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

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

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 2018949'
loop_
_audit_author_name
_audit_author_address
Yangyuanyu
;ShanXi  Normal University
China
;
_audit_update_record             
;
2020-07-25 deposited with the CCDC.	2023-11-27 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            'C54 H36 Co4 N4 O25'
_chemical_formula_weight         1376.59

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'
Co Co 0.3494 0.9721 '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                   9.3660(7)
_cell_length_b                   10.5136(8)
_cell_length_c                   15.0815(12)
_cell_angle_alpha                107.389(3)
_cell_angle_beta                 91.634(3)
_cell_angle_gamma                107.736(3)
_cell_volume                     1338.12(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      31.45

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   0.6727
_exptl_transmission_factor_max   0.7463
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.313
_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      298(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            30150
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.968
_diffrn_reflns_theta_max         32.050
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9236
_reflns_number_gt                5890
_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)+(0.1374P)²+1.6476P] 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         9236
_refine_ls_number_parameters     397
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.2401
_refine_ls_wR_factor_gt          0.2087
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.059
_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
Co1 Co 1.16775(5) 1.41874(4) 0.36385(3) 0.02507(15) Uani 1 1 d . . . . .
Co2 Co 0.02903(7) 1.12708(6) 0.18109(5) 0.0472(2) Uani 1 1 d . . . . .
C1 C 0.0404(5) 0.1486(4) -0.1820(3) 0.0422(10) Uani 1 1 d . . . . .
C2 C 0.0797(4) 0.3055(4) -0.1326(3) 0.0320(8) Uani 1 1 d . . . . .
C3 C 0.0156(4) 0.3833(4) -0.1713(3) 0.0324(8) Uani 1 1 d . . . . .
H3 H -0.0535 0.3388 -0.2257 0.039 Uiso 1 1 calc R U . . .
C4 C 0.0558(4) 0.5280(4) -0.1280(3) 0.0285(7) Uani 1 1 d . . . . .
C5 C -0.0089(4) 0.6138(4) -0.1712(3) 0.0312(7) Uani 1 1 d . . . . .
C6 C 0.1598(4) 0.5944(4) -0.0468(3) 0.0280(7) Uani 1 1 d . . . . .
H6 H 0.1859 0.6914 -0.0186 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2256(4) 0.5183(3) -0.0068(3) 0.0256(6) Uani 1 1 d . . . . .
C8 C 0.1822(4) 0.3720(4) -0.0513(3) 0.0309(7) Uani 1 1 d . . . . .
H8 H 0.2230 0.3184 -0.0257 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3411(4) 0.5890(3) 0.0777(3) 0.0262(7) Uani 1 1 d . . . . .
C10 C 0.4174(4) 0.5142(4) 0.1119(3) 0.0297(7) Uani 1 1 d . . . . .
H10 H 0.3946 0.4176 0.0830 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5263(4) 0.5845(4) 0.1886(3) 0.0276(7) Uani 1 1 d . . . . .
C12 C 0.5681(4) 0.7277(4) 0.2352(3) 0.0286(7) Uani 1 1 d . . . . .
H12 H 0.6436 0.7715 0.2864 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4926(4) 0.8044(3) 0.2027(3) 0.0260(7) Uani 1 1 d . . . . .
C14 C 0.3811(4) 0.7337(3) 0.1255(3) 0.0286(7) Uani 1 1 d . . . . .
H14 H 0.3307 0.7852 0.1047 0.034 Uiso 1 1 calc R U . . .
C15 C 0.5340(4) 0.9589(3) 0.2480(3) 0.0258(7) Uani 1 1 d . . . . .
C16 C 0.4252(4) 1.0258(4) 0.2531(3) 0.0297(7) Uani 1 1 d . . . . .
H16 H 0.3249 0.9718 0.2299 0.036 Uiso 1 1 calc R U . . .
C17 C 0.4630(4) 1.1702(3) 0.2918(3) 0.0250(6) Uani 1 1 d . . . . .
C18 C 0.6119(4) 1.2529(3) 0.3269(2) 0.0237(6) Uani 1 1 d . . . . .
H18 H 0.6371 1.3499 0.3548 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7230(3) 1.1892(3) 0.3198(2) 0.0240(6) Uani 1 1 d . . . . .
C20 C 0.6849(4) 1.0432(3) 0.2820(3) 0.0257(7) Uani 1 1 d . . . . .
H20 H 0.7597 1.0014 0.2793 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8863(4) 1.2773(4) 0.3457(3) 0.0252(6) Uani 1 1 d . . . . .
C22 C 1.4406(4) 1.6803(4) 0.4470(3) 0.0312(7) Uani 1 1 d . . . . .
H22 H 1.4887 1.6146 0.4461 0.037 Uiso 1 1 calc R U . . .
C23 C 1.2261(4) 1.7300(4) 0.4197(3) 0.0379(9) Uani 1 1 d . . . . .
H23 H 1.1230 1.6994 0.3992 0.045 Uiso 1 1 calc R U . . .
C24 C 1.3025(4) 1.8733(4) 0.4513(3) 0.0399(10) Uani 1 1 d . . . . .
H24 H 1.2511 1.9364 0.4519 0.048 Uiso 1 1 calc R U . . .
C25 C 1.4568(4) 1.9230(3) 0.4822(2) 0.0255(6) Uani 1 1 d . . . . .
C26 C 1.5259(4) 1.8222(4) 0.4794(3) 0.0311(8) Uani 1 1 d . . . . .
H26 H 1.6289 1.8500 0.4991 0.037 Uiso 1 1 calc R U . . .
C27 C 0.3420(4) 1.2347(4) 0.2867(3) 0.0308(8) Uani 1 1 d . . . . .
N1 N 0.6077(4) 0.5036(4) 0.2222(3) 0.0361(7) Uani 1 1 d . . . . .
N2 N 1.2913(3) 1.6332(3) 0.4169(2) 0.0266(6) Uani 1 1 d . . . . .
O1 O 0.0730(4) 0.0769(3) -0.1347(3) 0.0502(8) Uani 1 1 d . . . . .
O2 O -0.0207(6) 0.0981(4) -0.2642(3) 0.0765(14) Uani 1 1 d . . . . .
O3 O -0.1105(3) 0.5514(3) -0.2386(2) 0.0388(6) Uani 1 1 d . . . . .
