(15) 0.50234(12) 0.0307(4) Uani 1 1 d . . . . .
N7 N 0.30630(14) 0.24809(13) 0.85965(12) 0.0265(3) Uani 1 1 d . . . . .
N8 N 0.32452(14) 0.24316(13) 1.02297(12) 0.0260(3) Uani 1 1 d . . . . .
N9 N -0.14533(13) 0.04008(14) -0.53795(14) 0.0281(4) Uani 1 1 d . . . . .
N10 N -0.30916(13) 0.04422(15) -0.54255(14) 0.0299(4) Uani 1 1 d . . . . .
N11 N 0.1325(8) 0.5480(10) 0.4870(6) 0.123(4) Uani 0.5 1 d . . P . .
O1 O 0.22439(12) 0.20288(12) 0.18384(12) 0.0309(3) Uani 1 1 d . . . . .
O2 O 0.18235(13) 0.11389(14) 0.29653(13) 0.0388(4) Uani 1 1 d . . . . .
O3 O -0.11702(13) 0.22381(15) -0.06455(13) 0.0416(4) Uani 1 1 d . . . . .
O4 O 0.08532(16) 0.50397(14) -0.10640(16) 0.0545(6) Uani 1 1 d . . . . .
O5 O 0.02679(13) 0.10381(11) -0.36656(12) 0.0316(3) Uani 1 1 d . . . . .
O6 O 0.0423(2) 0.24684(15) -0.42769(15) 0.0688(8) Uani 1 1 d . . . . .
O7 O 0.04453(13) 0.11058(12) -0.57800(12) 0.0332(3) Uani 1 1 d . . . . .
H7A H 0.0617 0.1635 -0.5391 0.050 Uiso 1 1 d R U . . .
H7B H 0.0860 0.1120 -0.6247 0.050 Uiso 1 1 d R U . . .
O8 O 0.46008(13) 0.56700(12) -0.08336(12) 0.0353(4) Uani 1 1 d . . . . .
O9 O 0.47481(13) 0.68048(12) -0.18453(12) 0.0337(3) Uani 1 1 d . . . . .
O10 O 0.2275(8) 0.6687(8) 0.4599(5) 0.135(4) Uani 0.5 1 d . . 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 N4 2.0810(18) 1_565 ?
Ni1 N8 2.0989(16) 1_554 ?
Ni1 O9 2.1047(16) 2_665 ?
Ni1 N1 2.1047(17) . ?
Ni1 N5 2.1054(16) . ?
Ni1 O1 2.1430(15) . ?
Ni2 N9 2.0402(18) 2_554 ?
Ni2 N9 2.0402(18) . ?
Ni2 O7 2.0905(15) . ?
Ni2 O7 2.0905(15) 2_554 ?
Ni2 O5 2.0975(15) . ?
Ni2 O5 2.0975(15) 2_554 ?
C1 O1 1.253(2) . ?
C1 O2 1.263(2) . ?
C1 C2 1.520(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.402(3) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9300 . ?
C6 O3 1.382(3) . ?
C6 C7 1.383(3) . ?
C7 H7 0.9300 . ?
C8 C10 1.372(3) . ?
C8 C9 1.386(3) . ?
C8 O3 1.388(2) . ?
C9 C13 1.389(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(3) . ?
C10 H10 0.9300 . ?
C11 O4 1.375(3) . ?
C11 C12 1.382(3) . ?
C12 C13 1.401(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.510(3) . ?
C14 O6 1.248(3) . ?
C14 O5 1.260(3) . ?
C15 C20 1.376(5) . ?
C15 C16 1.377(4) . ?
C15 O4 1.398(3) . ?
C16 C17 1.398(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(4) . ?
C17 C21 1.515(3) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O8 1.247(3) . ?
C21 O9 1.266(2) . ?
C22 C23 1.348(3) . ?
C22 N9 1.372(3) . ?
C22 H22 0.9300 . ?
C23 N10 1.380(3) . ?
C23 H23 0.9300 . ?
C24 N9 1.314(2) . ?
C24 N10 1.352(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(3) . ?
C25 C27 1.387(3) . ?
C25 N10 1.423(3) . ?
C26 C27 1.381(3) 2_454 ?
C26 H26 0.9300 . ?
C27 C26 1.381(3) 2_454 ?
C27 H27 0.9300 . ?
C28 C30 1.358(3) . ?
C28 N1 1.371(3) . ?
