# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1940873'
loop_
_audit_author_name
_audit_author_address
'Qi Yue'
;East China Normal University
China
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H50 Mn2 N8 O20'
_chemical_formula_weight         1553.16

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9572(2)
_cell_length_b                   26.9337(7)
_cell_length_c                   13.2241(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.3260(10)
_cell_angle_gamma                90
_cell_volume                     3477.43(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      26.16

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.448
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47211
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.512
_diffrn_reflns_theta_max         28.211
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8462
_reflns_number_gt                6189
_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 (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)+(0.0568P)²+1.1008P] 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         8462
_refine_ls_number_parameters     508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.98010(3) 0.05285(2) 0.64543(2) 0.02825(9) Uani 1 1 d . . . . .
O1 O 0.82125(13) 0.05248(5) 0.50979(9) 0.0322(3) Uani 1 1 d . . . . .
O2 O 0.87812(13) -0.01290(5) 0.42459(10) 0.0335(3) Uani 1 1 d . . . . .
O3 O 0.57753(15) -0.01913(6) 0.40104(11) 0.0441(4) Uani 1 1 d . . . . .
H3A H 0.535(3) -0.0440(11) 0.422(2) 0.070(9) Uiso 1 1 d . . . . .
O4 O 0.4750(2) -0.03524(9) 0.24047(15) 0.0883(7) Uani 1 1 d . . . . .
O5 O 0.92419(13) 0.11350(5) 0.35196(11) 0.0371(3) Uani 1 1 d . . . . .
O6 O 0.5819(2) 0.18942(7) 0.5182(2) 0.0956(8) Uani 1 1 d . . . . .
O7 O 0.6239(3) 0.26771(8) 0.5491(2) 0.1045(9) Uani 1 1 d . . . . .
O8 O 0.7752(3) 0.33037(7) 0.5181(2) 0.0979(8) Uani 1 1 d . . . . .
O9 O 0.9488(2) 0.34117(7) 0.44386(18) 0.0819(6) Uani 1 1 d . . . . .
O10 O 0.44441(17) -0.08802(7) 0.47940(14) 0.0499(4) Uani 1 1 d . . . . .
H10B H 0.433(3) -0.1193(12) 0.471(2) 0.074(10) Uiso 1 1 d . . . . .
H10C H 0.366(3) -0.0770(11) 0.485(2) 0.075(9) Uiso 1 1 d . . . . .
N1 N 0.87170(16) 0.11672(6) 0.70888(12) 0.0336(3) Uani 1 1 d . . . . .
N2 N 1.10158(16) 0.12278(6) 0.62969(13) 0.0367(4) Uani 1 1 d . . . . .
N3 N 1.10373(17) 0.03730(6) 0.80702(12) 0.0340(4) Uani 1 1 d . . . . .
N4 N 0.88181(16) -0.01356(6) 0.70672(12) 0.0339(4) Uani 1 1 d . . . . .
C1 C 0.82174(17) 0.02790(6) 0.42858(13) 0.0266(4) Uani 1 1 d . . . . .
C2 C 0.74851(17) 0.05153(6) 0.32944(13) 0.0280(4) Uani 1 1 d . . . . .
C3 C 0.62850(19) 0.03219(7) 0.26982(15) 0.0356(4) Uani 1 1 d . . . . .
C4 C 0.5536(2) -0.01110(8) 0.30157(16) 0.0424(5) Uani 1 1 d . . . . .
C5 C 0.5687(2) 0.05576(9) 0.17877(17) 0.0532(6) Uani 1 1 d . . . . .
H5A H 0.4881 0.0430 0.1398 0.064 Uiso 1 1 calc R U . . .
C6 C 0.6259(3) 0.09749(9) 0.14477(18) 0.0566(6) Uani 1 1 d . . . . .
H6A H 0.5848 0.1126 0.0832 0.068 Uiso 1 1 calc R U . . .
C7 C 0.7443(2) 0.11661(8) 0.20248(16) 0.0445(5) Uani 1 1 d . . . . .
H7A H 0.7844 0.1447 0.1802 0.053 Uiso 1 1 calc R U . . .
C8 C 0.80350(19) 0.09375(7) 0.29397(15) 0.0321(4) Uani 1 1 d . . . . .
C9 C 0.9076(2) 0.16145(7) 0.38647(15) 0.0351(4) Uani 1 1 d . . . . .
C10 C 0.7995(2) 0.17330(7) 0.43207(16) 0.0389(4) Uani 1 1 d . . . . .
H10A H 0.7381 0.1485 0.4412 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7785(2) 0.22096(7) 0.46507(16) 0.0390(4) Uani 1 1 d . . . . .
C12 C 0.6523(3) 0.22617(9) 0.5144(2) 0.0608(7) Uani 1 1 d . . . . .
C13 C 0.8711(2) 0.25828(8) 0.45015(17) 0.0436(5) Uani 1 1 d . . . . .
C14 C 0.8663(3) 0.31412(9) 0.4713(2) 0.0570(6) Uani 1 1 d . . . . .
C15 C 0.9816(3) 0.24454(9) 0.4073(2) 0.0652(8) Uani 1 1 d . . . . .
H15A H 1.0452 0.2688 0.3991 0.078 Uiso 1 1 calc R U . . .
C16 C 1.0023(2) 0.19681(9) 0.3761(2) 0.0582(7) Uani 1 1 d . . . . .
H16A H 1.0787 0.1889 0.3487 0.070 Uiso 1 1 calc R U . . .
C17 C 0.7584(2) 0.11413(9) 0.74653(16) 0.0436(5) Uani 1 1 d . . . . .
H17A H 0.7130 0.0838 0.7435 0.052 Uiso 1 1 calc R U . . .
C18 C 0.7032(3) 0.15434(11) 0.7905(2) 0.0652(7) Uani 1 1 d . . . . .
H18A H 0.6232 0.1508 0.8161 0.078 Uiso 1 1 calc R U . . .
C19 C 0.7686(3) 0.19877(11) 0.7952(2) 0.0741(8) Uani 1 1 d . . . . .
H19A H 0.7336 0.2260 0.8248 0.089 Uiso 1 1 calc R U . . .
C20 C 0.8882(3) 0.20386(9) 0.75562(19) 0.0540(6) Uani 1 1 d . . . . .
C21 C 0.9622(3) 0.24936(10) 0.7572(2) 0.0718(8) Uani 1 1 d . . . . .
H21A H 0.9299 0.2777 0.7849 0.086 Uiso 1 1 calc R U . . .
C22 C 1.0763(3) 0.25194(9) 0.7199(2) 0.0703(8) Uani 1 1 d . . . . .
H22A H 1.1228 0.2820 0.7226 0.084 Uiso 1 1 calc R U . . .
C23 C 0.9364(2) 0.16130(7) 0.71289(15) 0.0351(4) Uani 1 1 d . . . . .
C24 C 1.05883(19) 0.16450(7) 0.67116(15) 0.0357(4) Uani 1 1 d . . . . .
C25 C 1.1298(2) 0.20963(8) 0.67562(19) 0.0510(6) Uani 1 1 d . . . . .
C26 C 1.2497(3) 0.21039(10) 0.6352(3) 0.0709(8) Uani 1 1 d . . . . .
H26A H 1.3006 0.2395 0.6372 0.085 Uiso 1 1 calc R U . . .
C27 C 1.2913(3) 0.16900(10) 0.5934(3) 0.0716(8) Uani 1 1 d . . . . .
H27A H 1.3707 0.1693 0.5662 0.086 Uiso 1 1 calc R U . . .
C28 C 1.2146(2) 0.12560(9) 0.5911(2) 0.0537(6) Uani 1 1 d . . . . .
H28A H 1.2440 0.0974 0.5612 0.064 Uiso 1 1 calc R U . . .
C29 C 1.2117(2) 0.06205(8) 0.85629(16) 0.0426(5) Uani 1 1 d . . . . .
H29A H 1.2371 0.0909 0.8263 0.051 Uiso 1 1 calc R U . . .
C30 C 1.2891(3) 0.04711(9) 0.95059(18) 0.0549(6) Uani 1 1 d . . . . .
H30A H 1.3636 0.0659 0.9829 0.066 Uiso 1 1 calc R U . . .
C31 C 1.2545(3) 0.00454(9) 0.99511(17) 0.0557(6) Uani 1 1 d . . . . .
H31A H 1.3066 -0.0064 1.0573 0.067 Uiso 1 1 calc R U . . .
C32 C 1.1399(2) -0.02255(8) 0.94651(15) 0.0435(5) Uani 1 1 d . . . . .
C33 C 1.0947(3) -0.06720(9) 0.98814(17) 0.0560(6) Uani 1 1 d . . . . .
H33A H 1.1430 -0.0792 1.0508 0.067 Uiso 1 1 calc R U . . .
C34 C 0.9843(3) -0.09229(9) 0.93906(17) 0.0532(6) Uani 1 1 d . . . . .
H34A H 0.9573 -0.1211 0.9683 0.064 Uiso 1 1 calc R U . . .
C35 C 1.0674(2) -0.00470(7) 0.85174(14) 0.0330(4) Uani 1 1 d . . . . .
C36 C 0.9492(2) -0.03163(7) 0.79863(14) 0.0330(4) Uani 1 1 d . . . . .
C37 C 0.9081(2) -0.07524(8) 0.84256(15) 0.0407(5) Uani 1 1 d . . . . .
C38 C 0.7910(2) -0.09976(9) 0.78814(18) 0.0492(5) Uani 1 1 d . . . . .
H38A H 0.7596 -0.1285 0.8150 0.059 Uiso 1 1 calc R U . . .
C39 C 0.7241(2) -0.08136(9) 0.69631(18) 0.0510(6) Uani 1 1 d . . . . .
H39A H 0.6468 -0.0973 0.6597 0.061 Uiso 1 1 calc R U . . .
C40 C 0.7732(2) -0.03810(8) 0.65770(17) 0.0428(5) Uani 1 1 d . . . . .
H40A H 0.7272 -0.0260 0.5945 0.051 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
Mn1 O2 2.1264(13) 3_756 ?
Mn1 O1 2.1459(12) . ?
Mn1 N4 2.2640(16) . ?
Mn1 N2 2.2700(17) . ?
Mn1 N1 2.2769(16) . ?
Mn1 N3 2.2856(15) . ?
O1 C1 1.262(2) . ?
O2 C1 1.240(2) . ?
O2 Mn1 2.1264(13) 3_756 ?
O3 C4 1.308(3) . ?
O3 H3A 0.86(3) . ?
O4 C4 1.200(3) . ?
O5 C9 1.390(2) . ?
O5 C8 1.398(2) . ?
O6 C12 1.219(3) . ?
O7 C12 1.262(3) . ?
O8 C14 1.272(3) . ?
O9 C14 1.206(3) . ?
O10 H10B 0.85(3) . ?
O10 H10C 0.86(3) . ?
N1 C17 1.322(3) . ?
N1 C23 1.359(2) . ?
N2 C28 1.326(3) . ?
N2 C24 1.355(3) . ?
N3 C29 1.322(3) . ?
N3 C35 1.358(2) . ?
N4 C40 1.324(3) . ?
N4 C36 1.358(2) . ?
C1 C2 1.510(2) . ?
C2 C8 1.383(3) . ?
C2 C3 1.397(2) . ?
C3 C5 1.388(3) . ?
C3 C4 1.489(3) . ?
C5 C6 1.375(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.372(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.382(3) . ?
C7 H7A 0.9300 . ?
C9 C16 1.365(3) . ?
C9 C10 1.371(3) . ?
C10 C11 1.385(3) . ?
C10 H10A 0.9300 . ?
C11 C13 1.404(3) . ?
C11 C12 1.532(3) . ?
C13 C15 1.384(3) . ?
C13 C14 1.532(3) . ?
C15 C16 1.378(3) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.392(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.358(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.398(4) . ?
C19 H19A 0.9300 . ?
C20 C23 1.404(3) . ?
C20 C21 1.428(4) . ?
C21 C22 1.326(4) . ?
C21 H21A 0.9300 . ?
C22 C25 1.431(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.436(3) . ?
C24 C25 1.401(3) . ?
C25 C26 1.402(4) . ?
C26 C27 1.345(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.393(3) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.391(3) . ?
C29 H29A 0.9300 . ?
C30 C31 1.364(3) . ?
C30 H30A 0.9300 . ?
C31 C32 1.400(3) . ?
C31 H31A 0.9300 . ?
C32 C35 1.403(3) . ?
C32 C33 1.431(3) . ?
C33 C34 1.344(3) . ?
C33 H33A 0.9300 . ?
C34 C37 1.426(3) . ?
C34 H34A 0.9300 . ?
C35 C36 1.442(3) . ?
C36 C37 1.406(3) . ?
C37 C38 1.408(3) . ?
C38 C39 1.359(3) . ?
C38 H38A 0.9300 . ?
C39 C40 1.398(3) . ?
C39 H39A 0.9300 . ?
C40 H40A 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
O2 Mn1 O1 94.42(5) 3_756 . ?
O2 Mn1 N4 97.28(5) 3_756 . ?
O1 Mn1 N4 89.77(5) . . ?
O2 Mn1 N2 88.20(5) 3_756 . ?
O1 Mn1 N2 104.23(6) . . ?
N4 Mn1 N2 164.57(6) . . ?
O2 Mn1 N1 161.10(6) 3_756 . ?
O1 Mn1 N1 89.24(5) . . ?
N4 Mn1 N1 101.27(6) . . ?
N2 Mn1 N1 72.94(6) . . ?
O2 Mn1 N3 91.87(5) 3_756 . ?
O1 Mn1 N3 162.53(6) . . ?
N4 Mn1 N3 73.25(6) . . ?
N2 Mn1 N3 92.23(6) . . ?
N1 Mn1 N3 90.07(6) . . ?
C1 O1 Mn1 126.03(11) . . ?
C1 O2 Mn1 144.28(12) . 3_756 ?
C4 O3 H3A 116.5(19) . . ?
C9 O5 C8 112.90(14) . . ?
H10B O10 H10C 105(3) . . ?
C17 N1 C23 117.74(18) . . ?
C17 N1 Mn1 126.91(14) . . ?
C23 N1 Mn1 115.25(12) . . ?
C28 N2 C24 117.79(18) . . ?
C28 N2 Mn1 126.19(15) . . ?
C24 N2 Mn1 115.82(12) . . ?
C29 N3 C35 117.76(17) . . ?
C29 N3 Mn1 127.19(14) . . ?
C35 N3 Mn1 114.78(12) . . ?
C40 N4 C36 118.16(17) . . ?
C40 N4 Mn1 126.04(13) . . ?
C36 N4 Mn1 115.55(12) . . ?
O2 C1 O1 125.33(16) . . ?
O2 C1 C2 118.83(15) . . ?
O1 C1 C2 115.83(15) . . ?
C8 C2 C3 117.83(17) . . ?
C8 C2 C1 119.02(16) . . ?
C3 C2 C1 123.13(16) . . ?
C5 C3 C2 119.53(19) . . ?
C5 C3 C4 116.73(18) . . ?
C2 C3 C4 123.62(17) . . ?
O4 C4 O3 123.6(2) . . ?
O4 C4 C3 122.1(2) . . ?
O3 C4 C3 114.24(17) . . ?
C6 C5 C3 121.5(2) . . ?
C6 C5 H5A 119.2 . . ?
C3 C5 H5A 119.2 . . ?
C7 C6 C5 119.4(2) . . ?
C7 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C6 C7 C8 119.4(2) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C7 C8 C2 122.27(18) . . ?
C7 C8 O5 118.93(17) . . ?
C2 C8 O5 118.79(16) . . ?
C16 C9 C10 119.94(19) . . ?
C16 C9 O5 119.10(18) . . ?
C10 C9 O5 120.96(17) . . ?
C9 C10 C11 122.32(19) . . ?
C9 C10 H10A 118.8 . . ?
C11 C10 H10A 118.8 . . ?
C10 C11 C13 118.37(18) . . ?
C10 C11 C12 113.99(19) . . ?
C13 C11 C12 127.64(19) . . ?
O6 C12 O7 122.2(2) . . ?
O6 C12 C11 118.0(2) . . ?
O7 C12 C11 119.8(2) . . ?
C15 C13 C11 117.61(19) . . ?
C15 C13 C14 113.1(2) . . ?
C11 C13 C14 129.2(2) . . ?
O9 C14 O8 122.1(2) . . ?
O9 C14 C13 119.4(2) . . ?
O8 C14 C13 118.5(2) . . ?
C16 C15 C13 123.3(2) . . ?
C16 C15 H15A 118.3 . . ?
C13 C15 H15A 118.3 . . ?
C9 C16 C15 118.3(2) . . ?
C9 C16 H16A 120.9 . . ?
C15 C16 H16A 120.9 . . ?
N1 C17 C18 123.5(2) . . ?
N1 C17 H17A 118.2 . . ?
C18 C17 H17A 118.2 . . ?
C19 C18 C17 118.7(2) . . ?
C19 C18 H18A 120.7 . . ?
C17 C18 H18A 120.7 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C19 C20 C23 117.0(2) . . ?
C19 C20 C21 123.6(2) . . ?
C23 C20 C21 119.4(2) . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21A 119.4 . . ?
C20 C21 H21A 119.4 . . ?
C21 C22 C25 121.7(2) . . ?
C21 C22 H22A 119.2 . . ?
C25 C22 H22A 119.2 . . ?
N1 C23 C20 122.70(19) . . ?
N1 C23 C24 118.03(17) . . ?
C20 C23 C24 119.27(19) . . ?
N2 C24 C25 122.72(19) . . ?
N2 C24 C23 117.62(17) . . ?
C25 C24 C23 119.66(19) . . ?
C24 C25 C26 117.2(2) . . ?
C24 C25 C22 118.9(2) . . ?
C26 C25 C22 123.9(2) . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 119.5(2) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
N2 C28 C27 122.9(2) . . ?
N2 C28 H28A 118.6 . . ?
C27 C28 H28A 118.6 . . ?
N3 C29 C30 123.3(2) . . ?
N3 C29 H29A 118.3 . . ?
C30 C29 H29A 118.3 . . ?
C31 C30 C29 119.2(2) . . ?
C31 C30 H30A 120.4 . . ?
C29 C30 H30A 120.4 . . ?
C30 C31 C32 119.5(2) . . ?
C30 C31 H31A 120.2 . . ?
C32 C31 H31A 120.2 . . ?
C31 C32 C35 117.5(2) . . ?
C31 C32 C33 123.4(2) . . ?
C35 C32 C33 119.1(2) . . ?
C34 C33 C32 121.7(2) . . ?
C34 C33 H33A 119.1 . . ?
C32 C33 H33A 119.1 . . ?
C33 C34 C37 120.7(2) . . ?
C33 C34 H34A 119.6 . . ?
C37 C34 H34A 119.6 . . ?
N3 C35 C32 122.70(18) . . ?
N3 C35 C36 117.95(16) . . ?
C32 C35 C36 119.35(18) . . ?
N4 C36 C37 122.44(18) . . ?
N4 C36 C35 117.91(17) . . ?
C37 C36 C35 119.65(17) . . ?
C36 C37 C38 117.34(19) . . ?
C36 C37 C34 119.46(19) . . ?
C38 C37 C34 123.2(2) . . ?
C39 C38 C37 119.8(2) . . ?
C39 C38 H38A 120.1 . . ?
C37 C38 H38A 120.1 . . ?
C38 C39 C40 119.0(2) . . ?
C38 C39 H39A 120.5 . . ?
C40 C39 H39A 120.5 . . ?
N4 C40 C39 123.2(2) . . ?
N4 C40 H40A 118.4 . . ?
C39 C40 H40A 118.4 . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.052

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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 1940876'
loop_
_audit_author_name
_audit_author_address
'Qi Yue'
;East China Normal University
China
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H15 N2 O9 Zn'
_chemical_formula_weight         564.79
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4735(3)
_cell_length_b                   10.9015(3)
_cell_length_c                   11.9884(4)
_cell_angle_alpha                103.0230(10)
_cell_angle_beta                 100.4670(10)
_cell_angle_gamma                105.7870(10)
_cell_volume                     1121.10(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6179
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.81

