# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_Cu-L1
_database_code_depnum_ccdc_archive 'CCDC 1950194'
loop_
_audit_author_name
_audit_author_address
'Liang Kan'
;Jilin University
China
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C48 H53 Cu4 N19 O22'
_chemical_formula_sum            'C48 H53 Cu4 N19 O22'
_chemical_formula_weight         1502.25

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

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

_cell_length_a                   16.547(2)
_cell_length_b                   16.547(2)
_cell_length_c                   10.580(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2508.8(9)
_cell_formula_units_Z            1.50
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3056
_cell_measurement_theta_min      2.462
_cell_measurement_theta_max      25.361

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             1149
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.339
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_T_max  0.7242
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_reflns_number            16441
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.462
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.212
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.212
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.154
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3056
_reflns_number_gt                3016
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.382
_reflns_Friedel_fraction_max     0.090
_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-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 3-component 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)+(0.0827P)²+15.3361P] 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_abs_structure_details 
;
 Flack x determined using 1313 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.091(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3056
_refine_ls_number_parameters     148
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1839
_refine_ls_wR_factor_gt          0.1831
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.122
_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
Cu1 Cu 0.43188(6) 0.91772(5) 0.05570(7) 0.0258(2) Uani 1 1 d . . . . .
O1 O 0.0243(3) 0.5328(3) 0.0347(4) 0.0293(11) Uani 1 1 d . . . . .
O2 O 0.1097(3) 0.6228(4) -0.1259(5) 0.0316(12) Uani 1 1 d . . . . .
O3 O 0.4109(6) 1.000000 0.166667 0.0373(18) Uani 1 2 d S T P . .
N1 N 0.2101(4) 0.6952(4) 0.4292(5) 0.0259(12) Uani 1 1 d . U . . .
N2 N 0.1639(4) 0.6195(4) 0.6041(5) 0.0287(13) Uani 1 1 d . U . . .
N3 N 0.3083(4) 0.8073(4) 0.1200(5) 0.0258(12) Uani 1 1 d . U . . .
N4 N 0.331(2) 1.000000 0.166667 0.101(11) Uani 0.5 2 d S T P . .
C1 C 0.1551(5) 0.6130(6) 0.4785(6) 0.0297(16) Uani 1 1 d . . . . .