C28 H28 0.9300 . ?
C29 N1 1.320(3) . ?
C29 N2 1.356(3) . ?
C29 H29 0.9300 . ?
C30 N2 1.377(3) . ?
C30 H30 0.9300 . ?
C31 C36 1.381(3) . ?
C31 C32 1.383(3) . ?
C31 N2 1.431(3) . ?
C32 C33 1.385(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.385(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.386(3) . ?
C34 N3 1.425(3) . ?
C35 C36 1.384(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 N4 1.315(3) . ?
C37 N3 1.353(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.357(4) . ?
C38 N3 1.373(3) . ?
C38 H38 0.9300 . ?
C39 N4 1.375(3) . ?
C39 H39 0.9300 . ?
C40 N5 1.315(3) . ?
C40 N6 1.357(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.359(3) . ?
C41 N5 1.373(3) . ?
C41 H41 0.9300 . ?
C42 N6 1.372(3) . ?
C42 H42 0.9300 . ?
C43 C46 1.377(3) . ?
C43 C44 1.385(3) . ?
C43 N6 1.430(2) . ?
C44 C45 1.390(3) . ?
C44 H44 0.9300 . ?
C45 C48 1.381(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.385(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.381(3) . ?
C47 H47 0.9300 . ?
C48 N7 1.430(2) . ?
C49 N8 1.315(2) . ?
C49 N7 1.360(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.354(3) . ?
C50 N7 1.383(3) . ?
C50 H50 0.9300 . ?
C51 N8 1.379(3) . ?
C51 H51 0.9300 . ?
C52 O10 0.940(11) . ?
C52 N11 1.407(15) . ?
C52 H52 0.8003 . ?
C53 N11 1.533(14) . ?
C53 H53A 0.8458 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C54 0.84(3) 2_566 ?
C54 N11 1.54(2) . ?
C54 H54A 0.8929 . ?
C54 H54C 0.9536 . ?
C54 H54B 1.0786 . ?
N4 Ni1 2.0811(18) 1_545 ?
N8 Ni1 2.0989(16) 1_556 ?
O7 H7A 0.8200 . ?
O7 H7B 0.9416 . ?
O9 Ni1 2.1046(16) 2_665 ?

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
N4 Ni1 N8 90.62(7) 1_565 1_554 ?
N4 Ni1 O9 98.93(7) 1_565 2_665 ?
N8 Ni1 O9 94.58(7) 1_554 2_665 ?
N4 Ni1 N1 175.33(7) 1_565 . ?
N8 Ni1 N1 88.21(7) 1_554 . ?
O9 Ni1 N1 85.68(7) 2_665 . ?
N4 Ni1 N5 87.49(7) 1_565 . ?
N8 Ni1 N5 178.03(7) 1_554 . ?
O9 Ni1 N5 85.19(7) 2_665 . ?
N1 Ni1 N5 93.72(7) . . ?
N4 Ni1 O1 86.64(7) 1_565 . ?
N8 Ni1 O1 87.25(6) 1_554 . ?
O9 Ni1 O1 174.11(6) 2_665 . ?
N1 Ni1 O1 88.79(7) . . ?
N5 Ni1 O1 93.17(6) . . ?
N9 Ni2 N9 180.0 2_554 . ?
N9 Ni2 O7 92.27(7) 2_554 . ?
N9 Ni2 O7 87.73(7) . . ?
N9 Ni2 O7 87.73(7) 2_554 2_554 ?
N9 Ni2 O7 92.27(7) . 2_554 ?
O7 Ni2 O7 180.0 . 2_554 ?
N9 Ni2 O5 91.56(7) 2_554 . ?
N9 Ni2 O5 88.44(7) . . ?
O7 Ni2 O5 90.60(6) . . ?
O7 Ni2 O5 89.40(6) 2_554 . ?
N9 Ni2 O5 88.44(7) 2_554 2_554 ?
N9 Ni2 O5 91.55(7) . 2_554 ?
O7 Ni2 O5 89.40(6) . 2_554 ?
O7 Ni2 O5 90.60(6) 2_554 2_554 ?
O5 Ni2 O5 180.0 . 2_554 ?
O1 C1 O2 125.2(2) . . ?
O1 C1 C2 116.52(18) . . ?
O2 C1 C2 118.29(17) . . ?
C3 C2 C7 119.3(2) . . ?
C3 C2 C1 120.78(19) . . ?
