# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2064223'
loop_
_audit_author_name
_audit_author_address
'Guoping Yong'
; University of Science and Technology of China
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-03-22 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            'C18 H18 Mn N2 O8'
_chemical_formula_weight         445.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   9.5330(3)
_cell_length_b                   9.6406(3)
_cell_length_c                   11.2374(4)
_cell_angle_alpha                73.591(3)
_cell_angle_beta                 89.342(3)
_cell_angle_gamma                70.111(3)
_cell_volume                     927.50(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2822
_cell_measurement_theta_min      4.3702
_cell_measurement_theta_max      70.0501

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_F_000             458
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.255
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6075
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.119
_diffrn_reflns_theta_max         70.048
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             3408
_reflns_number_gt                3327
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0866P)²+0.3866P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0093(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3408
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1188
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Mn1 Mn -0.35654(3) 0.71114(3) 0.17267(3) 0.01641(16) Uani 1 1 d . . . . .
O3 O 0.55327(19) 0.23813(18) 0.95181(16) 0.0230(4) Uani 1 1 d . . . . .
O1 O -0.17020(18) 0.7056(2) 0.27969(16) 0.0257(4) Uani 1 1 d . . . . .
O6 O -0.2006(2) 0.5540(2) 0.08381(17) 0.0276(4) Uani 1 1 d . . . . .
H4 H -0.2302 0.4772 0.0836 0.041 Uiso 1 1 d R U . . .
H3 H -0.1133 0.5072 0.1279 0.041 Uiso 1 1 d R U . . .
O4 O 0.7164(2) 0.3263(2) 1.01680(16) 0.0292(4) Uani 1 1 d . . . . .
O5 O -0.3280(2) 0.9120(2) 0.03452(18) 0.0325(4) Uani 1 1 d . . . . .
H2 H -0.3973 0.9943 0.0375 0.049 Uiso 1 1 d R U . . .
H1 H -0.3421 0.9071 -0.0387 0.049 Uiso 1 1 d R U . . .
N1 N 0.4447(2) 0.4904(2) 0.75541(16) 0.0152(4) Uani 1 1 d . . . . .
N2 N 0.5168(2) 1.1375(2) 0.72209(19) 0.0205(4) Uani 1 1 d . . . . .
O2 O 0.0199(2) 0.5234(3) 0.2339(2) 0.0506(6) Uani 1 1 d . . . . .
C1 C 0.5538(2) 0.4843(2) 0.83378(19) 0.0156(4) Uani 1 1 d . . . . .
C6 C 0.2678(2) 0.6227(2) 0.57229(19) 0.0165(4) Uani 1 1 d . . . . .
C2 C 0.6058(2) 0.6043(2) 0.8212(2) 0.0174(4) Uani 1 1 d . . . . .
H2A H 0.6859 0.5932 0.8740 0.021 Uiso 1 1 calc R U . . .
C3 C 0.5360(2) 0.7428(2) 0.7277(2) 0.0161(4) Uani 1 1 d . . . . .
C5 C 0.3794(2) 0.6228(2) 0.6627(2) 0.0157(4) Uani 1 1 d . . . . .
C17 C 0.6143(2) 0.3374(2) 0.9429(2) 0.0173(4) Uani 1 1 d . . . . .
C11 C 0.3049(2) 0.5036(3) 0.5180(2) 0.0188(4) Uani 1 1 d . . . . .
H11A H 0.3967 0.4232 0.5419 0.023 Uiso 1 1 calc R U . . .
O7 O 0.8668(3) 0.0522(3) 1.2045(3) 0.0656(8) Uani 1 1 d G . . . .
H6 H 0.8003 0.1288 1.1540 0.098 Uiso 1 1 d G U . . .
H5 H 0.8756 -0.0296 1.1857 0.098 Uiso 1 1 d G U . . .
C4 C 0.4197(2) 0.7525(2) 0.6495(2) 0.0183(4) Uani 1 1 d . . . . .
H4A H 0.3687 0.8447 0.5886 0.022 Uiso 1 1 calc R U . . .
C12 C 0.5849(2) 0.8757(2) 0.71723(19) 0.0170(4) Uani 1 1 d . . . . .
C10 C 0.2062(3) 0.5038(3) 0.4287(2) 0.0201(5) Uani 1 1 d . . . . .
H10A H 0.2329 0.4242 0.3923 0.024 Uiso 1 1 calc R U . . .
C16 C 0.4800(2) 1.0164(3) 0.7183(2) 0.0195(4) Uani 1 1 d . . . . .
H16A H 0.3793 1.0271 0.7163 0.023 Uiso 1 1 calc R U . . .
C9 C 0.0677(2) 0.6215(3) 0.3928(2) 0.0183(4) Uani 1 1 d . . . . .
C8 C 0.0285(3) 0.7395(3) 0.4488(2) 0.0224(5) Uani 1 1 d . . . . .
H8A H -0.0650 0.8175 0.4270 0.027 Uiso 1 1 calc R U . . .
C7 C 0.1281(3) 0.7412(3) 0.5369(2) 0.0226(5) Uani 1 1 d . . . . .
H7A H 0.1020 0.8216 0.5726 0.027 Uiso 1 1 calc R U . . .
C18 C -0.0355(3) 0.6157(3) 0.2950(2) 0.0219(5) Uani 1 1 d . . . . .
C13 C 0.7350(3) 0.8619(3) 0.7155(2) 0.0238(5) Uani 1 1 d . . . . .
H13A H 0.8087 0.7685 0.7170 0.029 Uiso 1 1 calc R U . . .
C15 C 0.6612(3) 1.1235(3) 0.7167(2) 0.0234(5) Uani 1 1 d . . . . .
H15A H 0.6877 1.2079 0.7167 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7726(3) 0.9898(3) 0.7113(2) 0.0267(5) Uani 1 1 d . . . . .
H14A H 0.8712 0.9856 0.7049 0.032 Uiso 1 1 calc R U . . .
O8 O -0.0347(4) 0.8373(7) 0.0149(6) 0.166(3) Uani 1 1 d G . . . .
H7 H 0.0424 0.7576 0.0460 0.250 Uiso 1 1 d G U . . .
H8 H -0.0149 0.8928 -0.0519 0.250 Uiso 1 1 d G 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
Mn1 O1 2.1337(17) . ?
Mn1 O3 2.1824(16) 2_566 ?
Mn1 O6 2.1889(17) . ?
Mn1 O5 2.2098(17) . ?
Mn1 N2 2.2975(19) 2_576 ?
Mn1 N1 2.3119(18) 2_566 ?
O3 C17 1.260(3) . ?
O3 Mn1 2.1825(16) 2_566 ?
O1 C18 1.262(3) . ?
O4 C17 1.244(3) . ?
N1 C1 1.345(3) . ?
N1 C5 1.351(3) . ?
N1 Mn1 2.3119(18) 2_566 ?
N2 C15 1.339(3) . ?
N2 C16 1.340(3) . ?
N2 Mn1 2.2975(19) 2_576 ?
O2 C18 1.249(3) . ?
C1 C2 1.379(3) . ?
C1 C17 1.523(3) . ?
C6 C11 1.389(3) . ?
C6 C7 1.399(3) . ?
C6 C5 1.480(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.384(3) . ?
C3 C12 1.480(3) . ?
C5 C4 1.398(3) . ?
C11 C10 1.382(3) . ?
C12 C16 1.388(3) . ?
C12 C13 1.392(3) . ?
C10 C9 1.388(3) . ?
C9 C8 1.392(3) . ?
C9 C18 1.508(3) . ?
C8 C7 1.388(3) . ?
C13 C14 1.385(3) . ?
C15 C14 1.380(3) . ?