H1 H 0.116337 0.558937 0.433461 0.036 Uiso 1 1 calc R U . . .
C2 C 0.2488(9) 0.7651(8) 0.5200(9) 0.070(3) Uani 1 1 d . . . . .
H2 H 0.281191 0.829549 0.510231 0.084 Uiso 1 1 calc R U . . .
C3 C 0.2265(8) 0.7139(9) 0.6253(8) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.250186 0.738626 0.704573 0.080 Uiso 1 1 calc R U . . .
C4 C 0.2144(5) 0.7122(5) 0.2899(6) 0.0312(16) Uani 1 1 d . . . . .
C5 C 0.1488(5) 0.6502(5) 0.2123(8) 0.0349(17) Uani 1 1 d . . . . .
H5 H 0.096692 0.596605 0.242043 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1638(5) 0.6712(4) 0.0855(6) 0.0204(12) Uani 1 1 d . U . . .
C7 C 0.2473(5) 0.7478(4) 0.0427(6) 0.0259(15) Uani 1 1 d . . . . .
H7 H 0.258866 0.755977 -0.043660 0.031 Uiso 1 1 calc R U . . .
C8 C 0.2950(5) 0.7892(4) 0.2474(7) 0.0297(16) Uani 1 1 d . . . . .
H8 H 0.340145 0.828692 0.304814 0.036 Uiso 1 1 calc R U . . .
C9 C 0.0930(5) 0.6054(5) -0.0130(6) 0.0256(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.956(5) . ?
Cu1 O1 1.967(5) 4_565 ?
Cu1 N2 2.019(6) 3_564 ?
Cu1 N3 2.061(6) . ?
Cu1 O2 2.280(5) 3_565 ?
O1 C9 1.274(9) . ?
O2 C9 1.228(9) . ?
O3 N4 1.32(4) . ?
N1 C1 1.309(9) . ?
N1 C2 1.389(11) . ?
N1 C4 1.495(8) . ?
N2 C1 1.336(9) . ?
N2 C3 1.394(14) . ?
N3 C7 1.289(9) . ?
N3 C8 1.375(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.334(15) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.337(10) . ?
C4 C8 1.381(9) . ?
C5 C6 1.377(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(9) . ?
C6 C9 1.539(8) . ?
C7 H7 0.9300 . ?
C8 H8 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
O3 Cu1 O1 91.94(19) . 4_565 ?
O3 Cu1 N2 178.24(18) . 3_564 ?
O1 Cu1 N2 86.4(2) 4_565 3_564 ?
O3 Cu1 N3 88.7(2) . . ?
O1 Cu1 N3 167.6(2) 4_565 . ?
N2 Cu1 N3 92.9(2) 3_564 . ?
O3 Cu1 O2 92.5(2) . 3_565 ?
O1 Cu1 O2 101.6(2) 4_565 3_565 ?
N2 Cu1 O2 88.4(2) 3_564 3_565 ?
N3 Cu1 O2 90.8(2) . 3_565 ?
C9 O1 Cu1 127.3(4) . 4_455 ?
C9 O2 Cu1 124.5(5) . 2_664 ?
N4 O3 Cu1 121.7(2) . . ?
N4 O3 Cu1 121.7(2) . 5_675 ?
Cu1 O3 Cu1 116.6(5) . 5_675 ?
C1 N1 C2 112.4(7) . . ?
C1 N1 C4 122.1(6) . . ?
C2 N1 C4 124.5(7) . . ?
C1 N2 C3 103.9(6) . . ?
C1 N2 Cu1 123.2(5) . 2_665 ?
C3 N2 Cu1 132.0(5) . 2_665 ?
C7 N3 C8 118.5(6) . . ?
C7 N3 Cu1 121.2(4) . . ?
C8 N3 Cu1 119.8(4) . . ?
N1 C1 N2 108.8(6) . . ?
N1 C1 H1 125.6 . . ?
N2 C1 H1 125.6 . . ?
C3 C2 N1 100.6(9) . . ?
C3 C2 H2 129.7 . . ?
N1 C2 H2 129.7 . . ?
C2 C3 N2 113.1(8) . . ?
C2 C3 H3 123.5 . . ?
N2 C3 H3 123.5 . . ?
C5 C4 C8 123.2(6) . . ?
C5 C4 N1 121.1(6) . . ?
C8 C4 N1 115.3(6) . . ?
C4 C5 C6 115.5(6) . . ?
C4 C5 H5 122.3 . . ?
C6 C5 H5 122.3 . . ?
C5 C6 C7 120.9(6) . . ?
C5 C6 C9 120.3(6) . . ?
C7 C6 C9 118.6(6) . . ?
N3 C7 C6 121.8(6) . . ?
N3 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
N3 C8 C4 119.7(6) . . ?
N3 C8 H8 120.2 . . ?
C4 C8 H8 120.2 . . ?
O2 C9 O1 126.6(6) . . ?
O2 C9 C6 119.4(6) . . ?
O1 C9 C6 113.8(5) . . ?