C7 C2 C1 119.95(17) . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
O3 C6 C7 124.76(19) . . ?
O3 C6 C5 113.8(2) . . ?
C7 C6 C5 121.3(2) . . ?
C6 C7 C2 119.38(19) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
C10 C8 C9 121.76(19) . . ?
C10 C8 O3 119.4(2) . . ?
C9 C8 O3 118.5(2) . . ?
C8 C9 C13 118.9(2) . . ?
C8 C9 H9 120.6 . . ?
C13 C9 H9 120.6 . . ?
C8 C10 C11 118.8(2) . . ?
C8 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
O4 C11 C12 124.32(19) . . ?
O4 C11 C10 114.39(19) . . ?
C12 C11 C10 121.3(2) . . ?
C11 C12 C13 118.83(19) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C9 C13 C12 120.47(19) . . ?
C9 C13 C14 119.90(19) . . ?
C12 C13 C14 119.60(18) . . ?
O6 C14 O5 126.2(2) . . ?
O6 C14 C13 117.0(2) . . ?
O5 C14 C13 116.85(19) . . ?
C20 C15 C16 121.6(2) . . ?
C20 C15 O4 119.3(3) . . ?
C16 C15 O4 118.8(3) . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 118.5(2) . . ?
C18 C17 C21 122.33(19) . . ?
C16 C17 C21 119.1(2) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 118.9(3) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
O8 C21 O9 126.0(2) . . ?
O8 C21 C17 117.46(18) . . ?
O9 C21 C17 116.6(2) . . ?
C23 C22 N9 109.7(2) . . ?
C23 C22 H22 125.1 . . ?
N9 C22 H22 125.1 . . ?
C22 C23 N10 106.3(2) . . ?
C22 C23 H23 126.9 . . ?
N10 C23 H23 126.9 . . ?
N9 C24 N10 111.04(19) . . ?
N9 C24 H24 124.5 . . ?
N10 C24 H24 124.5 . . ?
C26 C25 C27 120.19(18) . . ?
C26 C25 N10 119.69(18) . . ?
C27 C25 N10 120.10(18) . . ?
C27 C26 C25 119.6(2) 2_454 . ?
C27 C26 H26 120.2 2_454 . ?
C25 C26 H26 120.2 . . ?
C26 C27 C25 120.20(19) 2_454 . ?
C26 C27 H27 119.9 2_454 . ?
C25 C27 H27 119.9 . . ?
C30 C28 N1 109.8(2) . . ?
C30 C28 H28 125.1 . . ?
N1 C28 H28 125.1 . . ?
N1 C29 N2 111.01(19) . . ?
N1 C29 H29 124.5 . . ?
N2 C29 H29 124.5 . . ?
C28 C30 N2 106.1(2) . . ?
C28 C30 H30 126.9 . . ?
N2 C30 H30 126.9 . . ?
C36 C31 C32 120.6(2) . . ?
C36 C31 N2 120.03(19) . . ?
C32 C31 N2 119.36(19) . . ?
C31 C32 C33 119.5(2) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.8(2) . . ?
C33 C34 N3 119.33(19) . . ?
C35 C34 N3 119.8(2) . . ?
C36 C35 C34 119.0(2) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C31 C36 C35 120.3(2) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
N4 C37 N3 111.12(19) . . ?
N4 C37 H37 124.4 . . ?
N3 C37 H37 124.4 . . ?
C39 C38 N3 105.9(2) . . ?
C39 C38 H38 127.0 . . ?
N3 C38 H38 127.0 . . ?
C38 C39 N4 109.8(2) . . ?
C38 C39 H39 125.1 . . ?
N4 C39 H39 125.1 . . ?
N5 C40 N6 111.55(19) . . ?
N5 C40 H40 124.2 . . ?
N6 C40 H40 124.2 . . ?
C42 C41 N5 109.9(2) . . ?
C42 C41 H41 125.0 . . ?
N5 C41 H41 125.0 . . ?
C41 C42 N6 106.2(2) . . ?
C41 C42 H42 126.9 . . ?
N6 C42 H42 126.9 . . ?
C46 C43 C44 119.67(18) . . ?
C46 C43 N6 119.89(18) . . ?
C44 C43 N6 120.42(19) . . ?
C43 C44 C45 119.85(19) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C48 C45 C44 119.98(19) . . ?
C48 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C43 C46 C47 120.5(2) . . ?