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 Mn1 O3 169.42(7) . 2_566 ?
O1 Mn1 O6 89.03(7) . . ?
O3 Mn1 O6 95.52(6) 2_566 . ?
O1 Mn1 O5 85.98(7) . . ?
O3 Mn1 O5 84.43(7) 2_566 . ?
O6 Mn1 O5 90.61(7) . . ?
O1 Mn1 N2 89.76(7) . 2_576 ?
O3 Mn1 N2 86.28(7) 2_566 2_576 ?
O6 Mn1 N2 176.17(7) . 2_576 ?
O5 Mn1 N2 92.93(7) . 2_576 ?
O1 Mn1 N1 117.06(7) . 2_566 ?
O3 Mn1 N1 73.05(6) 2_566 2_566 ?
O6 Mn1 N1 83.60(7) . 2_566 ?
O5 Mn1 N1 156.01(7) . 2_566 ?
N2 Mn1 N1 93.72(6) 2_576 2_566 ?
C17 O3 Mn1 120.50(13) . 2_566 ?
C18 O1 Mn1 129.48(15) . . ?
C1 N1 C5 118.27(18) . . ?
C1 N1 Mn1 112.97(13) . 2_566 ?
C5 N1 Mn1 127.10(14) . 2_566 ?
C15 N2 C16 117.65(19) . . ?
C15 N2 Mn1 122.82(15) . 2_576 ?
C16 N2 Mn1 112.89(15) . 2_576 ?
N1 C1 C2 123.20(19) . . ?
N1 C1 C17 115.99(18) . . ?
C2 C1 C17 120.77(19) . . ?
C11 C6 C7 119.0(2) . . ?
C11 C6 C5 118.90(19) . . ?
C7 C6 C5 122.05(19) . . ?
C1 C2 C3 118.7(2) . . ?
C4 C3 C2 118.50(19) . . ?
C4 C3 C12 122.03(19) . . ?
C2 C3 C12 119.45(19) . . ?
N1 C5 C4 121.53(19) . . ?
N1 C5 C6 117.15(18) . . ?
C4 C5 C6 121.27(19) . . ?
O4 C17 O3 125.4(2) . . ?
O4 C17 C1 118.05(19) . . ?
O3 C17 C1 116.50(18) . . ?
C10 C11 C6 120.4(2) . . ?
C3 C4 C5 119.59(19) . . ?
C16 C12 C13 118.2(2) . . ?
C16 C12 C3 119.5(2) . . ?
C13 C12 C3 122.2(2) . . ?
C11 C10 C9 120.8(2) . . ?
N2 C16 C12 123.2(2) . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 C18 118.5(2) . . ?
C8 C9 C18 122.4(2) . . ?
C7 C8 C9 120.3(2) . . ?
C8 C7 C6 120.3(2) . . ?
O2 C18 O1 124.9(2) . . ?
O2 C18 C9 117.2(2) . . ?
O1 C18 C9 117.9(2) . . ?
C14 C13 C12 118.8(2) . . ?
N2 C15 C14 123.1(2) . . ?
C15 C14 C13 118.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -2.5(3) . . . . ?
Mn1 N1 C1 C2 -168.85(17) 2_566 . . . ?
C5 N1 C1 C17 175.03(18) . . . . ?
Mn1 N1 C1 C17 8.7(2) 2_566 . . . ?
N1 C1 C2 C3 4.3(3) . . . . ?
C17 C1 C2 C3 -173.16(19) . . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
C1 C2 C3 C12 176.68(19) . . . . ?
C1 N1 C5 C4 -1.9(3) . . . . ?
Mn1 N1 C5 C4 162.29(15) 2_566 . . . ?
C1 N1 C5 C6 175.56(18) . . . . ?
Mn1 N1 C5 C6 -20.2(3) 2_566 . . . ?
C11 C6 C5 N1 -49.5(3) . . . . ?
C7 C6 C5 N1 132.5(2) . . . . ?
C11 C6 C5 C4 127.9(2) . . . . ?
C7 C6 C5 C4 -50.0(3) . . . . ?
Mn1 O3 C17 O4 172.17(18) 2_566 . . . ?
Mn1 O3 C17 C1 -6.2(3) 2_566 . . . ?
N1 C1 C17 O4 179.2(2) . . . . ?
C2 C1 C17 O4 -3.2(3) . . . . ?
N1 C1 C17 O3 -2.3(3) . . . . ?
C2 C1 C17 O3 175.3(2) . . . . ?
C7 C6 C11 C10 1.2(3) . . . . ?
C5 C6 C11 C10 -176.9(2) . . . . ?
C2 C3 C4 C5 -2.6(3) . . . . ?
C12 C3 C4 C5 179.25(19) . . . . ?
N1 C5 C4 C3 4.4(3) . . . . ?
C6 C5 C4 C3 -172.9(2) . . . . ?
C4 C3 C12 C16 52.9(3) . . . . ?
C2 C3 C12 C16 -125.3(2) . . . . ?
C4 C3 C12 C13 -131.9(2) . . . . ?
C2 C3 C12 C13 49.9(3) . . . . ?
C6 C11 C10 C9 -0.9(3) . . . . ?
C15 N2 C16 C12 4.3(3) . . . . ?
Mn1 N2 C16 C12 -148.02(18) 2_576 . . . ?
C13 C12 C16 N2 -2.4(3) . . . . ?
C3 C12 C16 N2 173.0(2) . . . . ?
C11 C10 C9 C8 -0.6(3) . . . . ?
C11 C10 C9 C18 -179.9(2) . . . . ?
C10 C9 C8 C7 1.7(3) . . . . ?
C18 C9 C8 C7 -179.0(2) . . . . ?
C9 C8 C7 C6 -1.4(4) . . . . ?
C11 C6 C7 C8 0.0(3) . . . . ?
C5 C6 C7 C8 177.9(2) . . . . ?
Mn1 O1 C18 O2 11.0(4) . . . . ?
Mn1 O1 C18 C9 -170.12(14) . . . . ?
C10 C9 C18 O2 -14.0(3) . . . . ?
C8 C9 C18 O2 166.6(2) . . . . ?
C10 C9 C18 O1 167.0(2) . . . . ?
C8 C9 C18 O1 -12.3(3) . . . . ?
C16 C12 C13 C14 -1.8(3) . . . . ?
C3 C12 C13 C14 -177.0(2) . . . . ?
C16 N2 C15 C14 -2.0(4) . . . . ?
Mn1 N2 C15 C14 147.4(2) 2_576 . . . ?
N2 C15 C14 C13 -2.1(4) . . . . ?
C12 C13 C14 C15 3.9(4) . . . . ?