_exptl_crystal_description       rodlike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             574
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.160
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13147
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.805
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             3931
_reflns_number_gt                3555
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.0416P)²+0.7115P] 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         3931
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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 0.46838(3) 0.88203(3) 0.35642(2) 0.02750(10) Uani 1 1 d . . . . .
O1 O 0.4911(2) 1.06368(16) 0.34393(15) 0.0355(4) Uani 1 1 d . . . . .
O2 O 0.4360(2) 1.16389(19) 0.50596(15) 0.0413(4) Uani 1 1 d . . . . .
O3 O 0.74928(19) 1.25024(19) 0.27580(15) 0.0398(4) Uani 1 1 d . . . . .
O4 O 0.56458(19) 1.14813(18) 0.11244(15) 0.0392(4) Uani 1 1 d . . . . .
O5 O 0.57337(19) 1.43579(17) 0.14089(14) 0.0369(4) Uani 1 1 d . . . . .
O6 O 0.9787(2) 1.7664(3) 0.5302(2) 0.0718(7) Uani 1 1 d . . . . .
O7 O 1.1319(2) 1.6448(2) 0.50075(18) 0.0477(5) Uani 1 1 d . . . . .
H7B H 1.178(5) 1.683(4) 0.579(4) 0.089(13) Uiso 1 1 d . . . . .
O8 O 1.2455(2) 1.8334(2) 0.3766(2) 0.0584(6) Uani 1 1 d . . . . .
O9 O 1.2834(2) 1.7142(2) 0.2194(2) 0.0574(6) Uani 1 1 d . . . . .
N1 N 0.6290(2) 0.8651(2) 0.26575(18) 0.0320(4) Uani 1 1 d . . . . .
N2 N 1.2075(2) 0.8736(2) -0.02985(19) 0.0365(5) Uani 1 1 d . . . . .
C1 C 0.4581(2) 1.1560(2) 0.4052(2) 0.0277(5) Uani 1 1 d . . . . .
C2 C 0.4403(2) 1.2645(2) 0.3522(2) 0.0269(5) Uani 1 1 d . . . . .
C3 C 0.5151(2) 1.2951(2) 0.26625(19) 0.0255(5) Uani 1 1 d . . . . .
C4 C 0.6185(3) 1.2247(2) 0.2177(2) 0.0280(5) Uani 1 1 d . . . . .
C5 C 0.4977(3) 1.4008(2) 0.2249(2) 0.0299(5) Uani 1 1 d . . . . .
C6 C 0.4051(3) 1.4712(3) 0.2609(2) 0.0399(6) Uani 1 1 d . . . . .
H6A H 0.3954 1.5412 0.2314 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3266(3) 1.4356(3) 0.3422(3) 0.0436(6) Uani 1 1 d . . . . .
H7A H 0.2607 1.4799 0.3653 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3462(3) 1.3350(3) 0.3887(2) 0.0363(6) Uani 1 1 d . . . . .
H8A H 0.2960 1.3140 0.4452 0.044 Uiso 1 1 calc R U . . .
C9 C 0.7265(3) 1.5061(2) 0.1814(2) 0.0303(5) Uani 1 1 d . . . . .
C10 C 0.7986(3) 1.5682(2) 0.3000(2) 0.0336(5) Uani 1 1 d . . . . .
H10A H 0.7433 1.5634 0.3564 0.040 Uiso 1 1 calc R U . . .
C11 C 0.9527(3) 1.6376(2) 0.3352(2) 0.0339(5) Uani 1 1 d . . . . .
C12 C 1.0243(3) 1.6927(3) 0.4657(2) 0.0425(6) Uani 1 1 d . . . . .
C13 C 1.0357(3) 1.6485(2) 0.2505(2) 0.0344(6) Uani 1 1 d . . . . .
C14 C 1.1983(3) 1.7357(3) 0.2845(3) 0.0447(7) Uani 1 1 d . . . . .
C15 C 0.9614(3) 1.5842(3) 0.1326(2) 0.0381(6) Uani 1 1 d . . . . .
H15A H 1.0163 1.5892 0.0760 0.046 Uiso 1 1 calc R U . . .
C16 C 0.8081(3) 1.5128(3) 0.0962(2) 0.0373(6) Uani 1 1 d . . . . .
H16A H 0.7605 1.4700 0.0164 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5966(3) 0.8073(3) 0.1506(2) 0.0419(6) Uani 1 1 d . . . . .
H17A H 0.4953 0.7636 0.1094 0.050 Uiso 1 1 calc R U . . .
C18 C 0.7742(3) 0.9246(4) 0.3216(3) 0.0676(11) Uani 1 1 d . . . . .
H18A H 0.7997 0.9652 0.4028 0.081 Uiso 1 1 calc R U . . .
C19 C 0.7049(3) 0.8088(3) 0.0892(2) 0.0449(7) Uani 1 1 d . . . . .
H19A H 0.6761 0.7674 0.0079 0.054 Uiso 1 1 calc R U . . .
C20 C 0.8891(3) 0.9296(4) 0.2663(3) 0.0666(11) Uani 1 1 d . . . . .
H20A H 0.9895 0.9729 0.3098 0.080 Uiso 1 1 calc R U . . .
C21 C 0.8561(3) 0.8709(2) 0.1465(2) 0.0284(5) Uani 1 1 d . . . . .
C22 C 0.9776(3) 0.8736(2) 0.0832(2) 0.0284(5) Uani 1 1 d . . . . .
C23 C 0.9471(3) 0.8010(3) -0.0349(2) 0.0395(6) Uani 1 1 d . . . . .
H23A H 0.8478 0.7510 -0.0776 0.047 Uiso 1 1 calc R U . . .
C24 C 1.1283(3) 0.9463(3) 0.1411(2) 0.0363(6) Uani 1 1 d . . . . .
H24A H 1.1538 0.9968 0.2199 0.044 Uiso 1 1 calc R U . . .
C25 C 1.0646(3) 0.8033(3) -0.0889(2) 0.0432(6) Uani 1 1 d . . . . .
H25A H 1.0431 0.7547 -0.1680 0.052 Uiso 1 1 calc R U . . .
C26 C 1.2403(3) 0.9440(3) 0.0826(2) 0.0406(6) Uani 1 1 d . . . . .
H26A H 1.3409 0.9929 0.1228 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.9670(17) 2_676 ?
Zn1 O1 1.9758(16) . ?
Zn1 N1 2.048(2) . ?
Zn1 O8 2.105(2) 1_445 ?
Zn1 O9 2.230(2) 1_445 ?
Zn1 C14 2.489(3) 1_445 ?
O1 C1 1.254(3) . ?
O2 C1 1.251(3) . ?
O2 Zn1 1.9671(17) 2_676 ?
O3 C4 1.228(3) . ?
O4 C4 1.269(3) . ?
O5 C9 1.378(3) . ?
O5 C5 1.400(3) . ?
O6 C12 1.208(3) . ?
O7 C12 1.312(3) . ?
O7 H7B 0.91(4) . ?
O8 C14 1.259(4) . ?
O8 Zn1 2.105(2) 1_665 ?
O9 C14 1.250(4) . ?
O9 Zn1 2.230(2) 1_665 ?
N1 C18 1.321(4) . ?
N1 C17 1.322(3) . ?
N2 C26 1.325(3) . ?
N2 C25 1.328(3) . ?
C1 C2 1.496(3) . ?
C2 C8 1.393(3) . ?
C2 C3 1.403(3) . ?
C3 C5 1.389(3) . ?
C3 C4 1.518(3) . ?
C5 C6 1.378(4) . ?
C6 C7 1.389(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.377(4) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.382(3) . ?
C9 C16 1.391(3) . ?
C10 C11 1.383(3) . ?
C10 H10A 0.9300 . ?
C11 C13 1.399(4) . ?
C11 C12 1.496(4) . ?
C13 C15 1.381(4) . ?
C13 C14 1.497(4) . ?
C14 Zn1 2.489(3) 1_665 ?
C15 C16 1.380(4) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C19 1.366(4) . ?
C17 H17A 0.9300 . ?
C18 C20 1.369(4) . ?
C18 H18A 0.9300 . ?
C19 C21 1.374(3) . ?
C19 H19A 0.9300 . ?
C20 C21 1.372(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.486(3) . ?
C22 C24 1.387(3) . ?
C22 C23 1.392(3) . ?
C23 C25 1.382(4) . ?
C23 H23A 0.9300 . ?
C24 C26 1.377(4) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 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
O2 Zn1 O1 126.19(8) 2_676 . ?
O2 Zn1 N1 95.70(8) 2_676 . ?
O1 Zn1 N1 91.73(8) . . ?
O2 Zn1 O8 98.17(8) 2_676 1_445 ?
O1 Zn1 O8 97.81(8) . 1_445 ?
N1 Zn1 O8 153.77(9) . 1_445 ?
O2 Zn1 O9 115.35(8) 2_676 1_445 ?
O1 Zn1 O9 117.24(8) . 1_445 ?
N1 Zn1 O9 93.55(8) . 1_445 ?
O8 Zn1 O9 60.37(8) 1_445 1_445 ?
O2 Zn1 C14 107.77(8) 2_676 1_445 ?
O1 Zn1 C14 111.63(8) . 1_445 ?
N1 Zn1 C14 123.64(9) . 1_445 ?
O8 Zn1 C14 30.36(9) 1_445 1_445 ?
O9 Zn1 C14 30.09(9) 1_445 1_445 ?
C1 O1 Zn1 130.07(15) . . ?
C1 O2 Zn1 133.02(16) . 2_676 ?
C9 O5 C5 117.08(17) . . ?
C12 O7 H7B 112(3) . . ?
C14 O8 Zn1 91.94(18) . 1_665 ?
C14 O9 Zn1 86.49(19) . 1_665 ?
C18 N1 C17 116.8(2) . . ?
C18 N1 Zn1 119.18(17) . . ?
C17 N1 Zn1 123.79(16) . . ?
C26 N2 C25 120.4(2) . . ?
O2 C1 O1 125.5(2) . . ?
O2 C1 C2 117.2(2) . . ?
O1 C1 C2 117.2(2) . . ?
C8 C2 C3 119.8(2) . . ?
C8 C2 C1 118.9(2) . . ?
C3 C2 C1 121.3(2) . . ?
C5 C3 C2 117.9(2) . . ?
C5 C3 C4 117.1(2) . . ?
C2 C3 C4 125.0(2) . . ?
O3 C4 O4 123.7(2) . . ?
O3 C4 C3 120.4(2) . . ?
O4 C4 C3 115.65(19) . . ?
C6 C5 C3 122.6(2) . . ?
C6 C5 O5 118.1(2) . . ?
C3 C5 O5 119.3(2) . . ?
C5 C6 C7 118.8(2) . . ?
C5 C6 H6A 120.6 . . ?
C7 C6 H6A 120.6 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C7 C8 C2 120.8(2) . . ?
C7 C8 H8A 119.6 . . ?
C2 C8 H8A 119.6 . . ?
O5 C9 C10 123.0(2) . . ?
O5 C9 C16 116.7(2) . . ?
C10 C9 C16 120.3(2) . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C13 120.1(2) . . ?
C10 C11 C12 116.9(2) . . ?
C13 C11 C12 122.9(2) . . ?
O6 C12 O7 125.2(3) . . ?
O6 C12 C11 122.2(3) . . ?
O7 C12 C11 112.5(2) . . ?
C15 C13 C11 118.4(2) . . ?
C15 C13 C14 120.1(2) . . ?
C11 C13 C14 121.4(2) . . ?
O9 C14 O8 120.9(3) . . ?
O9 C14 C13 120.1(3) . . ?
O8 C14 C13 119.0(3) . . ?
O9 C14 Zn1 63.42(16) . 1_665 ?
O8 C14 Zn1 57.70(14) . 1_665 ?
C13 C14 Zn1 175.8(2) . 1_665 ?
C16 C15 C13 122.1(2) . . ?
C16 C15 H15A 118.9 . . ?
C13 C15 H15A 118.9 . . ?
C15 C16 C9 118.7(2) . . ?
C15 C16 H16A 120.7 . . ?
C9 C16 H16A 120.7 . . ?
N1 C17 C19 123.1(2) . . ?
N1 C17 H17A 118.5 . . ?
C19 C17 H17A 118.5 . . ?
N1 C18 C20 123.5(3) . . ?
N1 C18 H18A 118.3 . . ?
C20 C18 H18A 118.3 . . ?
C17 C19 C21 120.5(2) . . ?
C17 C19 H19A 119.7 . . ?
C21 C19 H19A 119.7 . . ?
C18 C20 C21 120.0(3) . . ?
C18 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C20 C21 C19 116.1(2) . . ?
C20 C21 C22 121.7(2) . . ?
C19 C21 C22 122.2(2) . . ?
C24 C22 C23 116.8(2) . . ?
C24 C22 C21 121.0(2) . . ?
C23 C22 C21 122.1(2) . . ?
C25 C23 C22 120.0(2) . . ?
C25 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C26 C24 C22 120.4(2) . . ?
C26 C24 H24A 119.8 . . ?
C22 C24 H24A 119.8 . . ?
N2 C25 C23 121.1(2) . . ?
N2 C25 H25A 119.4 . . ?
C23 C25 H25A 119.4 . . ?
N2 C26 C24 121.2(2) . . ?
N2 C26 H26A 119.4 . . ?
C24 C26 H26A 119.4 . . ?

_refine_diff_density_max         0.553
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.056

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1940879'
loop_
_audit_author_name
_audit_author_address
'Qi Yue'
;East China Normal University
China
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Cu2 N2 O15'
_chemical_formula_weight         751.54

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'
Cu Cu 0.3201 1.2651 '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'
H H 0.0000 0.0000 '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                   11.2403(4)
_cell_length_b                   11.5984(5)
_cell_length_c                   11.8532(5)
_cell_angle_alpha                90.9880(10)
_cell_angle_beta                 93.6710(10)
_cell_angle_gamma                100.6850(10)
_cell_volume                     1514.72(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4880
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.86

