# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1890278'
loop_
_audit_author_name
_audit_author_address
'Li Jinpeng'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-01-11 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Structure #1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H10 Cd N8 O4'
_chemical_formula_weight         490.72

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                   7.388(6)
_cell_length_b                   10.819(10)
_cell_length_c                   10.378(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.621(18)
_cell_angle_gamma                90
_cell_volume                     802.7(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    8706
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_F_000             484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.410
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.766
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18099
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.416
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1827
_reflns_number_gt                1509
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+0.3881P] 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         1827
_refine_ls_number_parameters     133
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0429
_refine_ls_wR_factor_gt          0.0400
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.049
_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
C1 C 0.3647(3) 0.3199(2) 0.0503(2) 0.0292(5) Uani 1 1 d . . . . .
H1 H 0.2999 0.2755 -0.0238 0.035 Uiso 1 1 calc R U . . .
C2 C 0.4515(3) 0.46773(18) 0.1832(2) 0.0245(4) Uani 1 1 d . . . . .
H2 H 0.4641 0.5447 0.2244 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6932(2) 0.35232(17) 0.35155(17) 0.0168(4) Uani 1 1 d . . . . .
C4 C 0.7868(3) 0.24084(17) 0.37282(18) 0.0186(4) Uani 1 1 d . . . . .
H4 H 0.7648 0.1833 0.3040 0.022 Uiso 1 1 calc R U . . .
C5 C 0.7300(3) 0.44147(17) 0.45093(18) 0.0178(4) Uani 1 1 d . . . . .
H5 H 0.6692 0.5174 0.4384 0.021 Uiso 1 1 calc R U . . .
C6 C 0.8604(3) 0.41423(17) 0.56976(18) 0.0168(4) Uani 1 1 d D . . . .
C7 C 0.9441(3) 0.29724(17) 0.58536(18) 0.0188(4) Uani 1 1 d . . . . .
H7 H 1.0277 0.2779 0.6660 0.023 Uiso 1 1 calc R U . . .
C8 C 0.9038(3) 0.50838(18) 0.68268(18) 0.0199(4) Uani 1 1 d D . . . .
Cd1 Cd 1.0000 0.5000 1.0000 0.01555(6) Uani 1 2 d S . P . .
N1 N 0.5012(2) 0.27133(17) 0.14326(18) 0.0318(4) Uani 1 1 d . . . . .
N2 N 0.3260(2) 0.44036(16) 0.07112(16) 0.0247(4) Uani 1 1 d . . . . .
N3 N 0.5571(2) 0.36953(15) 0.22840(15) 0.0196(3) Uani 1 1 d . . . . .
N4 N 0.9080(2) 0.21191(14) 0.48817(15) 0.0188(3) Uani 1 1 d . . . . .
O1 O 1.0189(2) 0.47211(13) 0.78838(13) 0.0255(3) Uani 1 1 d . . . . .
O2 O 0.8230(2) 0.60944(13) 0.66371(15) 0.0332(4) 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
C1 N1 1.316(3) . ?
C1 N2 1.364(3) . ?
C1 H1 0.9300 . ?
C2 N2 1.325(3) . ?
C2 N3 1.332(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(3) . ?
C3 C5 1.388(3) . ?
C3 N3 1.425(2) . ?
C4 N4 1.338(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.400(3) . ?
C6 C8 1.524(3) . ?
C7 N4 1.343(2) . ?
C7 H7 0.9300 . ?
C8 O2 1.238(2) . ?
C8 O1 1.269(2) . ?
Cd1 O1 2.256(2) 3_767 ?
Cd1 O1 2.256(2) . ?
Cd1 N4 2.386(2) 4_566 ?
Cd1 N4 2.386(2) 2_756 ?
Cd1 N2 2.422(2) 1_656 ?
Cd1 N2 2.422(2) 3_666 ?
N1 N3 1.377(2) . ?
N2 Cd1 2.422(2) 1_454 ?
N4 Cd1 2.386(2) 2_746 ?

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
N1 C1 N2 114.70(18) . . ?
N1 C1 H1 122.6 . . ?
N2 C1 H1 122.6 . . ?
N2 C2 N3 110.42(18) . . ?
N2 C2 H2 124.8 . . ?
N3 C2 H2 124.8 . . ?
C4 C3 C5 119.48(17) . . ?
C4 C3 N3 117.99(16) . . ?
C5 C3 N3 122.51(17) . . ?
N4 C4 C3 122.85(17) . . ?
N4 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C3 C5 C6 118.26(17) . . ?
C3 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C5 C6 C7 118.73(17) . . ?
C5 C6 C8 120.26(17) . . ?
C7 C6 C8 120.94(17) . . ?
N4 C7 C6 122.44(17) . . ?
N4 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
O2 C8 O1 127.01(18) . . ?
O2 C8 C6 117.95(17) . . ?
O1 C8 C6 115.03(17) . . ?
O1 Cd1 O1 180.0 3_767 . ?
O1 Cd1 N4 95.27(5) 3_767 4_566 ?
O1 Cd1 N4 84.73(5) . 4_566 ?
O1 Cd1 N4 84.73(5) 3_767 2_756 ?
O1 Cd1 N4 95.27(5) . 2_756 ?
N4 Cd1 N4 180.0 4_566 2_756 ?
O1 Cd1 N2 92.30(6) 3_767 1_656 ?
O1 Cd1 N2 87.70(6) . 1_656 ?
N4 Cd1 N2 90.46(7) 4_566 1_656 ?
N4 Cd1 N2 89.54(7) 2_756 1_656 ?
O1 Cd1 N2 87.70(6) 3_767 3_666 ?
O1 Cd1 N2 92.30(6) . 3_666 ?
N4 Cd1 N2 89.54(7) 4_566 3_666 ?
N4 Cd1 N2 90.46(7) 2_756 3_666 ?
N2 Cd1 N2 180.0 1_656 3_666 ?
C1 N1 N3 102.29(17) . . ?
C2 N2 C1 102.97(17) . . ?
C2 N2 Cd1 129.04(14) . 1_454 ?
C1 N2 Cd1 116.04(13) . 1_454 ?
C2 N3 N1 109.59(16) . . ?
C2 N3 C3 129.67(17) . . ?
N1 N3 C3 120.28(16) . . ?
C4 N4 C7 118.16(16) . . ?
C4 N4 Cd1 112.85(12) . 2_746 ?
C7 N4 Cd1 128.45(13) . 2_746 ?
C8 O1 Cd1 127.43(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C3 C4 N4 2.8(3) . . . . ?
N3 C3 C4 N4 -175.41(17) . . . . ?
C4 C3 C5 C6 -0.5(3) . . . . ?
N3 C3 C5 C6 177.60(17) . . . . ?
C3 C5 C6 C7 -1.9(3) . . . . ?
C3 C5 C6 C8 -179.16(17) . . . . ?
C5 C6 C7 N4 2.4(3) . . . . ?
C8 C6 C7 N4 179.58(17) . . . . ?
C5 C6 C8 O2 -1.6(3) . . . . ?
C7 C6 C8 O2 -178.75(18) . . . . ?
C5 C6 C8 O1 177.19(17) . . . . ?
C7 C6 C8 O1 0.0(3) . . . . ?
N2 C1 N1 N3 -1.6(3) . . . . ?
N3 C2 N2 C1 -1.0(2) . . . . ?
N3 C2 N2 Cd1 139.02(15) . . . 1_454 ?
N1 C1 N2 C2 1.7(3) . . . . ?
N1 C1 N2 Cd1 -144.57(17) . . . 1_454 ?
N2 C2 N3 N1 0.1(3) . . . . ?
N2 C2 N3 C3 -171.99(18) . . . . ?
C1 N1 N3 C2 0.9(2) . . . . ?
C1 N1 N3 C3 173.86(18) . . . . ?
C4 C3 N3 C2 -178.7(2) . . . . ?
C5 C3 N3 C2 3.2(3) . . . . ?
C4 C3 N3 N1 9.9(3) . . . . ?
C5 C3 N3 N1 -168.20(18) . . . . ?
C3 C4 N4 C7 -2.4(3) . . . . ?
C3 C4 N4 Cd1 169.91(15) . . . 2_746 ?
C6 C7 N4 C4 -0.2(3) . . . . ?
C6 C7 N4 Cd1 -171.14(13) . . . 2_746 ?
O2 C8 O1 Cd1 41.5(3) . . . . ?
C6 C8 O1 Cd1 -137.20(13) . . . . ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.068


####################################################################### 
# 
# 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 1890284'
loop_
_audit_author_name
_audit_author_address
'Li Jinpeng'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-01-11 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Structure #8
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H22 Cd N8 O10'
_chemical_formula_weight         598.81

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      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                   6.7891(3)
_cell_length_b                   9.2405(5)
_cell_length_c                   10.2651(5)
_cell_angle_alpha                63.9630(10)
_cell_angle_beta                 85.828(2)
_cell_angle_gamma                74.158(2)
_cell_volume                     555.82(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.55