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.088



#===END 

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2064224'
loop_
_audit_author_name
_audit_author_address
'Guoping Yong'
; University of Science and Technology of China
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-03-22 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            'C36 H24 Cd2 Cl2 N4 O9'
_chemical_formula_weight         952.30

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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                   20.5062(3)
_cell_length_b                   6.46920(10)
_cell_length_c                   27.8762(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.9570(10)
_cell_angle_gamma                90
_cell_volume                     3678.05(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2901
_cell_measurement_theta_min      4.0873
_cell_measurement_theta_max      70.0706

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_F_000             1876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.361
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3378
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.997
_diffrn_reflns_theta_max         25.678
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3378
_reflns_number_gt                3195
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0715P)²+35.6433P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00208(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3378
_refine_ls_number_parameters     247
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1311
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.181
_refine_ls_shift/su_mean         0.015

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
Cd1 Cd 0.18249(2) 0.66299(2) 0.10434(2) 0.02333(3) Uani 1 1 d . . . . .
Cl1 Cl 0.16972(6) 1.00719(19) 0.09435(4) 0.1296(4) Uani 1 1 d . . . . .
O1 O 0.17423(6) 0.64995(16) 0.18567(4) 0.0359(3) Uani 1 1 d . . . . .
O2 O 0.18558(6) 0.34782(17) 0.15111(4) 0.0388(3) Uani 1 1 d . . . . .
C10 C 0.15848(8) 0.1454(2) 0.23769(6) 0.0318(4) Uani 1 1 d . . . . .
H10A H 0.1519 0.0680 0.2095 0.038 Uiso 1 1 calc R U . . .
C6 C 0.16409(7) 0.1653(2) 0.32426(5) 0.0286(4) Uani 1 1 d . . . . .
C9 C 0.17494(7) 0.3524(2) 0.23578(5) 0.0290(4) Uani 1 1 d . . . . .
C11 C 0.15191(7) 0.0547(2) 0.28174(5) 0.0316(4) Uani 1 1 d . . . . .
H11A H 0.1391 -0.0829 0.2829 0.038 Uiso 1 1 calc R U . . .
C18 C 0.17859(7) 0.4560(2) 0.18800(5) 0.0298(4) Uani 1 1 d . . . . .
C5 C 0.15739(7) 0.0633(2) 0.37088(5) 0.0262(4) Uani 1 1 d . . . . .
C7 C 0.18261(8) 0.3715(2) 0.32233(5) 0.0313(4) Uani 1 1 d . . . . .
H7A H 0.1919 0.4464 0.3507 0.038 Uiso 1 1 calc R U . . .
C8 C 0.18724(7) 0.4653(2) 0.27828(5) 0.0314(4) Uani 1 1 d . . . . .
H8A H 0.1986 0.6042 0.2770 0.038 Uiso 1 1 calc R U . . .
C3 C 0.09839(7) -0.1622(2) 0.42040(6) 0.0300(4) Uani 1 1 d . . . . .
C4 C 0.10274(7) -0.0598(3) 0.37712(5) 0.0333(4) Uani 1 1 d . . . . .
H4A H 0.0692 -0.0730 0.3521 0.040 Uiso 1 1 calc R U . . .
N1 N 0.20677(5) 0.08494(18) 0.40640(4) 0.0230(3) Uani 1 1 d . . . . .
C12 C 0.04556(7) -0.3138(2) 0.42593(5) 0.0301(4) Uani 1 1 d . . . . .
C15 C 0.01111(9) -0.6502(3) 0.44702(7) 0.0393(5) Uani 1 1 d . . . . .
H15A H 0.0204 -0.7827 0.4588 0.047 Uiso 1 1 calc R U . . .
C1 C 0.20157(6) -0.0069(2) 0.44889(5) 0.0248(3) Uani 1 1 d . . . . .
C16 C 0.06063(7) -0.5095(3) 0.44449(6) 0.0364(4) Uani 1 1 d . . . . .
H16A H 0.1037 -0.5445 0.4550 0.044 Uiso 1 1 calc R U . . .
C2 C 0.14820(7) -0.1276(2) 0.45771(5) 0.0285(4) Uani 1 1 d . . . . .
H2A H 0.1456 -0.1847 0.4881 0.034 Uiso 1 1 calc R U . . .
C13 C -0.02016(7) -0.2697(3) 0.41140(5) 0.0310(4) Uani 1 1 d . . . . .
H13A H -0.0308 -0.1394 0.3988 0.037 Uiso 1 1 calc R U . . .
O3 O 0.25256(5) -0.02666(19) 0.52919(4) 0.0363(3) Uani 1 1 d . . . . .
N2 N -0.06817(6) -0.4044(2) 0.41465(5) 0.0320(3) Uani 1 1 d . . . . .
C17 C 0.26040(7) 0.0127(2) 0.48687(5) 0.0250(3) Uani 1 1 d . . . . .
C14 C -0.05223(8) -0.5942(3) 0.43208(6) 0.0364(4) Uani 1 1 d . . . . .
H14A H -0.0855 -0.6907 0.4340 0.044 Uiso 1 1 calc R U . . .
O4 O 0.31384(5) 0.06098(19) 0.47233(4) 0.0335(3) Uani 1 1 d . . . . .
O5 O 0.0000 0.4017(7) 0.2500 0.205(3) Uani 1 2 d DS T P . .
H2 H -0.007(2) 0.3652(11) 0.2202(2) 0.18(2) Uiso 1 1 d D . . . .
H3 H 0.0000 0.5346(8) 0.2500 0.26(4) Uiso 1 2 d DS . 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
Cd1 O4 2.2455(10) 4 ?
Cd1 Cl1 2.2560(12) . ?
Cd1 O1 2.2924(11) . ?
Cd1 N1 2.3753(11) 4 ?
Cd1 N2 2.3892(12) 2_565 ?
Cd1 O2 2.4173(11) . ?
Cd1 C18 2.6975(15) . ?
O1 C18 1.2591(19) . ?
O2 C18 1.2644(19) . ?
C10 C11 1.380(2) . ?
C10 C9 1.383(2) . ?
C6 C11 1.385(2) . ?
C6 C7 1.390(2) . ?
C6 C5 1.477(2) . ?
C9 C8 1.392(2) . ?
C9 C18 1.500(2) . ?
C5 N1 1.3482(17) . ?
C5 C4 1.400(2) . ?
C7 C8 1.382(2) . ?
C3 C4 1.387(2) . ?
C3 C2 1.398(2) . ?
C3 C12 1.481(2) . ?
N1 C1 1.3393(18) . ?
N1 Cd1 2.3753(11) 4_545 ?
C12 C16 1.391(2) . ?
C12 C13 1.396(2) . ?
C15 C16 1.371(2) . ?
C15 C14 1.371(2) . ?
C1 C2 1.387(2) . ?
C1 C17 1.5256(18) . ?
C13 N2 1.325(2) . ?
O3 C17 1.2336(17) . ?
N2 C14 1.348(2) . ?
N2 Cd1 2.3892(12) 2_545 ?
C17 O4 1.2468(17) . ?
O4 Cd1 2.2457(10) 4_545 ?