_exptl_crystal_description       rodlike
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.482
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19259
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.722
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5893
_reflns_number_gt                4558
_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 (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)+(0.0556P)²+1.1824P] 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         5893
_refine_ls_number_parameters     440
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Cu1 Cu 0.17179(3) 0.60146(3) 0.42778(3) 0.02508(12) Uani 1 1 d . . . . .
Cu2 Cu -0.09610(3) 0.71310(3) 0.24857(3) 0.02518(12) Uani 1 1 d . . . . .
O1 O 0.2171(2) 0.7627(2) 0.3919(2) 0.0292(5) Uani 1 1 d . . . . .
O2 O 0.4170(2) 0.7990(3) 0.4276(3) 0.0551(8) Uani 1 1 d . . . . .
O3 O 0.0559(2) 0.80571(19) 0.19989(19) 0.0279(5) Uani 1 1 d . . . . .
O4 O 0.0314(2) 0.9023(2) 0.3561(2) 0.0380(6) Uani 1 1 d . . . . .
O5 O 0.1166(2) 1.0822(2) 0.1543(2) 0.0338(6) Uani 1 1 d . . . . .
O6 O -0.0860(2) 1.3455(2) 0.4446(2) 0.0331(6) Uani 1 1 d . . . . .
O7 O 0.1060(2) 1.43910(19) 0.46800(18) 0.0271(5) Uani 1 1 d . . . . .
O8 O -0.0120(2) 1.57954(19) 0.28599(19) 0.0268(5) Uani 1 1 d . . . . .
O9 O -0.1368(3) 1.5269(2) 0.1354(2) 0.0450(7) Uani 1 1 d . . . . .
O10 O 0.3445(3) 0.6109(3) 0.5633(3) 0.0499(7) Uani 1 1 d D . . . .
H10B H 0.338(5) 0.618(3) 0.6335(19) 0.11(2) Uiso 1 1 d D . . . .
H10C H 0.386(6) 0.676(3) 0.544(5) 0.14(3) Uiso 1 1 d D . . . .
O11 O -0.2219(2) 0.6458(3) 0.3473(2) 0.0401(6) Uani 1 1 d D . . . .
H11A H -0.262(5) 0.690(4) 0.381(5) 0.11(2) Uiso 1 1 d D . . . .
H11B H -0.202(4) 0.604(3) 0.400(3) 0.045(12) Uiso 1 1 d D . . . .
O12 O 0.1606(3) 0.0187(4) 0.5499(3) 0.0789(12) Uani 1 1 d . . . . .
O13 O 0.3397(3) 0.2152(4) 0.5492(4) 0.0931(14) Uani 1 1 d . . . . .
O14 O 0.2482(4) 0.8404(3) 0.6776(3) 0.0860(12) Uani 1 1 d D . . . .
O15 O 0.6807(4) 0.3169(4) 0.1784(5) 0.1146(17) Uani 1 1 d . . . . .
N1 N 0.2692(3) 0.5550(3) 0.3053(2) 0.0302(7) Uani 1 1 d . . . . .
N2 N -0.2047(2) 0.8113(2) 0.1730(2) 0.0291(6) Uani 1 1 d . . . . .
C1 C 0.3214(3) 0.8245(3) 0.3875(3) 0.0309(8) Uani 1 1 d . . . . .
C2 C 0.3236(3) 0.9373(3) 0.3251(3) 0.0294(8) Uani 1 1 d . . . . .
C3 C 0.2163(3) 0.9601(3) 0.2706(3) 0.0260(7) Uani 1 1 d . . . . .
C4 C 0.0941(3) 0.8827(3) 0.2779(3) 0.0266(7) Uani 1 1 d . . . . .
C5 C 0.2226(3) 1.0653(3) 0.2140(3) 0.0302(8) Uani 1 1 d . . . . .
C6 C 0.3285(4) 1.1454(3) 0.2122(4) 0.0422(10) Uani 1 1 d . . . . .
H6A H 0.3302 1.2150 0.1739 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4328(4) 1.1221(3) 0.2675(4) 0.0487(11) Uani 1 1 d . . . . .
H7A H 0.5048 1.1766 0.2674 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4306(3) 1.0184(3) 0.3230(4) 0.0416(9) Uani 1 1 d . . . . .
H8A H 0.5014 1.0027 0.3593 0.050 Uiso 1 1 calc R U . . .
C9 C 0.0792(3) 1.1882(3) 0.1714(3) 0.0295(8) Uani 1 1 d . . . . .
C10 C 0.0785(3) 1.2370(3) 0.2787(3) 0.0290(7) Uani 1 1 d . . . . .
H10A H 0.1089 1.2020 0.3415 0.035 Uiso 1 1 calc R U . . .
C11 C 0.0315(3) 1.3393(3) 0.2913(3) 0.0231(7) Uani 1 1 d . . . . .
C12 C 0.0162(3) 1.3798(3) 0.4102(3) 0.0241(7) Uani 1 1 d . . . . .
C13 C -0.0122(3) 1.3933(3) 0.1972(3) 0.0251(7) Uani 1 1 d . . . . .
C14 C -0.0580(3) 1.5061(3) 0.2059(3) 0.0275(7) Uani 1 1 d . . . . .
C15 C -0.0121(3) 1.3409(3) 0.0908(3) 0.0337(8) Uani 1 1 d . . . . .
H15A H -0.0427 1.3751 0.0276 0.040 Uiso 1 1 calc R U . . .
C16 C 0.0331(3) 1.2381(3) 0.0776(3) 0.0346(8) Uani 1 1 d . . . . .
H16A H 0.0322 1.2034 0.0062 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3537(3) 0.4897(3) 0.3256(3) 0.0385(9) Uani 1 1 d . . . . .
H17A H 0.3624 0.4595 0.3972 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2568(3) 0.5960(3) 0.2010(3) 0.0356(8) Uani 1 1 d . . . . .
H18A H 0.1983 0.6418 0.1858 0.043 Uiso 1 1 calc R U . . .
C19 C 0.4286(4) 0.4651(3) 0.2443(3) 0.0412(9) Uani 1 1 d . . . . .
H19A H 0.4875 0.4205 0.2624 0.049 Uiso 1 1 calc R U . . .
C20 C 0.3269(3) 0.5730(4) 0.1159(3) 0.0394(9) Uani 1 1 d . . . . .
H20A H 0.3144 0.6021 0.0443 0.047 Uiso 1 1 calc R U . . .
C21 C 0.4167(3) 0.5063(3) 0.1365(3) 0.0367(9) Uani 1 1 d . . . . .
C22 C 0.4980(4) 0.4803(4) 0.0510(3) 0.0419(9) Uani 1 1 d . . . . .
H22A H 0.5517 0.4310 0.0718 0.050 Uiso 1 1 calc R U . . .
C23 C -0.3211(4) 0.7661(4) 0.1494(4) 0.0610(14) Uani 1 1 d . . . . .
H23A H -0.3495 0.6888 0.1680 0.073 Uiso 1 1 calc R U . . .
C24 C -0.1678(3) 0.9214(3) 0.1447(3) 0.0388(9) Uani 1 1 d . . . . .
H24A H -0.0865 0.9549 0.1599 0.047 Uiso 1 1 calc R U . . .
C25 C -0.4018(4) 0.8286(4) 0.0985(5) 0.0713(16) Uani 1 1 d . . . . .
H25A H -0.4826 0.7931 0.0835 0.086 Uiso 1 1 calc R U . . .
C26 C -0.2439(4) 0.9891(3) 0.0936(4) 0.0444(10) Uani 1 1 d . . . . .
H26A H -0.2132 1.0662 0.0757 0.053 Uiso 1 1 calc R U . . .
C27 C -0.3633(3) 0.9433(3) 0.0697(3) 0.0415(9) Uani 1 1 d . . . . .
C28 C -0.4437(4) 1.0153(4) 0.0152(4) 0.0509(11) Uani 1 1 d . . . . .
H28A H -0.4084 1.0923 0.0012 0.061 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
Cu1 O1 1.908(2) . ?
Cu1 O7 1.970(2) 1_545 ?
Cu1 O6 1.993(2) 2_576 ?
Cu1 N1 1.998(3) . ?
Cu1 O10 2.424(3) . ?
Cu2 O11 1.952(3) . ?
Cu2 O3 1.968(2) . ?
Cu2 N2 2.000(3) . ?
Cu2 O8 2.001(2) 1_545 ?
O1 C1 1.260(4) . ?
O2 C1 1.236(4) . ?
O3 C4 1.271(4) . ?
O4 C4 1.242(4) . ?
O5 C9 1.387(4) . ?
O5 C5 1.394(4) . ?
O6 C12 1.241(4) . ?
O6 Cu1 1.993(2) 2_576 ?
O7 C12 1.264(4) . ?
O7 Cu1 1.970(2) 1_565 ?
O8 C14 1.280(4) . ?
O8 Cu2 2.001(2) 1_565 ?
O9 C14 1.238(4) . ?
O10 H10B 0.845(19) . ?
O10 H10C 0.85(2) . ?
O11 H11A 0.86(2) . ?
O11 H11B 0.839(19) . ?
N1 C17 1.333(4) . ?
N1 C18 1.340(4) . ?
N2 C24 1.323(5) . ?
N2 C23 1.326(5) . ?
C1 C2 1.511(5) . ?
C2 C8 1.384(5) . ?
C2 C3 1.402(5) . ?
C3 C5 1.395(5) . ?
C3 C4 1.504(5) . ?
C5 C6 1.369(5) . ?
C6 C7 1.379(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.378(5) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C16 1.379(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.395(4) . ?
C10 H10A 0.9300 . ?
C11 C13 1.394(4) . ?
C11 C12 1.509(4) . ?
C13 C15 1.391(5) . ?
C13 C14 1.496(4) . ?
C15 C16 1.389(5) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C19 1.379(5) . ?
C17 H17A 0.9300 . ?
C18 C20 1.371(5) . ?
C18 H18A 0.9300 . ?
C19 C21 1.379(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.395(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.471(5) . ?
C22 C22 1.301(8) 2_665 ?
C22 H22A 0.9300 . ?
C23 C25 1.379(6) . ?
C23 H23A 0.9300 . ?
C24 C26 1.383(5) . ?
C24 H24A 0.9300 . ?
C25 C27 1.376(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.359(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.468(5) . ?
C28 C28 1.276(8) 2_475 ?
C28 H28A 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 Cu1 O7 173.24(9) . 1_545 ?
O1 Cu1 O6 87.41(10) . 2_576 ?
O7 Cu1 O6 87.53(9) 1_545 2_576 ?
O1 Cu1 N1 90.63(11) . . ?
O7 Cu1 N1 94.70(11) 1_545 . ?
O6 Cu1 N1 175.76(11) 2_576 . ?
O1 Cu1 O10 92.77(11) . . ?
O7 Cu1 O10 91.39(10) 1_545 . ?
O6 Cu1 O10 86.25(11) 2_576 . ?
N1 Cu1 O10 90.09(12) . . ?
O11 Cu2 O3 160.00(11) . . ?
O11 Cu2 N2 91.67(11) . . ?
O3 Cu2 N2 95.58(11) . . ?
O11 Cu2 O8 88.11(10) . 1_545 ?
O3 Cu2 O8 90.58(9) . 1_545 ?
N2 Cu2 O8 162.16(10) . 1_545 ?
C1 O1 Cu1 129.4(2) . . ?
C4 O3 Cu2 106.2(2) . . ?
C9 O5 C5 117.6(3) . . ?
C12 O6 Cu1 132.8(2) . 2_576 ?
C12 O7 Cu1 120.1(2) . 1_565 ?
C14 O8 Cu2 100.45(19) . 1_565 ?
Cu1 O10 H10B 121(4) . . ?
Cu1 O10 H10C 99(5) . . ?
H10B O10 H10C 106(3) . . ?
Cu2 O11 H11A 120(4) . . ?
Cu2 O11 H11B 117(3) . . ?
H11A O11 H11B 102(5) . . ?
C17 N1 C18 117.8(3) . . ?
C17 N1 Cu1 121.8(2) . . ?
C18 N1 Cu1 120.2(2) . . ?
C24 N2 C23 116.5(3) . . ?
C24 N2 Cu2 123.9(2) . . ?
C23 N2 Cu2 119.6(3) . . ?
O2 C1 O1 125.6(3) . . ?
O2 C1 C2 120.1(3) . . ?
O1 C1 C2 114.3(3) . . ?
C8 C2 C3 120.2(3) . . ?
C8 C2 C1 120.2(3) . . ?
C3 C2 C1 119.7(3) . . ?
C5 C3 C2 117.7(3) . . ?
C5 C3 C4 118.4(3) . . ?
C2 C3 C4 123.7(3) . . ?
O4 C4 O3 122.7(3) . . ?
O4 C4 C3 118.3(3) . . ?
O3 C4 C3 118.8(3) . . ?
C6 C5 O5 121.5(3) . . ?
C6 C5 C3 122.0(3) . . ?
O5 C5 C3 116.4(3) . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C7 C8 C2 120.4(4) . . ?
C7 C8 H8A 119.8 . . ?
C2 C8 H8A 119.8 . . ?
C16 C9 C10 121.1(3) . . ?
C16 C9 O5 116.9(3) . . ?
C10 C9 O5 121.7(3) . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
C13 C11 C10 120.7(3) . . ?
C13 C11 C12 121.7(3) . . ?
C10 C11 C12 117.2(3) . . ?
O6 C12 O7 125.5(3) . . ?
O6 C12 C11 114.8(3) . . ?
O7 C12 C11 119.6(3) . . ?
C15 C13 C11 118.7(3) . . ?
C15 C13 C14 118.6(3) . . ?
C11 C13 C14 122.7(3) . . ?
O9 C14 O8 122.0(3) . . ?
O9 C14 C13 119.8(3) . . ?
O8 C14 C13 118.3(3) . . ?
C16 C15 C13 120.9(3) . . ?
C16 C15 H15A 119.5 . . ?
C13 C15 H15A 119.5 . . ?
C9 C16 C15 119.4(3) . . ?
C9 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
N1 C17 C19 122.4(3) . . ?
N1 C17 H17A 118.8 . . ?
C19 C17 H17A 118.8 . . ?
N1 C18 C20 122.6(3) . . ?
N1 C18 H18A 118.7 . . ?
C20 C18 H18A 118.7 . . ?
C17 C19 C21 120.5(3) . . ?
C17 C19 H19A 119.8 . . ?
C21 C19 H19A 119.8 . . ?
C18 C20 C21 120.1(3) . . ?
C18 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C19 C21 C20 116.5(3) . . ?
C19 C21 C22 119.8(3) . . ?
C20 C21 C22 123.6(4) . . ?
C22 C22 C21 126.1(5) 2_665 . ?
C22 C22 H22A 116.9 2_665 . ?
C21 C22 H22A 116.9 . . ?
N2 C23 C25 123.0(4) . . ?
N2 C23 H23A 118.5 . . ?
C25 C23 H23A 118.5 . . ?
N2 C24 C26 123.5(4) . . ?
N2 C24 H24A 118.2 . . ?
C26 C24 H24A 118.2 . . ?
C27 C25 C23 120.3(4) . . ?
C27 C25 H25A 119.8 . . ?
C23 C25 H25A 119.8 . . ?
C27 C26 C24 120.1(4) . . ?
C27 C26 H26A 119.9 . . ?
C24 C26 H26A 119.9 . . ?
C26 C27 C25 116.5(3) . . ?
C26 C27 C28 120.0(4) . . ?
C25 C27 C28 123.5(4) . . ?
C28 C28 C27 127.6(5) 2_475 . ?
C28 C28 H28A 116.2 2_475 . ?
C27 C28 H28A 116.2 . . ?

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
Cu1 O1 C1 O2 -15.4(6) . . . . ?
Cu1 O1 C1 C2 163.6(2) . . . . ?
O2 C1 C2 C8 -6.9(5) . . . . ?
O1 C1 C2 C8 174.0(3) . . . . ?
O2 C1 C2 C3 173.9(3) . . . . ?
O1 C1 C2 C3 -5.2(5) . . . . ?
C8 C2 C3 C5 0.9(5) . . . . ?
C1 C2 C3 C5 -180.0(3) . . . . ?
C8 C2 C3 C4 -173.9(3) . . . . ?
C1 C2 C3 C4 5.2(5) . . . . ?
Cu2 O3 C4 O4 -11.0(4) . . . . ?
Cu2 O3 C4 C3 173.9(2) . . . . ?
C5 C3 C4 O4 -85.7(4) . . . . ?
C2 C3 C4 O4 89.1(4) . . . . ?
C5 C3 C4 O3 89.6(4) . . . . ?
C2 C3 C4 O3 -95.7(4) . . . . ?
C9 O5 C5 C6 -52.3(4) . . . . ?
C9 O5 C5 C3 130.9(3) . . . . ?
C2 C3 C5 C6 -1.0(5) . . . . ?
C4 C3 C5 C6 174.1(3) . . . . ?
C2 C3 C5 O5 175.8(3) . . . . ?
C4 C3 C5 O5 -9.1(4) . . . . ?
O5 C5 C6 C7 -176.5(3) . . . . ?
C3 C5 C6 C7 0.1(6) . . . . ?
C5 C6 C7 C8 0.8(6) . . . . ?
C6 C7 C8 C2 -0.9(6) . . . . ?
C3 C2 C8 C7 0.0(6) . . . . ?
C1 C2 C8 C7 -179.1(4) . . . . ?
C5 O5 C9 C16 140.1(3) . . . . ?
C5 O5 C9 C10 -45.2(5) . . . . ?
C16 C9 C10 C11 -0.8(5) . . . . ?
O5 C9 C10 C11 -175.3(3) . . . . ?
C9 C10 C11 C13 -1.2(5) . . . . ?
C9 C10 C11 C12 171.6(3) . . . . ?
Cu1 O6 C12 O7 20.9(5) 2_576 . . . ?
Cu1 O6 C12 C11 -162.6(2) 2_576 . . . ?
Cu1 O7 C12 O6 -113.9(3) 1_565 . . . ?
Cu1 O7 C12 C11 69.8(3) 1_565 . . . ?
C13 C11 C12 O6 78.8(4) . . . . ?
C10 C11 C12 O6 -93.8(4) . . . . ?
C13 C11 C12 O7 -104.5(4) . . . . ?
C10 C11 C12 O7 82.8(4) . . . . ?
C10 C11 C13 C15 2.3(5) . . . . ?
C12 C11 C13 C15 -170.2(3) . . . . ?
C10 C11 C13 C14 -177.1(3) . . . . ?
C12 C11 C13 C14 10.5(5) . . . . ?
Cu2 O8 C14 O9 -2.8(4) 1_565 . . . ?
Cu2 O8 C14 C13 175.9(2) 1_565 . . . ?
C15 C13 C14 O9 29.6(5) . . . . ?
C11 C13 C14 O9 -151.1(3) . . . . ?
C15 C13 C14 O8 -149.2(3) . . . . ?
C11 C13 C14 O8 30.2(5) . . . . ?
C11 C13 C15 C16 -1.5(5) . . . . ?
C14 C13 C15 C16 177.9(3) . . . . ?
C10 C9 C16 C15 1.6(6) . . . . ?
O5 C9 C16 C15 176.4(3) . . . . ?
C13 C15 C16 C9 -0.5(6) . . . . ?
C18 N1 C17 C19 1.0(6) . . . . ?
Cu1 N1 C17 C19 -174.4(3) . . . . ?
C17 N1 C18 C20 0.2(6) . . . . ?
Cu1 N1 C18 C20 175.7(3) . . . . ?
N1 C17 C19 C21 -1.3(7) . . . . ?
N1 C18 C20 C21 -1.1(6) . . . . ?
C17 C19 C21 C20 0.3(6) . . . . ?
C17 C19 C21 C22 179.5(4) . . . . ?
C18 C20 C21 C19 0.8(6) . . . . ?
C18 C20 C21 C22 -178.3(4) . . . . ?
C19 C21 C22 C22 -175.3(5) . . . 2_665 ?
C20 C21 C22 C22 3.8(8) . . . 2_665 ?
C24 N2 C23 C25 -0.3(7) . . . . ?
Cu2 N2 C23 C25 179.3(4) . . . . ?
C23 N2 C24 C26 0.4(6) . . . . ?
Cu2 N2 C24 C26 -179.2(3) . . . . ?
N2 C23 C25 C27 -0.1(9) . . . . ?
N2 C24 C26 C27 -0.2(7) . . . . ?
C24 C26 C27 C25 -0.2(7) . . . . ?
C24 C26 C27 C28 -179.8(4) . . . . ?
C23 C25 C27 C26 0.3(8) . . . . ?
C23 C25 C27 C28 179.9(5) . . . . ?
C26 C27 C28 C28 178.1(6) . . . 2_475 ?
C25 C27 C28 C28 -1.5(10) . . . 2_475 ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.082

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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 1940875'
loop_
_audit_author_name
_audit_author_address
'Qi Yue'
;East China Normal University
China
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H44 Cd4 N8 O19'
_chemical_formula_weight         1870.87

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'
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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8519(3)
_cell_length_b                   11.7713(3)
_cell_length_c                   23.8980(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.9380(10)
_cell_angle_gamma                90
_cell_volume                     3332.16(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.77