C43 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 119.8(2) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C45 119.94(18) . . ?
C47 C48 N7 119.66(18) . . ?
C45 C48 N7 120.39(17) . . ?
N8 C49 N7 111.28(18) . . ?
N8 C49 H49 124.4 . . ?
N7 C49 H49 124.4 . . ?
C51 C50 N7 106.15(19) . . ?
C51 C50 H50 126.9 . . ?
N7 C50 H50 126.9 . . ?
C50 C51 N8 109.88(18) . . ?
C50 C51 H51 125.1 . . ?
N8 C51 H51 125.1 . . ?
O10 C52 N11 129.8(13) . . ?
O10 C52 H52 117.9 . . ?
N11 C52 H52 106.8 . . ?
N11 C53 H53A 92.0 . . ?
N11 C53 H53B 109.0 . . ?
H53A C53 H53B 111.1 . . ?
N11 C53 H53C 109.2 . . ?
H53A C53 H53C 124.1 . . ?
H53B C53 H53C 109.5 . . ?
C54 C54 N11 150(5) 2_566 . ?
C54 C54 H54A 73.4 2_566 . ?
N11 C54 H54A 98.3 . . ?
C54 C54 H54C 128.6 2_566 . ?
N11 C54 H54C 80.4 . . ?
H54A C54 H54C 123.2 . . ?
C54 C54 H54B 101.8 2_566 . ?
N11 C54 H54B 69.7 . . ?
H54A C54 H54B 147.8 . . ?
H54C C54 H54B 85.3 . . ?
C29 N1 C28 106.08(18) . . ?
C29 N1 Ni1 126.48(15) . . ?
C28 N1 Ni1 126.99(14) . . ?
C29 N2 C30 106.97(18) . . ?
C29 N2 C31 126.05(19) . . ?
C30 N2 C31 126.97(19) . . ?
C37 N3 C38 107.23(18) . . ?
C37 N3 C34 125.14(19) . . ?
C38 N3 C34 127.49(19) . . ?
C37 N4 C39 105.87(19) . . ?
C37 N4 Ni1 126.40(15) . 1_545 ?
C39 N4 Ni1 127.13(15) . 1_545 ?
C40 N5 C41 105.60(17) . . ?
C40 N5 Ni1 126.37(15) . . ?
C41 N5 Ni1 127.82(14) . . ?
C40 N6 C42 106.73(17) . . ?
C40 N6 C43 125.97(18) . . ?
C42 N6 C43 126.78(19) . . ?
C49 N7 C50 106.75(16) . . ?
C49 N7 C48 126.95(17) . . ?
C50 N7 C48 126.02(17) . . ?
C49 N8 C51 105.94(16) . . ?
C49 N8 Ni1 129.80(14) . 1_556 ?
C51 N8 Ni1 124.26(13) . 1_556 ?
C24 N9 C22 106.18(18) . . ?
C24 N9 Ni2 125.32(15) . . ?
C22 N9 Ni2 127.77(14) . . ?
C24 N10 C23 106.80(18) . . ?
C24 N10 C25 126.01(18) . . ?
C23 N10 C25 126.62(19) . . ?
C52 N11 C53 121.3(11) . . ?
C52 N11 C54 121.5(13) . . ?
C53 N11 C54 116.5(15) . . ?
C1 O1 Ni1 155.58(15) . . ?
C6 O3 C8 119.92(18) . . ?
C11 O4 C15 120.40(17) . . ?
C14 O5 Ni2 126.53(15) . . ?
Ni2 O7 H7A 109.6 . . ?
Ni2 O7 H7B 133.1 . . ?
H7A O7 H7B 105.1 . . ?
C21 O9 Ni1 141.37(16) . 2_665 ?

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
O1 C1 C2 C3 173.6(2) . . . . ?
O2 C1 C2 C3 -6.4(3) . . . . ?
O1 C1 C2 C7 -7.3(3) . . . . ?
O2 C1 C2 C7 172.6(2) . . . . ?
C7 C2 C3 C4 -2.7(4) . . . . ?
C1 C2 C3 C4 176.3(2) . . . . ?
C2 C3 C4 C5 2.4(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 O3 -179.6(2) . . . . ?
C4 C5 C6 C7 -2.1(4) . . . . ?
O3 C6 C7 C2 179.0(2) . . . . ?
C5 C6 C7 C2 1.7(3) . . . . ?