O4 O 0.0476(4) 0.7469(3) -0.1351(2) 0.0470(8) Uani 1 1 d . . . . .
O5 O 0.5844(5) 0.3809(3) 0.1749(3) 0.0508(8) Uani 1 1 d . . . . .
O6 O 0.6948(4) 0.5647(4) 0.2950(3) 0.0565(10) Uani 1 1 d . . . . .
O7 O 0.2360(3) 1.1639(4) 0.2202(3) 0.0548(10) Uani 1 1 d . . . . .
O8 O 0.3514(3) 1.3510(3) 0.3444(2) 0.0366(6) Uani 1 1 d . . . . .
O9 O 0.9865(3) 1.2183(3) 0.3194(2) 0.0317(6) Uani 1 1 d . . . . .
O10 O 0.9279(3) 1.4065(3) 0.3882(2) 0.0332(6) Uani 1 1 d . . . . .
O11 O 1.1886(4) 1.4000(3) 0.5003(2) 0.0404(7) Uani 1 1 d D . . . .
H11B H 1.1507 1.4320 0.5464 0.061 Uiso 1 1 d DR U . . .
H11A H 1.2757 1.4536 0.5069 0.061 Uiso 1 1 d DR U . . .
O13 O 0.9147(7) 0.9097(6) 0.5481(4) 0.0938(16) Uani 1 1 d . . . . .
H13A H 0.9062 0.9293 0.6042 0.141 Uiso 1 1 d R U . . .
H13B H 0.8508 0.8325 0.5213 0.141 Uiso 1 1 d R U . . .
O12 O 0.1425(10) 1.1118(10) 0.0497(5) 0.063(2) Uani 0.5 1 d . . P . .
H12A H 0.1462 1.1108 -0.0048 0.095 Uiso 0.5 1 d R U P . .
H12B H 0.2279 1.1234 0.0724 0.095 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O8 2.050(3) 1_655 ?
Co1 N2 2.084(3) . ?
Co1 O3 2.086(3) 2_675 ?
Co1 O11 2.134(3) . ?
Co1 O9 2.165(3) . ?
Co1 O10 2.258(3) . ?
Co2 O7 1.896(3) . ?
Co2 O1 1.954(3) 2_565 ?
Co2 O4 1.963(3) 2_575 ?
Co2 O9 2.124(3) 1_455 ?
Co2 O12 2.262(7) . ?
C1 O2 1.236(6) . ?
C1 O1 1.273(6) . ?
C1 C2 1.514(5) . ?
C2 C3 1.391(6) . ?
C2 C8 1.387(5) . ?
C3 C4 1.387(5) . ?
C4 C6 1.394(5) . ?
C4 C5 1.506(5) . ?
C5 O3 1.239(5) . ?
C5 O4 1.270(5) . ?
C6 C7 1.397(5) . ?
C7 C8 1.403(5) . ?
C7 C9 1.487(5) . ?
C9 C10 1.400(5) . ?
C9 C14 1.399(5) . ?
C10 C11 1.373(5) . ?
C11 C12 1.381(5) . ?
C11 N1 1.481(5) . ?
C12 C13 1.399(5) . ?
C13 C14 1.392(5) . ?
C13 C15 1.481(4) . ?
C15 C16 1.396(5) . ?
C15 C20 1.403(4) . ?
C16 C17 1.379(5) . ?
C17 C18 1.388(4) . ?
C17 C27 1.498(5) . ?
C18 C19 1.389(4) . ?
C19 C20 1.393(4) . ?
C19 C21 1.495(4) . ?
C21 O10 1.246(4) . ?
C21 O9 1.285(4) . ?
C22 N2 1.347(5) . ?
C22 C26 1.385(5) . ?
C23 N2 1.329(5) . ?
C23 C24 1.380(5) . ?
C24 C25 1.391(5) . ?
C25 C26 1.391(5) . ?
C25 C25 1.491(6) 2_896 ?
C27 O8 1.246(4) . ?
C27 O7 1.262(5) . ?
N1 O5 1.221(5) . ?
N1 O6 1.221(5) . ?
O1 Co2 1.954(3) 2_565 ?
O3 Co1 2.086(3) 2_675 ?
O4 Co2 1.963(3) 2_575 ?
O8 Co1 2.050(3) 1_455 ?
O9 Co2 2.124(3) 1_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Co1 N2 95.94(12) 1_655 . ?
O8 Co1 O3 105.73(13) 1_655 2_675 ?
N2 Co1 O3 88.61(12) . 2_675 ?
O8 Co1 O11 85.56(13) 1_655 . ?
N2 Co1 O11 90.60(12) . . ?
O3 Co1 O11 168.71(13) 2_675 . ?
O8 Co1 O9 100.32(10) 1_655 . ?
N2 Co1 O9 163.65(11) . . ?
O3 Co1 O9 88.67(11) 2_675 . ?
O11 Co1 O9 88.93(12) . . ?
O8 Co1 O10 157.31(11) 1_655 . ?
N2 Co1 O10 104.59(11) . . ?
O3 Co1 O10 84.62(12) 2_675 . ?
O11 Co1 O10 84.69(12) . . ?
O9 Co1 O10 59.10(9) . . ?
O7 Co2 O1 108.91(15) . 2_565 ?
O7 Co2 O4 124.15(17) . 2_575 ?
O1 Co2 O4 120.64(15) 2_565 2_575 ?
O7 Co2 O9 92.97(13) . 1_455 ?
O1 Co2 O9 111.61(14) 2_565 1_455 ?
O4 Co2 O9 91.56(13) 2_575 1_455 ?
O7 Co2 O12 74.5(2) . . ?
O1 Co2 O12 89.7(3) 2_565 . ?
O4 Co2 O12 81.3(2) 2_575 . ?
O9 Co2 O12 158.1(3) 1_455 . ?
O2 C1 O1 124.2(4) . . ?
O2 C1 C2 119.1(4) . . ?
O1 C1 C2 116.7(4) . . ?
C3 C2 C8 120.3(3) . . ?
C3 C2 C1 119.2(4) . . ?
C8 C2 C1 120.5(4) . . ?
C2 C3 C4 119.3(4) . . ?
C3 C4 C6 120.2(3) . . ?
C3 C4 C5 119.7(3) . . ?
C6 C4 C5 120.1(3) . . ?
O3 C5 O4 125.0(4) . . ?
O3 C5 C4 118.8(3) . . ?
O4 C5 C4 116.2(3) . . ?
C4 C6 C7 121.5(3) . . ?
C6 C7 C8 117.3(3) . . ?
C6 C7 C9 121.8(3) . . ?
C8 C7 C9 120.8(3) . . ?
C2 C8 C7 121.5(3) . . ?
C10 C9 C14 116.8(3) . . ?
C10 C9 C7 121.5(3) . . ?
C14 C9 C7 121.7(3) . . ?
C11 C10 C9 119.5(3) . . ?
C10 C11 C12 124.0(3) . . ?
C10 C11 N1 118.5(3) . . ?
C12 C11 N1 117.5(3) . . ?
C11 C12 C13 117.5(3) . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 C15 120.7(3) . . ?
C12 C13 C15 120.4(3) . . ?
C13 C14 C9 123.3(3) . . ?
C16 C15 C20 118.1(3) . . ?
C16 C15 C13 120.8(3) . . ?
C20 C15 C13 121.0(3) . . ?
C17 C16 C15 121.5(3) . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 C27 118.0(3) . . ?
C18 C17 C27 121.5(3) . . ?
C17 C18 C19 119.4(3) . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 C21 120.3(3) . . ?
C20 C19 C21 119.0(3) . . ?
C19 C20 C15 120.3(3) . . ?
O10 C21 O9 119.1(3) . . ?
O10 C21 C19 122.3(3) . . ?
O9 C21 C19 118.6(3) . . ?
N2 C22 C26 123.0(3) . . ?
N2 C23 C24 123.7(4) . . ?
C23 C24 C25 119.8(4) . . ?
C26 C25 C24 116.8(3) . . ?
C26 C25 C25 121.8(4) . 2_896 ?
C24 C25 C25 121.4(4) . 2_896 ?
C22 C26 C25 119.7(3) . . ?
O8 C27 O7 124.6(3) . . ?
O8 C27 C17 120.5(3) . . ?
O7 C27 C17 114.9(3) . . ?
O5 N1 O6 124.5(4) . . ?
O5 N1 C11 117.8(4) . . ?
O6 N1 C11 117.7(3) . . ?
C23 N2 C22 116.9(3) . . ?
C23 N2 Co1 120.9(2) . . ?
C22 N2 Co1 122.1(2) . . ?
C1 O1 Co2 117.1(3) . 2_565 ?
C5 O3 Co1 136.2(3) . 2_675 ?
C5 O4 Co2 121.0(3) . 2_575 ?
C27 O7 Co2 143.7(3) . . ?
C27 O8 Co1 121.8(2) . 1_455 ?
C21 O9 Co2 128.7(2) . 1_655 ?
C21 O9 Co1 92.3(2) . . ?
Co2 O9 Co1 101.34(11) 1_655 . ?
C21 O10 Co1 89.1(2) . . ?