_exptl_crystal_description       flake
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_F_000             302
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.054
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13215
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.124
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2562
_reflns_number_gt                2499
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²+0.8190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2562
_refine_ls_number_parameters     160
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1205
_refine_ls_wR_factor_gt          0.1192
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.597
_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
C1 C 0.3087(5) 0.3931(4) 0.4097(4) 0.0246(7) Uani 1 1 d . . . . .
H1 H 0.3129 0.3922 0.3193 0.030 Uiso 1 1 calc R U . . .
C2 C 0.2386(5) 0.5457(4) 0.4160(4) 0.0216(6) Uani 1 1 d . . . . .
C3 C 0.1784(5) 0.7059(4) 0.2763(4) 0.0251(7) Uani 1 1 d . . . . .
C4 C 0.2249(5) 0.5472(4) 0.5509(4) 0.0231(6) Uani 1 1 d . . . . .
H4 H 0.1755 0.6469 0.5591 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2872(5) 0.3950(4) 0.6737(4) 0.0217(6) Uani 1 1 d . . . . .
C6 C 0.3615(6) 0.2478(4) 0.6581(4) 0.0248(7) Uani 1 1 d . . . . .
H6 H 0.4061 0.1472 0.7405 0.030 Uiso 1 1 calc R U . . .
C7 C 0.2712(7) 0.5239(5) 0.8361(4) 0.0321(6) Uani 1 1 d . U . . .
H7 H 0.2751 0.6299 0.7670 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2573(7) 0.3054(5) 1.0479(4) 0.0355(5) Uani 1 1 d . U . . .
H8 H 0.2503 0.2414 1.1469 0.043 Uiso 1 1 calc R U . . .
Cd1 Cd 0.5000 0.0000 0.5000 0.02357(14) Uani 1 2 d DS . P . .
N1 N 0.2777(5) 0.3871(4) 0.8150(3) 0.0253(6) Uani 1 1 d . . . . .
N2 N 0.2581(6) 0.4706(4) 0.9775(3) 0.0377(5) Uani 1 1 d . U . . .
H5A H 0.8728 -0.0398 0.1078 0.045 Uiso 1 1 d DR U . . .
H5B H 0.8047 0.1292 0.0116 0.045 Uiso 1 1 d DR U . . .
H2A H 0.1207 0.0313 0.3594 0.045 Uiso 1 1 d DR U . . .
H1A H 0.7921 0.0831 0.3826 0.045 Uiso 1 1 d DR U . . .
H2B H 0.2856 -0.0057 0.3254 0.045 Uiso 1 1 d DR U . . .
H1B H 0.7107 0.1312 0.2248 0.045 Uiso 1 1 d DR U . . .
N3 N 0.3707(5) 0.2470(4) 0.5277(3) 0.0255(6) Uani 1 1 d . . . . .
N4 N 0.2686(6) 0.2585(5) 0.9428(4) 0.0379(6) Uani 1 1 d . U . . .
O1 O 0.6705(6) 0.1468(4) 0.3094(3) 0.0454(8) Uani 1 1 d D . . . .
O2 O 0.2294(5) 0.0810(4) 0.3391(3) 0.0430(7) Uani 1 1 d D . . . .
O3 O 0.1870(6) 0.6896(4) 0.1625(3) 0.0452(8) Uani 1 1 d . . . . .
O4 O 0.1234(5) 0.8407(4) 0.2874(3) 0.0399(7) Uani 1 1 d . . . . .
O5 O 0.7952(5) 0.0563(4) 0.0977(3) 0.0361(6) Uani 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
C1 N3 1.339(4) . ?
C1 C2 1.389(5) . ?
C1 H1 0.9300 . ?
C2 C4 1.386(5) . ?
C2 C3 1.519(4) . ?
C3 O3 1.237(5) . ?
C3 O4 1.252(5) . ?
C4 C5 1.393(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(5) . ?
C5 N1 1.418(4) . ?
C6 N3 1.339(4) . ?
C6 H6 0.9300 . ?
C7 N2 1.317(5) . ?
C7 N1 1.362(5) . ?
C7 H7 0.9300 . ?
C8 N4 1.319(5) . ?
C8 N2 1.375(5) . ?
C8 H8 0.9300 . ?
Cd1 O1 2.281(3) 2_656 ?
Cd1 O1 2.281(3) . ?
Cd1 O2 2.296(3) 2_656 ?
Cd1 O2 2.296(3) . ?
Cd1 N3 2.346(3) 2_656 ?
Cd1 N3 2.346(3) . ?
N1 N4 1.340(5) . ?
O1 H1A 1.0142 . ?
O1 H1B 0.9511 . ?
O2 H2A 0.9363 . ?
O2 H2B 0.8549 . ?
O5 H5A 0.8647 . ?
O5 H5B 0.8551 . ?

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 C1 C2 123.1(3) . . ?
N3 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C4 C2 C1 118.7(3) . . ?
C4 C2 C3 121.7(3) . . ?
C1 C2 C3 119.6(3) . . ?
O3 C3 O4 126.5(3) . . ?
O3 C3 C2 116.3(3) . . ?
O4 C3 C2 117.2(3) . . ?
C2 C4 C5 118.1(3) . . ?
C2 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 N1 119.1(3) . . ?
C4 C5 N1 121.2(3) . . ?
N3 C6 C5 121.8(3) . . ?
N3 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
N2 C7 N1 103.7(3) . . ?
N2 C7 H7 128.2 . . ?
N1 C7 H7 128.2 . . ?
N4 C8 N2 104.0(3) . . ?
N4 C8 H8 128.0 . . ?
N2 C8 H8 128.0 . . ?
O1 Cd1 O1 180.0 2_656 . ?
O1 Cd1 O2 88.12(13) 2_656 2_656 ?
O1 Cd1 O2 91.88(13) . 2_656 ?
O1 Cd1 O2 91.88(13) 2_656 . ?
O1 Cd1 O2 88.12(13) . . ?
O2 Cd1 O2 180.0 2_656 . ?
O1 Cd1 N3 87.01(11) 2_656 2_656 ?
O1 Cd1 N3 92.99(11) . 2_656 ?
O2 Cd1 N3 89.65(11) 2_656 2_656 ?
O2 Cd1 N3 90.35(11) . 2_656 ?
O1 Cd1 N3 92.99(11) 2_656 . ?
O1 Cd1 N3 87.01(11) . . ?
O2 Cd1 N3 90.35(11) 2_656 . ?
O2 Cd1 N3 89.65(11) . . ?
N3 Cd1 N3 180.0 2_656 . ?
N4 N1 C7 109.6(3) . . ?
N4 N1 C5 129.3(3) . . ?
C7 N1 C5 121.0(3) . . ?
C7 N2 C8 112.9(3) . . ?
C6 N3 C1 118.5(3) . . ?
C6 N3 Cd1 122.1(2) . . ?
C1 N3 Cd1 119.4(2) . . ?
C8 N4 N1 109.8(3) . . ?
Cd1 O1 H1A 82.7 . . ?
Cd1 O1 H1B 129.1 . . ?
H1A O1 H1B 106.8 . . ?
Cd1 O2 H2A 124.2 . . ?
Cd1 O2 H2B 87.6 . . ?
H2A O2 H2B 80.1 . . ?
H5A O5 H5B 108.4 . . ?

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
N3 C1 C2 C4 -2.4(5) . . . . ?
N3 C1 C2 C3 177.9(3) . . . . ?
C4 C2 C3 O3 -176.5(4) . . . . ?
C1 C2 C3 O3 3.2(5) . . . . ?
C4 C2 C3 O4 2.9(5) . . . . ?
C1 C2 C3 O4 -177.4(3) . . . . ?
C1 C2 C4 C5 1.5(5) . . . . ?
C3 C2 C4 C5 -178.7(3) . . . . ?
C2 C4 C5 C6 0.4(5) . . . . ?
C2 C4 C5 N1 179.9(3) . . . . ?
C4 C5 C6 N3 -1.7(5) . . . . ?
N1 C5 C6 N3 178.8(3) . . . . ?
N2 C7 N1 N4 -0.1(5) . . . . ?
N2 C7 N1 C5 178.4(3) . . . . ?
C6 C5 N1 N4 -23.3(6) . . . . ?
C4 C5 N1 N4 157.2(4) . . . . ?
C6 C5 N1 C7 158.6(4) . . . . ?
C4 C5 N1 C7 -21.0(5) . . . . ?
N1 C7 N2 C8 0.4(5) . . . . ?
N4 C8 N2 C7 -0.6(5) . . . . ?
C5 C6 N3 C1 0.9(5) . . . . ?
C5 C6 N3 Cd1 179.1(3) . . . . ?
C2 C1 N3 C6 1.1(5) . . . . ?
C2 C1 N3 Cd1 -177.1(3) . . . . ?
N2 C8 N4 N1 0.5(5) . . . . ?
C7 N1 N4 C8 -0.3(5) . . . . ?
C5 N1 N4 C8 -178.6(4) . . . . ?