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 Cd1 Cl1 100.80(4) 4 . ?
O4 Cd1 O1 160.68(4) 4 . ?
Cl1 Cd1 O1 97.99(4) . . ?
O4 Cd1 N1 71.98(4) 4 4 ?
Cl1 Cd1 N1 107.13(4) . 4 ?
O1 Cd1 N1 106.65(4) . 4 ?
O4 Cd1 N2 82.21(4) 4 2_565 ?
Cl1 Cd1 N2 93.10(5) . 2_565 ?
O1 Cd1 N2 92.34(4) . 2_565 ?
N1 Cd1 N2 149.56(4) 4 2_565 ?
O4 Cd1 O2 105.30(4) 4 . ?
Cl1 Cd1 O2 153.55(4) . . ?
O1 Cd1 O2 55.68(4) . . ?
N1 Cd1 O2 85.23(4) 4 . ?
N2 Cd1 O2 86.32(5) 2_565 . ?
O4 Cd1 C18 133.15(4) 4 . ?
Cl1 Cd1 C18 125.68(4) . . ?
O1 Cd1 C18 27.74(4) . . ?
N1 Cd1 C18 96.78(4) 4 . ?
N2 Cd1 C18 89.11(4) 2_565 . ?
O2 Cd1 C18 27.94(4) . . ?
C18 O1 Cd1 94.33(9) . . ?
C18 O2 Cd1 88.45(9) . . ?
C11 C10 C9 119.51(14) . . ?
C11 C6 C7 119.26(14) . . ?
C11 C6 C5 119.81(13) . . ?
C7 C6 C5 120.92(13) . . ?
C10 C9 C8 119.90(14) . . ?
C10 C9 C18 120.10(14) . . ?
C8 C9 C18 119.99(13) . . ?
C10 C11 C6 121.07(15) . . ?
O1 C18 O2 121.54(14) . . ?
O1 C18 C9 118.77(13) . . ?
O2 C18 C9 119.69(14) . . ?
O1 C18 Cd1 57.93(8) . . ?
O2 C18 Cd1 63.61(8) . . ?
C9 C18 Cd1 176.60(11) . . ?
N1 C5 C4 121.18(13) . . ?
N1 C5 C6 117.93(12) . . ?
C4 C5 C6 120.82(12) . . ?
C8 C7 C6 120.00(14) . . ?
C7 C8 C9 120.19(14) . . ?
C4 C3 C2 117.55(14) . . ?
C4 C3 C12 121.36(13) . . ?
C2 C3 C12 120.96(14) . . ?
C3 C4 C5 120.27(13) . . ?
C1 N1 C5 118.73(12) . . ?
C1 N1 Cd1 111.76(8) . 4_545 ?
C5 N1 Cd1 125.77(9) . 4_545 ?
C16 C12 C13 117.68(14) . . ?
C16 C12 C3 120.33(13) . . ?
C13 C12 C3 121.95(14) . . ?
C16 C15 C14 119.48(16) . . ?
N1 C1 C2 122.91(12) . . ?
N1 C1 C17 116.55(12) . . ?
C2 C1 C17 120.37(12) . . ?
C15 C16 C12 119.12(14) . . ?
C1 C2 C3 119.16(14) . . ?
N2 C13 C12 123.22(15) . . ?
C13 N2 C14 118.00(13) . . ?
C13 N2 Cd1 125.73(11) . 2_545 ?
C14 N2 Cd1 116.21(10) . 2_545 ?
O3 C17 O4 124.67(12) . . ?
O3 C17 C1 118.31(12) . . ?
O4 C17 C1 116.97(12) . . ?
N2 C14 C15 122.48(15) . . ?
C17 O4 Cd1 120.03(8) . 4_545 ?

_refine_diff_density_max         1.376
_refine_diff_density_min         -1.667
_refine_diff_density_rms         0.154



#===END 

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2064225'
loop_
_audit_author_name
_audit_author_address
'Guoping Yong'
; University of Science and Technology of China
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-03-22 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            'C18 H12 Co N2 O5'
_chemical_formula_weight         395.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   6.3178(2)
_cell_length_b                   19.3847(8)
_cell_length_c                   27.9152(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3418.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2815
_cell_measurement_theta_min      4.6328
_cell_measurement_theta_max      70.0821