_refine_diff_density_max         2.050
_refine_diff_density_min         -2.223
_refine_diff_density_rms         0.162

####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 2018952'
loop_
_audit_author_name
_audit_author_address
Yangyuanyu
;ShanXi  Normal University
China
;
_audit_update_record             
;
2020-07-25 deposited with the CCDC.	2023-11-27 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            'C32 H27 N3 O15 Zn2'
_chemical_formula_weight         824.30

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                   18.995(4)
_cell_length_b                   11.667(3)
_cell_length_c                   16.273(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.608(7)
_cell_angle_gamma                90
_cell_volume                     3304.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    5655
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      27.70

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   0.6532
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.531
_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      297(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            18212
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.797
_diffrn_reflns_theta_max         28.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4114
_reflns_number_gt                2923
_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)+(0.0655P)²+22.2209P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4114
_refine_ls_number_parameters     244
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1633
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.987
_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
Zn1 Zn 0.22928(3) 0.32439(5) 0.65267(3) 0.04243(19) Uani 1 1 d . . . . .
C1 C 0.3050(2) 0.2507(3) 0.8409(3) 0.0337(9) Uani 1 1 d . . . . .
C2 C 0.3236(2) 0.2854(3) 0.9367(2) 0.0269(8) Uani 1 1 d . . . . .
C3 C 0.2880(2) 0.3811(3) 0.9531(2) 0.0293(8) Uani 1 1 d . . . . .
H3 H 0.2520 0.4212 0.9053 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3058(2) 0.4175(3) 1.0403(2) 0.0288(8) Uani 1 1 d . . . . .
C5 C 0.3602(2) 0.3568(3) 1.1109(2) 0.0300(8) Uani 1 1 d . . . . .
H5 H 0.3732 0.3820 1.1694 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3954(2) 0.2593(3) 1.0959(2) 0.0264(8) Uani 1 1 d . . . . .
C7 C 0.3765(2) 0.2245(3) 1.0076(2) 0.0285(8) Uani 1 1 d . . . . .
H7 H 0.3996 0.1597 0.9962 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2666(3) 0.5187(4) 1.0592(3) 0.0370(9) Uani 1 1 d . . . . .
C9 C 0.4501(2) 0.1934(3) 1.1736(2) 0.0286(8) Uani 1 1 d . . . . .
C10 C 0.4514(2) 0.0743(3) 1.1735(3) 0.0311(8) Uani 1 1 d . . . . .
H10 H 0.4202 0.0332 1.1231 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5000 0.0187(5) 1.2500 0.0319(12) Uani 1 2 d S T P . .
C12 C 0.5000 0.2511(5) 1.2500 0.0299(11) Uani 1 2 d S T P . .
H12 H 0.5000 0.3308 1.2500 0.036 Uiso 1 2 calc R U P . .
C13 C 0.1375(3) 0.1201(5) 0.6427(3) 0.0522(13) Uani 1 1 d . . . . .
H13 H 0.1713 0.1148 0.7026 0.063 Uiso 1 1 calc R U . . .
C14 C 0.0813(3) 0.0390(4) 0.6090(3) 0.0501(13) Uani 1 1 d . . . . .
H14 H 0.0771 -0.0190 0.6459 0.060 Uiso 1 1 calc R U . . .
C15 C 0.0305(2) 0.0436(3) 0.5196(3) 0.0309(8) Uani 1 1 d . . . . .
C16 C 0.0414(3) 0.1306(5) 0.4693(3) 0.0677(19) Uani 1 1 d . . . . .
H16 H 0.0095 0.1369 0.4088 0.081 Uiso 1 1 calc R U . . .
C17 C 0.0997(3) 0.2086(5) 0.5086(3) 0.0671(18) Uani 1 1 d . . . . .
H17 H 0.1063 0.2660 0.4727 0.081 Uiso 1 1 calc R U . . .
N1 N 0.5000 -0.1074(4) 1.2500 0.0415(13) Uani 1 2 d S T P . .
N2 N 0.1463(2) 0.2067(3) 0.5936(2) 0.0373(8) Uani 1 1 d . . . . .
O1 O 0.3370(3) 0.1672(3) 0.8246(2) 0.0633(11) Uani 1 1 d . . . . .
O2 O 0.25558(19) 0.3123(3) 0.78215(18) 0.0456(8) Uani 1 1 d . . . . .
O3 O 0.2167(2) 0.5728(3) 0.9984(2) 0.0542(9) Uani 1 1 d . . . . .
O4 O 0.2874(2) 0.5431(3) 1.1420(2) 0.0561(10) Uani 1 1 d . . . . .
O5 O 0.5142(3) -0.1561(3) 1.3203(3) 0.0682(12) Uani 1 1 d . . . . .
O6 O 0.3163(2) 0.2056(4) 0.6529(2) 0.0589(10) Uani 1 1 d D . . . .
H6A H 0.2963 0.1550 0.6158 0.088 Uiso 1 1 d DR U . . .
H6B H 0.332(4) 0.175(2) 0.7026(6) 0.088 Uiso 1 1 d D U . . .
O7 O 0.1323(2) 0.4416(3) 0.6429(3) 0.0664(11) Uani 1 1 d . . . . .
H7A H 0.1380 0.4938 0.6124 0.100 Uiso 1 1 d R U . . .
H7B H 0.1407 0.4680 0.6928 0.100 Uiso 1 1 d R U . . .
O8 O 0.0415(5) 0.9109(8) 0.7649(6) 0.082(3) Uani 0.5 1 d . U P . .
H8A H 0.0868 0.9051 0.7991 0.123 Uiso 0.5 1 d R U P . .
H8B H 0.0175 0.8628 0.7800 0.123 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.948(3) 6_565 ?
Zn1 O2 1.966(3) . ?
Zn1 N2 2.020(3) . ?
Zn1 O6 2.156(4) . ?
Zn1 O7 2.248(4) . ?
C1 O1 1.233(5) . ?
C1 O2 1.262(5) . ?
C1 C2 1.508(5) . ?
C2 C7 1.384(5) . ?
C2 C3 1.387(6) . ?
C3 C4 1.387(5) . ?
C4 C5 1.393(5) . ?
C4 C8 1.493(6) . ?
C5 C6 1.389(6) . ?
C6 C7 1.395(5) . ?
C6 C9 1.489(5) . ?
C8 O3 1.235(5) . ?
C8 O4 1.274(5) . ?
C9 C12 1.397(4) . ?
C9 C10 1.389(5) . ?
C10 C11 1.380(5) . ?
C11 C10 1.380(5) 2_657 ?
C11 N1 1.472(7) . ?
C12 C9 1.397(4) 2_657 ?
C13 N2 1.339(6) . ?
C13 C14 1.365(6) . ?
C14 C15 1.388(6) . ?
C15 C16 1.370(6) . ?
C15 C15 1.481(7) 5_556 ?
C16 C17 1.377(7) . ?
C17 N2 1.311(6) . ?
N1 O5 1.208(4) . ?
N1 O5 1.208(4) 2_657 ?
O4 Zn1 1.948(3) 6_566 ?
O8 O8 1.452(19) 2_556 ?