_exptl_crystal_description       block
_exptl_crystal_colour            paleyellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    1.347
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44467
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.705
_diffrn_reflns_theta_max         28.151
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8118
_reflns_number_gt                6749
_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 (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)+(0.0371P)²+1.9570P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8118
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.25774(2) 0.73735(2) 0.44110(2) 0.03412(6) Uani 1 1 d . . . . .
Cd2 Cd 0.43010(2) 1.05593(2) 0.41573(2) 0.03180(6) Uani 1 1 d . . . . .
O1 O 0.17136(17) 0.76847(17) 0.35453(8) 0.0460(5) Uani 1 1 d . . . . .
O2 O 0.10261(19) 0.86408(19) 0.42351(8) 0.0531(5) Uani 1 1 d . . . . .
O3 O 0.27416(19) 1.0014(2) 0.37169(11) 0.0728(8) Uani 1 1 d . . . . .
O4 O 0.2593(2) 1.1654(2) 0.32945(12) 0.0717(7) Uani 1 1 d . . . . .
O5 O -0.09131(13) 0.79950(15) 0.32357(8) 0.0367(4) Uani 1 1 d . . . . .
O6 O -0.35185(16) 0.86418(17) 0.50893(8) 0.0424(4) Uani 1 1 d . . . . .
O7 O -0.39486(15) 1.01730(16) 0.45855(8) 0.0383(4) Uani 1 1 d . . . . .
O8 O -0.57771(15) 0.66904(17) 0.39924(10) 0.0481(5) Uani 1 1 d . . . . .
O9 O -0.57777(14) 0.84389(16) 0.43104(8) 0.0379(4) Uani 1 1 d . . . . .
O10 O 0.0906(5) 1.0562(4) 0.4883(3) 0.0875(19) Uani 0.5 1 d . . P . .
N1 N 0.52402(19) 1.0673(2) 0.32897(9) 0.0397(5) Uani 1 1 d . . . . .
N2 N 0.51176(17) 1.23938(18) 0.40559(9) 0.0339(5) Uani 1 1 d . . . . .
N3 N 0.18846(18) 0.7247(2) 0.52898(10) 0.0381(5) Uani 1 1 d . . . . .
N4 N 0.22069(18) 0.54737(19) 0.45769(10) 0.0395(5) Uani 1 1 d . . . . .
C1 C 0.1155(2) 0.8493(2) 0.37272(10) 0.0322(5) Uani 1 1 d . . . . .
C2 C 0.06073(19) 0.9306(2) 0.33136(10) 0.0280(5) Uani 1 1 d . . . . .
C3 C 0.11103(19) 1.0327(2) 0.31531(10) 0.0308(5) Uani 1 1 d . . . . .
C4 C 0.2243(2) 1.0710(2) 0.34048(12) 0.0379(6) Uani 1 1 d . . . . .
C5 C 0.0548(2) 1.1023(2) 0.27665(11) 0.0382(6) Uani 1 1 d . . . . .
H5A H 0.0878 1.1704 0.2662 0.046 Uiso 1 1 calc R U . . .
C6 C -0.0493(2) 1.0722(3) 0.25334(11) 0.0429(7) Uani 1 1 d . . . . .
H6A H -0.0853 1.1192 0.2270 0.052 Uiso 1 1 calc R U . . .
C7 C -0.0997(2) 0.9722(3) 0.26933(11) 0.0408(6) Uani 1 1 d . . . . .
H7A H -0.1697 0.9513 0.2539 0.049 Uiso 1 1 calc R U . . .
C8 C -0.04528(19) 0.9037(2) 0.30820(10) 0.0302(5) Uani 1 1 d . . . . .
C9 C -0.20087(19) 0.8004(2) 0.34266(10) 0.0304(5) Uani 1 1 d . . . . .
C10 C -0.22769(19) 0.8613(2) 0.38969(11) 0.0317(5) Uani 1 1 d . . . . .
H10A H -0.1743 0.9087 0.4070 0.038 Uiso 1 1 calc R U . . .
C11 C -0.33523(19) 0.8514(2) 0.41118(10) 0.0281(5) Uani 1 1 d . . . . .
C12 C -0.36358(19) 0.9165(2) 0.46372(10) 0.0316(5) Uani 1 1 d . . . . .
C13 C -0.41375(19) 0.7782(2) 0.38525(10) 0.0296(5) Uani 1 1 d . . . . .
C14 C -0.5297(2) 0.7622(2) 0.40660(11) 0.0316(5) Uani 1 1 d . . . . .
C15 C -0.3843(2) 0.7192(2) 0.33751(12) 0.0354(6) Uani 1 1 d . . . . .
H15A H -0.4368 0.6709 0.3201 0.043 Uiso 1 1 calc R U . . .
C16 C -0.2791(2) 0.7305(2) 0.31544(11) 0.0357(6) Uani 1 1 d . . . . .
H16A H -0.2610 0.6922 0.2829 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5269(3) 0.9863(3) 0.29089(13) 0.0501(7) Uani 1 1 d . . . . .
H17A H 0.4887 0.9188 0.2972 0.060 Uiso 1 1 calc R U . . .
C18 C 0.5857(3) 0.9984(4) 0.24127(13) 0.0615(10) Uani 1 1 d . . . . .
H18A H 0.5862 0.9393 0.2154 0.074 Uiso 1 1 calc R U . . .
C19 C 0.6416(3) 1.0962(4) 0.23098(13) 0.0597(9) Uani 1 1 d . . . . .
H19A H 0.6812 1.1044 0.1983 0.072 Uiso 1 1 calc R U . . .
C20 C 0.6393(2) 1.1846(3) 0.26996(12) 0.0482(7) Uani 1 1 d . . . . .
C21 C 0.6943(3) 1.2913(4) 0.26175(15) 0.0606(9) Uani 1 1 d . . . . .
H21A H 0.7343 1.3030 0.2294 0.073 Uiso 1 1 calc R U . . .
C22 C 0.6893(3) 1.3739(3) 0.29945(15) 0.0608(9) Uani 1 1 d . . . . .
H22A H 0.7262 1.4422 0.2931 0.073 Uiso 1 1 calc R U . . .
C23 C 0.5785(2) 1.1661(2) 0.31901(11) 0.0371(6) Uani 1 1 d . . . . .
C24 C 0.5726(2) 1.2558(2) 0.35923(11) 0.0345(6) Uani 1 1 d . . . . .
C25 C 0.6283(2) 1.3598(3) 0.34947(13) 0.0444(7) Uani 1 1 d . . . . .
C26 C 0.6211(3) 1.4450(3) 0.39012(16) 0.0544(8) Uani 1 1 d . . . . .
H26A H 0.6575 1.5141 0.3854 0.065 Uiso 1 1 calc R U . . .
C27 C 0.5612(3) 1.4265(3) 0.43608(15) 0.0532(8) Uani 1 1 d . . . . .
H27A H 0.5560 1.4826 0.4633 0.064 Uiso 1 1 calc R U . . .
C28 C 0.5071(2) 1.3225(2) 0.44249(12) 0.0426(6) Uani 1 1 d . . . . .
H28A H 0.4657 1.3111 0.4744 0.051 Uiso 1 1 calc R U . . .
C29 C 0.1724(3) 0.8115(3) 0.56299(13) 0.0520(7) Uani 1 1 d . . . . .
H29A H 0.2005 0.8824 0.5533 0.062 Uiso 1 1 calc R U . . .
C30 C 0.1151(3) 0.8012(4) 0.61277(15) 0.0653(10) Uani 1 1 d . . . . .
H30A H 0.1045 0.8641 0.6355 0.078 Uiso 1 1 calc R U . . .
C31 C 0.0750(3) 0.6978(4) 0.62737(14) 0.0638(10) Uani 1 1 d . . . . .
H31A H 0.0363 0.6896 0.6603 0.077 Uiso 1 1 calc R U . . .
C32 C 0.0916(2) 0.6032(3) 0.59311(13) 0.0506(8) Uani 1 1 d . . . . .
C33 C 0.0538(3) 0.4911(4) 0.60570(16) 0.0645(10) Uani 1 1 d . . . . .
H33A H 0.0157 0.4790 0.6386 0.077 Uiso 1 1 calc R U . . .
C34 C 0.0715(3) 0.4034(3) 0.57172(17) 0.0625(10) Uani 1 1 d . . . . .
H34A H 0.0458 0.3316 0.5814 0.075 Uiso 1 1 calc R U . . .
C35 C 0.1484(2) 0.6214(2) 0.54309(11) 0.0367(6) Uani 1 1 d . . . . .
C36 C 0.1669(2) 0.5269(2) 0.50587(12) 0.0386(6) Uani 1 1 d . . . . .
C37 C 0.1295(2) 0.4181(3) 0.52057(15) 0.0491(8) Uani 1 1 d . . . . .
C38 C 0.1520(3) 0.3298(3) 0.48285(19) 0.0655(10) Uani 1 1 d . . . . .
H38A H 0.1290 0.2562 0.4908 0.079 Uiso 1 1 calc R U . . .
C39 C 0.2069(3) 0.3510(3) 0.43498(18) 0.0651(10) Uani 1 1 d . . . . .
H39A H 0.2219 0.2925 0.4102 0.078 Uiso 1 1 calc R U . . .
C40 C 0.2400(3) 0.4615(3) 0.42372(15) 0.0531(8) Uani 1 1 d . . . . .
H40A H 0.2774 0.4757 0.3909 0.064 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
Cd1 N3 2.286(2) . ?
Cd1 O1 2.306(2) . ?
Cd1 N4 2.316(2) . ?
Cd1 O9 2.3372(17) 1_655 ?
Cd1 O8 2.3628(18) 1_655 ?
Cd1 O2 2.394(2) . ?
Cd1 C1 2.658(2) . ?
Cd1 C14 2.694(2) 1_655 ?
Cd2 O3 2.192(2) . ?
Cd2 O6 2.2582(18) 3_576 ?
Cd2 O7 2.3267(18) 1_655 ?
Cd2 N2 2.382(2) . ?
Cd2 N1 2.390(2) . ?
Cd2 O9 2.5248(19) 1_655 ?
O1 C1 1.246(3) . ?
O2 C1 1.241(3) . ?
O3 C4 1.244(4) . ?
O4 C4 1.218(3) . ?
O5 C9 1.391(3) . ?
O5 C8 1.396(3) . ?
O6 C12 1.247(3) . ?
O6 Cd2 2.2581(18) 3_576 ?
O7 C12 1.248(3) . ?
O7 Cd2 2.3267(18) 1_455 ?
O8 C14 1.246(3) . ?
O8 Cd1 2.3628(18) 1_455 ?
O9 C14 1.270(3) . ?
O9 Cd1 2.3373(17) 1_455 ?
O9 Cd2 2.5247(19) 1_455 ?
N1 C17 1.319(4) . ?
N1 C23 1.356(4) . ?
N2 C28 1.320(4) . ?
N2 C24 1.356(3) . ?
N3 C29 1.324(4) . ?
N3 C35 1.352(3) . ?
N4 C40 1.321(4) . ?
N4 C36 1.356(4) . ?
C1 C2 1.507(3) . ?
C2 C8 1.392(3) . ?
C2 C3 1.400(3) . ?
C3 C5 1.388(4) . ?
C3 C4 1.521(3) . ?
C5 C6 1.383(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.380(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.374(4) . ?
C7 H7A 0.9300 . ?
C9 C10 1.379(3) . ?
C9 C16 1.385(3) . ?
C10 C11 1.395(3) . ?
C10 H10A 0.9300 . ?
C11 C13 1.398(3) . ?
C11 C12 1.518(3) . ?
C13 C15 1.391(4) . ?
C13 C14 1.493(3) . ?
C14 Cd1 2.694(2) 1_455 ?
C15 C16 1.376(3) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.402(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.354(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.398(5) . ?
C19 H19A 0.9300 . ?
C20 C23 1.413(4) . ?
C20 C21 1.432(5) . ?
C21 C22 1.328(5) . ?
C21 H21A 0.9300 . ?
C22 C25 1.427(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.431(4) . ?
C24 C25 1.414(4) . ?
C25 C26 1.400(5) . ?
C26 C27 1.345(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.392(4) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.395(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.356(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.399(5) . ?
C31 H31A 0.9300 . ?
C32 C35 1.408(4) . ?
C32 C33 1.429(5) . ?
C33 C34 1.335(6) . ?
C33 H33A 0.9300 . ?
C34 C37 1.433(5) . ?
C34 H34A 0.9300 . ?
C35 C36 1.446(4) . ?
C36 C37 1.404(4) . ?
C37 C38 1.407(5) . ?
C38 C39 1.358(6) . ?
C38 H38A 0.9300 . ?
C39 C40 1.388(5) . ?
C39 H39A 0.9300 . ?
C40 H40A 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
N3 Cd1 O1 132.24(8) . . ?
N3 Cd1 N4 72.77(8) . . ?
O1 Cd1 N4 103.06(8) . . ?
N3 Cd1 O9 117.15(7) . 1_655 ?
O1 Cd1 O9 99.73(7) . 1_655 ?
N4 Cd1 O9 134.38(7) . 1_655 ?
N3 Cd1 O8 133.97(8) . 1_655 ?
O1 Cd1 O8 91.26(8) . 1_655 ?
N4 Cd1 O8 84.71(7) . 1_655 ?
O9 Cd1 O8 55.66(6) 1_655 1_655 ?
N3 Cd1 O2 84.51(7) . . ?
O1 Cd1 O2 55.15(7) . . ?
N4 Cd1 O2 118.88(8) . . ?
O9 Cd1 O2 106.61(7) 1_655 . ?
O8 Cd1 O2 141.06(7) 1_655 . ?
N3 Cd1 C1 110.93(8) . . ?
O1 Cd1 C1 27.94(7) . . ?
N4 Cd1 C1 117.65(8) . . ?
O9 Cd1 C1 100.64(7) 1_655 . ?
O8 Cd1 C1 115.08(8) 1_655 . ?
O2 Cd1 C1 27.81(7) . . ?
N3 Cd1 C14 131.09(8) . 1_655 ?
O1 Cd1 C14 95.72(7) . 1_655 ?
N4 Cd1 C14 110.00(8) . 1_655 ?
O9 Cd1 C14 28.12(7) 1_655 1_655 ?
O8 Cd1 C14 27.54(7) 1_655 1_655 ?
O2 Cd1 C14 126.83(8) . 1_655 ?
C1 Cd1 C14 109.78(7) . 1_655 ?
O3 Cd2 O6 98.19(10) . 3_576 ?
O3 Cd2 O7 151.49(9) . 1_655 ?
O6 Cd2 O7 96.59(7) 3_576 1_655 ?
O3 Cd2 N2 123.75(8) . . ?
O6 Cd2 N2 83.27(7) 3_576 . ?
O7 Cd2 N2 82.10(7) 1_655 . ?
O3 Cd2 N1 90.55(9) . . ?
O6 Cd2 N1 152.17(8) 3_576 . ?
O7 Cd2 N1 87.59(7) 1_655 . ?
N2 Cd2 N1 70.02(8) . . ?
O3 Cd2 O9 75.24(8) . 1_655 ?
O6 Cd2 O9 106.14(7) 3_576 1_655 ?
O7 Cd2 O9 77.28(6) 1_655 1_655 ?
N2 Cd2 O9 158.13(6) . 1_655 ?
N1 Cd2 O9 101.63(7) . 1_655 ?
C1 O1 Cd1 91.91(16) . . ?
C1 O2 Cd1 88.01(16) . . ?
C4 O3 Cd2 118.07(19) . . ?
C9 O5 C8 117.21(19) . . ?
C12 O6 Cd2 116.63(17) . 3_576 ?
C12 O7 Cd2 119.13(15) . 1_455 ?
C14 O8 Cd1 91.18(15) . 1_455 ?
C14 O9 Cd1 91.73(14) . 1_455 ?
C14 O9 Cd2 131.47(16) . 1_455 ?
Cd1 O9 Cd2 125.48(7) 1_455 1_455 ?
C17 N1 C23 118.4(3) . . ?
C17 N1 Cd2 125.6(2) . . ?
C23 N1 Cd2 116.02(17) . . ?
C28 N2 C24 118.4(2) . . ?
C28 N2 Cd2 125.32(19) . . ?
C24 N2 Cd2 116.20(17) . . ?
C29 N3 C35 118.8(3) . . ?
C29 N3 Cd1 125.3(2) . . ?
C35 N3 Cd1 115.33(18) . . ?
C40 N4 C36 118.8(3) . . ?
C40 N4 Cd1 126.6(2) . . ?
C36 N4 Cd1 114.44(18) . . ?
O2 C1 O1 122.2(2) . . ?
O2 C1 C2 119.2(2) . . ?
O1 C1 C2 118.6(2) . . ?
O2 C1 Cd1 64.18(14) . . ?
O1 C1 Cd1 60.15(14) . . ?
C2 C1 Cd1 165.56(16) . . ?
C8 C2 C3 118.3(2) . . ?
C8 C2 C1 118.6(2) . . ?
C3 C2 C1 123.1(2) . . ?
C5 C3 C2 119.3(2) . . ?
C5 C3 C4 119.0(2) . . ?
C2 C3 C4 121.6(2) . . ?
O4 C4 O3 124.9(3) . . ?
O4 C4 C3 119.2(3) . . ?
O3 C4 C3 115.9(2) . . ?
C6 C5 C3 121.2(3) . . ?
C6 C5 H5A 119.4 . . ?
C3 C5 H5A 119.4 . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C8 C7 C6 119.4(2) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C7 C8 C2 122.1(2) . . ?
C7 C8 O5 121.0(2) . . ?
C2 C8 O5 116.8(2) . . ?
C10 C9 C16 121.5(2) . . ?
C10 C9 O5 121.0(2) . . ?
C16 C9 O5 117.3(2) . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C10 C11 C13 119.4(2) . . ?
C10 C11 C12 119.5(2) . . ?
C13 C11 C12 121.0(2) . . ?
O6 C12 O7 125.4(2) . . ?
O6 C12 C11 116.5(2) . . ?
O7 C12 C11 118.1(2) . . ?
C15 C13 C11 119.3(2) . . ?
C15 C13 C14 118.5(2) . . ?
C11 C13 C14 122.2(2) . . ?
O8 C14 O9 121.4(2) . . ?
O8 C14 C13 119.0(2) . . ?
O9 C14 C13 119.6(2) . . ?
O8 C14 Cd1 61.28(13) . 1_455 ?
O9 C14 Cd1 60.15(12) . 1_455 ?
C13 C14 Cd1 177.59(18) . 1_455 ?
C16 C15 C13 121.5(2) . . ?
C16 C15 H15A 119.3 . . ?
C13 C15 H15A 119.3 . . ?
C15 C16 C9 118.6(2) . . ?
C15 C16 H16A 120.7 . . ?
C9 C16 H16A 120.7 . . ?
N1 C17 C18 122.4(3) . . ?
N1 C17 H17A 118.8 . . ?
C18 C17 H17A 118.8 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 H19A 120.3 . . ?
C20 C19 H19A 120.3 . . ?
C19 C20 C23 117.4(3) . . ?
C19 C20 C21 122.9(3) . . ?
C23 C20 C21 119.7(3) . . ?
C22 C21 C20 121.2(3) . . ?
C22 C21 H21A 119.4 . . ?
C20 C21 H21A 119.4 . . ?
C21 C22 C25 121.3(3) . . ?
C21 C22 H22A 119.4 . . ?
C25 C22 H22A 119.4 . . ?
N1 C23 C20 122.5(3) . . ?
N1 C23 C24 118.8(2) . . ?
C20 C23 C24 118.8(3) . . ?
N2 C24 C25 121.5(3) . . ?
N2 C24 C23 118.9(2) . . ?
C25 C24 C23 119.6(3) . . ?
C26 C25 C24 117.7(3) . . ?
C26 C25 C22 122.9(3) . . ?
C24 C25 C22 119.4(3) . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 119.3(3) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
N2 C28 C27 123.3(3) . . ?
N2 C28 H28A 118.4 . . ?
C27 C28 H28A 118.4 . . ?
N3 C29 C30 122.7(3) . . ?
N3 C29 H29A 118.6 . . ?
C30 C29 H29A 118.6 . . ?
C31 C30 C29 118.8(3) . . ?
C31 C30 H30A 120.6 . . ?
C29 C30 H30A 120.6 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
C31 C32 C35 117.2(3) . . ?
C31 C32 C33 124.0(3) . . ?
C35 C32 C33 118.8(3) . . ?
C34 C33 C32 122.0(3) . . ?
C34 C33 H33A 119.0 . . ?
C32 C33 H33A 119.0 . . ?
C33 C34 C37 121.0(3) . . ?
C33 C34 H34A 119.5 . . ?
C37 C34 H34A 119.5 . . ?
N3 C35 C32 122.0(3) . . ?
N3 C35 C36 118.5(2) . . ?
C32 C35 C36 119.5(3) . . ?
N4 C36 C37 122.4(3) . . ?
N4 C36 C35 118.1(2) . . ?
C37 C36 C35 119.5(3) . . ?
C36 C37 C38 116.4(3) . . ?
C36 C37 C34 119.2(3) . . ?
C38 C37 C34 124.3(3) . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 H38A 119.6 . . ?
C38 C39 C40 118.8(3) . . ?
C38 C39 H39A 120.6 . . ?
C40 C39 H39A 120.6 . . ?
N4 C40 C39 122.8(3) . . ?
N4 C40 H40A 118.6 . . ?
C39 C40 H40A 118.6 . . ?

_refine_diff_density_max         0.668
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.078

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1940878'
loop_
_audit_author_name
_audit_author_address
'Qi Yue'
;East China Normal University
China
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Co2 N2 O10'
_chemical_formula_weight         662.32

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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

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

_cell_length_a                   27.576(3)
_cell_length_b                   52.262(5)
_cell_length_c                   7.4230(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10698.1(18)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5218
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      21.44

_exptl_crystal_description       rodlike
_exptl_crystal_colour            deeppurple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             5376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.304
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37424
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -70
_diffrn_reflns_limit_k_max       70
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         0.779
_diffrn_reflns_theta_max         28.586
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6212
_reflns_number_gt                4756
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

_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 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²+25.1853P] 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_abs_structure_details 
;
 Flack x determined using 1643 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.479(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6212
_refine_ls_number_parameters     387
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1307
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.022
_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 0.18858(4) 0.05364(2) 0.58350(12) 0.0223(2) Uani 1 1 d . . . . .
Co2 Co 0.36080(4) -0.04895(2) 0.52050(13) 0.0248(2) Uani 1 1 d . . . . .
N1 N 0.2032(2) 0.09408(10) 0.5439(9) 0.0272(13) Uani 1 1 d . . . . .
N2 N 0.3813(2) -0.01278(11) 0.5683(11) 0.0359(15) Uani 1 1 d . . . . .
O1 O 0.1721(2) 0.01490(9) 0.6090(8) 0.0345(13) Uani 1 1 d . . . . .
O2 O 0.2381(2) -0.00231(9) 0.4817(9) 0.0409(15) Uani 1 1 d . . . . .
O3 O 0.28978(18) -0.05089(8) 0.5603(7) 0.0267(11) Uani 1 1 d . . . . .
O4 O 0.25810(19) -0.05209(9) 0.2811(7) 0.0288(11) Uani 1 1 d . . . . .
O5 O 0.21361(19) -0.09657(9) 0.5141(8) 0.0324(12) Uani 1 1 d . . . . .
O6 O 0.1457(2) -0.17281(10) -0.1001(7) 0.0334(12) Uani 1 1 d . . . . .
O7 O 0.1160(2) -0.19385(9) 0.1288(7) 0.0306(12) Uani 1 1 d . . . . .
O8 O 0.1956(2) -0.19589(11) 0.5241(11) 0.0528(19) Uani 1 1 d . . . . .
O9 O 0.11657(19) -0.18821(9) 0.5215(7) 0.0280(11) Uani 1 1 d . . . . .
O10 O 0.2432(2) 0.04566(10) 0.4068(7) 0.0293(11) Uani 1 1 d D . . . .
H10B H 0.229(3) 0.0460(13) 0.307(6) 0.03(2) Uiso 1 1 d D . . . .
H10C H 0.237(4) 0.0313(11) 0.449(11) 0.08(4) Uiso 1 1 d D . . . .
C1 C 0.1976(3) -0.00369(12) 0.5568(11) 0.0279(16) Uani 1 1 d . . . . .
C2 C 0.1767(3) -0.03023(12) 0.5801(11) 0.0263(14) Uani 1 1 d . . . . .
C3 C 0.2041(3) -0.05171(12) 0.5290(10) 0.0242(14) Uani 1 1 d . . . . .
C4 C 0.2548(3) -0.05080(12) 0.4477(9) 0.0218(14) Uani 1 1 d . . . . .
C5 C 0.1843(3) -0.07598(12) 0.5521(10) 0.0268(16) Uani 1 1 d . . . . .
C6 C 0.1386(3) -0.07935(14) 0.6254(12) 0.0367(19) Uani 1 1 d . . . . .
H6A H 0.1268 -0.0957 0.6471 0.044 Uiso 1 1 calc R U . . .
C7 C 0.1106(3) -0.05790(18) 0.6665(15) 0.049(2) Uani 1 1 d . . . . .
H7A H 0.0788 -0.0598 0.7067 0.059 Uiso 1 1 calc R U . . .
C8 C 0.1306(3) -0.03350(15) 0.6467(12) 0.0354(18) Uani 1 1 d . . . . .
H8A H 0.1124 -0.0192 0.6791 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1936(3) -0.11560(12) 0.4036(11) 0.0281(16) Uani 1 1 d . . . . .
C10 C 0.1866(3) -0.13940(12) 0.4772(10) 0.0261(15) Uani 1 1 d . . . . .
H10A H 0.1934 -0.1424 0.5980 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1690(3) -0.15915(12) 0.3673(10) 0.0241(15) Uani 1 1 d . . . . .
C12 C 0.1612(3) -0.18392(12) 0.4725(10) 0.0268(16) Uani 1 1 d . . . . .
C13 C 0.1589(2) -0.15496(13) 0.1879(9) 0.0216(14) Uani 1 1 d . . . . .
C14 C 0.1394(2) -0.17544(12) 0.0652(9) 0.0237(14) Uani 1 1 d . . . . .
C15 C 0.1670(3) -0.13037(13) 0.1172(10) 0.0284(16) Uani 1 1 d . . . . .
H15A H 0.1609 -0.1273 -0.0042 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1837(3) -0.11057(12) 0.2241(11) 0.0281(16) Uani 1 1 d . . . . .
H16A H 0.1883 -0.0943 0.1765 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2135(3) 0.10282(14) 0.3789(12) 0.0360(18) Uani 1 1 d . . . . .
H17A H 0.2166 0.0912 0.2849 0.043 Uiso 1 1 calc R U . . .
C18 C 0.2005(3) 0.11116(14) 0.6760(12) 0.0346(18) Uani 1 1 d . . . . .
H18A H 0.1947 0.1054 0.7927 0.041 Uiso 1 1 calc R U . . .
C19 C 0.2198(3) 0.12887(15) 0.3429(15) 0.047(2) Uani 1 1 d . . . . .
H19A H 0.2275 0.1342 0.2269 0.057 Uiso 1 1 calc R U . . .
C20 C 0.2059(3) 0.13732(15) 0.6462(15) 0.045(2) Uani 1 1 d . . . . .
H20A H 0.2036 0.1486 0.7425 0.054 Uiso 1 1 calc R U . . .
C21 C 0.2146(3) 0.14653(14) 0.4775(15) 0.043(2) Uani 1 1 d . . . . .
C22 C 0.2155(3) 0.17481(15) 0.4368(19) 0.062(3) Uani 1 1 d . . . . .
H22A H 0.2298 0.1841 0.5369 0.075 Uiso 1 1 calc R U . . .
H22B H 0.2348 0.1780 0.3300 0.075 Uiso 1 1 calc R U . . .
C23 C 0.4265(4) -0.00466(19) 0.576(3) 0.107(6) Uani 1 1 d . U . . .
H23A H 0.4511 -0.0168 0.5679 0.129 Uiso 1 1 calc R U . . .
C24 C 0.3480(3) 0.00480(14) 0.5928(14) 0.042(2) Uani 1 1 d . . . . .
H24A H 0.3156 -0.0002 0.5897 0.050 Uiso 1 1 calc R U . . .
C25 C 0.4395(4) 0.0202(2) 0.596(3) 0.124(9) Uani 1 1 d . . . . .
H25A H 0.4720 0.0248 0.5896 0.148 Uiso 1 1 calc R U . . .
C26 C 0.3582(3) 0.03003(15) 0.6226(14) 0.042(2) Uani 1 1 d . . . . .
H26A H 0.3329 0.0415 0.6407 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4048(3) 0.03864(15) 0.6262(14) 0.043(2) Uani 1 1 d . . . . .
C28 C 0.4144(3) 0.06651(16) 0.6569(15) 0.050(2) Uani 1 1 d . . . . .
H28A H 0.3955 0.0718 0.7607 0.060 Uiso 1 1 calc R U . . .
H28B H 0.4018 0.0758 0.5538 0.060 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 O10 2.041(6) . ?
Co1 O4 2.078(5) 10 ?
Co1 O1 2.083(5) . ?
Co1 O9 2.108(5) 4 ?
Co1 O7 2.143(6) 4 ?
Co1 N1 2.172(5) . ?
Co1 H10C 2.03(11) . ?
Co2 O9 1.972(5) 7_544 ?
Co2 O3 1.983(5) . ?
Co2 N2 2.005(6) . ?
Co2 O6 2.007(5) 7_545 ?
N1 C18 1.329(10) . ?
N1 C17 1.337(10) . ?
N2 C24 1.312(10) . ?
N2 C23 1.317(12) . ?
O1 C1 1.261(8) . ?
O2 C1 1.252(9) . ?
O3 C4 1.277(9) . ?
O4 C4 1.242(9) . ?
O4 Co1 2.078(5) 10_554 ?
O5 C5 1.375(9) . ?
O5 C9 1.403(8) . ?
O6 C14 1.246(9) . ?
O6 Co2 2.007(5) 15_444 ?
O7 C14 1.251(8) . ?
O7 Co1 2.143(6) 8_544 ?
O8 C12 1.199(9) . ?
O9 C12 1.303(9) . ?
O9 Co2 1.972(5) 15_445 ?
O9 Co1 2.108(5) 8_544 ?
O10 H10B 0.83(3) . ?
O10 H10C 0.83(3) . ?
C1 C2 1.512(9) . ?
C2 C8 1.375(11) . ?
C2 C3 1.406(9) . ?
C3 C5 1.392(9) . ?
C3 C4 1.522(10) . ?
C5 C6 1.383(11) . ?
C6 C7 1.396(12) . ?
C6 H6A 0.9300 . ?
C7 C8 1.397(12) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.372(10) . ?
C9 C16 1.385(11) . ?
C10 C11 1.402(9) . ?
C10 H10A 0.9300 . ?
C11 C13 1.378(10) . ?
C11 C12 1.527(9) . ?
C13 C15 1.406(9) . ?
C13 C14 1.505(9) . ?
C15 C16 1.383(10) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C19 1.398(11) . ?
C17 H17A 0.9300 . ?
C18 C20 1.393(11) . ?
C18 H18A 0.9300 . ?
C19 C21 1.367(14) . ?
C19 H19A 0.9300 . ?
C20 C21 1.363(14) . ?
C20 H20A 0.9300 . ?
C21 C22 1.509(10) . ?
C22 C28 1.499(12) 11_454 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C25 1.356(13) . ?
C23 H23A 0.9300 . ?
C24 C26 1.367(10) . ?
C24 H24A 0.9300 . ?
C25 C27 1.376(13) . ?
C25 H25A 0.9300 . ?
C26 C27 1.361(12) . ?
C26 H26A 0.9300 . ?
C27 C28 1.498(11) . ?
C28 C22 1.498(12) 3 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?