_refine_diff_density_max         0.773
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.130



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.024 1271 360 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_Ni-L1
_database_code_depnum_ccdc_archive 'CCDC 1950203'
loop_
_audit_author_name
_audit_author_address
'Liang Kan'
;Jilin University
China
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C51 H68 N20 Ni4 O27'
_chemical_formula_sum            'C51 H68 N20 Ni4 O27'
_chemical_formula_weight         1628.09

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      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

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

_cell_length_a                   16.851(2)
_cell_length_b                   16.851(2)
_cell_length_c                   10.518(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2586.6(9)
_cell_formula_units_Z            1.50
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17113
_cell_measurement_theta_min      1.395
_cell_measurement_theta_max      25.672

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             1263
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.170
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7124
_exptl_absorpt_correction_T_max  0.7642
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_reflns_number            17113
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.395
_diffrn_reflns_theta_max         25.672
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3240
_reflns_number_gt                2801
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_max     0.981
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.0689P)²] 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_abs_structure_details 
;
 Flack x determined using 1058 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3240
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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
Ni1 Ni 0.59115(5) 0.08852(5) 0.05352(6) 0.0253(2) Uani 1 1 d . . . . .
O1 O 0.9779(3) 0.4836(3) 0.0239(4) 0.0387(11) Uani 1 1 d . . . . .
O2 O 0.8846(3) 0.4064(3) -0.1381(3) 0.0298(9) Uani 1 1 d . . . . .
O3 O 0.6149(4) 0.000000 0.166667 0.0360(15) Uani 1 2 d S T P . .
O4 O 0.6708(4) 0.0815(4) -0.0929(5) 0.0609(15) Uani 1 1 d . . . . .
N1 N 0.8054(4) 0.3187(4) 0.4188(4) 0.0371(14) Uani 1 1 d . . . . .
N2 N 0.8381(3) 0.3944(4) 0.5979(4) 0.0343(13) Uani 1 1 d . . . . .
N3 N 0.7112(4) 0.2054(3) 0.1154(4) 0.0324(12) Uani 1 1 d . . . . .
C1 C 0.8463(4) 0.4016(5) 0.4744(5) 0.0392(17) Uani 1 1 d . . . . .
H1 H 0.876444 0.456871 0.430617 0.047 Uiso 1 1 calc R U . . .
C2 C 0.7718(7) 0.2556(6) 0.5129(6) 0.081(3) Uani 1 1 d . . . . .
H2 H 0.741190 0.192218 0.504224 0.097 Uiso 1 1 calc R U . . .
C3 C 0.7920(6) 0.3043(6) 0.6226(6) 0.065(3) Uani 1 1 d . . . . .