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
O4 Zn1 O2 104.06(15) 6_565 . ?
O4 Zn1 N2 149.22(15) 6_565 . ?
O2 Zn1 N2 106.04(15) . . ?
O4 Zn1 O6 92.81(17) 6_565 . ?
O2 Zn1 O6 94.96(14) . . ?
N2 Zn1 O6 90.86(15) . . ?
O4 Zn1 O7 89.34(16) 6_565 . ?
O2 Zn1 O7 88.22(15) . . ?
N2 Zn1 O7 85.34(15) . . ?
O6 Zn1 O7 175.61(15) . . ?
O1 C1 O2 124.6(4) . . ?
O1 C1 C2 120.2(4) . . ?
O2 C1 C2 115.2(4) . . ?
C7 C2 C3 120.0(3) . . ?
C7 C2 C1 121.1(4) . . ?
C3 C2 C1 118.9(3) . . ?
C2 C3 C4 120.4(3) . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 C8 121.1(3) . . ?
C5 C4 C8 119.9(4) . . ?
C6 C5 C4 121.5(4) . . ?
C5 C6 C7 118.4(3) . . ?
C5 C6 C9 119.7(3) . . ?
C7 C6 C9 121.9(3) . . ?
C2 C7 C6 120.8(4) . . ?
O3 C8 O4 123.2(4) . . ?
O3 C8 C4 121.7(4) . . ?
O4 C8 C4 115.2(4) . . ?
C12 C9 C10 118.5(4) . . ?
C12 C9 C6 120.0(4) . . ?
C10 C9 C6 121.4(3) . . ?
C11 C10 C9 118.3(4) . . ?
C10 C11 C10 123.9(5) . 2_657 ?
C10 C11 N1 118.0(3) . . ?
C10 C11 N1 118.0(3) 2_657 . ?
C9 C12 C9 122.4(5) 2_657 . ?
N2 C13 C14 123.2(4) . . ?
C13 C14 C15 119.8(4) . . ?
C16 C15 C14 116.5(4) . . ?
C16 C15 C15 122.0(5) . 5_556 ?
C14 C15 C15 121.4(5) . 5_556 ?
C15 C16 C17 119.9(4) . . ?
N2 C17 C16 123.8(5) . . ?
O5 N1 O5 123.9(6) . 2_657 ?
O5 N1 C11 118.0(3) . . ?
O5 N1 C11 118.0(3) 2_657 . ?
C17 N2 C13 116.7(4) . . ?
C17 N2 Zn1 124.0(3) . . ?
C13 N2 Zn1 119.3(3) . . ?
C1 O2 Zn1 130.2(3) . . ?
C8 O4 Zn1 108.9(3) . 6_566 ?

_refine_diff_density_max         2.168
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 2018950'
loop_
_audit_author_name
_audit_author_address
Yangyuanyu
;ShanXi  Normal University
China
;
_audit_update_record             
;
2020-07-25 deposited with the CCDC.	2023-11-27 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            'C32 H27 Co2 N3 O15'
_chemical_formula_weight         811.42

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'
Co Co 0.3494 0.9721 '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'

_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                   19.1756(19)
_cell_length_b                   11.7383(12)
_cell_length_c                   15.5273(14)
_cell_angle_alpha                90
_cell_angle_beta                 111.057(3)
_cell_angle_gamma                90
_cell_volume                     3261.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    5175
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.72