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
O10 Co1 O4 85.6(2) . 10 ?
O10 Co1 O1 91.2(2) . . ?
O4 Co1 O1 93.0(2) 10 . ?
O10 Co1 O9 178.5(2) . 4 ?
O4 Co1 O9 92.9(2) 10 4 ?
O1 Co1 O9 88.8(2) . 4 ?
O10 Co1 O7 94.3(2) . 4 ?
O4 Co1 O7 178.7(2) 10 4 ?
O1 Co1 O7 88.3(2) . 4 ?
O9 Co1 O7 87.1(2) 4 4 ?
O10 Co1 N1 88.5(2) . . ?
O4 Co1 N1 90.1(2) 10 . ?
O1 Co1 N1 176.8(3) . . ?
O9 Co1 N1 91.5(2) 4 . ?
O7 Co1 N1 88.5(2) 4 . ?
O10 Co1 H10C 23.6(9) . . ?
O4 Co1 H10C 82(2) 10 . ?
O1 Co1 H10C 68.2(12) . . ?
O9 Co1 H10C 156.0(9) 4 . ?
O7 Co1 H10C 98(2) 4 . ?
N1 Co1 H10C 111.8(11) . . ?
O9 Co2 O3 101.6(2) 7_544 . ?
O9 Co2 N2 117.6(3) 7_544 . ?
O3 Co2 N2 107.5(2) . . ?
O9 Co2 O6 99.2(2) 7_544 7_545 ?
O3 Co2 O6 111.4(2) . 7_545 ?
N2 Co2 O6 118.3(3) . 7_545 ?
C18 N1 C17 117.3(6) . . ?
C18 N1 Co1 122.9(5) . . ?
C17 N1 Co1 119.7(5) . . ?
C24 N2 C23 115.5(7) . . ?
C24 N2 Co2 119.1(6) . . ?
C23 N2 Co2 125.3(6) . . ?
C1 O1 Co1 126.8(5) . . ?
C4 O3 Co2 130.5(5) . . ?
C4 O4 Co1 139.2(5) . 10_554 ?
C5 O5 C9 116.3(6) . . ?
C14 O6 Co2 108.9(4) . 15_444 ?
C14 O7 Co1 132.6(5) . 8_544 ?
C12 O9 Co2 113.4(4) . 15_445 ?
C12 O9 Co1 122.1(5) . 8_544 ?
Co2 O9 Co1 119.6(2) 15_445 8_544 ?
Co1 O10 H10B 103(6) . . ?
Co1 O10 H10C 77(8) . . ?
H10B O10 H10C 105(4) . . ?
O2 C1 O1 126.2(7) . . ?
O2 C1 C2 116.4(6) . . ?
O1 C1 C2 117.4(7) . . ?
C8 C2 C3 119.7(6) . . ?
C8 C2 C1 120.5(6) . . ?
C3 C2 C1 119.8(6) . . ?
C5 C3 C2 118.9(7) . . ?
C5 C3 C4 116.0(6) . . ?
C2 C3 C4 125.2(6) . . ?
O4 C4 O3 126.6(7) . . ?
O4 C4 C3 117.5(6) . . ?
O3 C4 C3 115.7(6) . . ?
O5 C5 C6 121.1(6) . . ?
O5 C5 C3 117.1(7) . . ?
C6 C5 C3 121.5(7) . . ?
C5 C6 C7 119.2(7) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C6 C7 C8 119.5(8) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C2 C8 C7 121.1(7) . . ?
C2 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C10 C9 C16 121.9(7) . . ?
C10 C9 O5 117.7(7) . . ?
C16 C9 O5 120.3(6) . . ?
C9 C10 C11 118.9(7) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
C13 C11 C10 121.0(6) . . ?
C13 C11 C12 126.9(6) . . ?
C10 C11 C12 112.0(6) . . ?
O8 C12 O9 124.6(7) . . ?
O8 C12 C11 119.7(7) . . ?
O9 C12 C11 114.9(6) . . ?
C11 C13 C15 118.3(6) . . ?
C11 C13 C14 123.0(6) . . ?
C15 C13 C14 118.7(6) . . ?
O6 C14 O7 121.9(6) . . ?
O6 C14 C13 117.8(6) . . ?
O7 C14 C13 120.2(6) . . ?
C16 C15 C13 121.5(7) . . ?
C16 C15 H15A 119.2 . . ?
C13 C15 H15A 119.2 . . ?
C15 C16 C9 118.4(6) . . ?
C15 C16 H16A 120.8 . . ?
C9 C16 H16A 120.8 . . ?
N1 C17 C19 122.3(8) . . ?
N1 C17 H17A 118.9 . . ?
C19 C17 H17A 118.9 . . ?
N1 C18 C20 122.4(8) . . ?
N1 C18 H18A 118.8 . . ?
C20 C18 H18A 118.8 . . ?
C21 C19 C17 120.3(9) . . ?
C21 C19 H19A 119.8 . . ?
C17 C19 H19A 119.8 . . ?
C21 C20 C18 120.8(8) . . ?
C21 C20 H20A 119.6 . . ?
C18 C20 H20A 119.6 . . ?
C20 C21 C19 116.8(7) . . ?
C20 C21 C22 122.2(9) . . ?
C19 C21 C22 120.9(10) . . ?
C28 C22 C21 108.1(7) 11_454 . ?
C28 C22 H22A 110.1 11_454 . ?
C21 C22 H22A 110.1 . . ?
C28 C22 H22B 110.1 11_454 . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
N2 C23 C25 124.3(9) . . ?
N2 C23 H23A 117.8 . . ?
C25 C23 H23A 117.8 . . ?
N2 C24 C26 123.6(8) . . ?
N2 C24 H24A 118.2 . . ?
C26 C24 H24A 118.2 . . ?
C23 C25 C27 120.3(10) . . ?
C23 C25 H25A 119.9 . . ?
C27 C25 H25A 119.9 . . ?
C27 C26 C24 121.1(8) . . ?
C27 C26 H26A 119.4 . . ?
C24 C26 H26A 119.4 . . ?
C26 C27 C25 115.0(8) . . ?
C26 C27 C28 119.4(8) . . ?
C25 C27 C28 125.6(9) . . ?
C27 C28 C22 118.9(8) . 3 ?
C27 C28 H28A 107.6 . . ?
C22 C28 H28A 107.6 3 . ?
C27 C28 H28B 107.6 . . ?
C22 C28 H28B 107.6 3 . ?
H28A C28 H28B 107.0 . . ?

_refine_diff_density_max         1.267
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.105

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1940877'
loop_
_audit_author_name
_audit_author_address
'Qi Yue'
;East China Normal University
China
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H72 N8 Ni4 O31'
_chemical_formula_weight         1876.22

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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   13.6058(4)
_cell_length_b                   24.4866(7)
_cell_length_c                   11.6606(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3884.84(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.30

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.051
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51733
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.663
_diffrn_reflns_theta_max         28.218
_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 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9360
_reflns_number_gt                8185
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_max     0.962
_reflns_Friedel_fraction_full    0.988

_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 (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)+(0.0384P)²] 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_abs_structure_details 
;
 Flack x determined using 3441 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(4)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         9360
_refine_ls_number_parameters     599
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