H3 H 0.776211 0.278777 0.703471 0.078 Uiso 1 1 calc R U . . .
C4 C 0.7974(4) 0.3023(4) 0.2835(5) 0.0315(15) Uani 1 1 d . . . . .
C5 C 0.8584(4) 0.3659(4) 0.1996(5) 0.0331(15) Uani 1 1 d . . . . .
H5 H 0.909009 0.419521 0.228550 0.040 Uiso 1 1 calc R U . . .
C6 C 0.8426(4) 0.3482(4) 0.0702(5) 0.0277(13) Uani 1 1 d . . . . .
C7 C 0.7690(4) 0.2670(4) 0.0329(5) 0.0322(16) Uani 1 1 d . . . . .
H7 H 0.758887 0.254371 -0.053564 0.039 Uiso 1 1 calc R U . . .
C8 C 0.7250(4) 0.2228(4) 0.2397(5) 0.0352(15) Uani 1 1 d . . . . .
H8 H 0.684451 0.179968 0.297503 0.042 Uiso 1 1 calc R U . . .
C9 C 0.9088(4) 0.4177(4) -0.0238(5) 0.0257(13) Uani 1 1 d . . . . .
N4 N 0.6946(12) 0.000000 0.166667 0.054(5) Uani 0.5 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.012(4) 4_545 ?
Ni1 N2 2.063(5) 3_664 ?
Ni1 O2 2.079(4) 3_665 ?
Ni1 O4 2.085(5) . ?
Ni1 O3 2.097(4) . ?
Ni1 N3 2.100(5) . ?
O1 C9 1.243(7) . ?
O2 C9 1.253(6) . ?
O3 N4 1.34(2) . ?
N1 C1 1.344(8) . ?
N1 C2 1.352(8) . ?
N1 C4 1.443(6) . ?
N2 C1 1.306(7) . ?
N2 C3 1.340(9) . ?
N3 C7 1.330(7) . ?
N3 C8 1.334(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.357(10) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C8 1.364(8) . ?
C4 C5 1.372(8) . ?
C5 C6 1.391(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.366(8) . ?
C6 C9 1.513(8) . ?
C7 H7 0.9300 . ?
C8 H8 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 Ni1 N2 84.75(19) 4_545 3_664 ?
O1 Ni1 O2 98.50(17) 4_545 3_665 ?
N2 Ni1 O2 87.53(18) 3_664 3_665 ?
O1 Ni1 O4 87.46(18) 4_545 . ?
N2 Ni1 O4 87.6(2) 3_664 . ?
O2 Ni1 O4 171.91(19) 3_665 . ?
O1 Ni1 O3 88.54(16) 4_545 . ?
N2 Ni1 O3 173.23(16) 3_664 . ?
O2 Ni1 O3 94.35(16) 3_665 . ?
O4 Ni1 O3 91.2(2) . . ?
O1 Ni1 N3 173.64(18) 4_545 . ?
N2 Ni1 N3 93.5(2) 3_664 . ?
O2 Ni1 N3 87.50(19) 3_665 . ?
O4 Ni1 N3 86.4(2) . . ?
O3 Ni1 N3 93.12(17) . . ?
C9 O1 Ni1 132.3(3) . 4_655 ?
C9 O2 Ni1 129.9(4) . 2_654 ?
N4 O3 Ni1 123.12(15) . . ?
N4 O3 Ni1 123.12(15) . 5 ?
Ni1 O3 Ni1 113.8(3) . 5 ?
C1 N1 C2 107.1(5) . . ?
C1 N1 C4 125.3(5) . . ?
C2 N1 C4 127.5(6) . . ?
C1 N2 C3 105.8(6) . . ?
C1 N2 Ni1 123.3(5) . 2_655 ?
C3 N2 Ni1 129.2(4) . 2_655 ?
C7 N3 C8 119.2(5) . . ?
C7 N3 Ni1 121.1(4) . . ?
C8 N3 Ni1 119.3(4) . . ?
N2 C1 N1 111.1(6) . . ?
N2 C1 H1 124.4 . . ?
N1 C1 H1 124.4 . . ?
N1 C2 C3 105.5(7) . . ?
N1 C2 H2 127.2 . . ?
C3 C2 H2 127.2 . . ?
N2 C3 C2 110.4(6) . . ?
N2 C3 H3 124.8 . . ?
C2 C3 H3 124.8 . . ?
C8 C4 C5 120.2(5) . . ?
C8 C4 N1 118.2(5) . . ?
C5 C4 N1 121.5(5) . . ?
C4 C5 C6 118.2(5) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 118.5(5) . . ?
C7 C6 C9 122.4(5) . . ?
C5 C6 C9 119.0(5) . . ?
N3 C7 C6 122.5(5) . . ?
N3 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
N3 C8 C4 121.3(5) . . ?
N3 C8 H8 119.4 . . ?
C4 C8 H8 119.4 . . ?
O1 C9 O2 127.7(5) . . ?
O1 C9 C6 115.2(4) . . ?
O2 C9 C6 116.8(5) . . ?