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
O1 H1B O5 0.95 1.73 2.662(4) 167.2 .
O2 H2B O4 0.85 2.19 2.773(4) 125.7 1_545
O1 H1A O2 1.01 2.60 3.289(4) 125.4 2_656
O2 H2B O4 0.85 2.19 2.773(4) 125.7 1_545
O5 H5B O3 0.86 1.85 2.695(4) 171.1 2_665
O5 H5A O4 0.86 2.27 2.744(4) 114.4 1_645
C6 H6 O5 0.93 2.55 3.221(4) 129.5 2_656
C7 H7 O1 0.93 1.99 2.868(5) 156.7 2_666
C8 H8 O2 0.93 1.90 2.821(5) 169.5 1_556
C8 H8 O2 0.93 1.90 2.821(5) 169.5 1_556
C7 H7 O1 0.93 1.99 2.868(5) 156.7 2_666
C6 H6 O5 0.93 2.55 3.221(4) 129.5 2_656

_refine_diff_density_max         1.734
_refine_diff_density_min         -1.978
_refine_diff_density_rms         0.138



# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.500 227.8 4.9
_platon_squeeze_details          
; ?
;

#===END





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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1890279'
loop_
_audit_author_name
_audit_author_address
'Li Jinpeng'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-01-11 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Structure #2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 Cd N12 O4'
_chemical_formula_weight         829.12

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   7.8187(4)
_cell_length_b                   10.1384(6)
_cell_length_c                   11.6046(7)
_cell_angle_alpha                85.031(2)
_cell_angle_beta                 71.678(2)
_cell_angle_gamma                73.577(2)
_cell_volume                     837.62(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      27.84

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.716
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15530
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         27.841
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3918
_reflns_number_gt                3829
_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+0.3245P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3918
_refine_ls_number_parameters     250
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.151
_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
Cd1 Cd 0.5000 0.5000 0.5000 0.02019(7) Uani 1 2 d S . P . .
O1 O 0.2775(2) 0.53511(16) 0.38925(13) 0.0319(3) Uani 1 1 d . . . . .
O2 O 0.3743(3) 0.6034(4) 0.20022(19) 0.0974(11) Uani 1 1 d . U . . .
N1 N 0.3950(2) 0.72109(17) 0.57377(15) 0.0267(3) Uani 1 1 d . . . . .
N2 N 0.3514(2) 0.89281(17) 0.69654(15) 0.0273(3) Uani 1 1 d . . . . .
N3 N -0.2416(2) 0.55849(16) 0.33957(14) 0.0221(3) Uani 1 1 d . . . . .
N4 N -0.1460(2) 0.67132(17) 0.02155(15) 0.0256(3) Uani 1 1 d . . . . .
N5 N -0.0022(3) 0.69115(19) -0.07490(16) 0.0303(4) Uani 1 1 d . . . . .
N6 N -0.2685(3) 0.7365(3) -0.12638(19) 0.0451(5) Uani 1 1 d . . . . .
C1 C 0.4071(3) 0.7556(2) 0.67733(18) 0.0282(4) Uani 1 1 d . . . . .
H1 H 0.4497 0.6919 0.7316 0.034 Uiso 1 1 calc R U . . .
C2 C 0.3000(3) 0.9533(2) 0.59664(18) 0.0262(4) Uani 1 1 d . . . . .
C3 C 0.3264(3) 0.84519(19) 0.52060(18) 0.0248(4) Uani 1 1 d . . . . .
C4 C 0.2900(3) 0.8720(2) 0.4094(2) 0.0329(4) Uani 1 1 d . . . . .
H4 H 0.3078 0.8012 0.3574 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2263(4) 1.0085(3) 0.3797(2) 0.0392(5) Uani 1 1 d . . . . .
H5 H 0.2003 1.0294 0.3063 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2000(4) 1.1159(2) 0.4570(2) 0.0419(5) Uani 1 1 d . . . . .
H6 H 0.1569 1.2063 0.4337 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2365(3) 1.0909(2) 0.5665(2) 0.0350(5) Uani 1 1 d . . . . .
H7 H 0.2197 1.1621 0.6179 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3487(3) 0.9631(2) 0.80240(19) 0.0315(4) Uani 1 1 d . . . . .
H15A H 0.3699 1.0525 0.7776 0.038 Uiso 1 1 calc R U . . .
H15B H 0.4506 0.9103 0.8323 0.038 Uiso 1 1 calc R U . . .
C16 C 0.1673(3) 0.9822(2) 0.90401(18) 0.0261(4) Uani 1 1 d . . . . .
C17 C 0.1696(3) 0.9434(2) 1.02139(19) 0.0308(4) Uani 1 1 d . . . . .
H17 H 0.2851 0.9088 1.0350 0.037 Uiso 1 1 d R U . . .
C18 C -0.0048(3) 1.0395(2) 0.88391(19) 0.0311(4) Uani 1 1 d . . . . .
H18 H -0.0094 1.0640 0.8056 0.037 Uiso 1 1 d R U . . .
C23 C -0.2624(3) 0.5989(2) 0.23065(17) 0.0247(4) Uani 1 1 d . . . . .
H23 H -0.3762 0.6062 0.2176 0.030 Uiso 1 1 calc R U . . .
C24 C -0.0769(3) 0.5489(2) 0.35716(17) 0.0227(4) Uani 1 1 d . . . . .
H24 H -0.0622 0.5208 0.4327 0.027 Uiso 1 1 calc R U . . .
C27 C 0.0726(3) 0.57928(19) 0.26724(17) 0.0221(4) Uani 1 1 d . . . . .
C28 C 0.0509(3) 0.62064(19) 0.15407(17) 0.0234(4) Uani 1 1 d . . . . .
H28 H 0.1485 0.6412 0.0918 0.028 Uiso 1 1 calc R U . . .
C29 C -0.1179(3) 0.63041(19) 0.13628(17) 0.0218(3) Uani 1 1 d . . . . .
C31 C 0.2582(3) 0.5707(3) 0.28712(19) 0.0323(4) Uani 1 1 d . . . . .
C32 C -0.3021(3) 0.6977(3) -0.0119(2) 0.0406(5) Uani 1 1 d . . . . .
H32 H -0.4175 0.6897 0.0386 0.049 Uiso 1 1 calc R U . . .
C40 C -0.0844(3) 0.7301(2) -0.1598(2) 0.0342(5) Uani 1 1 d . . . . .
H40 H -0.0201 0.7519 -0.2379 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 N1 2.2980(17) 2_666 ?
Cd1 N1 2.2980(17) . ?
Cd1 O1 2.4043(13) 2_666 ?
Cd1 O1 2.4043(13) . ?
Cd1 N3 2.4537(15) 2_566 ?
Cd1 N3 2.4537(15) 1_655 ?
O1 C31 1.251(2) . ?
O2 C31 1.220(3) . ?
N1 C1 1.319(3) . ?
N1 C3 1.394(2) . ?
N2 C1 1.351(3) . ?
N2 C2 1.383(3) . ?
N2 C15 1.464(3) . ?
N3 C23 1.339(2) . ?
N3 C24 1.342(2) . ?
N3 Cd1 2.4536(15) 1_455 ?
N4 C32 1.345(3) . ?
N4 N5 1.362(2) . ?
N4 C29 1.425(2) . ?
N5 C40 1.314(3) . ?
N6 C32 1.318(3) . ?
N6 C40 1.351(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.396(3) . ?
C2 C7 1.396(3) . ?
C3 C4 1.395(3) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.376(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C15 C16 1.508(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.389(3) . ?
C16 C18 1.390(3) . ?
C17 C18 1.384(3) 2_577 ?
C17 H17 0.9300 . ?
C18 C17 1.384(3) 2_577 ?
C18 H18 0.9300 . ?
C23 C29 1.394(3) . ?
C23 H23 0.9300 . ?
C24 C27 1.390(3) . ?
C24 H24 0.9300 . ?
C27 C28 1.391(2) . ?
C27 C31 1.517(3) . ?
C28 C29 1.374(3) . ?
C28 H28 0.9300 . ?
C32 H32 0.9300 . ?
C40 H40 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
N1 Cd1 N1 180.0 2_666 . ?
N1 Cd1 O1 94.35(6) 2_666 2_666 ?
N1 Cd1 O1 85.65(6) . 2_666 ?
N1 Cd1 O1 85.65(6) 2_666 . ?
N1 Cd1 O1 94.35(6) . . ?
O1 Cd1 O1 180.0 2_666 . ?
N1 Cd1 N3 90.75(6) 2_666 2_566 ?
N1 Cd1 N3 89.25(6) . 2_566 ?
O1 Cd1 N3 98.97(5) 2_666 2_566 ?
O1 Cd1 N3 81.02(5) . 2_566 ?
N1 Cd1 N3 89.25(6) 2_666 1_655 ?
N1 Cd1 N3 90.75(6) . 1_655 ?
O1 Cd1 N3 81.03(5) 2_666 1_655 ?
O1 Cd1 N3 98.98(5) . 1_655 ?
N3 Cd1 N3 180.0 2_566 1_655 ?
C31 O1 Cd1 141.50(14) . . ?
C1 N1 C3 105.14(16) . . ?
C1 N1 Cd1 123.87(13) . . ?
C3 N1 Cd1 130.69(13) . . ?
C1 N2 C2 106.78(16) . . ?
C1 N2 C15 126.27(18) . . ?
C2 N2 C15 126.96(17) . . ?
C23 N3 C24 118.50(16) . . ?
C23 N3 Cd1 119.86(12) . 1_455 ?
C24 N3 Cd1 121.63(12) . 1_455 ?
C32 N4 N5 109.42(17) . . ?
C32 N4 C29 129.94(18) . . ?
N5 N4 C29 120.63(16) . . ?
C40 N5 N4 101.93(17) . . ?
C32 N6 C40 102.46(19) . . ?
N1 C1 N2 113.18(17) . . ?
N1 C1 H1 123.4 . . ?
N2 C1 H1 123.4 . . ?
N2 C2 C3 105.85(17) . . ?
N2 C2 C7 131.6(2) . . ?
C3 C2 C7 122.50(19) . . ?
N1 C3 C4 130.63(19) . . ?
N1 C3 C2 109.05(17) . . ?
C4 C3 C2 120.28(18) . . ?
C5 C4 C3 117.3(2) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 121.5(2) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 116.6(2) . . ?
C6 C7 H7 121.7 . . ?
C2 C7 H7 121.7 . . ?
N2 C15 C16 113.12(17) . . ?
N2 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N2 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C18 118.40(19) . . ?
C17 C16 C15 119.94(19) . . ?
C18 C16 C15 121.66(18) . . ?
C18 C17 C16 120.9(2) 2_577 . ?
C18 C17 H17 121.0 2_577 . ?
C16 C17 H17 118.1 . . ?
C17 C18 C16 120.68(19) 2_577 . ?
C17 C18 H18 119.6 2_577 . ?
C16 C18 H18 119.7 . . ?
N3 C23 C29 121.68(16) . . ?
N3 C23 H23 119.2 . . ?
C29 C23 H23 119.2 . . ?
N3 C24 C27 122.77(16) . . ?
N3 C24 H24 118.6 . . ?
C27 C24 H24 118.6 . . ?
C24 C27 C28 118.62(16) . . ?
C24 C27 C31 123.02(16) . . ?
C28 C27 C31 118.36(17) . . ?
C29 C28 C27 118.51(17) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C28 C29 C23 119.92(17) . . ?
C28 C29 N4 120.48(17) . . ?
C23 C29 N4 119.60(16) . . ?
O2 C31 O1 126.1(2) . . ?
O2 C31 C27 115.26(18) . . ?
O1 C31 C27 118.58(18) . . ?
N6 C32 N4 110.4(2) . . ?
N6 C32 H32 124.8 . . ?
N4 C32 H32 124.8 . . ?
N5 C40 N6 115.77(19) . . ?
N5 C40 H40 122.1 . . ?
N6 C40 H40 122.1 . . ?