C3 C2 C7 C6 0.7(3) . . . . ?
C1 C2 C7 C6 -178.39(19) . . . . ?
C10 C8 C9 C13 -2.0(4) . . . . ?
O3 C8 C9 C13 171.3(2) . . . . ?
C9 C8 C10 C11 1.1(4) . . . . ?
O3 C8 C10 C11 -172.2(2) . . . . ?
C8 C10 C11 O4 178.9(2) . . . . ?
C8 C10 C11 C12 1.0(4) . . . . ?
O4 C11 C12 C13 -179.7(2) . . . . ?
C10 C11 C12 C13 -2.0(4) . . . . ?
C8 C9 C13 C12 1.0(3) . . . . ?
C8 C9 C13 C14 -177.1(2) . . . . ?
C11 C12 C13 C9 1.0(4) . . . . ?
C11 C12 C13 C14 179.1(2) . . . . ?
C9 C13 C14 O6 152.4(3) . . . . ?
C12 C13 C14 O6 -25.7(4) . . . . ?
C9 C13 C14 O5 -27.6(3) . . . . ?
C12 C13 C14 O5 154.3(2) . . . . ?
C20 C15 C16 C17 1.0(4) . . . . ?
O4 C15 C16 C17 -172.36(19) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C15 C16 C17 C21 176.44(19) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C21 C17 C18 C19 -177.0(3) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C16 C15 C20 C19 -0.1(4) . . . . ?
O4 C15 C20 C19 173.2(3) . . . . ?
C18 C19 C20 C15 -0.5(5) . . . . ?
C18 C17 C21 O8 178.0(2) . . . . ?
C16 C17 C21 O8 0.4(3) . . . . ?
C18 C17 C21 O9 -1.0(3) . . . . ?
C16 C17 C21 O9 -178.69(19) . . . . ?
N9 C22 C23 N10 0.6(3) . . . . ?
C27 C25 C26 C27 -0.6(4) . . . 2_454 ?
N10 C25 C26 C27 177.8(2) . . . 2_454 ?
C26 C25 C27 C26 0.6(4) . . . 2_454 ?
N10 C25 C27 C26 -177.8(2) . . . 2_454 ?
N1 C28 C30 N2 -0.2(3) . . . . ?
C36 C31 C32 C33 -0.2(4) . . . . ?
N2 C31 C32 C33 179.6(2) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C32 C33 C34 N3 -177.3(2) . . . . ?
C33 C34 C35 C36 -0.5(4) . . . . ?
N3 C34 C35 C36 177.4(2) . . . . ?
C32 C31 C36 C35 0.3(4) . . . . ?
N2 C31 C36 C35 -179.5(2) . . . . ?
C34 C35 C36 C31 0.0(4) . . . . ?
N3 C38 C39 N4 0.1(4) . . . . ?
N5 C41 C42 N6 -0.7(4) . . . . ?
C46 C43 C44 C45 4.2(4) . . . . ?
N6 C43 C44 C45 -174.4(2) . . . . ?
C43 C44 C45 C48 0.2(4) . . . . ?
C44 C43 C46 C47 -4.5(4) . . . . ?
N6 C43 C46 C47 174.1(2) . . . . ?
C43 C46 C47 C48 0.4(4) . . . . ?
C46 C47 C48 C45 4.0(4) . . . . ?
C46 C47 C48 N7 -174.9(2) . . . . ?
C44 C45 C48 C47 -4.3(4) . . . . ?
C44 C45 C48 N7 174.7(2) . . . . ?
N7 C50 C51 N8 0.1(3) . . . . ?
N2 C29 N1 C28 0.6(3) . . . . ?
N2 C29 N1 Ni1 173.33(14) . . . . ?
C30 C28 N1 C29 -0.2(3) . . . . ?
C30 C28 N1 Ni1 -172.90(17) . . . . ?
N1 C29 N2 C30 -0.8(3) . . . . ?
N1 C29 N2 C31 -179.9(2) . . . . ?
C28 C30 N2 C29 0.6(3) . . . . ?
C28 C30 N2 C31 179.8(2) . . . . ?
C36 C31 N2 C29 -36.8(4) . . . . ?
C32 C31 N2 C29 143.5(2) . . . . ?
C36 C31 N2 C30 144.2(3) . . . . ?
C32 C31 N2 C30 -35.5(4) . . . . ?
N4 C37 N3 C38 -0.7(3) . . . . ?