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   0.6827
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.098
_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      297(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            17722
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.913
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4021
_reflns_number_gt                2811
_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)+(0.0595P)²+13.6669P] 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         4021
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1508
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Co1 Co 0.22367(3) 0.17078(4) 0.14206(3) 0.03017(17) Uani 1 1 d . . . . .
C1 C 0.2997(2) 0.2555(3) 0.3353(2) 0.0281(8) Uani 1 1 d . . . . .
C2 C 0.32112(19) 0.2203(3) 0.4347(2) 0.0246(7) Uani 1 1 d . . . . .
C3 C 0.28897(19) 0.1237(3) 0.4567(2) 0.0257(7) Uani 1 1 d . . . . .
H3 H 0.2530 0.0831 0.4102 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3103(2) 0.0875(3) 0.5477(2) 0.0261(7) Uani 1 1 d . . . . .
C5 C 0.2755(2) -0.0128(3) 0.5753(3) 0.0310(8) Uani 1 1 d . . . . .
C6 C 0.3639(2) 0.1490(3) 0.6163(2) 0.0264(8) Uani 1 1 d . . . . .
H6 H 0.3787 0.1241 0.6771 0.032 Uiso 1 1 calc R U . . .
C7 C 0.39581(19) 0.2466(3) 0.5964(2) 0.0248(7) Uani 1 1 d . . . . .
C8 C 0.3743(2) 0.2818(3) 0.5050(2) 0.0260(7) Uani 1 1 d . . . . .
H8 H 0.3956 0.3468 0.4905 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4503(2) 0.3120(3) 0.6739(2) 0.0263(8) Uani 1 1 d . . . . .
C10 C 0.5000 0.2550(4) 0.7500 0.0270(11) Uani 1 2 d S T P . .
H10 H 0.5000 0.1758 0.7500 0.032 Uiso 1 2 calc R U P . .
C11 C 0.4514(2) 0.4303(3) 0.6732(2) 0.0280(8) Uani 1 1 d . . . . .
H11 H 0.4202 0.4709 0.6226 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5000 0.4865(4) 0.7500 0.0292(11) Uani 1 2 d S T P . .
C13 C 0.1382(2) 0.3857(4) 0.1379(3) 0.0404(10) Uani 1 1 d . . . . .
H13 H 0.1746 0.3955 0.1962 0.048 Uiso 1 1 calc R U . . .
C14 C 0.0839(2) 0.4667(4) 0.1064(3) 0.0400(10) Uani 1 1 d . . . . .
H14 H 0.0834 0.5287 0.1435 0.048 Uiso 1 1 calc R U . . .
C15 C 0.0295(2) 0.4566(3) 0.0191(3) 0.0303(8) Uani 1 1 d . . . . .
C16 C 0.0346(3) 0.3630(5) -0.0312(3) 0.074(2) Uani 1 1 d . . . . .
H16 H 0.0002 0.3525 -0.0907 0.088 Uiso 1 1 calc R U . . .
C17 C 0.0908(3) 0.2847(5) 0.0066(3) 0.075(2) Uani 1 1 d . . . . .
H17 H 0.0929 0.2218 -0.0288 0.090 Uiso 1 1 calc R U . . .
N1 N 0.5000 0.6112(4) 0.7500 0.0409(12) Uani 1 2 d S T P . .
N2 N 0.14197(19) 0.2936(3) 0.0901(2) 0.0340(7) Uani 1 1 d . . . . .
O1 O 0.24746(15) 0.1994(2) 0.27800(17) 0.0349(6) Uani 1 1 d . . . . .
O2 O 0.3342(2) 0.3348(3) 0.31493(19) 0.0508(9) Uani 1 1 d . . . . .
O3 O 0.22543(16) -0.0712(2) 0.51698(18) 0.0397(7) Uani 1 1 d . . . . .
O4 O 0.29663(17) -0.0364(3) 0.66040(18) 0.0437(8) Uani 1 1 d . . . . .
O5 O 0.4794(3) 0.6597(3) 0.6775(3) 0.0800(14) Uani 1 1 d . . . . .
O6 O 0.13648(17) 0.0573(3) 0.1473(2) 0.0500(8) Uani 1 1 d . . . . .
H6A H 0.1632 0.0677 0.1166 0.075 Uiso 1 1 d R U . . .
H6B H 0.1248 -0.0140 0.1387 0.075 Uiso 1 1 d R U . . .
O7 O 0.30603(17) 0.2876(3) 0.1356(2) 0.0461(8) Uani 1 1 d . . . . .
H7A H 0.3226 0.3200 0.1856 0.069 Uiso 1 1 d R U . . .
H7B H 0.2912 0.3370 0.0960 0.069 Uiso 1 1 d R U . . .
O8 O 0.0411(7) 0.5862(11) 0.2691(8) 0.144(5) Uani 0.5 1 d . . P . .
H8A H 0.0861 0.5734 0.2921 0.217 Uiso 0.5 1 d R U P . .
H8B H 0.0325 0.6435 0.2937 0.217 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.021(2) . ?
Co1 O4 2.060(3) 6 ?
Co1 N2 2.067(3) . ?
Co1 O7 2.121(3) . ?
Co1 O6 2.162(3) . ?
Co1 O3 2.277(3) 6 ?
Co1 C5 2.498(4) 6 ?
Co1 H6A 1.6228 . ?
C1 O2 1.247(5) . ?
C1 O1 1.261(4) . ?
C1 C2 1.505(5) . ?
C2 C3 1.391(5) . ?
C2 C8 1.397(5) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.387(5) . ?
C4 C5 1.490(5) . ?
C5 O3 1.260(4) . ?
C5 O4 1.265(5) . ?
C5 Co1 2.498(4) 6_556 ?
C6 C7 1.386(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(5) . ?
C7 C9 1.491(5) . ?
C8 H8 0.9300 . ?
C9 C11 1.388(5) . ?
C9 C10 1.394(4) . ?
C10 C9 1.394(4) 2_656 ?
C10 H10 0.9300 . ?
C11 C12 1.388(4) . ?
C11 H11 0.9300 . ?
C12 C11 1.388(4) 2_656 ?
C12 N1 1.464(7) . ?
C13 N2 1.328(5) . ?
C13 C14 1.364(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(6) . ?
C15 C15 1.480(7) 5_565 ?
C16 C17 1.378(6) . ?
C16 H16 0.9300 . ?
C17 N2 1.319(5) . ?
C17 H17 0.9300 . ?
N1 O5 1.194(4) 2_656 ?
N1 O5 1.194(4) . ?
O3 Co1 2.277(3) 6_556 ?
O4 Co1 2.060(3) 6_556 ?
O6 H6A 0.8251 . ?
O6 H6B 0.8643 . ?
O7 H7A 0.8191 . ?
O7 H7B 0.8193 . ?
O8 O8 1.47(2) 2 ?
O8 H8A 0.8201 . ?
O8 H8B 0.8199 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O4 95.50(11) . 6 ?
O1 Co1 N2 98.42(12) . . ?
O4 Co1 N2 165.92(12) 6 . ?
O1 Co1 O7 92.83(11) . . ?
O4 Co1 O7 91.22(13) 6 . ?
N2 Co1 O7 90.21(13) . . ?
O1 Co1 O6 87.16(12) . . ?
O4 Co1 O6 91.09(13) 6 . ?
N2 Co1 O6 87.50(13) . . ?
O7 Co1 O6 177.68(12) . . ?
O1 Co1 O3 155.38(11) . 6 ?
O4 Co1 O3 60.47(10) 6 6 ?
N2 Co1 O3 105.46(11) . 6 ?
O7 Co1 O3 92.98(12) . 6 ?
O6 Co1 O3 87.97(12) . 6 ?
O1 Co1 C5 125.63(12) . 6 ?
O4 Co1 C5 30.34(11) 6 6 ?
N2 Co1 C5 135.60(12) . 6 ?
O7 Co1 C5 92.66(13) . 6 ?
O6 Co1 C5 89.22(13) . 6 ?
O3 Co1 C5 30.14(11) 6 6 ?
O1 Co1 H6A 104.6 . . ?
O4 Co1 H6A 81.5 6 . ?
N2 Co1 H6A 92.9 . . ?
O7 Co1 H6A 161.7 . . ?
O6 Co1 H6A 19.2 . . ?
O3 Co1 H6A 68.8 6 . ?
C5 Co1 H6A 72.6 6 . ?
O2 C1 O1 124.8(3) . . ?
O2 C1 C2 119.4(3) . . ?
O1 C1 C2 115.8(3) . . ?
C3 C2 C8 119.5(3) . . ?
C3 C2 C1 119.6(3) . . ?
C8 C2 C1 120.8(3) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C6 C4 C3 119.2(3) . . ?
C6 C4 C5 118.4(3) . . ?
C3 C4 C5 122.4(3) . . ?
O3 C5 O4 120.5(4) . . ?
O3 C5 C4 121.8(3) . . ?
O4 C5 C4 117.7(3) . . ?
O3 C5 Co1 65.2(2) . 6_556 ?
O4 C5 Co1 55.29(19) . 6_556 ?
C4 C5 Co1 172.7(3) . 6_556 ?
C7 C6 C4 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C4 C6 H6 119.2 . . ?
C6 C7 C8 118.7(3) . . ?
C6 C7 C9 118.9(3) . . ?
C8 C7 C9 122.4(3) . . ?
C7 C8 C2 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C2 C8 H8 119.7 . . ?
C11 C9 C10 118.6(3) . . ?
C11 C9 C7 121.1(3) . . ?
C10 C9 C7 120.3(3) . . ?
C9 C10 C9 122.6(5) 2_656 . ?
C9 C10 H10 118.7 2_656 . ?
C9 C10 H10 118.7 . . ?
C12 C11 C9 118.5(3) . . ?
C12 C11 H11 120.8 . . ?
C9 C11 H11 120.8 . . ?
C11 C12 C11 123.2(5) 2_656 . ?
C11 C12 N1 118.4(2) 2_656 . ?
C11 C12 N1 118.4(2) . . ?
N2 C13 C14 123.7(4) . . ?
N2 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 116.3(4) . . ?
C16 C15 C15 121.6(4) . 5_565 ?
C14 C15 C15 122.1(4) . 5_565 ?
C15 C16 C17 119.8(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
N2 C17 C16 123.9(4) . . ?
N2 C17 H17 118.0 . . ?
C16 C17 H17 118.0 . . ?
O5 N1 O5 123.1(5) 2_656 . ?
O5 N1 C12 118.5(3) 2_656 . ?
O5 N1 C12 118.5(3) . . ?
C17 N2 C13 116.3(4) . . ?
C17 N2 Co1 121.3(3) . . ?
C13 N2 Co1 122.4(3) . . ?
C1 O1 Co1 130.4(3) . . ?
C5 O3 Co1 84.7(2) . 6_556 ?
C5 O4 Co1 94.4(2) . 6_556 ?
Co1 O6 H6A 40.3 . . ?
Co1 O6 H6B 138.7 . . ?
H6A O6 H6B 103.5 . . ?
Co1 O7 H7A 107.3 . . ?
Co1 O7 H7B 115.5 . . ?
H7A O7 H7B 107.1 . . ?
O8 O8 H8A 169.2 2 . ?
O8 O8 H8B 79.8 2 . ?
H8A O8 H8B 107.7 . . ?