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
C32 N4 N5 C40 0.7(2) . . . . ?
C29 N4 N5 C40 -178.57(18) . . . . ?
C3 N1 C1 N2 0.1(2) . . . . ?
Cd1 N1 C1 N2 174.48(13) . . . . ?
C2 N2 C1 N1 -0.5(2) . . . . ?
C15 N2 C1 N1 -179.83(18) . . . . ?
C1 N2 C2 C3 0.7(2) . . . . ?
C15 N2 C2 C3 179.98(19) . . . . ?
C1 N2 C2 C7 -178.2(2) . . . . ?
C15 N2 C2 C7 1.1(4) . . . . ?
C1 N1 C3 C4 178.2(2) . . . . ?
Cd1 N1 C3 C4 4.4(3) . . . . ?
C1 N1 C3 C2 0.3(2) . . . . ?
Cd1 N1 C3 C2 -173.48(13) . . . . ?
N2 C2 C3 N1 -0.6(2) . . . . ?
C7 C2 C3 N1 178.40(19) . . . . ?
N2 C2 C3 C4 -178.80(19) . . . . ?
C7 C2 C3 C4 0.2(3) . . . . ?
N1 C3 C4 C5 -178.2(2) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C5 C6 C7 C2 -0.3(4) . . . . ?
N2 C2 C7 C6 178.9(2) . . . . ?
C3 C2 C7 C6 0.2(3) . . . . ?
C1 N2 C15 C16 -89.3(3) . . . . ?
C2 N2 C15 C16 91.6(2) . . . . ?
N2 C15 C16 C17 129.9(2) . . . . ?
N2 C15 C16 C18 -50.7(3) . . . . ?
C18 C16 C17 C18 0.4(3) . . . 2_577 ?
C15 C16 C17 C18 179.77(19) . . . 2_577 ?
C17 C16 C18 C17 -0.4(3) . . . 2_577 ?
C15 C16 C18 C17 -179.75(19) . . . 2_577 ?
C24 N3 C23 C29 0.2(3) . . . . ?
Cd1 N3 C23 C29 -178.68(14) 1_455 . . . ?
C23 N3 C24 C27 0.0(3) . . . . ?
Cd1 N3 C24 C27 178.93(14) 1_455 . . . ?
N3 C24 C27 C28 -0.3(3) . . . . ?
N3 C24 C27 C31 179.08(19) . . . . ?
C24 C27 C28 C29 0.3(3) . . . . ?
C31 C27 C28 C29 -179.10(18) . . . . ?
C27 C28 C29 C23 -0.1(3) . . . . ?
C27 C28 C29 N4 -179.50(17) . . . . ?
N3 C23 C29 C28 -0.2(3) . . . . ?
N3 C23 C29 N4 179.22(17) . . . . ?
C32 N4 C29 C28 -174.1(2) . . . . ?
N5 N4 C29 C28 5.1(3) . . . . ?
C32 N4 C29 C23 6.5(3) . . . . ?
N5 N4 C29 C23 -174.34(18) . . . . ?
Cd1 O1 C31 O2 -0.1(5) . . . . ?
Cd1 O1 C31 C27 -178.10(14) . . . . ?
C24 C27 C31 O2 -178.5(3) . . . . ?
C28 C27 C31 O2 0.9(4) . . . . ?
C24 C27 C31 O1 -0.3(3) . . . . ?
C28 C27 C31 O1 179.1(2) . . . . ?
C40 N6 C32 N4 0.8(3) . . . . ?
N5 N4 C32 N6 -1.0(3) . . . . ?
C29 N4 C32 N6 178.2(2) . . . . ?
N4 N5 C40 N6 -0.2(3) . . . . ?
C32 N6 C40 N5 -0.4(3) . . . . ?

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
C32 H32 O2 0.93 2.35 3.228(3) 156.7 1_455
C24 H24 O1 0.93 2.36 3.044(2) 130.1 2_566
C23 H23 O2 0.93 2.03 2.958(3) 173.8 1_455
C15 H15B N6 0.97 2.55 3.501(3) 167.6 1_656
C4 H4 O2 0.93 2.66 3.588(4) 176.8 .
C4 H4 O2 0.93 2.66 3.588(4) 176.8 .
C15 H15B N6 0.97 2.55 3.501(3) 167.6 1_656
C23 H23 O2 0.93 2.03 2.958(3) 173.8 1_455
C24 H24 O1 0.93 2.36 3.044(2) 130.1 2_566
C32 H32 O2 0.93 2.35 3.228(3) 156.7 1_455

_refine_diff_density_max         0.715
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.104


####################################################################### 
# 
# 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 1890283'
loop_
_audit_author_name
_audit_author_address
'Li Jinpeng'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-01-11 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Structure #7
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H32 Cd N8 O7'
_chemical_formula_weight         753.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   10.4677(3)
_cell_length_b                   10.8554(4)
_cell_length_c                   15.6411(5)
_cell_angle_alpha                105.3270(10)
_cell_angle_beta                 104.9370(10)
_cell_angle_gamma                100.2210(10)
_cell_volume                     1597.63(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      27.45