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
Ni2 Ni 0.85506(3) 0.26777(2) 0.93603(4) 0.02079(10) Uani 1 1 d . . . . .
Ni1 Ni 0.56786(3) 0.47304(2) 0.23098(4) 0.02095(10) Uani 1 1 d . . . . .
O1 O 0.57162(16) 0.38915(8) 0.2224(2) 0.0270(5) Uani 1 1 d . . . . .
O2 O 0.67471(18) 0.32513(10) 0.1658(2) 0.0337(6) Uani 1 1 d . . . . .
O3 O 0.55465(17) 0.46524(10) 0.4069(2) 0.0289(6) Uani 1 1 d . . . . .
O4 O 0.5141(2) 0.40081(13) 0.5315(3) 0.0480(8) Uani 1 1 d . . . . .
O5 O 0.88107(17) 0.38402(11) 0.6360(2) 0.0355(6) Uani 1 1 d . . . . .
O6 O 0.95851(15) 0.30696(9) 0.8390(2) 0.0242(5) Uani 1 1 d . . . . .
O7 O 0.94032(18) 0.39423(10) 0.8929(2) 0.0301(6) Uani 1 1 d . . . . .
O8 O 1.15638(16) 0.35223(10) 0.9184(2) 0.0318(6) Uani 1 1 d . . . . .
O9 O 1.28907(16) 0.37967(10) 0.8243(2) 0.0348(6) Uani 1 1 d . . . . .
O10 O 0.55793(18) 0.55764(10) 0.2393(3) 0.0323(6) Uani 1 1 d D . . . .
H10A H 0.544(3) 0.5678(16) 0.176(2) 0.030(12) Uiso 1 1 d D . . . .
H10B H 0.606(2) 0.5723(15) 0.258(4) 0.040(13) Uiso 1 1 d D . . . .
O11 O 0.57356(19) 0.47639(11) 0.0510(2) 0.0307(6) Uani 1 1 d D . . . .
H11A H 0.530(3) 0.499(2) 0.027(5) 0.077(18) Uiso 1 1 d D . . . .
H11B H 0.557(4) 0.4429(14) 0.027(5) 0.08(2) Uiso 1 1 d D . . . .
O12 O 0.78752(18) 0.34316(11) 0.9722(2) 0.0296(6) Uani 1 1 d D . . . .
H12A H 0.774(3) 0.3415(17) 1.043(2) 0.037(12) Uiso 1 1 d D . . . .
H12B H 0.832(3) 0.3636(16) 0.947(5) 0.060(15) Uiso 1 1 d D . . . .
O13 O 0.91463(19) 0.19323(10) 0.8984(3) 0.0375(7) Uani 1 1 d D . . . .
H13A H 0.875(3) 0.1686(14) 0.880(4) 0.046(13) Uiso 1 1 d D . . . .
H13B H 0.963(2) 0.1802(16) 0.933(4) 0.047(12) Uiso 1 1 d D . . . .
O14 O 0.7429(2) 0.22987(12) 1.0316(3) 0.0338(6) Uani 1 1 d D . . . .
H14B H 0.711(3) 0.2045(15) 1.004(4) 0.060(16) Uiso 1 1 d D . . . .
H14C H 0.715(3) 0.2483(17) 1.078(4) 0.056(16) Uiso 1 1 d D . . . .
O15 O 0.8430(5) 0.1350(3) 1.3998(7) 0.072(2) Uani 0.5 1 d . . P . .
O16 O 1.07558(19) 0.13157(11) 0.9744(3) 0.0426(7) Uani 1 1 d . . . . .
N1 N 0.72229(17) 0.47764(10) 0.2346(3) 0.0230(5) Uani 1 1 d . . . . .
N2 N 1.41338(18) 0.46947(11) 0.2152(3) 0.0251(6) Uani 1 1 d . . . . .
N3 N 0.9370(2) 0.27180(12) 1.0883(2) 0.0262(6) Uani 1 1 d . . . . .
N4 N 1.2696(2) 0.23967(11) 1.7889(3) 0.0255(6) Uani 1 1 d . . . . .
C1 C 0.6454(2) 0.35887(12) 0.2388(3) 0.0224(6) Uani 1 1 d . . . . .
C2 C 0.7025(2) 0.36410(12) 0.3488(3) 0.0222(7) Uani 1 1 d . . . . .
C3 C 0.6698(2) 0.39275(12) 0.4454(3) 0.0214(6) Uani 1 1 d . . . . .
C4 C 0.5706(2) 0.42084(14) 0.4593(3) 0.0256(7) Uani 1 1 d . . . . .
C5 C 0.7320(2) 0.39773(14) 0.5402(3) 0.0258(7) Uani 1 1 d . . . . .
H5A H 0.7102 0.4163 0.6050 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8242(3) 0.37585(15) 0.5392(3) 0.0275(8) Uani 1 1 d . . . . .
C7 C 0.8560(2) 0.34454(14) 0.4464(4) 0.0315(8) Uani 1 1 d . . . . .
H7A H 0.9173 0.3277 0.4474 0.038 Uiso 1 1 calc R U . . .
C8 C 0.7944(2) 0.33907(14) 0.3533(3) 0.0278(8) Uani 1 1 d . . . . .
H8A H 0.8148 0.3180 0.2914 0.033 Uiso 1 1 calc R U . . .
C9 C 0.9828(2) 0.38843(14) 0.6274(3) 0.0254(7) Uani 1 1 d . . . . .
C10 C 1.0347(2) 0.37535(12) 0.7260(3) 0.0210(6) Uani 1 1 d . . . . .
C11 C 0.9748(2) 0.35748(13) 0.8292(3) 0.0217(7) Uani 1 1 d . . . . .
C12 C 1.1371(2) 0.38115(12) 0.7256(3) 0.0222(6) Uani 1 1 d . . . . .
C13 C 1.1979(2) 0.37010(12) 0.8311(3) 0.0253(7) Uani 1 1 d . . . . .
C14 C 1.1838(3) 0.39872(14) 0.6259(3) 0.0285(8) Uani 1 1 d . . . . .
H14A H 1.2520 0.4015 0.6242 0.034 Uiso 1 1 calc R U . . .
C15 C 1.1301(3) 0.41198(15) 0.5299(3) 0.0329(8) Uani 1 1 d . . . . .
H15A H 1.1623 0.4237 0.4640 0.039 Uiso 1 1 calc R U . . .
C16 C 1.0296(3) 0.40800(15) 0.5306(3) 0.0322(8) Uani 1 1 d . . . . .
H16A H 0.9933 0.4184 0.4667 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7779(2) 0.46035(13) 0.1469(3) 0.0261(7) Uani 1 1 d . . . . .
H17A H 0.7462 0.4475 0.0816 0.031 Uiso 1 1 calc R U . . .
C18 C 0.7699(2) 0.49597(13) 0.3273(3) 0.0253(7) Uani 1 1 d . . . . .
H18A H 0.7329 0.5075 0.3899 0.030 Uiso 1 1 calc R U . . .
C19 C 0.8794(2) 0.46041(14) 0.1477(3) 0.0271(7) Uani 1 1 d . . . . .
H19A H 0.9145 0.4472 0.0851 0.032 Uiso 1 1 calc R U . . .
C20 C 0.8705(2) 0.49868(13) 0.3349(3) 0.0262(7) Uani 1 1 d . . . . .
H20A H 0.9000 0.5126 0.4006 0.031 Uiso 1 1 calc R U . . .
C21 C 0.9284(2) 0.48057(12) 0.2440(4) 0.0245(7) Uani 1 1 d . . . . .
C22 C 1.0359(2) 0.48425(14) 0.2523(3) 0.0293(8) Uani 1 1 d . . . . .
H22A H 1.0612 0.5050 0.3122 0.035 Uiso 1 1 calc R U . . .
C23 C 1.1003(2) 0.46092(14) 0.1826(3) 0.0283(8) Uani 1 1 d . . . . .
H23A H 1.0758 0.4406 0.1215 0.034 Uiso 1 1 calc R U . . .
C24 C 1.2078(2) 0.46476(14) 0.1946(3) 0.0245(7) Uani 1 1 d . . . . .
C25 C 1.2684(2) 0.43153(15) 0.1303(4) 0.0328(8) Uani 1 1 d . . . . .
H25A H 1.2414 0.4070 0.0783 0.039 Uiso 1 1 calc R U . . .
C26 C 1.2536(2) 0.50162(15) 0.2692(3) 0.0290(8) Uani 1 1 d . . . . .
H26A H 1.2161 0.5253 0.3135 0.035 Uiso 1 1 calc R U . . .
C27 C 1.3691(2) 0.43468(15) 0.1431(4) 0.0341(9) Uani 1 1 d . . . . .
H27A H 1.4083 0.4115 0.0995 0.041 Uiso 1 1 calc R U . . .
C28 C 1.3543(2) 0.50245(14) 0.2763(3) 0.0274(7) Uani 1 1 d . . . . .
H28A H 1.3833 0.5273 0.3264 0.033 Uiso 1 1 calc R U . . .
C29 C 0.9249(3) 0.23374(15) 1.1696(3) 0.0318(8) Uani 1 1 d . . . . .
H29A H 0.8791 0.2062 1.1573 0.038 Uiso 1 1 calc R U . . .
C30 C 1.0042(3) 0.31010(15) 1.1075(3) 0.0317(8) Uani 1 1 d . . . . .
H30A H 1.0139 0.3367 1.0518 0.038 Uiso 1 1 calc R U . . .
C31 C 0.9774(3) 0.23364(15) 1.2706(3) 0.0325(8) Uani 1 1 d . . . . .
H31A H 0.9657 0.2069 1.3255 0.039 Uiso 1 1 calc R U . . .
C32 C 1.0603(3) 0.31234(15) 1.2061(3) 0.0339(9) Uani 1 1 d . . . . .
H32A H 1.1065 0.3399 1.2156 0.041 Uiso 1 1 calc R U . . .
C33 C 1.0475(3) 0.27356(15) 1.2902(3) 0.0307(8) Uani 1 1 d . . . . .
C34 C 1.1101(3) 0.27475(15) 1.3937(3) 0.0351(9) Uani 1 1 d . . . . .
H34A H 1.1651 0.2973 1.3930 0.042 Uiso 1 1 calc R U . . .
C35 C 1.0926(3) 0.24566(16) 1.4877(4) 0.0366(9) Uani 1 1 d . . . . .
H35A H 1.0362 0.2242 1.4887 0.044 Uiso 1 1 calc R U . . .
C36 C 1.1555(3) 0.24463(15) 1.5902(3) 0.0303(8) Uani 1 1 d . . . . .
C38 C 1.2536(3) 0.25997(17) 1.5891(3) 0.0334(8) Uani 1 1 d . . . . .
H38A H 1.2828 0.2726 1.5221 0.040 Uiso 1 1 calc R U . . .
C39 C 1.1744(3) 0.22722(16) 1.7894(3) 0.0335(8) Uani 1 1 d . . . . .
H39A H 1.1455 0.2176 1.8588 0.040 Uiso 1 1 calc R U . . .
C37 C 1.1165(3) 0.22778(17) 1.6930(4) 0.0396(10) Uani 1 1 d . . . . .
H37A H 1.0511 0.2168 1.6972 0.048 Uiso 1 1 calc R U . . .
C40 C 1.3073(3) 0.25621(16) 1.6894(3) 0.0326(8) Uani 1 1 d . . . . .
H40A H 1.3734 0.2658 1.6873 0.039 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
Ni2 O6 2.045(2) . ?
Ni2 O13 2.045(3) . ?
Ni2 N4 2.081(3) 3_454 ?
Ni2 N3 2.099(3) . ?
Ni2 O12 2.105(3) . ?
Ni2 O14 2.105(3) . ?
Ni1 O1 2.057(2) . ?
Ni1 O3 2.068(3) . ?
Ni1 O10 2.078(2) . ?
Ni1 O11 2.102(3) . ?
Ni1 N1 2.105(2) . ?
Ni1 N2 2.112(3) 1_455 ?
O1 C1 1.263(4) . ?
O2 C1 1.251(4) . ?
O3 C4 1.266(4) . ?
O4 C4 1.241(4) . ?
O5 C6 1.383(4) . ?
O5 C9 1.392(4) . ?
O6 C11 1.262(4) . ?
O7 C11 1.258(4) . ?
O8 C13 1.244(4) . ?
O9 C13 1.265(4) . ?
O10 H10A 0.80(2) . ?
O10 H10B 0.77(2) . ?
O11 H11A 0.86(3) . ?
O11 H11B 0.90(3) . ?
O12 H12A 0.85(2) . ?
O12 H12B 0.84(3) . ?
O13 H13A 0.83(2) . ?
O13 H13B 0.84(2) . ?
O14 H14B 0.82(2) . ?
O14 H14C 0.80(2) . ?
N1 C18 1.338(5) . ?
N1 C17 1.341(5) . ?
N2 C27 1.339(4) . ?
N2 C28 1.345(4) . ?
N2 Ni1 2.112(3) 1_655 ?
N3 C30 1.328(4) . ?
N3 C29 1.340(5) . ?
N4 C39 1.330(4) . ?
N4 C40 1.331(5) . ?
N4 Ni2 2.081(3) 3_556 ?
C1 C2 1.505(5) . ?
C2 C8 1.393(4) . ?
C2 C3 1.400(5) . ?
C3 C5 1.397(5) . ?
C3 C4 1.523(4) . ?
C5 C6 1.364(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.394(5) . ?
C7 C8 1.379(5) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C16 1.382(5) . ?
C9 C10 1.386(5) . ?
C10 C12 1.401(4) . ?
C10 C11 1.518(5) . ?
C12 C14 1.393(5) . ?
C12 C13 1.506(5) . ?
C14 C15 1.375(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.371(5) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C19 1.381(4) . ?
C17 H17A 0.9300 . ?
C18 C20 1.373(4) . ?
C18 H18A 0.9300 . ?
C19 C21 1.397(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.393(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.468(4) . ?
C22 C23 1.325(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.473(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.380(5) . ?
C24 C26 1.399(5) . ?
C25 C27 1.381(5) . ?
C25 H25A 0.9300 . ?
C26 C28 1.373(5) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C31 1.377(5) . ?
C29 H29A 0.9300 . ?
C30 C32 1.381(5) . ?
C30 H30A 0.9300 . ?
C31 C33 1.385(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.376(5) . ?
C32 H32A 0.9300 . ?
C33 C34 1.477(5) . ?
C34 C35 1.329(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.470(5) . ?
C35 H35A 0.9300 . ?
C36 C37 1.374(6) . ?
C36 C38 1.387(5) . ?
C38 C40 1.381(5) . ?
C38 H38A 0.9300 . ?
C39 C37 1.373(5) . ?
C39 H39A 0.9300 . ?
C37 H37A 0.9300 . ?
C40 H40A 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
O6 Ni2 O13 91.57(11) . . ?
O6 Ni2 N4 88.27(10) . 3_454 ?
O13 Ni2 N4 88.08(11) . 3_454 ?
O6 Ni2 N3 94.60(10) . . ?
O13 Ni2 N3 90.74(12) . . ?
N4 Ni2 N3 176.93(12) 3_454 . ?
O6 Ni2 O12 89.98(10) . . ?
O13 Ni2 O12 177.39(10) . . ?
N4 Ni2 O12 89.87(11) 3_454 . ?
N3 Ni2 O12 91.22(11) . . ?
O6 Ni2 O14 177.01(10) . . ?
O13 Ni2 O14 90.42(12) . . ?
N4 Ni2 O14 89.57(11) 3_454 . ?
N3 Ni2 O14 87.60(11) . . ?
O12 Ni2 O14 87.94(11) . . ?
O1 Ni1 O3 87.62(10) . . ?
O1 Ni1 O10 177.69(9) . . ?
O3 Ni1 O10 92.31(12) . . ?
O1 Ni1 O11 89.39(11) . . ?
O3 Ni1 O11 175.80(11) . . ?
O10 Ni1 O11 90.57(12) . . ?
O1 Ni1 N1 91.70(9) . . ?
O3 Ni1 N1 94.13(12) . . ?
O10 Ni1 N1 90.61(9) . . ?
O11 Ni1 N1 88.91(12) . . ?
O1 Ni1 N2 88.81(9) . 1_455 ?
O3 Ni1 N2 89.79(11) . 1_455 ?
O10 Ni1 N2 88.88(10) . 1_455 ?
O11 Ni1 N2 87.20(11) . 1_455 ?
N1 Ni1 N2 176.07(13) . 1_455 ?
C1 O1 Ni1 126.77(19) . . ?
C4 O3 Ni1 122.9(2) . . ?
C6 O5 C9 120.6(3) . . ?
C11 O6 Ni2 129.1(2) . . ?
Ni1 O10 H10A 106(3) . . ?
Ni1 O10 H10B 115(3) . . ?
H10A O10 H10B 109(4) . . ?
Ni1 O11 H11A 109(4) . . ?
Ni1 O11 H11B 106(4) . . ?
H11A O11 H11B 109(5) . . ?
Ni2 O12 H12A 104(3) . . ?
Ni2 O12 H12B 98(3) . . ?
H12A O12 H12B 122(5) . . ?
Ni2 O13 H13A 116(3) . . ?
Ni2 O13 H13B 123(3) . . ?
H13A O13 H13B 111(4) . . ?
Ni2 O14 H14B 121(3) . . ?
Ni2 O14 H14C 117(3) . . ?
H14B O14 H14C 115(4) . . ?
C18 N1 C17 116.7(3) . . ?
C18 N1 Ni1 121.2(2) . . ?
C17 N1 Ni1 122.1(2) . . ?
C27 N2 C28 116.5(3) . . ?
C27 N2 Ni1 121.9(2) . 1_655 ?
C28 N2 Ni1 121.6(2) . 1_655 ?
C30 N3 C29 117.1(3) . . ?
C30 N3 Ni2 122.8(2) . . ?
C29 N3 Ni2 120.1(2) . . ?
C39 N4 C40 116.6(3) . . ?
C39 N4 Ni2 121.4(3) . 3_556 ?
C40 N4 Ni2 122.0(2) . 3_556 ?
O2 C1 O1 122.5(3) . . ?
O2 C1 C2 118.2(3) . . ?
O1 C1 C2 119.3(3) . . ?
C8 C2 C3 118.4(3) . . ?
C8 C2 C1 117.2(3) . . ?
C3 C2 C1 124.4(3) . . ?
C5 C3 C2 119.2(3) . . ?
C5 C3 C4 114.4(3) . . ?
C2 C3 C4 126.4(3) . . ?
O4 C4 O3 124.1(3) . . ?
O4 C4 C3 116.3(3) . . ?
O3 C4 C3 119.2(3) . . ?
C6 C5 C3 121.0(3) . . ?
C6 C5 H5A 119.5 . . ?
C3 C5 H5A 119.5 . . ?
C5 C6 O5 116.8(3) . . ?
C5 C6 C7 120.5(3) . . ?
O5 C6 C7 122.6(3) . . ?
C8 C7 C6 118.4(3) . . ?
C8 C7 H7A 120.8 . . ?
C6 C7 H7A 120.8 . . ?
C7 C8 C2 122.2(3) . . ?
C7 C8 H8A 118.9 . . ?
C2 C8 H8A 118.9 . . ?
C16 C9 C10 121.5(3) . . ?
C16 C9 O5 122.9(3) . . ?
C10 C9 O5 115.4(3) . . ?
C9 C10 C12 118.8(3) . . ?
C9 C10 C11 116.7(3) . . ?
C12 C10 C11 124.5(3) . . ?
O7 C11 O6 125.6(3) . . ?
O7 C11 C10 117.6(3) . . ?
O6 C11 C10 116.7(3) . . ?
C14 C12 C10 119.2(3) . . ?
C14 C12 C13 119.1(3) . . ?
C10 C12 C13 121.7(3) . . ?
O8 C13 O9 124.2(3) . . ?
O8 C13 C12 118.8(3) . . ?
O9 C13 C12 117.0(3) . . ?
C15 C14 C12 120.7(3) . . ?
C15 C14 H14A 119.7 . . ?
C12 C14 H14A 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C9 119.3(3) . . ?
C15 C16 H16A 120.4 . . ?
C9 C16 H16A 120.4 . . ?
N1 C17 C19 124.0(3) . . ?
N1 C17 H17A 118.0 . . ?
C19 C17 H17A 118.0 . . ?
N1 C18 C20 123.4(3) . . ?
N1 C18 H18A 118.3 . . ?
C20 C18 H18A 118.3 . . ?
C17 C19 C21 118.9(3) . . ?
C17 C19 H19A 120.5 . . ?
C21 C19 H19A 120.5 . . ?
C18 C20 C21 120.0(3) . . ?
C18 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C20 C21 C19 117.0(3) . . ?
C20 C21 C22 119.6(3) . . ?
C19 C21 C22 123.4(3) . . ?
C23 C22 C21 126.3(3) . . ?
C23 C22 H22A 116.9 . . ?
C21 C22 H22A 116.9 . . ?
C22 C23 C24 124.8(3) . . ?
C22 C23 H23A 117.6 . . ?
C24 C23 H23A 117.6 . . ?
C25 C24 C26 116.9(3) . . ?
C25 C24 C23 120.3(3) . . ?
C26 C24 C23 122.8(3) . . ?
C24 C25 C27 120.1(3) . . ?
C24 C25 H25A 120.0 . . ?
C27 C25 H25A 120.0 . . ?
C28 C26 C24 119.4(3) . . ?
C28 C26 H26A 120.3 . . ?
C24 C26 H26A 120.3 . . ?
N2 C27 C25 123.3(3) . . ?
N2 C27 H27A 118.3 . . ?
C25 C27 H27A 118.3 . . ?
N2 C28 C26 123.8(3) . . ?
N2 C28 H28A 118.1 . . ?
C26 C28 H28A 118.1 . . ?
N3 C29 C31 122.9(3) . . ?
N3 C29 H29A 118.6 . . ?
C31 C29 H29A 118.6 . . ?
N3 C30 C32 123.3(3) . . ?
N3 C30 H30A 118.4 . . ?
C32 C30 H30A 118.4 . . ?
C29 C31 C33 119.8(4) . . ?
C29 C31 H31A 120.1 . . ?
C33 C31 H31A 120.1 . . ?
C33 C32 C30 119.7(3) . . ?
C33 C32 H32A 120.1 . . ?
C30 C32 H32A 120.1 . . ?
C32 C33 C31 117.2(3) . . ?
C32 C33 C34 119.7(3) . . ?
C31 C33 C34 123.1(4) . . ?
C35 C34 C33 124.1(4) . . ?
C35 C34 H34A 118.0 . . ?
C33 C34 H34A 118.0 . . ?
C34 C35 C36 125.2(4) . . ?
C34 C35 H35A 117.4 . . ?
C36 C35 H35A 117.4 . . ?
C37 C36 C38 117.5(3) . . ?
C37 C36 C35 119.3(3) . . ?
C38 C36 C35 123.2(4) . . ?
C40 C38 C36 118.9(4) . . ?
C40 C38 H38A 120.6 . . ?
C36 C38 H38A 120.6 . . ?
N4 C39 C37 123.6(4) . . ?
N4 C39 H39A 118.2 . . ?
C37 C39 H39A 118.2 . . ?
C36 C37 C39 119.7(4) . . ?
C36 C37 H37A 120.2 . . ?
C39 C37 H37A 120.2 . . ?
N4 C40 C38 123.6(3) . . ?
N4 C40 H40A 118.2 . . ?
C38 C40 H40A 118.2 . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.055

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1940880'
loop_
_audit_author_name
_audit_author_address
'Qi Yue'
;East China Normal University
China
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H36 N4 Ni2 O12'
_chemical_formula_weight         882.15

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3220(6)
_cell_length_b                   11.3221(6)
_cell_length_c                   19.1686(10)
_cell_angle_alpha                100.686(2)
_cell_angle_beta                 100.863(2)
_cell_angle_gamma                102.414(2)
_cell_volume                     2088.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5770
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      25.93