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 -172.5(4) . . . . ?
O1 C1 C2 C3 6.5(5) . . . . ?
O2 C1 C2 C8 5.8(5) . . . . ?
O1 C1 C2 C8 -175.1(3) . . . . ?
C8 C2 C3 C4 -0.9(5) . . . . ?
C1 C2 C3 C4 177.5(3) . . . . ?
C2 C3 C4 C6 0.1(5) . . . . ?
C2 C3 C4 C5 177.6(3) . . . . ?
C6 C4 C5 O3 178.6(4) . . . . ?
C3 C4 C5 O3 1.1(6) . . . . ?
C6 C4 C5 O4 0.2(5) . . . . ?
C3 C4 C5 O4 -177.3(4) . . . . ?
C3 C4 C6 C7 1.0(6) . . . . ?
C5 C4 C6 C7 -176.6(3) . . . . ?
C4 C6 C7 C8 -1.3(5) . . . . ?
C4 C6 C7 C9 177.0(3) . . . . ?
C6 C7 C8 C2 0.5(5) . . . . ?
C9 C7 C8 C2 -177.7(3) . . . . ?
C3 C2 C8 C7 0.6(5) . . . . ?
C1 C2 C8 C7 -177.8(3) . . . . ?
C6 C7 C9 C11 -141.6(4) . . . . ?
C8 C7 C9 C11 36.6(6) . . . . ?
C6 C7 C9 C10 36.5(5) . . . . ?
C8 C7 C9 C10 -145.2(3) . . . . ?
C11 C9 C10 C9 1.2(3) . . . 2_656 ?
C7 C9 C10 C9 -177.0(4) . . . 2_656 ?
C10 C9 C11 C12 -2.4(5) . . . . ?
C7 C9 C11 C12 175.8(3) . . . . ?
C9 C11 C12 C11 1.2(3) . . . 2_656 ?
C9 C11 C12 N1 -178.8(3) . . . . ?
N2 C13 C14 C15 -1.4(7) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C13 C14 C15 C15 -178.7(5) . . . 5_565 ?
C14 C15 C16 C17 1.2(9) . . . . ?
C15 C15 C16 C17 179.5(6) 5_565 . . . ?
C15 C16 C17 N2 -0.3(11) . . . . ?
C11 C12 N1 O5 -24.9(3) 2_656 . . 2_656 ?
C11 C12 N1 O5 155.1(3) . . . 2_656 ?
C11 C12 N1 O5 155.1(3) 2_656 . . . ?
C11 C12 N1 O5 -24.9(3) . . . . ?
C16 C17 N2 C13 -1.4(10) . . . . ?
C16 C17 N2 Co1 179.2(6) . . . . ?
C14 C13 N2 C17 2.2(7) . . . . ?
C14 C13 N2 Co1 -178.4(4) . . . . ?
O2 C1 O1 Co1 24.4(6) . . . . ?
C2 C1 O1 Co1 -154.5(3) . . . . ?
O4 C5 O3 Co1 0.7(4) . . . 6_556 ?
C4 C5 O3 Co1 -177.6(4) . . . 6_556 ?
O3 C5 O4 Co1 -0.8(4) . . . 6_556 ?
C4 C5 O4 Co1 177.6(3) . . . 6_556 ?

_refine_diff_density_max         1.489
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 2018951'
loop_
_audit_author_name
_audit_author_address
Yangyuanyu
;ShanXi  Normal University
China
;
_audit_update_record             
;
2020-07-25 deposited with the CCDC.	2023-11-27 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         'C52 H37 N7 Ni2 O12 [+ solvent = 11(H2 O)]'
_chemical_formula_sum            'C52 H59 N7 Ni2 O23'
_chemical_formula_weight         1267.48

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      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

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

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

_cell_length_a                   19.5933(10)
_cell_length_b                   22.7256(12)
_cell_length_c                   52.888(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23549(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9791
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.10

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             10560
_exptl_transmission_factor_min   0.6768
_exptl_transmission_factor_max   0.7474
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_absorpt_coefficient_mu    0.724
_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      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            385163
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         28.423
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7400
_reflns_number_gt                6281
_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)+(0.0328P)²+77.7489P] 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         7400
_refine_ls_number_parameters     333
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.082
_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 0.5000 0.0000 0.0000 0.01840(7) Uani 1 2 d S . P . .
Ni2 Ni 0.1250 -0.11761(2) 0.1250 0.02161(8) Uani 1 2 d S T P . .
C1 C 0.62772(13) 0.29802(10) 0.08262(5) 0.0519(7) Uani 1 1 d . . . . .
H1 H 0.6700 0.3156 0.0800 0.062 Uiso 1 1 calc R U . . .
C2 C 0.60896(13) 0.25252(11) 0.06712(5) 0.0547(7) Uani 1 1 d . . . . .
H2 H 0.6380 0.2405 0.0542 0.066 Uiso 1 1 calc R U . . .
C3 C 0.54793(10) 0.22470(8) 0.07055(4) 0.0328(4) Uani 1 1 d . . . . .
C4 C 0.50700(13) 0.24573(13) 0.08947(5) 0.0634(8) Uani 1 1 d . . . . .
H4 H 0.4646 0.2288 0.0925 0.076 Uiso 1 1 calc R U . . .
C5 C 0.52930(13) 0.29252(12) 0.10405(5) 0.0593(8) Uani 1 1 d . . . . .
H5 H 0.5005 0.3066 0.1166 0.071 Uiso 1 1 calc R U . . .
C6 C 0.53052(10) 0.17414(8) 0.05411(4) 0.0318(4) Uani 1 1 d . . . . .
C7 C 0.54917(11) 0.17408(8) 0.02881(4) 0.0332(4) Uani 1 1 d . . . . .
H7 H 0.5691 0.2073 0.0216 0.040 Uiso 1 1 calc R U . . .
C8 C 0.53795(10) 0.12459(8) 0.01442(3) 0.0290(4) Uani 1 1 d . . . . .