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.745
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30705
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.263
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7307
_reflns_number_gt                6383
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+0.4311P] 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         7307
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
C1 C 0.5238(3) -0.3613(2) 0.11868(16) 0.0455(6) Uani 1 1 d . . . . .
H1 H 0.4964 -0.4530 0.0925 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6331(2) -0.17243(19) 0.21118(15) 0.0323(4) Uani 1 1 d . . . . .
H3 H 0.6945 -0.1017 0.2613 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3839(2) -0.0629(2) 0.05297(14) 0.0316(4) Uani 1 1 d . . . . .
H4 H 0.3328 -0.1483 0.0153 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4184(2) 0.1608(2) 0.08949(15) 0.0323(4) Uani 1 1 d . . . . .
H5 H 0.3909 0.2327 0.0767 0.039 Uiso 1 1 calc R U . . .
C6 C 0.53494(19) 0.18577(18) 0.16449(13) 0.0259(4) Uani 1 1 d . . . . .
C7 C 0.57674(19) 0.07934(18) 0.18342(13) 0.0266(4) Uani 1 1 d . . . . .
H7 H 0.6546 0.0921 0.2332 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6146(2) 0.32780(18) 0.22045(14) 0.0288(4) Uani 1 1 d . . . . .
C9 C 0.7175(2) 0.71170(19) 0.49683(14) 0.0322(4) Uani 1 1 d . . . . .
H9 H 0.8119 0.7483 0.5199 0.039 Uiso 1 1 calc R U . . .
C10 C 0.51425(19) 0.60683(17) 0.40357(13) 0.0249(4) Uani 1 1 d . . . . .
C11 C 0.5039(2) 0.65564(18) 0.49308(13) 0.0277(4) Uani 1 1 d . . . . .
C12 C 0.3801(2) 0.6338(2) 0.51058(16) 0.0368(5) Uani 1 1 d . . . . .
H12 H 0.3744 0.6669 0.5703 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2662(2) 0.5610(2) 0.43528(18) 0.0433(5) Uani 1 1 d . . . . .
H13 H 0.1813 0.5441 0.4442 0.052 Uiso 1 1 calc R U . . .
C14 C 0.2747(2) 0.5117(2) 0.34571(17) 0.0406(5) Uani 1 1 d . . . . .
H14 H 0.1951 0.4633 0.2963 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3977(2) 0.53264(19) 0.32845(14) 0.0328(4) Uani 1 1 d . . . . .
H15 H 0.4027 0.4984 0.2686 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6798(2) 0.7890(2) 0.65151(14) 0.0375(5) Uani 1 1 d . . . . .
H16A H 0.7734 0.7865 0.6784 0.045 Uiso 1 1 calc R U . . .
H16B H 0.6228 0.7404 0.6781 0.045 Uiso 1 1 calc R U . . .
C17 C 0.6729(2) 0.93152(19) 0.67920(13) 0.0290(4) Uani 1 1 d . . . . .
C18 C 0.5749(2) 0.9754(2) 0.62610(14) 0.0352(5) Uani 1 1 d . . . . .
H18 H 0.5102 0.9165 0.5710 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5730(2) 1.1070(2) 0.65482(15) 0.0394(5) Uani 1 1 d . . . . .
H19 H 0.5075 1.1363 0.6186 0.047 Uiso 1 1 calc R U . . .
C20 C 0.6676(2) 1.1947(2) 0.73685(15) 0.0373(5) Uani 1 1 d . . . . .
H20 H 0.6657 1.2829 0.7557 0.045 Uiso 1 1 calc R U . . .
C21 C 0.7659(2) 1.15198(19) 0.79161(13) 0.0305(4) Uani 1 1 d . . . . .
C22 C 0.7675(2) 1.02041(19) 0.76136(13) 0.0297(4) Uani 1 1 d . . . . .
H22 H 0.8337 0.9912 0.7971 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8709(2) 1.2460(2) 0.88099(14) 0.0372(5) Uani 1 1 d . . . . .
H23A H 0.8247 1.2861 0.9229 0.045 Uiso 1 1 calc R U . . .
H23B H 0.9261 1.1971 0.9114 0.045 Uiso 1 1 calc R U . . .
C24 C 1.0607(2) 1.3330(2) 0.82594(14) 0.0351(5) Uani 1 1 d . . . . .
H24 H 1.0865 1.2542 0.8129 0.042 Uiso 1 1 calc R U . . .
C25 C 0.9520(2) 1.47878(19) 0.87333(13) 0.0284(4) Uani 1 1 d . . . . .
C26 C 1.05183(19) 1.53310(19) 0.83929(13) 0.0281(4) Uani 1 1 d . . . . .
C27 C 0.8684(2) 1.5499(2) 0.90794(15) 0.0385(5) Uani 1 1 d . . . . .
H27 H 0.8020 1.5128 0.9301 0.046 Uiso 1 1 calc R U . . .
C28 C 0.8890(2) 1.6786(2) 0.90777(17) 0.0462(6) Uani 1 1 d . . . . .
H28 H 0.8353 1.7299 0.9309 0.055 Uiso 1 1 calc R U . . .
C29 C 0.9877(2) 1.7345(2) 0.87410(16) 0.0420(5) Uani 1 1 d . . . . .
H29 H 0.9979 1.8218 0.8750 0.050 Uiso 1 1 calc R U . . .
C30 C 1.0703(2) 1.6635(2) 0.83960(15) 0.0364(5) Uani 1 1 d . . . . .
H30 H 1.1361 1.7012 0.8172 0.044 Uiso 1 1 calc R U . . .
C31 C 0.9955(2) 0.7981(2) 0.40823(15) 0.0395(5) Uani 1 1 d . . . . .
C32 C 1.1381(3) 0.8862(3) 0.4627(2) 0.0595(7) Uani 1 1 d . . . . .
H32A H 1.1863 0.8999 0.4200 0.089 Uiso 1 1 calc R U . . .
H32B H 1.1862 0.8449 0.5032 0.089 Uiso 1 1 calc R U . . .
H32C H 1.1324 0.9699 0.4996 0.089 Uiso 1 1 calc R U . . .
C33 C 0.49973(19) -0.04669(18) 0.12637(13) 0.0255(4) Uani 1 1 d . . . . .
Cd1 Cd 0.75410(2) 0.59791(2) 0.29440(2) 0.02718(5) Uani 1 1 d . . . . .
H3A H 0.186(3) 0.053(3) 0.927(2) 0.074(10) Uiso 1 1 d . . . . .
H5A H 0.054(4) 0.993(4) 0.680(3) 0.089 Uiso 1 1 d . U . . .
H3B H 0.118(4) 0.027(4) 0.840(3) 0.089 Uiso 1 1 d . U . . .
H4B H 0.041(4) 0.678(4) 0.540(3) 0.089 Uiso 1 1 d . U . . .
H5B H 0.056(4) 0.866(4) 0.672(3) 0.089 Uiso 1 1 d . U . . .
N1 N 0.62854(19) -0.29799(16) 0.19932(12) 0.0347(4) Uani 1 1 d . . . . .
N2 N 0.34290(18) 0.03907(17) 0.03432(12) 0.0358(4) Uani 1 1 d . . . . .
N3 N 0.65090(17) 0.64437(16) 0.40833(11) 0.0298(4) Uani 1 1 d . . . . .
N4 N 0.63599(17) 0.72270(16) 0.55103(11) 0.0304(4) Uani 1 1 d . . . . .
N5 N 0.96055(18) 1.35032(16) 0.86369(11) 0.0314(4) Uani 1 1 d . . . . .
N6 N 1.11855(18) 1.43810(16) 0.80926(12) 0.0340(4) Uani 1 1 d . . . . .
N7 N 0.53665(17) -0.16114(15) 0.14083(11) 0.0290(3) Uani 1 1 d . . . . .
N8 N 0.4636(2) -0.28460(17) 0.07986(13) 0.0479(5) Uani 1 1 d . . . . .
O1 O 0.96528(16) 0.68265(16) 0.41351(11) 0.0445(4) Uani 1 1 d . . . . .
O2 O 0.71737(16) 0.35146(15) 0.28934(11) 0.0421(4) Uani 1 1 d . . . . .
O3 O 0.1252(3) 0.0761(2) 0.89038(16) 0.0698(6) Uani 1 1 d . . . . .
H4A H 0.1172 0.6667 0.6239 0.16(2) Uiso 1 1 d R . . . .
O4 O 0.0431(3) 0.6880(2) 0.59866(15) 0.0750(6) Uani 1 1 d . . . . .
O5 O 0.0631(4) 0.9419(3) 0.70252(17) 0.0919(9) Uani 1 1 d . . . . .
O6 O 0.91144(18) 0.83837(17) 0.35767(12) 0.0507(4) Uani 1 1 d . . . . .
O7 O 0.57260(17) 0.41556(14) 0.19247(11) 0.0427(4) 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
C1 N8 1.310(3) . ?
C1 N1 1.351(3) . ?
C1 H1 0.9300 . ?
C3 N1 1.317(2) . ?
C3 N7 1.337(3) . ?
C3 H3 0.9300 . ?
C4 N2 1.330(2) . ?
C4 C33 1.386(3) . ?
C4 H4 0.9300 . ?
C5 N2 1.338(3) . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(2) . ?
C6 C8 1.514(3) . ?
C7 C33 1.382(3) . ?
C7 H7 0.9300 . ?
C8 O2 1.242(2) . ?
C8 O7 1.250(2) . ?
C9 N3 1.313(3) . ?
C9 N4 1.348(3) . ?
C9 H9 0.9300 . ?
C10 C15 1.389(3) . ?
C10 N3 1.393(2) . ?
C10 C11 1.400(3) . ?
C11 N4 1.382(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.372(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N4 1.453(2) . ?
C16 C17 1.512(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.383(3) . ?
C17 C22 1.383(3) . ?
C18 C19 1.385(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(3) . ?
C21 C23 1.503(3) . ?
C22 H22 0.9300 . ?
C23 N5 1.467(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N6 1.315(3) . ?
C24 N5 1.347(3) . ?
C24 H24 0.9300 . ?
C25 N5 1.384(2) . ?
C25 C27 1.385(3) . ?
C25 C26 1.399(3) . ?
C26 C30 1.393(3) . ?
C26 N6 1.393(2) . ?
C27 C28 1.376(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.393(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O6 1.246(3) . ?
C31 O1 1.267(3) . ?
C31 C32 1.508(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N7 1.421(2) . ?
Cd1 N3 2.3037(16) . ?
Cd1 O1 2.3352(16) . ?
Cd1 O7 2.3463(16) . ?
Cd1 N6 2.3501(17) 2_776 ?
Cd1 N1 2.3715(17) 1_565 ?
Cd1 O6 2.6026(18) . ?
Cd1 O2 2.6113(15) . ?
N1 Cd1 2.3716(17) 1_545 ?
N6 Cd1 2.3501(16) 2_776 ?
N7 N8 1.369(2) . ?
O3 H3A 0.86(3) . ?
O3 H3B 0.80(4) . ?
O4 H4B 0.88(4) . ?
O4 H4A 0.8750 . ?
O5 H5A 0.74(4) . ?
O5 H5B 0.81(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 C1 N1 115.47(19) . . ?
N8 C1 H1 122.3 . . ?
N1 C1 H1 122.3 . . ?
N1 C3 N7 110.29(18) . . ?
N1 C3 H3 124.9 . . ?
N7 C3 H3 124.9 . . ?
N2 C4 C33 122.48(18) . . ?
N2 C4 H4 118.8 . . ?
C33 C4 H4 118.8 . . ?
N2 C5 C6 123.76(17) . . ?
N2 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C7 C6 C5 118.38(17) . . ?
C7 C6 C8 122.44(17) . . ?
C5 C6 C8 119.14(17) . . ?
C33 C7 C6 118.18(17) . . ?
C33 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
O2 C8 O7 123.63(19) . . ?
O2 C8 C6 119.68(17) . . ?
O7 C8 C6 116.68(18) . . ?
N3 C9 N4 113.50(18) . . ?
N3 C9 H9 123.2 . . ?
N4 C9 H9 123.2 . . ?
C15 C10 N3 131.00(18) . . ?
C15 C10 C11 119.94(18) . . ?
N3 C10 C11 109.06(16) . . ?
N4 C11 C12 132.00(18) . . ?
N4 C11 C10 105.57(16) . . ?
C12 C11 C10 122.43(19) . . ?
C13 C12 C11 116.6(2) . . ?
C13 C12 H12 121.7 . . ?
C11 C12 H12 121.7 . . ?
C12 C13 C14 121.7(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 121.7(2) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C10 117.63(19) . . ?
C14 C15 H15 121.2 . . ?
C10 C15 H15 121.2 . . ?
N4 C16 C17 114.11(16) . . ?
N4 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
N4 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C22 119.08(18) . . ?
C18 C17 C16 122.49(18) . . ?
C22 C17 C16 118.42(17) . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.36(19) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 118.65(19) . . ?
C22 C21 C23 119.99(19) . . ?
C20 C21 C23 121.35(19) . . ?
C17 C22 C21 121.47(19) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
N5 C23 C21 111.58(16) . . ?
N5 C23 H23A 109.3 . . ?
C21 C23 H23A 109.3 . . ?
N5 C23 H23B 109.3 . . ?
C21 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
N6 C24 N5 113.62(18) . . ?
N6 C24 H24 123.2 . . ?
N5 C24 H24 123.2 . . ?
N5 C25 C27 131.98(19) . . ?
N5 C25 C26 105.54(16) . . ?
C27 C25 C26 122.48(19) . . ?
C30 C26 N6 130.80(19) . . ?
C30 C26 C25 120.01(18) . . ?
N6 C26 C25 109.19(17) . . ?
C28 C27 C25 116.4(2) . . ?
C28 C27 H27 121.8 . . ?
C25 C27 H27 121.8 . . ?
C27 C28 C29 122.1(2) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C30 C29 C28 121.4(2) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C26 117.7(2) . . ?
C29 C30 H30 121.2 . . ?
C26 C30 H30 121.2 . . ?
O6 C31 O1 121.4(2) . . ?
O6 C31 C32 119.9(2) . . ?
O1 C31 C32 118.7(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C7 C33 C4 119.70(17) . . ?
C7 C33 N7 121.54(17) . . ?
C4 C33 N7 118.76(17) . . ?
N3 Cd1 O1 87.91(6) . . ?
N3 Cd1 O7 94.49(6) . . ?
O1 Cd1 O7 149.50(6) . . ?
N3 Cd1 N6 173.98(6) . 2_776 ?
O1 Cd1 N6 86.10(6) . 2_776 ?
O7 Cd1 N6 91.01(6) . 2_776 ?
N3 Cd1 N1 94.94(6) . 1_565 ?
O1 Cd1 N1 130.30(6) . 1_565 ?
O7 Cd1 N1 79.85(6) . 1_565 ?
N6 Cd1 N1 88.44(6) 2_776 1_565 ?
N3 Cd1 O6 91.80(6) . . ?
O1 Cd1 O6 52.36(5) . . ?
O7 Cd1 O6 157.36(5) . . ?
N6 Cd1 O6 84.02(6) 2_776 . ?
N1 Cd1 O6 77.95(6) 1_565 . ?
N3 Cd1 O2 91.22(5) . . ?
O1 Cd1 O2 97.35(5) . . ?
O7 Cd1 O2 52.26(5) . . ?
N6 Cd1 O2 90.19(5) 2_776 . ?
N1 Cd1 O2 132.07(5) 1_565 . ?
O6 Cd1 O2 149.39(5) . . ?
C3 N1 C1 102.84(17) . . ?
C3 N1 Cd1 131.57(15) . 1_545 ?
C1 N1 Cd1 125.46(13) . 1_545 ?
C4 N2 C5 117.50(17) . . ?
C9 N3 C10 105.07(16) . . ?
C9 N3 Cd1 124.10(14) . . ?
C10 N3 Cd1 130.77(12) . . ?
C9 N4 C11 106.79(16) . . ?
C9 N4 C16 126.33(18) . . ?
C11 N4 C16 126.86(18) . . ?
C24 N5 C25 106.75(16) . . ?
C24 N5 C23 124.89(17) . . ?
C25 N5 C23 128.09(17) . . ?
C24 N6 C26 104.90(17) . . ?
C24 N6 Cd1 116.12(13) . 2_776 ?
C26 N6 Cd1 135.90(13) . 2_776 ?
C3 N7 N8 109.46(16) . . ?
C3 N7 C33 130.07(17) . . ?
N8 N7 C33 120.37(16) . . ?
C1 N8 N7 101.94(18) . . ?
C31 O1 Cd1 98.82(13) . . ?
C8 O2 Cd1 85.79(12) . . ?
H3A O3 H3B 102(3) . . ?
H4B O4 H4A 104.4 . . ?
H5A O5 H5B 122(4) . . ?
C31 O6 Cd1 86.80(14) . . ?
C8 O7 Cd1 98.01(13) . . ?