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    8.165
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7698
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.562
_diffrn_reflns_theta_max         70.069
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3158
_reflns_number_gt                2289
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0606P)²+1.7391P] 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         3158
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1710
_refine_ls_wR_factor_gt          0.1516
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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 0.46112(13) 0.21195(4) 0.35542(3) 0.0282(3) Uani 1 1 d . . . . .
O5 O 0.1508(5) 0.24331(18) 0.34948(12) 0.0334(8) Uani 1 1 d . . . . .
H2 H 0.0647 0.2091 0.3548 0.050 Uiso 1 1 d R U . . .
H1 H 0.1260 0.2590 0.3208 0.050 Uiso 1 1 d R U . . .
O2 O 0.6518(5) 0.30487(18) 0.23420(11) 0.0340(8) Uani 1 1 d . . . . .
O1 O 0.5531(6) 0.22503(17) 0.28723(12) 0.0339(8) Uani 1 1 d . . . . .
O3 O -0.0088(6) 0.3126(2) 0.57249(12) 0.0386(9) Uani 1 1 d . . . . .
O4 O 0.2869(6) 0.31490(19) 0.61323(12) 0.0411(9) Uani 1 1 d . . . . .
N1 N 0.5789(6) 0.3215(2) 0.35845(13) 0.0286(9) Uani 1 1 d . . . . .
N2 N 1.1173(7) 0.6065(2) 0.33906(16) 0.0370(10) Uani 1 1 d . . . . .
C1 C 0.6679(7) 0.3345(2) 0.31551(16) 0.0255(10) Uani 1 1 d . . . . .
C6 C 0.5095(8) 0.3553(3) 0.44102(17) 0.0308(11) Uani 1 1 d . . . . .
C9 C 0.3019(8) 0.3333(2) 0.52811(16) 0.0294(11) Uani 1 1 d . . . . .
C17 C 0.6200(8) 0.2842(2) 0.27596(17) 0.0291(11) Uani 1 1 d . . . . .
C5 C 0.6203(8) 0.3660(3) 0.39482(17) 0.0317(11) Uani 1 1 d . . . . .
C3 C 0.8585(8) 0.4323(3) 0.34527(17) 0.0327(11) Uani 1 1 d . . . . .
C18 C 0.1889(8) 0.3195(2) 0.57394(18) 0.0317(11) Uani 1 1 d . . . . .
C12 C 1.0171(8) 0.4870(3) 0.33653(18) 0.0328(12) Uani 1 1 d . . . . .
C11 C 0.3012(9) 0.3337(3) 0.44166(17) 0.0362(12) Uani 1 1 d . . . . .
H11A H 0.2297 0.3268 0.4129 0.043 Uiso 1 1 calc R U . . .
C2 C 0.8055(8) 0.3885(2) 0.30759(17) 0.0299(11) Uani 1 1 d . . . . .
H2A H 0.8626 0.3956 0.2773 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7596(8) 0.4212(2) 0.38887(18) 0.0352(12) Uani 1 1 d . . . . .
H4A H 0.7862 0.4508 0.4144 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1979(9) 0.3223(3) 0.48458(18) 0.0373(12) Uani 1 1 d . . . . .
H10A H 0.0582 0.3072 0.4845 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6139(9) 0.3675(3) 0.48451(17) 0.0380(12) Uani 1 1 d . . . . .
H7A H 0.7527 0.3835 0.4846 0.046 Uiso 1 1 calc R U . . .
C13 C 0.9828(8) 0.5551(3) 0.34939(18) 0.0344(12) Uani 1 1 d . . . . .
H13A H 0.8598 0.5657 0.3661 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5088(8) 0.3555(3) 0.52750(18) 0.0349(12) Uani 1 1 d . . . . .
H8A H 0.5795 0.3627 0.5563 0.042 Uiso 1 1 calc R U . . .
C16 C 1.2021(9) 0.4718(3) 0.3123(2) 0.0465(15) Uani 1 1 d . . . . .
H16A H 1.2325 0.4267 0.3033 0.056 Uiso 1 1 calc R U . . .
C14 C 1.2904(9) 0.5903(3) 0.3147(2) 0.0511(16) Uani 1 1 d . . . . .
H14A H 1.3825 0.6255 0.3060 0.061 Uiso 1 1 calc R U . . .
C15 C 1.3398(10) 0.5241(3) 0.3019(3) 0.0588(19) Uani 1 1 d . . . . .
H15A H 1.4663 0.5147 0.2861 0.071 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
Co1 O1 2.006(3) . ?
Co1 O5 2.059(3) . ?
Co1 O3 2.077(4) 4_556 ?
Co1 N2 2.151(4) 8_755 ?
Co1 N1 2.252(4) . ?
Co1 O4 2.296(4) 4_556 ?
Co1 C18 2.516(5) 4_556 ?
O5 H2 0.8714 . ?
O5 H1 0.8704 . ?
O2 C17 1.249(6) . ?
O1 C17 1.261(6) . ?
O3 C18 1.257(6) . ?
O3 Co1 2.077(4) 4_456 ?
O4 C18 1.263(6) . ?
O4 Co1 2.296(4) 4_456 ?
N1 C1 1.348(6) . ?
N1 C5 1.358(6) . ?
N2 C14 1.326(7) . ?
N2 C13 1.342(6) . ?
N2 Co1 2.151(4) 8_765 ?
C1 C2 1.377(6) . ?
C1 C17 1.505(6) . ?
C6 C11 1.381(7) . ?
C6 C7 1.402(7) . ?
C6 C5 1.482(6) . ?
C9 C8 1.376(7) . ?
C9 C10 1.398(7) . ?
C9 C18 1.490(6) . ?
C5 C4 1.396(7) . ?
C3 C4 1.385(6) . ?
C3 C2 1.393(7) . ?
C3 C12 1.480(7) . ?
C18 Co1 2.516(5) 4_456 ?
C12 C16 1.382(7) . ?
C12 C13 1.384(7) . ?
C11 C10 1.382(7) . ?
C11 H11A 0.9300 . ?
C2 H2A 0.9300 . ?
C4 H4A 0.9300 . ?
C10 H10A 0.9300 . ?
C7 C8 1.391(7) . ?
C7 H7A 0.9300 . ?
C13 H13A 0.9300 . ?
C8 H8A 0.9300 . ?
C16 C15 1.367(8) . ?
C16 H16A 0.9300 . ?
C14 C15 1.369(8) . ?