H8 H 0.5504 0.1256 -0.0025 0.035 Uiso 1 1 calc R U . . .
C9 C 0.49063(11) 0.07605(9) 0.04765(4) 0.0362(5) Uani 1 1 d . . . . .
H9 H 0.4701 0.0425 0.0542 0.043 Uiso 1 1 calc R U . . .
C10 C 0.49934(12) 0.12393(10) 0.06335(4) 0.0407(5) Uani 1 1 d . . . . .
H10 H 0.4844 0.1225 0.0800 0.049 Uiso 1 1 calc R U . . .
C11 C 0.38036(8) -0.03221(7) 0.03343(3) 0.0224(3) Uani 1 1 d . . . . .
C12 C 0.30753(8) -0.01883(7) 0.04088(3) 0.0218(3) Uani 1 1 d . . . . .
C13 C 0.27014(9) 0.02275(7) 0.02751(3) 0.0235(3) Uani 1 1 d . . . . .
H13 H 0.2891 0.0402 0.0132 0.028 Uiso 1 1 calc R U . . .
C14 C 0.27854(8) -0.04657(7) 0.06172(3) 0.0231(3) Uani 1 1 d . . . . .
H14 H 0.3028 -0.0753 0.0704 0.028 Uiso 1 1 calc R U . . .
C15 C 0.21309(9) -0.03108(7) 0.06945(3) 0.0235(3) Uani 1 1 d . . . . .
C16 C 0.18019(9) -0.06160(7) 0.09132(3) 0.0233(3) Uani 1 1 d . . . . .
C17 C 0.17685(9) 0.01178(7) 0.05633(3) 0.0251(4) Uani 1 1 d . . . . .
H17 H 0.1335 0.0225 0.0618 0.030 Uiso 1 1 calc R U . . .
C18 C 0.20461(9) 0.03879(7) 0.03516(3) 0.0231(3) Uani 1 1 d . . . . .
C19 C 0.16458(9) 0.08357(7) 0.02099(3) 0.0244(3) Uani 1 1 d . . . . .
C20 C 0.1250 0.1250 0.03374(5) 0.0247(5) Uani 1 2 d S T P . .
H20 H 0.1250 0.1250 0.0513 0.030 Uiso 1 2 calc R U P . .
C21 C 0.16476(10) 0.08396(8) -0.00527(4) 0.0302(4) Uani 1 1 d . . . . .
H21 H 0.1911 0.0572 -0.0143 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1250 0.1250 -0.01766(5) 0.0334(6) Uani 1 2 d S T P . .
C23 C 0.22634(11) 0.27449(10) 0.00324(6) 0.0494(6) Uani 1 1 d . . . . .
C24 C 0.22221(14) 0.29632(12) 0.02742(6) 0.0635(8) Uani 1 1 d . . . . .
H24 H 0.2495 0.2808 0.0402 0.076 Uiso 1 1 calc R U . . .
C25 C 0.17699(16) 0.34164(13) 0.03264(7) 0.0707(9) Uani 1 1 d . . . . .
H25 H 0.1753 0.3559 0.0491 0.085 Uiso 1 1 calc R U . . .
C26 C 0.14088(15) 0.34502(13) -0.00743(8) 0.0770(10) Uani 1 1 d . . . . .
H26 H 0.1129 0.3616 -0.0197 0.092 Uiso 1 1 calc R U . . .
C27 C 0.18464(15) 0.30020(12) -0.01478(7) 0.0692(8) Uani 1 1 d . . . . .
H27 H 0.1859 0.2876 -0.0315 0.083 Uiso 1 1 calc R U . . .
N1 N 0.58912(8) 0.31821(7) 0.10111(3) 0.0298(3) Uani 1 1 d . . . . .
N2 N 0.51028(7) 0.07534(7) 0.02340(3) 0.0256(3) Uani 1 1 d . . . . .
N3 N 0.1250 0.1250 -0.04562(5) 0.0588(8) Uani 1 2 d S TU P . .
N4 N 0.13636(12) 0.36569(10) 0.01578(6) 0.0686(7) Uani 1 1 d . . . . .
O1 O 0.11834(7) -0.05212(6) 0.09634(2) 0.0320(3) Uani 1 1 d . . . . .
O2 O 0.21341(6) -0.09858(6) 0.10430(2) 0.0280(3) Uani 1 1 d . . . . .
O3 O 0.41561(7) -0.06224(7) 0.04832(3) 0.0392(3) Uani 1 1 d . . . . .
O4 O 0.40097(6) -0.01035(5) 0.01291(2) 0.0247(3) Uani 1 1 d . . . . .
O5 O 0.15808(16) 0.08831(12) -0.05626(3) 0.1082(11) Uani 1 1 d . U . . .
O6 O 0.53842(6) -0.05136(6) 0.02847(2) 0.0280(3) Uani 1 1 d . . . . .
H6A H 0.5016 -0.0653 0.0367 0.042 Uiso 1 1 d R U . . .
H6B H 0.5630 -0.0798 0.0248 0.042 Uiso 1 1 d 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
Ni1 O6 2.0484(12) 17_655 ?
Ni1 O6 2.0485(12) . ?
Ni1 O4 2.0705(11) . ?
Ni1 O4 2.0705(11) 17_655 ?
Ni1 N2 2.1219(14) . ?
Ni1 N2 2.1220(14) 17_655 ?
Ni2 N1 2.0537(15) 13_445 ?
Ni2 N1 2.0537(15) 16_545 ?
Ni2 O2 2.0943(12) . ?
Ni2 O2 2.0944(12) 4 ?
Ni2 O1 2.1283(13) 4 ?
Ni2 O1 2.1284(13) . ?
Ni2 C16 2.4419(17) 4 ?
Ni2 C16 2.4419(17) . ?
C1 N1 1.319(3) . ?
C1 C2 1.370(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(3) . ?
C3 C6 1.481(3) . ?
C4 C5 1.384(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.319(3) . ?
C5 H5 0.9300 . ?
C6 C10 1.383(3) . ?
C6 C7 1.387(3) . ?
C7 C8 1.376(3) . ?
C7 H7 0.9300 . ?
C8 N2 1.331(2) . ?
C8 H8 0.9300 . ?
C9 N2 1.339(2) . ?
C9 C10 1.379(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 O3 1.250(2) . ?
C11 O4 1.260(2) . ?
C11 C12 1.511(2) . ?
C12 C14 1.391(2) . ?
C12 C13 1.389(2) . ?
C13 C18 1.395(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.391(2) . ?
C14 H14 0.9300 . ?
C15 C17 1.391(2) . ?
C15 C16 1.495(2) . ?
C16 O1 1.259(2) . ?
C16 O2 1.266(2) . ?
C17 C18 1.388(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.487(2) . ?
C19 C21 1.389(2) . ?
C19 C20 1.394(2) . ?
C20 C19 1.394(2) 2 ?
C20 H20 0.9300 . ?
C21 C22 1.381(2) . ?
C21 H21 0.9300 . ?
C22 C21 1.381(2) 2 ?
C22 N3 1.479(4) . ?
C23 C24 1.374(4) . ?
C23 C27 1.385(4) . ?
C23 C23 1.488(4) 29 ?
C24 C25 1.386(3) . ?
C24 H24 0.9300 . ?
C25 N4 1.314(4) . ?
C25 H25 0.9300 . ?
C26 N4 1.317(4) . ?
C26 C27 1.387(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
N1 Ni2 2.0539(15) 13 ?
N3 O5 1.197(2) . ?
N3 O5 1.197(2) 2 ?
O6 H6A 0.8993 . ?
O6 H6B 0.8286 . ?