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
N2 C5 C6 C7 0.5(3) . . . . ?
N2 C5 C6 C8 178.28(18) . . . . ?
C5 C6 C7 C33 0.0(3) . . . . ?
C8 C6 C7 C33 -177.79(17) . . . . ?
C7 C6 C8 O2 -4.1(3) . . . . ?
C5 C6 C8 O2 178.19(18) . . . . ?
C7 C6 C8 O7 174.73(18) . . . . ?
C5 C6 C8 O7 -3.0(3) . . . . ?
C15 C10 C11 N4 179.38(16) . . . . ?
N3 C10 C11 N4 0.1(2) . . . . ?
C15 C10 C11 C12 -0.5(3) . . . . ?
N3 C10 C11 C12 -179.85(17) . . . . ?
N4 C11 C12 C13 -179.7(2) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C14 C15 C10 -0.9(3) . . . . ?
N3 C10 C15 C14 -179.98(19) . . . . ?
C11 C10 C15 C14 0.9(3) . . . . ?
N4 C16 C17 C18 32.3(3) . . . . ?
N4 C16 C17 C22 -148.43(19) . . . . ?
C22 C17 C18 C19 0.6(3) . . . . ?
C16 C17 C18 C19 179.8(2) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C19 C20 C21 C23 179.5(2) . . . . ?
C18 C17 C22 C21 0.2(3) . . . . ?
C16 C17 C22 C21 -179.07(19) . . . . ?
C20 C21 C22 C17 -0.9(3) . . . . ?
C23 C21 C22 C17 -179.61(18) . . . . ?
C22 C21 C23 N5 115.7(2) . . . . ?
C20 C21 C23 N5 -63.0(3) . . . . ?
N5 C25 C26 C30 -179.72(18) . . . . ?
C27 C25 C26 C30 0.2(3) . . . . ?
N5 C25 C26 N6 0.3(2) . . . . ?
C27 C25 C26 N6 -179.79(18) . . . . ?
N5 C25 C27 C28 179.5(2) . . . . ?
C26 C25 C27 C28 -0.4(3) . . . . ?
C25 C27 C28 C29 0.4(3) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C28 C29 C30 C26 0.1(3) . . . . ?
N6 C26 C30 C29 179.9(2) . . . . ?
C25 C26 C30 C29 0.0(3) . . . . ?
C6 C7 C33 C4 -0.3(3) . . . . ?
C6 C7 C33 N7 179.48(17) . . . . ?
N2 C4 C33 C7 0.3(3) . . . . ?
N2 C4 C33 N7 -179.52(18) . . . . ?
N7 C3 N1 C1 -0.5(2) . . . . ?
N7 C3 N1 Cd1 -176.37(13) . . . 1_545 ?
N8 C1 N1 C3 0.1(3) . . . . ?
N8 C1 N1 Cd1 176.33(17) . . . 1_545 ?
C33 C4 N2 C5 0.1(3) . . . . ?
C6 C5 N2 C4 -0.5(3) . . . . ?
N4 C9 N3 C10 -0.5(2) . . . . ?
N4 C9 N3 Cd1 -177.92(12) . . . . ?
C15 C10 N3 C9 -179.0(2) . . . . ?
C11 C10 N3 C9 0.2(2) . . . . ?
C15 C10 N3 Cd1 -1.8(3) . . . . ?
C11 C10 N3 Cd1 177.45(12) . . . . ?
N3 C9 N4 C11 0.5(2) . . . . ?
N3 C9 N4 C16 178.83(17) . . . . ?
C12 C11 N4 C9 179.6(2) . . . . ?
C10 C11 N4 C9 -0.3(2) . . . . ?
C12 C11 N4 C16 1.3(3) . . . . ?
C10 C11 N4 C16 -178.62(17) . . . . ?
C17 C16 N4 C9 94.1(2) . . . . ?
C17 C16 N4 C11 -87.9(3) . . . . ?
N6 C24 N5 C25 -0.4(2) . . . . ?
N6 C24 N5 C23 173.96(18) . . . . ?
C27 C25 N5 C24 -179.9(2) . . . . ?
C26 C25 N5 C24 0.0(2) . . . . ?
C27 C25 N5 C23 6.0(3) . . . . ?
C26 C25 N5 C23 -174.09(18) . . . . ?
C21 C23 N5 C24 -74.0(3) . . . . ?
C21 C23 N5 C25 99.1(2) . . . . ?
N5 C24 N6 C26 0.6(2) . . . . ?
N5 C24 N6 Cd1 -162.78(14) . . . 2_776 ?
C30 C26 N6 C24 179.5(2) . . . . ?
C25 C26 N6 C24 -0.5(2) . . . . ?
C30 C26 N6 Cd1 -22.2(3) . . . 2_776 ?
C25 C26 N6 Cd1 157.76(15) . . . 2_776 ?
N1 C3 N7 N8 0.7(2) . . . . ?
N1 C3 N7 C33 176.90(18) . . . . ?
C7 C33 N7 C3 8.2(3) . . . . ?
C4 C33 N7 C3 -172.0(2) . . . . ?
C7 C33 N7 N8 -175.91(19) . . . . ?
C4 C33 N7 N8 3.9(3) . . . . ?
N1 C1 N8 N7 0.3(3) . . . . ?
C3 N7 N8 C1 -0.6(2) . . . . ?
C33 N7 N8 C1 -177.22(19) . . . . ?
O6 C31 O1 Cd1 8.3(2) . . . . ?
C32 C31 O1 Cd1 -170.04(18) . . . . ?
O7 C8 O2 Cd1 -5.4(2) . . . . ?
C6 C8 O2 Cd1 173.28(16) . . . . ?
O1 C31 O6 Cd1 -7.4(2) . . . . ?
C32 C31 O6 Cd1 171.0(2) . . . . ?
O2 C8 O7 Cd1 6.1(2) . . . . ?
C6 C8 O7 Cd1 -172.66(13) . . . . ?