C14 H14A 0.9300 . ?
C15 H15A 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
O1 Co1 O5 99.33(14) . . ?
O1 Co1 O3 157.20(15) . 4_556 ?
O5 Co1 O3 103.46(14) . 4_556 ?
O1 Co1 N2 89.16(16) . 8_755 ?
O5 Co1 N2 92.53(16) . 8_755 ?
O3 Co1 N2 90.52(16) 4_556 8_755 ?
O1 Co1 N1 79.67(14) . . ?
O5 Co1 N1 92.25(14) . . ?
O3 Co1 N1 98.60(15) 4_556 . ?
N2 Co1 N1 168.43(16) 8_755 . ?
O1 Co1 O4 97.50(14) . 4_556 ?
O5 Co1 O4 161.98(13) . 4_556 ?
O3 Co1 O4 59.79(13) 4_556 4_556 ?
N2 Co1 O4 94.13(15) 8_755 4_556 ?
N1 Co1 O4 84.44(14) . 4_556 ?
O1 Co1 C18 127.48(16) . 4_556 ?
O5 Co1 C18 132.77(16) . 4_556 ?
O3 Co1 C18 29.85(15) 4_556 4_556 ?
N2 Co1 C18 93.92(16) 8_755 4_556 ?
N1 Co1 C18 90.56(15) . 4_556 ?
O4 Co1 C18 29.98(14) 4_556 4_556 ?
Co1 O5 H2 110.9 . . ?
Co1 O5 H1 110.4 . . ?
H2 O5 H1 108.1 . . ?
C17 O1 Co1 116.7(3) . . ?
C18 O3 Co1 94.8(3) . 4_456 ?
C18 O4 Co1 84.7(3) . 4_456 ?
C1 N1 C5 117.8(4) . . ?
C1 N1 Co1 106.3(3) . . ?
C5 N1 Co1 133.7(3) . . ?
C14 N2 C13 117.1(4) . . ?
C14 N2 Co1 121.7(4) . 8_765 ?
C13 N2 Co1 121.0(3) . 8_765 ?
N1 C1 C2 123.2(4) . . ?
N1 C1 C17 116.6(4) . . ?
C2 C1 C17 120.1(4) . . ?
C11 C6 C7 119.2(5) . . ?
C11 C6 C5 120.2(5) . . ?
C7 C6 C5 120.5(4) . . ?
C8 C9 C10 118.9(5) . . ?
C8 C9 C18 121.5(5) . . ?
C10 C9 C18 119.6(5) . . ?
O2 C17 O1 125.4(4) . . ?
O2 C17 C1 116.4(4) . . ?
O1 C17 C1 118.3(4) . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C6 118.1(4) . . ?
C4 C5 C6 120.6(4) . . ?
C4 C3 C2 117.5(5) . . ?
C4 C3 C12 124.1(5) . . ?
C2 C3 C12 118.4(4) . . ?
O3 C18 O4 120.5(5) . . ?
O3 C18 C9 117.9(5) . . ?
O4 C18 C9 121.6(5) . . ?
O3 C18 Co1 55.3(3) . 4_456 ?
O4 C18 Co1 65.3(3) . 4_456 ?
C9 C18 Co1 172.3(4) . 4_456 ?
C16 C12 C13 117.6(5) . . ?
C16 C12 C3 120.0(5) . . ?
C13 C12 C3 122.4(5) . . ?
C6 C11 C10 120.6(5) . . ?
C6 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C1 C2 C3 119.6(4) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C8 C7 C6 119.6(5) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
N2 C13 C12 123.6(5) . . ?
N2 C13 H13A 118.2 . . ?
C12 C13 H13A 118.2 . . ?
C9 C8 C7 121.1(5) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C15 C16 C12 118.9(5) . . ?
C15 C16 H16A 120.5 . . ?
C12 C16 H16A 120.5 . . ?
N2 C14 C15 123.1(5) . . ?
N2 C14 H14A 118.5 . . ?
C15 C14 H14A 118.5 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 3.3(7) . . . . ?
Co1 N1 C1 C2 -162.2(4) . . . . ?
C5 N1 C1 C17 179.7(4) . . . . ?
Co1 N1 C1 C17 14.3(5) . . . . ?
Co1 O1 C17 O2 -168.0(4) . . . . ?
Co1 O1 C17 C1 12.5(6) . . . . ?
N1 C1 C17 O2 161.2(4) . . . . ?
C2 C1 C17 O2 -22.2(7) . . . . ?
N1 C1 C17 O1 -19.2(7) . . . . ?
C2 C1 C17 O1 157.4(4) . . . . ?
C1 N1 C5 C4 -3.6(7) . . . . ?
Co1 N1 C5 C4 156.9(4) . . . . ?
C1 N1 C5 C6 175.1(4) . . . . ?
Co1 N1 C5 C6 -24.4(7) . . . . ?
C11 C6 C5 N1 -37.6(7) . . . . ?
C7 C6 C5 N1 142.9(5) . . . . ?
C11 C6 C5 C4 141.1(5) . . . . ?
C7 C6 C5 C4 -38.4(7) . . . . ?
Co1 O3 C18 O4 -4.5(5) 4_456 . . . ?
Co1 O3 C18 C9 175.7(4) 4_456 . . . ?
Co1 O4 C18 O3 4.1(5) 4_456 . . . ?
Co1 O4 C18 C9 -176.1(4) 4_456 . . . ?
C8 C9 C18 O3 166.3(5) . . . . ?
C10 C9 C18 O3 -14.9(7) . . . . ?
C8 C9 C18 O4 -13.5(7) . . . . ?
C10 C9 C18 O4 165.3(5) . . . . ?
C4 C3 C12 C16 134.0(6) . . . . ?
C2 C3 C12 C16 -45.6(7) . . . . ?
C4 C3 C12 C13 -49.7(8) . . . . ?
C2 C3 C12 C13 130.7(5) . . . . ?
C7 C6 C11 C10 -1.8(8) . . . . ?
C5 C6 C11 C10 178.7(5) . . . . ?
N1 C1 C2 C3 0.3(7) . . . . ?
C17 C1 C2 C3 -176.1(4) . . . . ?
C4 C3 C2 C1 -3.4(7) . . . . ?
C12 C3 C2 C1 176.2(4) . . . . ?
C2 C3 C4 C5 3.0(8) . . . . ?
C12 C3 C4 C5 -176.5(5) . . . . ?
N1 C5 C4 C3 0.5(8) . . . . ?
C6 C5 C4 C3 -178.2(5) . . . . ?
C6 C11 C10 C9 0.8(8) . . . . ?
C8 C9 C10 C11 -0.1(8) . . . . ?
C18 C9 C10 C11 -178.9(5) . . . . ?
C11 C6 C7 C8 2.1(8) . . . . ?
C5 C6 C7 C8 -178.4(5) . . . . ?
C14 N2 C13 C12 0.7(8) . . . . ?
Co1 N2 C13 C12 174.9(4) 8_765 . . . ?
C16 C12 C13 N2 1.0(8) . . . . ?
C3 C12 C13 N2 -175.4(5) . . . . ?
C10 C9 C8 C7 0.4(8) . . . . ?
C18 C9 C8 C7 179.2(5) . . . . ?
C6 C7 C8 C9 -1.4(8) . . . . ?
C13 C12 C16 C15 -0.8(9) . . . . ?
C3 C12 C16 C15 175.7(6) . . . . ?
C13 N2 C14 C15 -2.8(10) . . . . ?
Co1 N2 C14 C15 -177.0(6) 8_765 . . . ?
C12 C16 C15 C14 -1.1(11) . . . . ?
N2 C14 C15 C16 3.1(11) . . . . ?