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.967
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26368
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.959
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8082
_reflns_number_gt                6205
_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 (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)+(0.0480P)²] 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         8082
_refine_ls_number_parameters     547
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.24824(3) -0.39779(3) 0.17318(2) 0.02516(10) Uani 1 1 d . . . . .
Ni2 Ni 0.91031(3) 0.90266(3) 0.28256(2) 0.02894(10) Uani 1 1 d . . . . .
O1 O 0.31636(17) -0.20817(14) 0.21204(9) 0.0298(4) Uani 1 1 d . . . . .
O2 O 0.2579(2) -0.14300(17) 0.11028(10) 0.0463(5) Uani 1 1 d . . . . .
O3 O 0.07828(17) -0.11148(15) 0.23410(10) 0.0336(4) Uani 1 1 d . . . . .
O4 O 0.07540(18) 0.05542(16) 0.31175(11) 0.0414(5) Uani 1 1 d . . . . .
O5 O 0.65262(19) 0.25575(16) 0.24682(11) 0.0430(5) Uani 1 1 d . . . . .
O6 O 0.8089(2) 0.4806(2) 0.16413(11) 0.0516(5) Uani 1 1 d . . . . .
O7 O 0.59489(19) 0.45998(19) 0.17442(11) 0.0496(5) Uani 1 1 d . . . . .
O8 O 0.80399(18) 0.72030(16) 0.26107(10) 0.0368(4) Uani 1 1 d . . . . .
O9 O 0.97229(18) 0.78981(16) 0.35849(10) 0.0391(4) Uani 1 1 d . . . . .
O10 O 0.1605(2) -0.38037(19) 0.06993(11) 0.0427(5) Uani 1 1 d D . . . .
H10B H 0.195(4) -0.420(3) 0.0397(19) 0.109(17) Uiso 1 1 d D . . . .
O11 O 0.0719(2) -0.37320(19) 0.20614(12) 0.0413(5) Uani 1 1 d D . . . .
H11A H -0.008(2) -0.416(2) 0.1996(18) 0.065(11) Uiso 1 1 d D . . . .
H11B H 0.072(3) -0.2989(15) 0.2157(16) 0.046(9) Uiso 1 1 d D . . . .
O12 O 0.4316(2) -0.3942(2) 0.13964(13) 0.0469(5) Uani 1 1 d D . . . .
H12A H 0.411(5) -0.403(4) 0.0951(11) 0.14(2) Uiso 1 1 d D . . . .
H12B H 0.487(3) -0.435(3) 0.1497(17) 0.063(11) Uiso 1 1 d D . . . .
N1 N 0.1754(2) -0.58868(18) 0.13432(11) 0.0307(5) Uani 1 1 d . . . . .
N2 N 0.3324(2) -0.41710(19) 0.27709(11) 0.0329(5) Uani 1 1 d . . . . .
N3 N 0.8083(2) 0.9394(2) 0.18989(13) 0.0418(6) Uani 1 1 d . . . . .
N4 N 0.7929(2) 0.9646(2) 0.34801(13) 0.0383(5) Uani 1 1 d . . . . .
C1 C 0.3011(2) -0.1257(2) 0.17717(14) 0.0269(5) Uani 1 1 d . . . . .
C2 C 0.3481(2) 0.0071(2) 0.22094(13) 0.0262(5) Uani 1 1 d . . . . .
C3 C 0.2740(2) 0.0644(2) 0.26467(14) 0.0283(5) Uani 1 1 d . . . . .
C4 C 0.1366(3) -0.0014(2) 0.27078(14) 0.0316(6) Uani 1 1 d . . . . .
C5 C 0.3281(3) 0.1886(2) 0.30153(15) 0.0368(6) Uani 1 1 d . . . . .
H5A H 0.2783 0.2275 0.3298 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4540(3) 0.2559(2) 0.29725(16) 0.0373(6) Uani 1 1 d . . . . .
H6A H 0.4890 0.3388 0.3223 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5265(2) 0.1973(2) 0.25506(14) 0.0312(6) Uani 1 1 d . . . . .
C8 C 0.4733(3) 0.0751(2) 0.21637(14) 0.0311(6) Uani 1 1 d . . . . .
H8A H 0.5224 0.0380 0.1868 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7294(3) 0.3617(2) 0.30084(16) 0.0376(6) Uani 1 1 d . . . . .
C10 C 0.7640(2) 0.4730(2) 0.27939(14) 0.0289(6) Uani 1 1 d . . . . .
C11 C 0.7183(3) 0.4734(2) 0.19933(15) 0.0344(6) Uani 1 1 d . . . . .
C12 C 0.8450(2) 0.5773(2) 0.33346(14) 0.0314(6) Uani 1 1 d . . . . .
C13 C 0.8772(3) 0.7025(2) 0.31676(14) 0.0300(6) Uani 1 1 d . . . . .
C14 C 0.8890(3) 0.5679(3) 0.40459(16) 0.0476(8) Uani 1 1 d . . . . .
H14A H 0.9435 0.6377 0.4398 0.057 Uiso 1 1 calc R U . . .
C15 C 0.8527(3) 0.4557(3) 0.42382(19) 0.0622(10) Uani 1 1 d . . . . .
H15A H 0.8818 0.4501 0.4718 0.075 Uiso 1 1 calc R U . . .
C16 C 0.7727(3) 0.3518(3) 0.37104(19) 0.0560(9) Uani 1 1 d . . . . .
H16A H 0.7484 0.2756 0.3832 0.067 Uiso 1 1 calc R U . . .
C17 C 0.2552(3) -0.6655(2) 0.14403(15) 0.0396(7) Uani 1 1 d . . . . .
H17A H 0.3440 -0.6323 0.1725 0.047 Uiso 1 1 calc R U . . .
C18 C 0.0487(3) -0.6396(2) 0.09270(15) 0.0398(7) Uani 1 1 d . . . . .
H18A H -0.0090 -0.5881 0.0852 0.048 Uiso 1 1 calc R U . . .
C19 C 0.2125(3) -0.7914(2) 0.11402(15) 0.0410(7) Uani 1 1 d . . . . .
H19A H 0.2723 -0.8409 0.1224 0.049 Uiso 1 1 calc R U . . .
C20 C 0.0001(3) -0.7646(2) 0.06057(16) 0.0454(7) Uani 1 1 d . . . . .
H20A H -0.0880 -0.7956 0.0312 0.055 Uiso 1 1 calc R U . . .
C21 C 0.0827(3) -0.8446(2) 0.07195(15) 0.0368(6) Uani 1 1 d . . . . .
C22 C 0.0316(3) -0.9825(2) 0.03964(15) 0.0486(8) Uani 1 1 d . . . . .
H22A H 0.1076 -1.0199 0.0485 0.058 Uiso 1 1 calc R U . . .
H22B H -0.0349 -1.0174 0.0649 0.058 Uiso 1 1 calc R U . . .
C23 C 0.4644(3) -0.3743(3) 0.30957(15) 0.0420(7) Uani 1 1 d . . . . .
H23A H 0.5235 -0.3397 0.2833 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2516(3) -0.4695(3) 0.31565(17) 0.0533(8) Uani 1 1 d . . . . .
H24A H 0.1591 -0.5024 0.2938 0.064 Uiso 1 1 calc R U . . .
C25 C 0.5179(3) -0.3786(3) 0.38001(16) 0.0545(9) Uani 1 1 d . . . . .
H25A H 0.6112 -0.3471 0.4000 0.065 Uiso 1 1 calc R U . . .
C26 C 0.2991(4) -0.4772(3) 0.38638(17) 0.0615(9) Uani 1 1 d . . . . .
H26A H 0.2390 -0.5154 0.4110 0.074 Uiso 1 1 calc R U . . .
C27 C 0.4361(4) -0.4283(3) 0.42097(15) 0.0493(8) Uani 1 1 d . . . . .
C28 C 0.4906(4) -0.4367(3) 0.49802(16) 0.0658(10) Uani 1 1 d . . . . .
H28A H 0.5776 -0.3754 0.5185 0.079 Uiso 1 1 calc R U . . .
H28B H 0.4279 -0.4170 0.5275 0.079 Uiso 1 1 calc R U . . .
C29 C 0.7315(4) 0.8457(4) 0.1357(2) 0.0694(10) Uani 1 1 d . . . . .
H29A H 0.7291 0.7650 0.1404 0.083 Uiso 1 1 calc R U . . .
C30 C 0.8114(4) 1.0546(3) 0.18150(19) 0.0576(9) Uani 1 1 d . . . . .
H30A H 0.8657 1.1221 0.2185 0.069 Uiso 1 1 calc R U . . .
C31 C 0.6550(4) 0.8615(5) 0.0727(2) 0.0927(15) Uani 1 1 d . . . . .
H31A H 0.6025 0.7924 0.0363 0.111 Uiso 1 1 calc R U . . .
C32 C 0.7366(4) 1.0767(5) 0.1198(3) 0.0801(14) Uani 1 1 d . . . . .
H32A H 0.7404 1.1580 0.1161 0.096 Uiso 1 1 calc R U . . .
C33 C 0.6561(4) 0.9785(6) 0.0635(3) 0.0860(16) Uani 1 1 d . . . . .
C34 C 0.5695(4) 0.9993(6) -0.0035(3) 0.127(2) Uani 1 1 d . . . . .
H34A H 0.6132 1.0780 -0.0125 0.152 Uiso 1 1 calc R U . . .
H34B H 0.5642 0.9339 -0.0453 0.152 Uiso 1 1 calc R U . . .
C35 C 0.6582(3) 0.9346(3) 0.32530(18) 0.0497(8) Uani 1 1 d . . . . .
H35A H 0.6189 0.8916 0.2770 0.060 Uiso 1 1 calc R U . . .
C36 C 0.8458(4) 1.0285(3) 0.41695(19) 0.0607(9) Uani 1 1 d . . . . .
H36A H 0.9403 1.0522 0.4341 0.073 Uiso 1 1 calc R U . . .
C37 C 0.5740(4) 0.9637(4) 0.3692(2) 0.0681(11) Uani 1 1 d . . . . .
H37A H 0.4799 0.9391 0.3503 0.082 Uiso 1 1 calc R U . . .
C38 C 0.7668(5) 1.0612(4) 0.4641(2) 0.0774(12) Uani 1 1 d . . . . .
H38A H 0.8077 1.1053 0.5121 0.093 Uiso 1 1 calc R U . . .
C39 C 0.6251(4) 1.0276(4) 0.4393(2) 0.0693(12) Uani 1 1 d . . . . .
C40 C 0.5330(5) 1.0582(4) 0.4890(3) 0.0955(16) Uani 1 1 d . . . . .
H40A H 0.4629 1.0907 0.4639 0.115 Uiso 1 1 calc R U . . .
H40B H 0.5860 1.1214 0.5324 0.115 Uiso 1 1 calc R U . . .
H10A H 0.190(4) -0.3042(18) 0.071(2) 0.125(19) 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.
;

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 2.0540(16) . ?
Ni1 N1 2.070(2) . ?
Ni1 O10 2.0789(19) . ?
Ni1 N2 2.088(2) . ?
Ni1 O11 2.0921(19) . ?
Ni1 O12 2.105(2) . ?
Ni2 N4 2.036(2) . ?
Ni2 O8 2.0438(17) . ?
Ni2 N3 2.048(2) . ?
Ni2 O4 2.0550(18) 1_665 ?
Ni2 O3 2.1368(16) 1_665 ?
Ni2 O9 2.2023(18) . ?
Ni2 C4 2.426(3) 1_665 ?
Ni2 C13 2.447(3) . ?
O1 C1 1.265(3) . ?
O2 C1 1.239(3) . ?
O3 C4 1.266(3) . ?
O3 Ni2 2.1368(16) 1_445 ?
O4 C4 1.266(3) . ?
O4 Ni2 2.0550(18) 1_445 ?
O5 C7 1.380(3) . ?
O5 C9 1.400(3) . ?
O6 C11 1.250(3) . ?
O7 C11 1.239(3) . ?
O8 C13 1.262(3) . ?
O9 C13 1.255(3) . ?
O10 H10B 0.843(18) . ?
O10 H10A 0.845(18) . ?
O11 H11A 0.839(17) . ?
O11 H11B 0.826(16) . ?
O12 H12A 0.823(18) . ?
O12 H12B 0.830(17) . ?
N1 C17 1.335(3) . ?
N1 C18 1.338(3) . ?
N2 C23 1.328(3) . ?
N2 C24 1.332(4) . ?
N3 C29 1.324(4) . ?
N3 C30 1.338(4) . ?
N4 C35 1.323(4) . ?
N4 C36 1.331(4) . ?
C1 C2 1.505(3) . ?
C2 C8 1.382(3) . ?
C2 C3 1.401(3) . ?
C3 C5 1.390(3) . ?
C3 C4 1.491(3) . ?
C4 Ni2 2.426(3) 1_445 ?
C5 C6 1.383(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.377(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.380(3) . ?
C8 H8A 0.9300 . ?
C9 C16 1.369(4) . ?
C9 C10 1.392(3) . ?
C10 C12 1.401(3) . ?
C10 C11 1.519(4) . ?
C12 C14 1.385(4) . ?
C12 C13 1.492(3) . ?
C14 C15 1.382(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.384(4) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C19 1.373(4) . ?
C17 H17A 0.9300 . ?
C18 C20 1.374(4) . ?
C18 H18A 0.9300 . ?
C19 C21 1.369(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.389(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.505(4) . ?
C22 C22 1.478(5) 2_535 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C25 1.373(4) . ?
C23 H23A 0.9300 . ?
C24 C26 1.378(4) . ?
C24 H24A 0.9300 . ?
C25 C27 1.362(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.386(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.506(4) . ?
C28 C28 1.500(6) 2_646 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C31 1.378(5) . ?
C29 H29A 0.9300 . ?
C30 C32 1.380(5) . ?
C30 H30A 0.9300 . ?
C31 C33 1.366(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.382(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.508(5) . ?
C34 C34 1.468(7) 2_675 ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C37 1.367(4) . ?
C35 H35A 0.9300 . ?
C36 C38 1.380(5) . ?
C36 H36A 0.9300 . ?
C37 C39 1.348(5) . ?
C37 H37A 0.9300 . ?
C38 C39 1.393(6) . ?
C38 H38A 0.9300 . ?
C39 C40 1.514(4) . ?
C40 C40 1.518(7) 2_676 ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?

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 N1 178.75(8) . . ?
O1 Ni1 O10 92.00(7) . . ?
N1 Ni1 O10 87.79(8) . . ?
O1 Ni1 N2 88.55(7) . . ?
N1 Ni1 N2 91.64(8) . . ?
O10 Ni1 N2 178.82(9) . . ?
O1 Ni1 O11 83.74(8) . . ?
N1 Ni1 O11 95.02(8) . . ?
O10 Ni1 O11 88.79(9) . . ?
N2 Ni1 O11 90.24(9) . . ?
O1 Ni1 O12 88.29(8) . . ?
N1 Ni1 O12 92.93(9) . . ?
O10 Ni1 O12 88.32(9) . . ?
N2 Ni1 O12 92.75(9) . . ?
O11 Ni1 O12 171.43(8) . . ?
N4 Ni2 O8 94.23(8) . . ?
N4 Ni2 N3 95.74(9) . . ?
O8 Ni2 N3 96.00(9) . . ?
N4 Ni2 O4 99.74(8) . 1_665 ?
O8 Ni2 O4 158.70(7) . 1_665 ?
N3 Ni2 O4 98.49(9) . 1_665 ?
N4 Ni2 O3 162.34(9) . 1_665 ?
O8 Ni2 O3 101.67(7) . 1_665 ?
N3 Ni2 O3 90.23(8) . 1_665 ?
O4 Ni2 O3 62.88(7) 1_665 1_665 ?
N4 Ni2 O9 89.81(8) . . ?
O8 Ni2 O9 61.77(7) . . ?
N3 Ni2 O9 157.49(9) . . ?
O4 Ni2 O9 102.04(7) 1_665 . ?
O3 Ni2 O9 90.98(7) 1_665 . ?
N4 Ni2 C4 131.11(9) . 1_665 ?
O8 Ni2 C4 131.57(8) . 1_665 ?
N3 Ni2 C4 95.27(9) . 1_665 ?
O4 Ni2 C4 31.45(7) 1_665 1_665 ?
O3 Ni2 C4 31.42(7) 1_665 1_665 ?
O9 Ni2 C4 97.43(8) . 1_665 ?
N4 Ni2 C13 92.52(8) . . ?
O8 Ni2 C13 31.02(7) . . ?
N3 Ni2 C13 126.93(10) . . ?
O4 Ni2 C13 131.45(8) 1_665 . ?
O3 Ni2 C13 97.15(7) 1_665 . ?
O9 Ni2 C13 30.75(7) . . ?
C4 Ni2 C13 117.29(8) 1_665 . ?
C1 O1 Ni1 127.35(16) . . ?
C4 O3 Ni2 86.98(14) . 1_445 ?
C4 O4 Ni2 90.65(15) . 1_445 ?
C7 O5 C9 117.5(2) . . ?
C13 O8 Ni2 92.40(15) . . ?
C13 O9 Ni2 85.44(15) . . ?
Ni1 O10 H10B 107(3) . . ?
Ni1 O10 H10A 104(3) . . ?
H10B O10 H10A 107(3) . . ?
Ni1 O11 H11A 136(2) . . ?
Ni1 O11 H11B 111.3(19) . . ?
H11A O11 H11B 109(2) . . ?
Ni1 O12 H12A 106(3) . . ?
Ni1 O12 H12B 128(2) . . ?
H12A O12 H12B 109(3) . . ?
C17 N1 C18 116.8(2) . . ?
C17 N1 Ni1 121.93(17) . . ?
C18 N1 Ni1 121.00(16) . . ?
C23 N2 C24 116.6(2) . . ?
C23 N2 Ni1 123.32(19) . . ?
C24 N2 Ni1 120.00(19) . . ?
C29 N3 C30 117.2(3) . . ?
C29 N3 Ni2 119.3(2) . . ?
C30 N3 Ni2 123.4(2) . . ?
C35 N4 C36 116.7(3) . . ?
C35 N4 Ni2 121.0(2) . . ?
C36 N4 Ni2 122.1(2) . . ?
O2 C1 O1 126.4(2) . . ?
O2 C1 C2 117.0(2) . . ?
O1 C1 C2 116.4(2) . . ?
C8 C2 C3 119.1(2) . . ?
C8 C2 C1 116.3(2) . . ?
C3 C2 C1 124.6(2) . . ?
C5 C3 C2 118.9(2) . . ?
C5 C3 C4 118.7(2) . . ?
C2 C3 C4 122.4(2) . . ?
O4 C4 O3 119.5(2) . . ?
O4 C4 C3 119.3(2) . . ?
O3 C4 C3 121.2(2) . . ?
O4 C4 Ni2 57.89(13) . 1_445 ?
O3 C4 Ni2 61.59(13) . 1_445 ?
C3 C4 Ni2 176.84(18) . 1_445 ?
C6 C5 C3 121.7(2) . . ?
C6 C5 H5A 119.2 . . ?
C3 C5 H5A 119.2 . . ?
C7 C6 C5 118.6(2) . . ?
C7 C6 H6A 120.7 . . ?
C5 C6 H6A 120.7 . . ?
C6 C7 O5 123.3(2) . . ?
C6 C7 C8 120.8(2) . . ?
O5 C7 C8 115.9(2) . . ?
C7 C8 C2 120.9(2) . . ?
C7 C8 H8A 119.6 . . ?
C2 C8 H8A 119.6 . . ?
C16 C9 C10 122.6(3) . . ?
C16 C9 O5 119.7(2) . . ?
C10 C9 O5 117.6(2) . . ?
C9 C10 C12 117.0(2) . . ?
C9 C10 C11 118.9(2) . . ?
C12 C10 C11 124.0(2) . . ?
O7 C11 O6 126.4(3) . . ?
O7 C11 C10 117.3(2) . . ?
O6 C11 C10 116.1(2) . . ?
C14 C12 C10 120.6(2) . . ?
C14 C12 C13 118.6(2) . . ?
C10 C12 C13 120.6(2) . . ?
O9 C13 O8 120.4(2) . . ?
O9 C13 C12 120.8(2) . . ?
O8 C13 C12 118.8(2) . . ?
O9 C13 Ni2 63.81(13) . . ?
O8 C13 Ni2 56.58(12) . . ?
C12 C13 Ni2 175.10(19) . . ?
C15 C14 C12 120.7(3) . . ?
C15 C14 H14A 119.7 . . ?
C12 C14 H14A 119.7 . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C9 C16 C15 119.7(3) . . ?
C9 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
N1 C17 C19 123.1(2) . . ?
N1 C17 H17A 118.5 . . ?
C19 C17 H17A 118.5 . . ?
N1 C18 C20 123.0(2) . . ?
N1 C18 H18A 118.5 . . ?
C20 C18 H18A 118.5 . . ?
C21 C19 C17 120.5(2) . . ?
C21 C19 H19A 119.7 . . ?
C17 C19 H19A 119.7 . . ?
C18 C20 C21 120.0(3) . . ?
C18 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C19 C21 C20 116.6(2) . . ?
C19 C21 C22 121.9(2) . . ?
C20 C21 C22 121.5(2) . . ?
C22 C22 C21 114.6(3) 2_535 . ?
C22 C22 H22A 108.6 2_535 . ?
C21 C22 H22A 108.6 . . ?
C22 C22 H22B 108.6 2_535 . ?
C21 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
N2 C23 C25 123.2(3) . . ?
N2 C23 H23A 118.4 . . ?
C25 C23 H23A 118.4 . . ?
N2 C24 C26 122.9(3) . . ?
N2 C24 H24A 118.5 . . ?
C26 C24 H24A 118.5 . . ?
C27 C25 C23 120.9(3) . . ?
C27 C25 H25A 119.5 . . ?
C23 C25 H25A 119.5 . . ?
C24 C26 C27 120.2(3) . . ?
C24 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C25 C27 C26 116.0(3) . . ?
C25 C27 C28 122.7(3) . . ?
C26 C27 C28 121.2(3) . . ?
C28 C28 C27 112.6(3) 2_646 . ?
C28 C28 H28A 109.1 2_646 . ?
C27 C28 H28A 109.1 . . ?
C28 C28 H28B 109.1 2_646 . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
N3 C29 C31 123.4(4) . . ?
N3 C29 H29A 118.3 . . ?
C31 C29 H29A 118.3 . . ?
N3 C30 C32 122.2(4) . . ?
N3 C30 H30A 118.9 . . ?
C32 C30 H30A 118.9 . . ?
C33 C31 C29 120.1(4) . . ?
C33 C31 H31A 119.9 . . ?
C29 C31 H31A 119.9 . . ?
C30 C32 C33 120.4(4) . . ?
C30 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C31 C33 C32 116.7(4) . . ?
C31 C33 C34 121.5(5) . . ?
C32 C33 C34 121.7(5) . . ?
C34 C34 C33 113.0(4) 2_675 . ?
C34 C34 H34A 109.0 2_675 . ?
C33 C34 H34A 109.0 . . ?
C34 C34 H34B 109.0 2_675 . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
N4 C35 C37 123.4(3) . . ?
N4 C35 H35A 118.3 . . ?
C37 C35 H35A 118.3 . . ?
N4 C36 C38 122.9(3) . . ?
N4 C36 H36A 118.5 . . ?
C38 C36 H36A 118.5 . . ?
C39 C37 C35 121.0(4) . . ?
C39 C37 H37A 119.5 . . ?
C35 C37 H37A 119.5 . . ?
C36 C38 C39 119.4(4) . . ?
C36 C38 H38A 120.3 . . ?
C39 C38 H38A 120.3 . . ?
C37 C39 C38 116.6(3) . . ?
C37 C39 C40 121.6(4) . . ?
C38 C39 C40 121.8(4) . . ?
C39 C40 C40 109.8(4) . 2_676 ?
C39 C40 H40A 109.7 . . ?
C40 C40 H40A 109.7 2_676 . ?
C39 C40 H40B 109.7 . . ?
C40 C40 H40B 109.7 2_676 . ?
H40A C40 H40B 108.2 . . ?