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
O4 H4B O1 0.88(4) 1.96(4) 2.781(3) 154(3) 1_455
O5 H5B O4 0.81(4) 1.93(4) 2.744(3) 178(4) .
O5 H5A O6 0.74(4) 2.07(4) 2.782(3) 162(4) 2_676
O3 H3B O5 0.80(4) 1.98(4) 2.756(3) 162(4) 1_545
O3 H3A N2 0.86(3) 2.08(3) 2.930(3) 168(3) 1_556
C30 H30 O2 0.93 2.57 3.362(3) 143.8 2_776
C24 H24 O3 0.93 2.58 3.325(3) 137.9 1_665
C24 H24 O6 0.93 2.60 3.097(3) 114.2 2_776
C12 H12 O2 0.93 2.65 3.507(3) 153.3 2_666
C9 H9 O1 0.93 2.65 3.215(3) 120.0 .
C3 H3 O5 0.93 2.64 3.373(4) 136.7 2_666
C1 H1 O7 0.93 2.46 3.013(3) 118.1 1_545
C15 H15 O7 0.93 2.55 3.301(3) 138.5 .

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.060


####################################################################### 
# 
# 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 1890282'
loop_
_audit_author_name
_audit_author_address
'Li Jinpeng'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-01-11 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Structure #6
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 Cd N12 O5'
_chemical_formula_weight         747.03

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.3531(6)
_cell_length_b                   9.3697(3)
_cell_length_c                   20.8123(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.3600(10)
_cell_angle_gamma                90
_cell_volume                     2975.51(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9427
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.51