_refine_diff_density_max         0.752
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.080



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.021 1218 292 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_Ni-L2
_database_code_depnum_ccdc_archive 'CCDC 1950205'
loop_
_audit_author_name
_audit_author_address
'Liang Kan'
;Jilin University
China
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C47 H56 N24 Ni4 O23'
_chemical_formula_sum            'C47 H56 N24 Ni4 O23'
_chemical_formula_weight         1559.99

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      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

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

_cell_length_a                   16.943(2)
_cell_length_b                   16.943(2)
_cell_length_c                   10.504(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2611.3(9)
_cell_formula_units_Z            1.50
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17094
_cell_measurement_theta_min      1.388
_cell_measurement_theta_max      25.295

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             1203
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.153
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_reflns_number            17094
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.388
_diffrn_reflns_theta_max         25.295
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3168
_reflns_number_gt                2859
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.991

_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-2016/6 (Sheldrick, 2016)'
_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)+(0.0722P)²+2.3253P] 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_abs_structure_details 
;
 Flack x determined using 1152 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.057(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3168
_refine_ls_number_parameters     203
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.078
_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
Ni1 Ni 0.58056(5) 0.08615(5) 0.05351(7) 0.0192(2) Uani 1 1 d . . . . .
O1 O 0.9776(3) 0.4705(3) 0.0213(5) 0.0407(14) Uani 1 1 d . . . . .
O2 O 0.8820(3) 0.3971(3) -0.1403(4) 0.0314(11) Uani 1 1 d . . . . .
O3 O 0.6037(4) 0.000000 0.166667 0.0230(13) Uani 1 2 d S T P . .
O4 O 0.6566(4) 0.0795(4) -0.1025(5) 0.0459(14) Uani 1 1 d . . . . .
N1 N 0.7987(4) 0.3161(4) 0.4129(6) 0.0371(8) Uani 1 1 d D U . . .
N2 N 0.7523(8) 0.2475(7) 0.5009(11) 0.0371(8) Uani 0.5 1 d D U P A 1
N2' N 0.7146(7) 0.2793(8) 0.4902(11) 0.0371(8) Uani 0.5 1 d D U P A 2
N3 N 0.8373(4) 0.3861(4) 0.5953(6) 0.0371(8) Uani 1 1 d D U . . .
N4 N 0.7015(4) 0.2012(4) 0.1127(5) 0.0315(14) Uani 1 1 d . . . . .
C1 C 0.7767(10) 0.2943(9) 0.6136(12) 0.0371(8) Uani 0.5 1 d D U P A 1
H1 H 0.755094 0.267664 0.692784 0.044 Uiso 0.5 1 calc R U P A 1
C1' C 0.7445(9) 0.3219(10) 0.6061(12) 0.0371(8) Uani 0.5 1 d D U P A 2
H1' H 0.709113 0.310034 0.678972 0.044 Uiso 0.5 1 calc R U P A 2
C2 C 0.8583(5) 0.3922(5) 0.4717(7) 0.0371(8) Uani 1 1 d D U . . .
H2 H 0.907191 0.442063 0.432969 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7918(5) 0.2969(5) 0.2810(6) 0.0336(17) Uani 1 1 d . . . . .
C4 C 0.7175(5) 0.2184(5) 0.2365(6) 0.0356(17) Uani 1 1 d . . . . .
H4 H 0.677325 0.175997 0.294849 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7629(4) 0.2605(5) 0.0301(6) 0.0288(16) Uani 1 1 d . . . . .
H5 H 0.752436 0.248420 -0.056533 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8410(5) 0.3388(4) 0.0681(6) 0.0305(16) Uani 1 1 d . . . . .
C7 C 0.8536(5) 0.3572(5) 0.1968(6) 0.0347(17) Uani 1 1 d . . . . .
H7 H 0.903994 0.410374 0.225870 0.042 Uiso 1 1 calc R U . . .
C8 C 0.9063(4) 0.4077(5) -0.0261(6) 0.0256(15) Uani 1 1 d . . . . .
N7 N 0.6778(11) 0.000000 0.166667 0.0454(16) Uani 0.5 2 d S TU P . .
O7 O 0.7518(8) 0.0592(8) 0.1314(11) 0.0454(16) Uani 0.5 1 d . U P . .
N5 N 0.7419(12) 0.0391(14) -0.2176(17) 0.069(4) Uani 0.5 1 d . U P B 1
C9 C 0.6770(12) 0.0252(11) -0.1343(14) 0.044(4) Uani 0.5 1 d . U P B 1
H9 H 0.644817 -0.032408 -0.097787 0.052 Uiso 0.5 1 calc R U P B 1
C10 C 0.8047(19) 0.1346(19) -0.273(3) 0.094(8) Uani 0.5 1 d . U P B 1
H10A H 0.847114 0.132158 -0.331111 0.141 Uiso 0.5 1 calc R U P B 1
H10B H 0.768636 0.155123 -0.317324 0.141 Uiso 0.5 1 calc R U P B 1
H10C H 0.837423 0.176231 -0.205155 0.141 Uiso 0.5 1 calc R U P B 1
C11 C 0.747(2) -0.037(2) -0.264(3) 0.098(8) Uani 0.5 1 d . U P B 1
O5 O 0.6119(14) -0.0639(14) -0.1352(19) 0.103(6) Uani 0.5 1 d . U P B 2
O6 O 0.5737(10) 0.0035(11) -0.2799(13) 0.071(4) Uani 0.5 1 d . U P B 2
N6 N 0.6090(14) 0.0023(14) -0.1811(18) 0.073(5) Uani 0.5 1 d . U P B 2