N4 C37 N3 C34 175.2(2) . . . . ?
C39 C38 N3 C37 0.4(3) . . . . ?
C39 C38 N3 C34 -175.5(3) . . . . ?
C33 C34 N3 C37 31.5(4) . . . . ?
C35 C34 N3 C37 -146.4(3) . . . . ?
C33 C34 N3 C38 -153.4(3) . . . . ?
C35 C34 N3 C38 28.7(4) . . . . ?
N3 C37 N4 C39 0.8(3) . . . . ?
N3 C37 N4 Ni1 -170.73(15) . . . 1_545 ?
C38 C39 N4 C37 -0.6(3) . . . . ?
C38 C39 N4 Ni1 170.9(2) . . . 1_545 ?
N6 C40 N5 C41 0.3(3) . . . . ?
N6 C40 N5 Ni1 -174.75(15) . . . . ?
C42 C41 N5 C40 0.2(3) . . . . ?
C42 C41 N5 Ni1 175.2(2) . . . . ?
N5 C40 N6 C42 -0.8(3) . . . . ?
N5 C40 N6 C43 -173.0(2) . . . . ?
C41 C42 N6 C40 0.9(3) . . . . ?
C41 C42 N6 C43 173.0(2) . . . . ?
C46 C43 N6 C40 26.4(4) . . . . ?
C44 C43 N6 C40 -155.0(2) . . . . ?
C46 C43 N6 C42 -144.2(3) . . . . ?
C44 C43 N6 C42 34.4(4) . . . . ?
N8 C49 N7 C50 0.4(3) . . . . ?
N8 C49 N7 C48 -173.8(2) . . . . ?
C51 C50 N7 C49 -0.3(3) . . . . ?
C51 C50 N7 C48 174.0(2) . . . . ?
C47 C48 N7 C49 163.3(2) . . . . ?
C45 C48 N7 C49 -15.6(4) . . . . ?
C47 C48 N7 C50 -9.8(4) . . . . ?
C45 C48 N7 C50 171.3(2) . . . . ?
N7 C49 N8 C51 -0.3(3) . . . . ?
N7 C49 N8 Ni1 179.13(14) . . . 1_556 ?
C50 C51 N8 C49 0.1(3) . . . . ?
C50 C51 N8 Ni1 -179.37(17) . . . 1_556 ?
N10 C24 N9 C22 0.5(3) . . . . ?
N10 C24 N9 Ni2 -170.35(15) . . . . ?
C23 C22 N9 C24 -0.7(3) . . . . ?
C23 C22 N9 Ni2 169.9(2) . . . . ?
N9 C24 N10 C23 -0.2(3) . . . . ?
N9 C24 N10 C25 171.7(2) . . . . ?
C22 C23 N10 C24 -0.3(3) . . . . ?
C22 C23 N10 C25 -172.0(2) . . . . ?
C26 C25 N10 C24 166.0(2) . . . . ?
C27 C25 N10 C24 -15.7(4) . . . . ?
C26 C25 N10 C23 -23.8(4) . . . . ?
C27 C25 N10 C23 154.6(3) . . . . ?
O10 C52 N11 C53 2.7(19) . . . . ?
O10 C52 N11 C54 173.0(15) . . . . ?
C54 C54 N11 C52 165(8) 2_566 . . . ?
C54 C54 N11 C53 -24(9) 2_566 . . . ?
O2 C1 O1 Ni1 5.0(5) . . . . ?
C2 C1 O1 Ni1 -175.1(3) . . . . ?
C7 C6 O3 C8 18.7(3) . . . . ?
C5 C6 O3 C8 -163.8(2) . . . . ?
C10 C8 O3 C6 -89.8(3) . . . . ?
C9 C8 O3 C6 96.7(3) . . . . ?
C12 C11 O4 C15 -1.8(4) . . . . ?
C10 C11 O4 C15 -179.7(3) . . . . ?
C20 C15 O4 C11 96.1(3) . . . . ?
C16 C15 O4 C11 -90.4(3) . . . . ?
O6 C14 O5 Ni2 -18.0(4) . . . . ?
C13 C14 O5 Ni2 161.98(15) . . . . ?
O8 C21 O9 Ni1 -1.0(4) . . . 2_665 ?
C17 C21 O9 Ni1 178.03(15) . . . 2_665 ?

_refine_diff_density_max         0.787
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.093