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 17_655 . ?
O6 Ni1 O4 87.87(5) 17_655 . ?
O6 Ni1 O4 92.13(5) . . ?
O6 Ni1 O4 92.14(5) 17_655 17_655 ?
O6 Ni1 O4 87.87(5) . 17_655 ?
O4 Ni1 O4 180.00(6) . 17_655 ?
O6 Ni1 N2 90.21(5) 17_655 . ?
O6 Ni1 N2 89.79(5) . . ?
O4 Ni1 N2 89.33(5) . . ?
O4 Ni1 N2 90.67(5) 17_655 . ?
O6 Ni1 N2 89.79(5) 17_655 17_655 ?
O6 Ni1 N2 90.21(5) . 17_655 ?
O4 Ni1 N2 90.68(5) . 17_655 ?
O4 Ni1 N2 89.32(5) 17_655 17_655 ?
N2 Ni1 N2 180.0 . 17_655 ?
N1 Ni2 N1 89.51(9) 13_445 16_545 ?
N1 Ni2 O2 96.21(6) 13_445 . ?
N1 Ni2 O2 100.67(5) 16_545 . ?
N1 Ni2 O2 100.67(5) 13_445 4 ?
N1 Ni2 O2 96.21(6) 16_545 4 ?
O2 Ni2 O2 156.16(7) . 4 ?
N1 Ni2 O1 162.90(5) 13_445 4 ?
N1 Ni2 O1 92.15(6) 16_545 4 ?
O2 Ni2 O1 100.20(5) . 4 ?
O2 Ni2 O1 62.23(5) 4 4 ?
N1 Ni2 O1 92.15(6) 13_445 . ?
N1 Ni2 O1 162.90(5) 16_545 . ?
O2 Ni2 O1 62.23(5) . . ?
O2 Ni2 O1 100.20(5) 4 . ?
O1 Ni2 O1 91.25(8) 4 . ?
N1 Ni2 C16 131.87(6) 13_445 4 ?
N1 Ni2 C16 94.19(6) 16_545 4 ?
O2 Ni2 C16 129.78(6) . 4 ?
O2 Ni2 C16 31.21(5) 4 4 ?
O1 Ni2 C16 31.03(5) 4 4 ?
O1 Ni2 C16 97.34(5) . 4 ?
N1 Ni2 C16 94.18(6) 13_445 . ?
N1 Ni2 C16 131.87(6) 16_545 . ?
O2 Ni2 C16 31.22(5) . . ?
O2 Ni2 C16 129.78(6) 4 . ?
O1 Ni2 C16 97.34(5) 4 . ?
O1 Ni2 C16 31.03(5) . . ?
C16 Ni2 C16 117.16(8) 4 . ?
N1 C1 C2 123.5(2) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 116.68(19) . . ?
C2 C3 C6 118.89(18) . . ?
C4 C3 C6 124.42(19) . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 123.7(2) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C10 C6 C7 117.14(17) . . ?
C10 C6 C3 122.31(17) . . ?
C7 C6 C3 120.42(17) . . ?
C8 C7 C6 119.49(18) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
N2 C8 C7 123.74(17) . . ?
N2 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
N2 C9 C10 123.41(18) . . ?
N2 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C9 C10 C6 119.52(18) . . ?
C9 C10 H10 120.2 . . ?
C6 C10 H10 120.2 . . ?
O3 C11 O4 125.50(16) . . ?
O3 C11 C12 117.85(15) . . ?
O4 C11 C12 116.61(15) . . ?
C14 C12 C13 119.77(15) . . ?
C14 C12 C11 120.07(15) . . ?
C13 C12 C11 120.12(15) . . ?
C12 C13 C18 121.03(15) . . ?
C12 C13 H13 119.5 . . ?
C18 C13 H13 119.5 . . ?
C12 C14 C15 119.64(15) . . ?
C12 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C17 C15 C14 120.09(15) . . ?
C17 C15 C16 119.39(15) . . ?
C14 C15 C16 120.49(15) . . ?
O1 C16 O2 119.62(15) . . ?
O1 C16 C15 119.92(15) . . ?
O2 C16 C15 120.41(15) . . ?
O1 C16 Ni2 60.60(9) . . ?
O2 C16 Ni2 59.05(8) . . ?
C15 C16 Ni2 175.80(13) . . ?
C15 C17 C18 120.80(15) . . ?
C15 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 118.63(15) . . ?
C17 C18 C19 120.16(15) . . ?
C13 C18 C19 121.20(15) . . ?
C21 C19 C20 118.75(17) . . ?
C21 C19 C18 120.45(15) . . ?
C20 C19 C18 120.78(16) . . ?
C19 C20 C19 122.1(2) 2 . ?
C19 C20 H20 118.9 2 . ?
C19 C20 H20 118.9 . . ?
C22 C21 C19 118.51(18) . . ?
C22 C21 H21 120.7 . . ?
C19 C21 H21 120.7 . . ?
C21 C22 C21 123.3(2) 2 . ?
C21 C22 N3 118.33(12) 2 . ?
C21 C22 N3 118.33(12) . . ?
C24 C23 C27 117.0(2) . . ?
C24 C23 C23 121.4(3) . 29 ?
C27 C23 C23 121.7(3) . 29 ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N4 C25 C24 124.1(3) . . ?
N4 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?
N4 C26 C27 124.4(3) . . ?
N4 C26 H26 117.8 . . ?
C27 C26 H26 117.8 . . ?
C23 C27 C26 118.8(3) . . ?
C23 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C5 N1 C1 116.32(18) . . ?
C5 N1 Ni2 123.10(13) . 13 ?
C1 N1 Ni2 120.46(14) . 13 ?
C8 N2 C9 116.63(16) . . ?
C8 N2 Ni1 120.61(12) . . ?
C9 N2 Ni1 122.75(13) . . ?
O5 N3 O5 123.9(3) . 2 ?
O5 N3 C22 118.05(15) . . ?
O5 N3 C22 118.05(15) 2 . ?
C25 N4 C26 116.3(2) . . ?
C16 O1 Ni2 88.37(10) . . ?
C16 O2 Ni2 89.73(10) . . ?
C11 O4 Ni1 128.99(11) . . ?
Ni1 O6 H6A 105.1 . . ?
Ni1 O6 H6B 119.0 . . ?
H6A O6 H6B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.1(5) . . . . ?
C1 C2 C3 C4 1.8(4) . . . . ?
C1 C2 C3 C6 -177.6(2) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C6 C3 C4 C5 178.5(3) . . . . ?
C3 C4 C5 N1 -1.1(5) . . . . ?
C2 C3 C6 C10 138.9(3) . . . . ?
C4 C3 C6 C10 -40.4(4) . . . . ?
C2 C3 C6 C7 -36.9(3) . . . . ?
C4 C3 C6 C7 143.8(3) . . . . ?
C10 C6 C7 C8 -1.8(3) . . . . ?
C3 C6 C7 C8 174.23(19) . . . . ?
C6 C7 C8 N2 -0.6(3) . . . . ?
N2 C9 C10 C6 -0.7(4) . . . . ?
C7 C6 C10 C9 2.4(3) . . . . ?
C3 C6 C10 C9 -173.5(2) . . . . ?
O3 C11 C12 C14 -9.4(2) . . . . ?
O4 C11 C12 C14 172.76(16) . . . . ?
O3 C11 C12 C13 168.32(17) . . . . ?
O4 C11 C12 C13 -9.6(2) . . . . ?
C14 C12 C13 C18 2.3(3) . . . . ?
C11 C12 C13 C18 -175.39(16) . . . . ?
C13 C12 C14 C15 -2.0(3) . . . . ?
C11 C12 C14 C15 175.69(15) . . . . ?
C12 C14 C15 C17 0.2(3) . . . . ?
C12 C14 C15 C16 178.18(16) . . . . ?
C17 C15 C16 O1 6.1(3) . . . . ?
C14 C15 C16 O1 -171.83(17) . . . . ?
C17 C15 C16 O2 -176.42(16) . . . . ?
C14 C15 C16 O2 5.6(3) . . . . ?
C14 C15 C17 C18 1.3(3) . . . . ?
C16 C15 C17 C18 -176.68(16) . . . . ?
C15 C17 C18 C13 -1.0(3) . . . . ?
C15 C17 C18 C19 178.60(16) . . . . ?
C12 C13 C18 C17 -0.8(3) . . . . ?
C12 C13 C18 C19 179.61(16) . . . . ?
C17 C18 C19 C21 -138.23(19) . . . . ?
C13 C18 C19 C21 41.4(3) . . . . ?
C17 C18 C19 C20 40.3(2) . . . . ?
C13 C18 C19 C20 -140.13(16) . . . . ?
C21 C19 C20 C19 0.39(12) . . . 2 ?
C18 C19 C20 C19 -178.13(18) . . . 2 ?
C20 C19 C21 C22 -0.8(2) . . . . ?
C18 C19 C21 C22 177.76(14) . . . . ?
C19 C21 C22 C21 0.39(12) . . . 2 ?
C19 C21 C22 N3 -179.61(12) . . . . ?
C27 C23 C24 C25 0.7(4) . . . . ?
C23 C23 C24 C25 -179.4(3) 29 . . . ?
C23 C24 C25 N4 0.5(5) . . . . ?
C24 C23 C27 C26 -1.2(4) . . . . ?
C23 C23 C27 C26 179.0(3) 29 . . . ?
N4 C26 C27 C23 0.6(5) . . . . ?
C4 C5 N1 C1 1.8(4) . . . . ?
C4 C5 N1 Ni2 -174.1(2) . . . 13 ?
C2 C1 N1 C5 -0.8(4) . . . . ?
C2 C1 N1 Ni2 175.3(2) . . . 13 ?
C7 C8 N2 C9 2.4(3) . . . . ?
C7 C8 N2 Ni1 -176.79(15) . . . . ?
C10 C9 N2 C8 -1.7(3) . . . . ?
C10 C9 N2 Ni1 177.46(17) . . . . ?
C21 C22 N3 O5 -178.0(2) 2 . . . ?
C21 C22 N3 O5 2.0(2) . . . . ?
C21 C22 N3 O5 2.0(2) 2 . . 2 ?
C21 C22 N3 O5 -178.0(2) . . . 2 ?
C24 C25 N4 C26 -1.0(4) . . . . ?
C27 C26 N4 C25 0.5(5) . . . . ?
O2 C16 O1 Ni2 -2.26(17) . . . . ?
C15 C16 O1 Ni2 175.20(14) . . . . ?
O1 C16 O2 Ni2 2.30(17) . . . . ?
C15 C16 O2 Ni2 -175.15(14) . . . . ?
O3 C11 O4 Ni1 -14.2(3) . . . . ?
C12 C11 O4 Ni1 163.49(11) . . . . ?

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.054