_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 2.012(5) 4_545 ?
Ni1 O2 2.066(4) 3_665 ?
Ni1 O3 2.066(4) . ?
Ni1 N3 2.095(6) 3_664 ?
Ni1 N4 2.096(5) . ?
Ni1 O4 2.122(5) . ?
O1 C8 1.246(8) . ?
O2 C8 1.252(8) . ?
O3 N7 1.26(2) . ?
O4 C9 1.180(17) . ?
O4 N6 1.41(2) . ?
N1 C2 1.328(9) . ?
N1 N2 1.382(12) . ?
N1 C3 1.414(9) . ?
N1 N2' 1.479(12) . ?
N2 C1 1.369(15) . ?
N2' C1' 1.377(15) . ?
N3 C2 1.336(9) . ?
N3 C1 1.383(13) . ?
N3 C1' 1.399(14) . ?
N4 C4 1.331(8) . ?
N4 C5 1.341(9) . ?
C1 H1 0.9300 . ?
C1' H1' 0.9300 . ?
C2 H2 0.9300 . ?
C3 C7 1.361(10) . ?
C3 C4 1.378(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(9) . ?
C6 C8 1.508(9) . ?
C7 H7 0.9300 . ?
N7 O7 1.207(16) . ?
N7 O7 1.207(16) 5 ?
N5 C9 1.33(2) . ?
N5 C11 1.42(4) . ?
N5 C10 1.54(3) . ?
C9 H9 0.9300 . ?
C10 C11 2.04(4) 5_554 ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C11 1.82(6) 5_554 ?
O5 N6 1.24(2) . ?
O6 O6 1.13(3) 5_554 ?
O6 N6 1.20(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O2 98.2(2) 4_545 3_665 ?
O1 Ni1 O3 89.73(17) 4_545 . ?
O2 Ni1 O3 95.33(18) 3_665 . ?
O1 Ni1 N3 85.1(2) 4_545 3_664 ?
O2 Ni1 N3 86.8(2) 3_665 3_664 ?
O3 Ni1 N3 174.62(18) . 3_664 ?
O1 Ni1 N4 174.0(2) 4_545 . ?
O2 Ni1 N4 87.1(2) 3_665 . ?
O3 Ni1 N4 92.51(19) . . ?
N3 Ni1 N4 92.5(2) 3_664 . ?
O1 Ni1 O4 87.7(2) 4_545 . ?
O2 Ni1 O4 168.9(2) 3_665 . ?
O3 Ni1 O4 94.1(2) . . ?
N3 Ni1 O4 84.3(2) 3_664 . ?
N4 Ni1 O4 86.6(2) . . ?
C8 O1 Ni1 133.0(4) . 4_655 ?
C8 O2 Ni1 129.0(4) . 2_654 ?
N7 O3 Ni1 122.89(15) . . ?
N7 O3 Ni1 122.89(15) . 5 ?
Ni1 O3 Ni1 114.2(3) . 5 ?
C9 O4 Ni1 133.0(9) . . ?
N6 O4 Ni1 114.9(9) . . ?
C2 N1 N2 110.0(7) . . ?
C2 N1 C3 127.9(6) . . ?
N2 N1 C3 120.9(7) . . ?
C2 N1 N2' 105.1(6) . . ?
C3 N1 N2' 119.3(7) . . ?
C1 N2 N1 102.1(9) . . ?
C1' N2' N1 103.9(9) . . ?
C2 N3 C1 104.0(7) . . ?
C2 N3 C1' 107.0(7) . . ?
C2 N3 Ni1 121.0(5) . 2_655 ?
C1 N3 Ni1 133.2(7) . 2_655 ?
C1' N3 Ni1 126.4(7) . 2_655 ?
C4 N4 C5 118.2(6) . . ?