_refine_diff_density_max         0.845
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.089



#===END 

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2064226'
loop_
_audit_author_name
_audit_author_address
'Guoping Yong'
; University of Science and Technology of China
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-03-22 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            'C36 H28 N4 Ni2 O12'
_chemical_formula_weight         826.00

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   18.542(4)
_cell_length_b                   14.847(3)
_cell_length_c                   27.876(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7674(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2802
_cell_measurement_theta_min      4.2401
_cell_measurement_theta_max      70.0103

_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             3392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.047
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7202
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.828
_diffrn_reflns_theta_max         25.669
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7202
_reflns_number_gt                6623
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1237P)²+5.7104P] 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         7202
_refine_ls_number_parameters     515
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1611
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.022
_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 0.20033(2) 0.01340(3) 0.26065(2) 0.03613(15) Uani 1 1 d . . . . .
Ni2 Ni 0.42082(2) 0.28103(3) 0.00139(2) 0.03870(15) Uani 1 1 d . . . . .
O5 O 0.27643(8) 0.07688(11) 0.21906(6) 0.0219(3) Uani 1 1 d . . . . .
O7 O 0.48203(9) 0.36313(13) -0.03848(6) 0.0290(4) Uani 1 1 d . . . . .
O10 O 0.15395(9) 0.13662(12) 0.28206(7) 0.0294(4) Uani 1 1 d D . . . .
N3 N 0.51007(10) 0.30485(14) 0.05162(7) 0.0214(4) Uani 1 1 d . . . . .
O9 O 0.25445(11) -0.10206(12) 0.23796(7) 0.0345(4) Uani 1 1 d D . . . .
H1 H 0.2918 -0.1079 0.2534 0.052 Uiso 1 1 calc DR U . . .
O6 O 0.26498(11) 0.21909(12) 0.24268(7) 0.0356(5) Uani 1 1 d . . . . .
O1 O 0.13141(9) -0.05966(14) 0.30167(7) 0.0329(4) Uani 1 1 d . . . . .
O3 O 0.35174(9) 0.21487(12) 0.04427(6) 0.0281(4) Uani 1 1 d . . . . .
N1 N 0.11210(10) -0.00379(13) 0.21131(7) 0.0206(4) Uani 1 1 d . . . . .
O12 O 0.35762(10) 0.39208(14) 0.02042(8) 0.0366(4) Uani 1 1 d D . . . .
O8 O 0.57804(10) 0.45204(14) -0.03512(7) 0.0346(4) Uani 1 1 d . . . . .
C1 C 0.05539(12) -0.04174(17) 0.23476(8) 0.0231(5) Uani 1 1 d . . . . .
C35 C 0.54002(12) 0.39064(17) -0.01952(8) 0.0236(5) Uani 1 1 d . . . . .
C21 C 0.65601(12) 0.28352(16) 0.07714(8) 0.0233(5) Uani 1 1 d . . . . .
C36 C 0.29485(11) 0.15780(16) 0.21886(8) 0.0205(4) Uani 1 1 d . . . . .
C30 C 0.73306(12) 0.26876(16) 0.08848(9) 0.0235(5) Uani 1 1 d . . . . .
C19 C 0.56318(12) 0.34118(16) 0.02547(8) 0.0212(4) Uani 1 1 d . . . . .
C27 C 0.35738(12) 0.18347(16) 0.18667(8) 0.0209(4) Uani 1 1 d . . . . .
C23 C 0.52897(12) 0.26213(16) 0.09286(8) 0.0223(5) Uani 1 1 d . . . . .
C26 C 0.36315(13) 0.27028(16) 0.16973(9) 0.0277(5) Uani 1 1 d . . . . .
H26A H 0.3297 0.3132 0.1795 0.033 Uiso 1 1 calc R U . . .
C20 C 0.63562(12) 0.33330(17) 0.03690(8) 0.0236(5) Uani 1 1 d . . . . .
H20A H 0.6704 0.3610 0.0179 0.028 Uiso 1 1 calc R U . . .
C25 C 0.41749(14) 0.29477(17) 0.13860(9) 0.0286(5) Uani 1 1 d . . . . .
H25A H 0.4193 0.3532 0.1267 0.034 Uiso 1 1 calc R U . . .
C17 C 0.07205(13) -0.08162(19) 0.28328(9) 0.0299(5) Uani 1 1 d . . . . .
O4 O 0.38163(14) 0.07074(16) 0.03448(10) 0.0572(7) Uani 1 1 d . . . . .
C6 C 0.16134(12) 0.06064(17) 0.13838(8) 0.0237(5) Uani 1 1 d . . . . .
C3 C -0.02890(12) 0.00131(16) 0.17355(8) 0.0224(5) Uani 1 1 d . . . . .
C2 C -0.01373(12) -0.04233(17) 0.21689(9) 0.0251(5) Uani 1 1 d . . . . .
H2A H -0.0503 -0.0716 0.2336 0.030 Uiso 1 1 calc R U . . .
O2 O 0.02682(11) -0.13226(18) 0.30221(8) 0.0512(6) Uani 1 1 d . . . . .
C8 C 0.27011(14) 0.01942(18) 0.09672(10) 0.0316(6) Uani 1 1 d . . . . .
H8A H 0.3036 -0.0242 0.0878 0.038 Uiso 1 1 calc R U . . .
C4 C 0.02941(12) 0.03765(17) 0.14877(8) 0.0245(5) Uani 1 1 d . . . . .
H4A H 0.0221 0.0660 0.1194 0.029 Uiso 1 1 calc R U . . .
C24 C 0.46965(12) 0.23232(16) 0.12495(8) 0.0221(5) Uani 1 1 d . . . . .
C5 C 0.09837(12) 0.03174(16) 0.16770(8) 0.0222(5) Uani 1 1 d . . . . .
C22 C 0.60073(12) 0.24929(17) 0.10589(8) 0.0246(5) Uani 1 1 d . . . . .
H22A H 0.6119 0.2179 0.1338 0.029 Uiso 1 1 calc R U . . .
C29 C 0.46570(14) 0.14539(18) 0.14344(10) 0.0312(5) Uani 1 1 d . . . . .
H29A H 0.5015 0.1038 0.1360 0.037 Uiso 1 1 calc R U . . .
C11 C 0.16734(14) 0.14690(18) 0.12065(10) 0.0322(6) Uani 1 1 d . . . . .
H11A H 0.1320 0.1894 0.1276 0.039 Uiso 1 1 calc R U . . .
C28 C 0.40879(14) 0.12034(17) 0.17289(10) 0.0306(5) Uani 1 1 d . . . . .
H28A H 0.4050 0.0611 0.1834 0.037 Uiso 1 1 calc R U . . .
O11 O 0.47972(12) 0.16296(14) -0.01345(8) 0.0402(5) Uani 1 1 d D . . . .
C9 C 0.27728(13) 0.10669(18) 0.08025(8) 0.0270(5) Uani 1 1 d . . . . .
C18 C 0.34217(13) 0.13240(18) 0.05051(9) 0.0294(5) Uani 1 1 d . . . . .
C31 C 0.76006(14) 0.26969(18) 0.13500(9) 0.0294(5) Uani 1 1 d . . . . .
H31A H 0.7294 0.2787 0.1610 0.035 Uiso 1 1 calc R U . . .
C10 C 0.22632(14) 0.17045(19) 0.09239(10) 0.0333(6) Uani 1 1 d . . . . .
H10B H 0.2314 0.2294 0.0817 0.040 Uiso 1 1 calc R U . . .
C7 C 0.21333(14) -0.00320(19) 0.12640(10) 0.0311(5) Uani 1 1 d . . . . .
H7A H 0.2098 -0.0614 0.1385 0.037 Uiso 1 1 calc R U . . .
C16 C -0.15849(12) 0.01202(17) 0.19127(9) 0.0244(5) Uani 1 1 d . . . . .
H16A H -0.1452 0.0065 0.2233 0.029 Uiso 1 1 calc R U . . .
C13 C -0.12457(14) 0.01874(17) 0.10896(9) 0.0276(5) Uani 1 1 d . . . . .
H13A H -0.0901 0.0179 0.0847 0.033 Uiso 1 1 calc R U . . .
C12 C -0.10425(12) 0.01006(16) 0.15692(8) 0.0224(5) Uani 1 1 d . . . . .
C34 C 0.78108(12) 0.25361(18) 0.05097(9) 0.0258(5) Uani 1 1 d . . . . .
H34A H 0.7631 0.2518 0.0198 0.031 Uiso 1 1 calc R U . . .
C32 C 0.83325(14) 0.25700(19) 0.14203(9) 0.0319(5) Uani 1 1 d . . . . .
H32A H 0.8525 0.2575 0.1728 0.038 Uiso 1 1 calc R U . . .
C33 C 0.87716(13) 0.24363(18) 0.10280(9) 0.0290(5) Uani 1 1 d . . . . .
H33A H 0.9263 0.2357 0.1079 0.035 Uiso 1 1 calc R U . . .
N2 N -0.22829(10) 0.02128(14) 0.18125(8) 0.0247(4) Uani 1 1 d . . . . .
N4 N 0.85219(10) 0.24147(15) 0.05763(7) 0.0259(4) Uani 1 1 d . . . . .
C14 C -0.19723(14) 0.02874(19) 0.09818(9) 0.0319(6) Uani 1 1 d . . . . .
H14A H -0.2121 0.0350 0.0665 0.038 Uiso 1 1 calc R U . . .
C15 C -0.24740(13) 0.02930(18) 0.13495(9) 0.0294(5) Uani 1 1 d . . . . .
H15A H -0.2960 0.0354 0.1273 0.035 Uiso 1 1 calc R U . . .
H2 H 0.2372(17) -0.1554(16) 0.2345(14) 0.058(12) Uiso 1 1 d D . . . .
H3 H 0.1132(14) 0.145(3) 0.2694(14) 0.057(12) Uiso 1 1 d D . . . .
H4 H 0.187(2) 0.139(10) 0.261(2) 0.29(7) Uiso 1 1 d D . . . .
H8 H 0.376(2) 0.4421(19) 0.0272(16) 0.071(14) Uiso 1 1 d D . . . .
H5 H 0.4540(18) 0.135(3) 0.0044(13) 0.057(12) Uiso 1 1 d D . . . .
H7 H 0.3206(19) 0.385(3) 0.0367(17) 0.092(17) Uiso 1 1 d D . . . .
H6 H 0.5210(16) 0.146(4) -0.018(2) 0.14(3) Uiso 1 1 d 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.
;