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
Ni1 O1 C1 O2 -10.3(4) . . . . ?
Ni1 O1 C1 C2 173.66(15) . . . . ?
O2 C1 C2 C8 -75.5(3) . . . . ?
O1 C1 C2 C8 100.9(3) . . . . ?
O2 C1 C2 C3 104.2(3) . . . . ?
O1 C1 C2 C3 -79.4(3) . . . . ?
C8 C2 C3 C5 0.7(4) . . . . ?
C1 C2 C3 C5 -179.0(2) . . . . ?
C8 C2 C3 C4 178.2(2) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
Ni2 O4 C4 O3 0.6(2) 1_445 . . . ?
Ni2 O4 C4 C3 178.4(2) 1_445 . . . ?
Ni2 O3 C4 O4 -0.5(2) 1_445 . . . ?
Ni2 O3 C4 C3 -178.4(2) 1_445 . . . ?
C5 C3 C4 O4 -3.1(4) . . . . ?
C2 C3 C4 O4 179.4(2) . . . . ?
C5 C3 C4 O3 174.7(2) . . . . ?
C2 C3 C4 O3 -2.8(4) . . . . ?
C2 C3 C5 C6 -1.3(4) . . . . ?
C4 C3 C5 C6 -178.9(2) . . . . ?
C3 C5 C6 C7 0.2(4) . . . . ?
C5 C6 C7 O5 179.8(2) . . . . ?
C5 C6 C7 C8 1.6(4) . . . . ?
C9 O5 C7 C6 22.0(4) . . . . ?
C9 O5 C7 C8 -159.8(2) . . . . ?
C6 C7 C8 C2 -2.2(4) . . . . ?
O5 C7 C8 C2 179.5(2) . . . . ?
C3 C2 C8 C7 1.0(4) . . . . ?
C1 C2 C8 C7 -179.3(2) . . . . ?
C7 O5 C9 C16 63.3(3) . . . . ?
C7 O5 C9 C10 -119.7(3) . . . . ?
C16 C9 C10 C12 -0.8(4) . . . . ?
O5 C9 C10 C12 -177.7(2) . . . . ?
C16 C9 C10 C11 176.4(3) . . . . ?
O5 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 O7 70.7(3) . . . . ?
C12 C10 C11 O7 -112.3(3) . . . . ?
C9 C10 C11 O6 -105.5(3) . . . . ?
C12 C10 C11 O6 71.5(3) . . . . ?
C9 C10 C12 C14 0.7(4) . . . . ?
C11 C10 C12 C14 -176.3(2) . . . . ?
C9 C10 C12 C13 -174.9(2) . . . . ?
C11 C10 C12 C13 8.1(4) . . . . ?
Ni2 O9 C13 O8 -0.6(2) . . . . ?
Ni2 O9 C13 C12 -178.1(2) . . . . ?
Ni2 O8 C13 O9 0.6(2) . . . . ?
Ni2 O8 C13 C12 178.2(2) . . . . ?
C14 C12 C13 O9 20.3(4) . . . . ?
C10 C12 C13 O9 -164.0(2) . . . . ?
C14 C12 C13 O8 -157.3(3) . . . . ?
C10 C12 C13 O8 18.4(4) . . . . ?
C10 C12 C14 C15 -0.7(4) . . . . ?
C13 C12 C14 C15 175.0(3) . . . . ?
C12 C14 C15 C16 0.6(5) . . . . ?
C10 C9 C16 C15 0.8(5) . . . . ?
O5 C9 C16 C15 177.7(3) . . . . ?
C14 C15 C16 C9 -0.7(5) . . . . ?
C18 N1 C17 C19 -0.5(4) . . . . ?
Ni1 N1 C17 C19 -174.8(2) . . . . ?
C17 N1 C18 C20 -0.2(4) . . . . ?
Ni1 N1 C18 C20 174.2(2) . . . . ?
N1 C17 C19 C21 -0.2(5) . . . . ?
N1 C18 C20 C21 1.4(5) . . . . ?
C17 C19 C21 C20 1.3(4) . . . . ?
C17 C19 C21 C22 -178.6(3) . . . . ?
C18 C20 C21 C19 -1.9(5) . . . . ?
C18 C20 C21 C22 178.0(3) . . . . ?
C19 C21 C22 C22 -129.0(4) . . . 2_535 ?
C20 C21 C22 C22 51.0(5) . . . 2_535 ?
C24 N2 C23 C25 -2.1(4) . . . . ?
Ni1 N2 C23 C25 174.8(2) . . . . ?
C23 N2 C24 C26 1.7(5) . . . . ?
Ni1 N2 C24 C26 -175.3(3) . . . . ?
N2 C23 C25 C27 0.1(5) . . . . ?
N2 C24 C26 C27 0.6(5) . . . . ?
C23 C25 C27 C26 2.3(5) . . . . ?
C23 C25 C27 C28 179.0(3) . . . . ?
C24 C26 C27 C25 -2.5(5) . . . . ?
C24 C26 C27 C28 -179.4(3) . . . . ?
C25 C27 C28 C28 -98.8(5) . . . 2_646 ?
C26 C27 C28 C28 77.9(5) . . . 2_646 ?
C30 N3 C29 C31 -0.7(5) . . . . ?
Ni2 N3 C29 C31 177.3(3) . . . . ?
C29 N3 C30 C32 1.0(4) . . . . ?
Ni2 N3 C30 C32 -176.9(2) . . . . ?
N3 C29 C31 C33 0.2(6) . . . . ?
N3 C30 C32 C33 -0.8(5) . . . . ?
C29 C31 C33 C32 0.1(6) . . . . ?
C29 C31 C33 C34 -177.6(4) . . . . ?
C30 C32 C33 C31 0.2(6) . . . . ?
C30 C32 C33 C34 177.9(3) . . . . ?
C31 C33 C34 C34 86.4(8) . . . 2_675 ?
C32 C33 C34 C34 -91.2(8) . . . 2_675 ?
C36 N4 C35 C37 -1.4(4) . . . . ?
Ni2 N4 C35 C37 173.7(2) . . . . ?
C35 N4 C36 C38 1.2(5) . . . . ?
Ni2 N4 C36 C38 -173.8(3) . . . . ?
N4 C35 C37 C39 1.0(5) . . . . ?
N4 C36 C38 C39 -0.6(6) . . . . ?
C35 C37 C39 C38 -0.2(5) . . . . ?
C35 C37 C39 C40 -178.7(3) . . . . ?
C36 C38 C39 C37 0.1(5) . . . . ?
C36 C38 C39 C40 178.5(3) . . . . ?
C37 C39 C40 C40 74.0(6) . . . 2_676 ?
C38 C39 C40 C40 -104.4(6) . . . 2_676 ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.060

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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 1940874'
loop_
_audit_author_name
_audit_author_address
'Qi Yue'
;East China Normal University
China
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H44 Cd N4 O25'
_chemical_formula_weight         1237.32
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'
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                   31.2268(9)
_cell_length_b                   7.9018(2)
_cell_length_c                   21.6843(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.8070(10)
_cell_angle_gamma                90
_cell_volume                     5255.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8781
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      26.81

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             2528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.510
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35010
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.912
_diffrn_reflns_theta_max         28.292
_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             6475
_reflns_number_gt                5563
_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 (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)+(0.0445P)²+2.6030P] 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         6475
_refine_ls_number_parameters     402
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
Cd1 Cd 0.0000 0.51401(2) 0.2500 0.01941(7) Uani 1 2 d S T P . .
N1 N 0.04968(5) 0.5585(2) 0.18491(7) 0.0257(4) Uani 1 1 d . . . . .
N2 N 0.17947(6) 0.7031(2) -0.04094(8) 0.0336(4) Uani 1 1 d . . . . .
O1 O 0.04187(4) 0.72486(16) 0.31592(6) 0.0238(3) Uani 1 1 d . . . . .
O2 O 0.06316(4) 0.45987(16) 0.33404(6) 0.0253(3) Uani 1 1 d . . . . .
O3 O 0.03648(5) 0.6128(2) 0.45385(7) 0.0366(4) Uani 1 1 d . . . . .
O4 O 0.05950(5) 0.8228(2) 0.52050(7) 0.0345(4) Uani 1 1 d . . . . .
H4A H 0.0358(9) 0.803(4) 0.5331(13) 0.058(9) Uiso 1 1 d . . . . .
O5 O 0.14585(4) 0.61847(17) 0.31044(6) 0.0279(3) Uani 1 1 d . . . . .
O6 O 0.16141(7) 1.1758(2) 0.21648(8) 0.0542(5) Uani 1 1 d . . . . .
O7 O 0.19603(6) 1.1528(2) 0.13869(7) 0.0427(4) Uani 1 1 d . . . . .
O8 O 0.23912(6) 0.9530(2) 0.09504(7) 0.0421(4) Uani 1 1 d . . . . .
O9 O 0.27167(5) 0.7106(2) 0.12126(8) 0.0416(4) Uani 1 1 d . . . . .
O10 O 0.0000 0.2320(3) 0.2500 0.0586(8) Uani 1 2 d DS T P . .
H10B H 0.0122(11) 0.169(4) 0.2785(12) 0.088 Uiso 1 1 d D U . . .
O11 O -0.01024(6) 0.7478(3) 0.56620(9) 0.0431(4) Uani 1 1 d . . . . .
H11A H -0.0184(11) 0.644(5) 0.5685(15) 0.074(11) Uiso 1 1 d . . . . .
H11B H -0.0186(10) 0.807(4) 0.5927(15) 0.067(10) Uiso 1 1 d . . . . .
O12 O 0.12008(6) 1.2052(2) 0.31683(8) 0.0380(4) Uani 1 1 d D . . . .
H12A H 0.1082(9) 1.300(3) 0.3167(14) 0.064(9) Uiso 1 1 d D . . . .
H12B H 0.1348(10) 1.206(5) 0.2883(13) 0.086(12) Uiso 1 1 d D . . . .
O13 O 0.04737(5) 1.0572(2) 0.34662(7) 0.0317(3) Uani 1 1 d . . . . .
H13A H 0.0707(12) 1.082(4) 0.3355(16) 0.077(11) Uiso 1 1 d . . . . .
H13B H 0.0463(8) 0.946(4) 0.3412(12) 0.042(7) Uiso 1 1 d . . . . .
C1 C 0.06762(6) 0.6153(2) 0.34420(8) 0.0201(4) Uani 1 1 d . . . . .
C2 C 0.10677(6) 0.6807(2) 0.38976(8) 0.0193(4) Uani 1 1 d . . . . .
C3 C 0.10478(6) 0.7410(2) 0.44976(8) 0.0218(4) Uani 1 1 d . . . . .
C4 C 0.06326(6) 0.7181(3) 0.47417(9) 0.0248(4) Uani 1 1 d . . . . .
C5 C 0.14148(7) 0.8128(3) 0.48659(9) 0.0270(4) Uani 1 1 d . . . . .
H5A H 0.1403 0.8518 0.5267 0.032 Uiso 1 1 calc R U . . .
C6 C 0.17991(7) 0.8264(3) 0.46361(9) 0.0300(4) Uani 1 1 d . . . . .
H6A H 0.2043 0.8759 0.4883 0.036 Uiso 1 1 calc R U . . .
C7 C 0.18230(6) 0.7668(3) 0.40413(9) 0.0273(4) Uani 1 1 d . . . . .
H7A H 0.2081 0.7761 0.3888 0.033 Uiso 1 1 calc R U . . .
C8 C 0.14593(6) 0.6934(2) 0.36811(8) 0.0218(4) Uani 1 1 d . . . . .
C9 C 0.17159(6) 0.6821(2) 0.27022(8) 0.0221(4) Uani 1 1 d . . . . .
C10 C 0.16873(6) 0.8473(2) 0.25032(9) 0.0242(4) Uani 1 1 d . . . . .
H10A H 0.1517 0.9229 0.2681 0.029 Uiso 1 1 calc R U . . .
C11 C 0.19083(6) 0.9044(2) 0.20391(8) 0.0226(4) Uani 1 1 d . . . . .
C12 C 0.18206(7) 1.0893(3) 0.18627(9) 0.0301(4) Uani 1 1 d . . . . .
C13 C 0.21808(6) 0.7890(2) 0.17960(8) 0.0222(4) Uani 1 1 d . . . . .
C14 C 0.24516(7) 0.8204(3) 0.12909(9) 0.0288(4) Uani 1 1 d . . . . .
C15 C 0.22100(6) 0.6233(3) 0.20225(9) 0.0254(4) Uani 1 1 d . . . . .
H15A H 0.2394 0.5478 0.1871 0.030 Uiso 1 1 calc R U . . .
C16 C 0.19756(6) 0.5672(3) 0.24639(9) 0.0247(4) Uani 1 1 d . . . . .
H16A H 0.1992 0.4551 0.2597 0.030 Uiso 1 1 calc R U . . .
C17 C 0.05139(7) 0.7103(3) 0.15812(10) 0.0337(5) Uani 1 1 d . . . . .
H17A H 0.0341 0.7970 0.1689 0.040 Uiso 1 1 calc R U . . .
C18 C 0.07615(7) 0.4377(3) 0.17071(9) 0.0277(4) Uani 1 1 d . . . . .
H18A H 0.0759 0.3326 0.1900 0.033 Uiso 1 1 calc R U . . .
C19 C 0.07768(7) 0.7436(3) 0.11525(10) 0.0332(5) Uani 1 1 d . . . . .
H19A H 0.0778 0.8506 0.0974 0.040 Uiso 1 1 calc R U . . .
C20 C 0.10385(7) 0.4616(3) 0.12867(9) 0.0284(4) Uani 1 1 d . . . . .
H20A H 0.1221 0.3747 0.1205 0.034 Uiso 1 1 calc R U . . .
C21 C 0.10415(6) 0.6160(3) 0.09888(9) 0.0244(4) Uani 1 1 d . . . . .
C22 C 0.13086(6) 0.6453(2) 0.05032(9) 0.0247(4) Uani 1 1 d . . . . .
C23 C 0.16981(7) 0.5586(3) 0.05089(10) 0.0290(4) Uani 1 1 d . . . . .
H23A H 0.1796 0.4795 0.0821 0.035 Uiso 1 1 calc R U . . .
C24 C 0.11703(7) 0.7592(3) 0.00175(10) 0.0314(5) Uani 1 1 d . . . . .
H24A H 0.0910 0.8176 -0.0002 0.038 Uiso 1 1 calc R U . . .
C25 C 0.19364(7) 0.5914(3) 0.00485(10) 0.0337(5) Uani 1 1 d . . . . .
H25A H 0.2199 0.5354 0.0055 0.040 Uiso 1 1 calc R U . . .
C26 C 0.14195(7) 0.7850(3) -0.04331(10) 0.0345(5) Uani 1 1 d . . . . .
H26A H 0.1325 0.8607 -0.0759 0.041 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
Cd1 O10 2.228(2) . ?
Cd1 N1 2.3115(15) 2 ?
Cd1 N1 2.3115(15) . ?
Cd1 O1 2.4141(13) . ?
Cd1 O1 2.4142(13) 2 ?
Cd1 O2 2.4587(14) 2 ?
Cd1 O2 2.4589(14) . ?
N1 C18 1.336(3) . ?
N1 C17 1.338(3) . ?
N2 C26 1.331(3) . ?
N2 C25 1.340(3) . ?
O1 C1 1.260(2) . ?
O2 C1 1.251(2) . ?
O3 C4 1.203(2) . ?
O4 C4 1.323(2) . ?
O4 H4A 0.85(3) . ?
O5 C8 1.383(2) . ?
O5 C9 1.387(2) . ?
O6 C12 1.213(3) . ?
O7 C12 1.294(2) . ?
O8 C14 1.276(3) . ?
O9 C14 1.232(3) . ?
O10 H10B 0.827(17) . ?
O11 H11A 0.86(4) . ?
O11 H11B 0.82(3) . ?
O12 H12A 0.837(18) . ?
O12 H12B 0.836(18) . ?
O13 H13A 0.83(4) . ?
O13 H13B 0.88(3) . ?
C1 C2 1.511(2) . ?
C2 C8 1.393(3) . ?
C2 C3 1.398(2) . ?
C3 C5 1.389(3) . ?
C3 C4 1.501(3) . ?
C5 C6 1.387(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.388(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.380(3) . ?
C7 H7A 0.9300 . ?
C9 C10 1.372(3) . ?
C9 C16 1.380(3) . ?
C10 C11 1.397(3) . ?
C10 H10A 0.9300 . ?
C11 C13 1.415(3) . ?
C11 C12 1.523(3) . ?
C13 C15 1.395(3) . ?
C13 C14 1.524(3) . ?
C15 C16 1.383(3) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C19 1.376(3) . ?
C17 H17A 0.9300 . ?
C18 C20 1.382(3) . ?
C18 H18A 0.9300 . ?
C19 C21 1.391(3) . ?
C19 H19A 0.9300 . ?
C20 C21 1.381(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.479(3) . ?
C22 C24 1.391(3) . ?
C22 C23 1.394(3) . ?
C23 C25 1.377(3) . ?
C23 H23A 0.9300 . ?
C24 C26 1.374(3) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 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
O10 Cd1 N1 98.76(4) . 2 ?
O10 Cd1 N1 98.76(4) . . ?
N1 Cd1 N1 162.49(9) 2 . ?
O10 Cd1 O1 133.64(3) . . ?
N1 Cd1 O1 83.36(5) 2 . ?
N1 Cd1 O1 84.58(5) . . ?
O10 Cd1 O1 133.64(3) . 2 ?
N1 Cd1 O1 84.58(5) 2 2 ?
N1 Cd1 O1 83.36(5) . 2 ?
O1 Cd1 O1 92.71(6) . 2 ?
O10 Cd1 O2 79.98(3) . 2 ?
N1 Cd1 O2 86.69(5) 2 2 ?
N1 Cd1 O2 96.36(5) . 2 ?
O1 Cd1 O2 146.00(4) . 2 ?
O1 Cd1 O2 53.92(4) 2 2 ?
O10 Cd1 O2 79.98(3) . . ?
N1 Cd1 O2 96.36(5) 2 . ?
N1 Cd1 O2 86.68(5) . . ?
O1 Cd1 O2 53.92(4) . . ?
O1 Cd1 O2 146.00(4) 2 . ?
O2 Cd1 O2 159.96(6) 2 . ?
C18 N1 C17 117.61(17) . . ?
C18 N1 Cd1 123.15(14) . . ?
C17 N1 Cd1 119.20(13) . . ?
C26 N2 C25 121.00(17) . . ?
C1 O1 Cd1 92.25(11) . . ?
C1 O2 Cd1 90.41(11) . . ?
C4 O4 H4A 110(2) . . ?
C8 O5 C9 120.70(14) . . ?
Cd1 O10 H10B 127(2) . . ?
H11A O11 H11B 111(3) . . ?
H12A O12 H12B 107(3) . . ?
H13A O13 H13B 102(3) . . ?
O2 C1 O1 123.30(17) . . ?
O2 C1 C2 120.04(16) . . ?
O1 C1 C2 116.57(16) . . ?
C8 C2 C3 118.95(17) . . ?
C8 C2 C1 117.25(15) . . ?
C3 C2 C1 123.59(16) . . ?
C5 C3 C2 119.90(17) . . ?
C5 C3 C4 121.37(17) . . ?
C2 C3 C4 118.65(16) . . ?
O3 C4 O4 123.74(18) . . ?
O3 C4 C3 122.78(17) . . ?
O4 C4 C3 113.47(17) . . ?
C6 C5 C3 120.07(18) . . ?
C6 C5 H5A 120.0 . . ?
C3 C5 H5A 120.0 . . ?
C5 C6 C7 120.55(18) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C8 C7 C6 119.11(18) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C7 C8 O5 123.59(17) . . ?
C7 C8 C2 121.41(17) . . ?
O5 C8 C2 114.89(16) . . ?
C10 C9 C16 121.05(17) . . ?
C10 C9 O5 122.10(17) . . ?
C16 C9 O5 116.59(17) . . ?
C9 C10 C11 121.43(17) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C10 C11 C13 118.24(17) . . ?
C10 C11 C12 113.62(16) . . ?
C13 C11 C12 128.14(16) . . ?
O6 C12 O7 120.4(2) . . ?
O6 C12 C11 119.61(18) . . ?
O7 C12 C11 120.02(18) . . ?
C15 C13 C11 118.54(16) . . ?
C15 C13 C14 113.41(17) . . ?
C11 C13 C14 128.04(18) . . ?
O9 C14 O8 121.94(18) . . ?
O9 C14 C13 117.50(18) . . ?
O8 C14 C13 120.52(19) . . ?
C16 C15 C13 122.44(18) . . ?
C16 C15 H15A 118.8 . . ?
C13 C15 H15A 118.8 . . ?
C9 C16 C15 118.22(18) . . ?
C9 C16 H16A 120.9 . . ?
C15 C16 H16A 120.9 . . ?
N1 C17 C19 122.87(19) . . ?
N1 C17 H17A 118.6 . . ?
C19 C17 H17A 118.6 . . ?
N1 C18 C20 123.02(19) . . ?
N1 C18 H18A 118.5 . . ?
C20 C18 H18A 118.5 . . ?
C17 C19 C21 119.4(2) . . ?
C17 C19 H19A 120.3 . . ?
C21 C19 H19A 120.3 . . ?
C21 C20 C18 119.28(19) . . ?
C21 C20 H20A 120.4 . . ?
C18 C20 H20A 120.4 . . ?
C20 C21 C19 117.67(17) . . ?
C20 C21 C22 121.69(18) . . ?
C19 C21 C22 120.63(18) . . ?
C24 C22 C23 118.10(18) . . ?
C24 C22 C21 120.26(18) . . ?
C23 C22 C21 121.64(18) . . ?
C25 C23 C22 119.4(2) . . ?
C25 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
C26 C24 C22 119.9(2) . . ?
C26 C24 H24A 120.1 . . ?
C22 C24 H24A 120.1 . . ?
N2 C25 C23 120.9(2) . . ?
N2 C25 H25A 119.6 . . ?
C23 C25 H25A 119.6 . . ?
N2 C26 C24 120.8(2) . . ?
N2 C26 H26A 119.6 . . ?
C24 C26 H26A 119.6 . . ?

_refine_diff_density_max         0.697
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.069

_shelxl_version_number           2014-3