C4 N4 Ni1 119.4(5) . . ?
C5 N4 Ni1 122.4(4) . . ?
N2 C1 N3 111.8(10) . . ?
N2 C1 H1 124.1 . . ?
N3 C1 H1 124.1 . . ?
N2' C1' N3 108.2(10) . . ?
N2' C1' H1' 125.9 . . ?
N3 C1' H1' 125.9 . . ?
N1 C2 N3 109.4(6) . . ?
N1 C2 H2 125.3 . . ?
N3 C2 H2 125.3 . . ?
C7 C3 C4 119.5(6) . . ?
C7 C3 N1 121.3(6) . . ?
C4 C3 N1 119.0(6) . . ?
N4 C4 C3 122.0(6) . . ?
N4 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
N4 C5 C6 122.9(6) . . ?
N4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C7 C6 C5 117.7(6) . . ?
C7 C6 C8 119.8(6) . . ?
C5 C6 C8 122.2(6) . . ?
C3 C7 C6 119.5(6) . . ?
C3 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
O1 C8 O2 127.9(6) . . ?
O1 C8 C6 115.0(5) . . ?
O2 C8 C6 117.1(6) . . ?
O7 N7 O7 102.9(18) . 5 ?
O7 N7 O3 128.5(9) . . ?
O7 N7 O3 128.5(9) 5 . ?
C9 N5 C11 119(2) . . ?
C9 N5 C10 120.7(19) . . ?
C11 N5 C10 120(2) . . ?
O4 C9 N5 125.9(16) . . ?
O4 C9 H9 117.1 . . ?
N5 C9 H9 117.1 . . ?
N5 C10 C11 69.6(15) . 5_554 ?
N5 C10 H10A 109.5 . . ?
C11 C10 H10A 50.6 5_554 . ?
N5 C10 H10B 109.5 . . ?
C11 C10 H10B 95.0 5_554 . ?
H10A C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
C11 C10 H10C 153.6 5_554 . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C11 78.8(19) . 5_554 ?
N5 C11 C10 131(2) . 5_554 ?
C11 C11 C10 83.1(19) 5_554 5_554 ?
O6 O6 N6 149.1(13) 5_554 . ?
O6 N6 O5 126(2) . . ?
O6 N6 O4 123.3(19) . . ?
O5 N6 O4 110.3(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O6 0.93 1.99 2.883(17) 160.7 2_655
C2 H2 O6 0.93 2.57 3.465(17) 162.6 4_655
C2 H2 N6 0.93 2.48 3.20(2) 133.8 2_655
C4 H4 O5 0.93 2.62 3.38(2) 139.0 5
C5 H5 O4 0.93 2.53 3.011(9) 112.3 .
C7 H7 O6 0.93 2.48 3.370(17) 159.8 4_655
C10 H10B N2 0.96 2.57 3.43(3) 149.5 1_554

_refine_diff_density_max         1.199
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.085



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.020 770 225 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