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.000 267.4 3.8
2 0.000 0.000 0.500 267.6 3.6
3 0.986 0.203 0.239 22.4 0.3
4 0.486 0.203 0.260 22.2 0.2
5 0.484 0.298 0.760 22.0 0.2
6 -0.016 0.298 0.740 22.2 0.2
7 0.000 0.500 -0.001 267.0 3.3
8 0.500 0.500 0.500 267.1 3.5
9 0.516 0.702 0.240 22.7 0.2
10 0.015 0.702 0.260 22.5 0.2
11 0.015 0.798 0.760 22.8 0.1
12 0.515 0.798 0.740 23.1 0.2
_platon_squeeze_details          
;
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.0291(17) . ?
Ni1 O5 2.0551(16) . ?
Ni1 O9 2.085(2) . ?
Ni1 N2 2.095(2) 6_656 ?
Ni1 O10 2.1078(19) . ?
Ni1 N1 2.152(2) . ?
Ni2 O7 2.0022(17) . ?
Ni2 O3 2.0085(16) . ?
Ni2 O12 2.091(2) . ?
Ni2 O11 2.106(2) . ?
Ni2 N4 2.106(2) 4_455 ?
Ni2 N3 2.1967(19) . ?
O5 C36 1.249(3) . ?
O7 C35 1.266(3) . ?
N3 C19 1.339(3) . ?
N3 C23 1.359(3) . ?
O6 C36 1.255(3) . ?
O1 C17 1.257(3) . ?
O3 C18 1.249(3) . ?
N1 C5 1.349(3) . ?
N1 C1 1.360(3) . ?
O8 C35 1.232(3) . ?
C1 C2 1.375(3) . ?
C1 C17 1.509(3) . ?
C35 C19 1.515(3) . ?
C21 C20 1.396(3) . ?
C21 C22 1.397(3) . ?
C21 C30 1.480(3) . ?
C36 C27 1.515(3) . ?
C30 C31 1.390(4) . ?
C30 C34 1.392(3) . ?
C19 C20 1.385(3) . ?
C27 C26 1.377(3) . ?
C27 C28 1.391(3) . ?
C23 C22 1.392(3) . ?
C23 C24 1.485(3) . ?
C26 C25 1.379(3) . ?
C25 C24 1.393(3) . ?
C17 O2 1.244(3) . ?
O4 C18 1.254(4) . ?
C6 C11 1.377(4) . ?
C6 C7 1.393(4) . ?
C6 C5 1.488(3) . ?
C3 C4 1.392(3) . ?
C3 C2 1.400(3) . ?
C3 C12 1.478(3) . ?
C8 C7 1.380(4) . ?
C8 C9 1.381(4) . ?
C4 C5 1.386(3) . ?
C24 C29 1.392(3) . ?
C29 C28 1.388(3) . ?
C11 C10 1.393(3) . ?
C9 C10 1.380(4) . ?
C9 C18 1.510(3) . ?
C31 C32 1.384(4) . ?
C16 N2 1.331(3) . ?
C16 C12 1.389(3) . ?
C13 C14 1.388(4) . ?
C13 C12 1.395(3) . ?
C34 N4 1.344(3) . ?
C32 C33 1.378(4) . ?
C33 N4 1.342(3) . ?
N2 C15 1.344(3) . ?
N2 Ni1 2.095(2) 6_556 ?
N4 Ni2 2.106(2) 4 ?
C14 C15 1.384(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O5 174.56(8) . . ?
O1 Ni1 O9 91.98(8) . . ?
O5 Ni1 O9 82.85(7) . . ?
O1 Ni1 N2 89.54(8) . 6_656 ?
O5 Ni1 N2 88.66(8) . 6_656 ?
O9 Ni1 N2 88.64(8) . 6_656 ?
O1 Ni1 O10 92.72(8) . . ?
O5 Ni1 O10 92.40(7) . . ?
O9 Ni1 O10 174.91(7) . . ?
N2 Ni1 O10 89.45(8) 6_656 . ?
O1 Ni1 N1 79.52(7) . . ?
O5 Ni1 N1 102.47(7) . . ?
O9 Ni1 N1 94.28(8) . . ?
N2 Ni1 N1 168.76(8) 6_656 . ?
O10 Ni1 N1 88.50(8) . . ?
O7 Ni2 O3 171.69(8) . . ?
O7 Ni2 O12 88.76(8) . . ?
O3 Ni2 O12 82.95(8) . . ?
O7 Ni2 O11 95.96(8) . . ?
O3 Ni2 O11 92.33(8) . . ?
O12 Ni2 O11 175.22(8) . . ?
O7 Ni2 N4 90.32(8) . 4_455 ?
O3 Ni2 N4 90.12(8) . 4_455 ?
O12 Ni2 N4 89.12(9) . 4_455 ?
O11 Ni2 N4 91.60(9) . 4_455 ?
O7 Ni2 N3 80.14(7) . . ?
O3 Ni2 N3 100.36(7) . . ?
O12 Ni2 N3 97.67(8) . . ?
O11 Ni2 N3 82.45(9) . . ?
N4 Ni2 N3 168.11(7) 4_455 . ?
C36 O5 Ni1 129.16(15) . . ?
C35 O7 Ni2 116.50(15) . . ?
C19 N3 C23 117.33(19) . . ?
C19 N3 Ni2 105.78(14) . . ?
C23 N3 Ni2 131.18(15) . . ?
C17 O1 Ni1 117.40(15) . . ?
C18 O3 Ni2 130.75(17) . . ?
C5 N1 C1 116.68(19) . . ?
C5 N1 Ni1 132.27(15) . . ?
C1 N1 Ni1 109.25(15) . . ?
N1 C1 C2 123.3(2) . . ?
N1 C1 C17 115.8(2) . . ?
C2 C1 C17 120.9(2) . . ?
O8 C35 O7 125.3(2) . . ?
O8 C35 C19 119.3(2) . . ?
O7 C35 C19 115.5(2) . . ?
C20 C21 C22 117.1(2) . . ?
C20 C21 C30 120.8(2) . . ?
C22 C21 C30 122.2(2) . . ?
O5 C36 O6 125.0(2) . . ?
O5 C36 C27 117.0(2) . . ?
O6 C36 C27 117.9(2) . . ?
C31 C30 C34 118.2(2) . . ?
C31 C30 C21 123.1(2) . . ?
C34 C30 C21 118.8(2) . . ?
N3 C19 C20 123.6(2) . . ?
N3 C19 C35 115.9(2) . . ?
C20 C19 C35 120.4(2) . . ?
C26 C27 C28 118.9(2) . . ?
C26 C27 C36 119.9(2) . . ?
C28 C27 C36 121.2(2) . . ?
N3 C23 C22 122.1(2) . . ?
N3 C23 C24 117.2(2) . . ?
C22 C23 C24 120.6(2) . . ?
C27 C26 C25 121.3(2) . . ?
C19 C20 C21 119.5(2) . . ?
C26 C25 C24 120.3(2) . . ?
O2 C17 O1 125.0(2) . . ?
O2 C17 C1 118.7(2) . . ?
O1 C17 C1 116.3(2) . . ?
C11 C6 C7 119.4(2) . . ?
C11 C6 C5 121.9(2) . . ?
C7 C6 C5 118.6(2) . . ?
C4 C3 C2 116.8(2) . . ?
C4 C3 C12 123.0(2) . . ?
C2 C3 C12 120.1(2) . . ?
C1 C2 C3 119.8(2) . . ?
C7 C8 C9 120.1(3) . . ?
C5 C4 C3 120.2(2) . . ?
C29 C24 C25 118.7(2) . . ?
C29 C24 C23 122.6(2) . . ?
C25 C24 C23 118.7(2) . . ?
N1 C5 C4 122.8(2) . . ?
N1 C5 C6 117.4(2) . . ?
C4 C5 C6 119.8(2) . . ?
C23 C22 C21 120.1(2) . . ?
C28 C29 C24 120.5(2) . . ?
C6 C11 C10 120.0(2) . . ?
C29 C28 C27 120.3(2) . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 C18 120.5(2) . . ?
C8 C9 C18 119.8(2) . . ?
O3 C18 O4 125.7(2) . . ?
O3 C18 C9 115.9(2) . . ?
O4 C18 C9 118.4(2) . . ?
C32 C31 C30 118.9(2) . . ?
C9 C10 C11 120.3(2) . . ?
C8 C7 C6 120.4(2) . . ?
N2 C16 C12 124.2(2) . . ?
C14 C13 C12 118.6(2) . . ?
C16 C12 C13 117.6(2) . . ?
C16 C12 C3 118.1(2) . . ?
C13 C12 C3 124.3(2) . . ?
N4 C34 C30 123.1(2) . . ?
C33 C32 C31 119.1(2) . . ?
N4 C33 C32 123.0(2) . . ?
C16 N2 C15 117.8(2) . . ?
C16 N2 Ni1 116.52(16) . 6_556 ?
C15 N2 Ni1 125.52(16) . 6_556 ?
C33 N4 C34 117.7(2) . . ?
C33 N4 Ni2 121.88(16) . 4 ?
C34 N4 Ni2 120.41(17) . 4 ?
C15 C14 C13 119.5(2) . . ?
N2 C15 C14 122.2(2) . . ?

_refine_diff_density_max         0.698
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.101



#===END 