_exptl_crystal_description       Block
_exptl_crystal_colour            Clolorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.798
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37452
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.791
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3416
_reflns_number_gt                2865
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+3.2274P] 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         3416
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0604
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_restrained_S_all      0.855
_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
C1 C 0.60744(12) 0.0821(2) 0.86824(8) 0.0389(4) Uani 1 1 d . . . . .
H1 H 0.5579 0.0599 0.8402 0.047 Uiso 1 1 calc R U . . .
C2 C 0.70950(11) 0.15602(19) 0.78763(8) 0.0331(3) Uani 1 1 d . . . . .
C3 C 0.69706(11) 0.12854(18) 0.67355(8) 0.0338(3) Uani 1 1 d . . . . .
C4 C 0.46809(12) 0.3173(2) 0.43536(8) 0.0383(4) Uani 1 1 d . . . . .
H4 H 0.4094 0.2967 0.4228 0.046 Uiso 1 1 calc R U . . .
C6 C 0.77192(13) 0.2121(2) 0.67434(9) 0.0411(4) Uani 1 1 d . . . . .
H6 H 0.7940 0.2296 0.6352 0.049 Uiso 1 1 calc R U . . .
C7 C 0.66410(11) 0.10104(18) 0.73172(8) 0.0330(3) Uani 1 1 d . . . . .
H7 H 0.6133 0.0476 0.7332 0.040 Uiso 1 1 calc R U . . .
C8 C 0.78269(13) 0.2409(2) 0.78360(9) 0.0415(4) Uani 1 1 d . . . . .
H8 H 0.8110 0.2799 0.8214 0.050 Uiso 1 1 calc R U . . .
C9 C 0.65576(12) 0.0641(2) 0.60964(8) 0.0402(4) Uani 1 1 d . . . . .
C10 C 0.60190(13) 0.3000(2) 0.47572(9) 0.0466(5) Uani 1 1 d . . . . .
H10 H 0.6538 0.2638 0.4968 0.056 Uiso 1 1 calc R U . . .
C12 C 0.48442(14) 0.5574(2) 0.31518(9) 0.0424(4) Uani 1 1 d . . . . .
C13 C 0.43098(16) 0.5584(3) 0.20202(11) 0.0545(5) Uani 1 1 d . . . . .
H13 H 0.3837 0.5599 0.1700 0.065 Uiso 1 1 calc R U . . .
C14 C 0.41610(16) 0.5571(3) 0.26677(11) 0.0535(5) Uani 1 1 d . . . . .
H14 H 0.3588 0.5560 0.2774 0.064 Uiso 1 1 calc R U . . .
C15 C 0.46644(17) 0.5606(2) 0.38502(10) 0.0514(5) Uani 1 1 d . . . . .
H15A H 0.4885 0.6495 0.4044 0.062 Uiso 1 1 calc R U . . .
H15B H 0.4036 0.5583 0.3868 0.062 Uiso 1 1 calc R U . . .
C16 C 0.69445(16) 0.1155(3) 0.95035(10) 0.0752(9) Uani 1 1 d . . . . .
H16 H 0.7170 0.1209 0.9936 0.090 Uiso 1 1 calc R U . . .
Cd1 Cd 0.5000 0.0000 0.5000 0.03381(6) Uani 1 2 d S . P . .
H2 H 0.456(2) 0.815(4) 0.7379(17) 0.112(12) Uiso 1 1 d . . . . .
N1 N 0.61251(10) 0.07318(19) 0.93172(7) 0.0417(4) Uani 1 1 d . . . . .
N2 N 0.68305(10) 0.12722(17) 0.84988(7) 0.0375(3) Uani 1 1 d . . . . .
N3 N 0.81400(11) 0.26885(19) 0.72771(8) 0.0466(4) Uani 1 1 d . . . . .
N4 N 0.52320(10) 0.22885(17) 0.46762(7) 0.0382(3) Uani 1 1 d . . . . .
N5 N 0.50688(11) 0.44091(18) 0.42282(7) 0.0399(3) Uani 1 1 d . . . . .
N6 N 0.74094(13) 0.1490(3) 0.90313(8) 0.0827(8) Uani 1 1 d . . . . .
C17 C 0.59242(15) 0.4302(3) 0.44848(10) 0.0507(5) Uani 1 1 d . . . . .
O1 O 0.57796(10) 0.0465(2) 0.60215(7) 0.0627(4) Uani 1 1 d . . . . .
O2 O 0.5000 0.8712(3) 0.7500 0.0744(8) Uani 1 2 d S T P . .
O3 O 0.7060(2) 0.0612(6) 0.56557(17) 0.0787(13) Uani 0.700(7) 1 d . . P A 1
O3A O 0.7079(5) -0.0211(14) 0.5870(4) 0.0787(13) Uani 0.300(7) 1 d . . P A 2
H17 H 0.632(2) 0.502(3) 0.4444(16) 0.078(10) Uiso 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
C1 N1 1.317(2) . ?
C1 N2 1.331(2) . ?
C1 H1 0.9300 . ?
C2 C8 1.387(2) . ?
C2 C7 1.388(2) . ?
C2 N2 1.426(2) . ?
C3 C7 1.387(2) . ?
C3 C6 1.389(2) . ?
C3 C9 1.533(2) . ?
C4 N4 1.314(2) . ?
C4 N5 1.341(2) . ?
C4 H4 0.9300 . ?
C6 N3 1.332(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N3 1.333(2) . ?
C8 H8 0.9300 . ?
C9 O1 1.199(2) . ?
C9 O3 1.262(4) . ?
C9 O3A 1.259(9) . ?
C10 C17 1.346(3) . ?
C10 N4 1.374(3) . ?
C10 H10 0.9300 . ?
C12 C14 1.372(3) . ?
C12 C13 1.385(3) 2_655 ?
C12 C15 1.510(2) . ?
C13 C12 1.385(3) 2_655 ?
C13 C14 1.392(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N5 1.468(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N6 1.315(3) . ?
C16 N1 1.335(3) . ?
C16 H16 0.9300 . ?
Cd1 N4 2.2874(16) . ?
Cd1 N4 2.2875(16) 5_656 ?
Cd1 O1 2.3621(14) . ?
Cd1 O1 2.3621(14) 5_656 ?
Cd1 N1 2.4531(15) 6 ?
Cd1 N1 2.4531(15) 2_656 ?
N1 Cd1 2.4531(15) 2_656 ?
N2 N6 1.357(2) . ?
N5 C17 1.366(3) . ?
C17 H17 0.92(3) . ?
O2 H2 0.88(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 110.57(15) . . ?
N1 C1 H1 124.7 . . ?
N2 C1 H1 124.7 . . ?
C8 C2 C7 119.82(15) . . ?
C8 C2 N2 118.54(15) . . ?
C7 C2 N2 121.64(15) . . ?
C7 C3 C6 118.40(15) . . ?
C7 C3 C9 121.90(16) . . ?
C6 C3 C9 119.63(15) . . ?
N4 C4 N5 111.67(17) . . ?
N4 C4 H4 124.2 . . ?
N5 C4 H4 124.2 . . ?
N3 C6 C3 123.98(16) . . ?
N3 C6 H6 118.0 . . ?
C3 C6 H6 118.0 . . ?
C3 C7 C2 117.71(15) . . ?
C3 C7 H7 121.1 . . ?
C2 C7 H7 121.1 . . ?
N3 C8 C2 122.57(16) . . ?
N3 C8 H8 118.7 . . ?
C2 C8 H8 118.7 . . ?
O1 C9 O3 125.6(2) . . ?
O1 C9 O3A 122.0(5) . . ?
O1 C9 C3 118.52(16) . . ?
O3 C9 C3 114.3(2) . . ?
O3A C9 C3 110.8(4) . . ?
C17 C10 N4 109.60(18) . . ?
C17 C10 H10 125.2 . . ?
N4 C10 H10 125.2 . . ?
C14 C12 C13 118.24(18) . 2_655 ?
C14 C12 C15 120.04(19) . . ?
C13 C12 C15 121.7(2) 2_655 . ?
C12 C13 C14 120.6(2) 2_655 . ?
C12 C13 H13 119.7 2_655 . ?
C14 C13 H13 119.7 . . ?
C12 C14 C13 121.1(2) . . ?
C12 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
N5 C15 C12 112.93(16) . . ?
N5 C15 H15A 109.0 . . ?
C12 C15 H15A 109.0 . . ?
N5 C15 H15B 109.0 . . ?
C12 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N6 C16 N1 115.21(18) . . ?
N6 C16 H16 122.4 . . ?
N1 C16 H16 122.4 . . ?
N4 Cd1 N4 180.0 . 5_656 ?
N4 Cd1 O1 90.70(6) . . ?
N4 Cd1 O1 89.30(6) 5_656 . ?
N4 Cd1 O1 89.30(6) . 5_656 ?
N4 Cd1 O1 90.70(6) 5_656 5_656 ?
O1 Cd1 O1 180.0 . 5_656 ?
N4 Cd1 N1 87.06(6) . 6 ?
N4 Cd1 N1 92.94(6) 5_656 6 ?
O1 Cd1 N1 104.71(5) . 6 ?
O1 Cd1 N1 75.29(5) 5_656 6 ?
N4 Cd1 N1 92.94(6) . 2_656 ?
N4 Cd1 N1 87.06(6) 5_656 2_656 ?
O1 Cd1 N1 75.29(5) . 2_656 ?
O1 Cd1 N1 104.71(5) 5_656 2_656 ?
N1 Cd1 N1 180.0 6 2_656 ?
C1 N1 C16 102.80(15) . . ?
C1 N1 Cd1 129.16(12) . 2_656 ?
C16 N1 Cd1 128.04(13) . 2_656 ?
C1 N2 N6 109.07(14) . . ?
C1 N2 C2 131.78(15) . . ?
N6 N2 C2 119.14(14) . . ?
C6 N3 C8 117.44(15) . . ?
C4 N4 C10 105.32(16) . . ?
C4 N4 Cd1 128.99(13) . . ?
C10 N4 Cd1 125.61(13) . . ?
C4 N5 C17 106.81(17) . . ?
C4 N5 C15 126.41(18) . . ?
C17 N5 C15 126.66(19) . . ?
C16 N6 N2 102.34(16) . . ?
C10 C17 N5 106.59(19) . . ?
C10 C17 H17 132(2) . . ?
N5 C17 H17 122(2) . . ?
C9 O1 Cd1 122.73(13) . . ?

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
C7 C3 C6 N3 -0.5(3) . . . . ?
C9 C3 C6 N3 -177.81(19) . . . . ?
C6 C3 C7 C2 -1.6(3) . . . . ?
C9 C3 C7 C2 175.60(17) . . . . ?
C8 C2 C7 C3 3.0(3) . . . . ?
N2 C2 C7 C3 -176.79(16) . . . . ?
C7 C2 C8 N3 -2.4(3) . . . . ?
N2 C2 C8 N3 177.39(18) . . . . ?
C7 C3 C9 O1 33.9(3) . . . . ?
C6 C3 C9 O1 -148.9(2) . . . . ?
C7 C3 C9 O3 -159.3(3) . . . . ?
C6 C3 C9 O3 17.8(4) . . . . ?
C7 C3 C9 O3A -114.5(6) . . . . ?
C6 C3 C9 O3A 62.7(6) . . . . ?
C13 C12 C14 C13 -0.3(3) 2_655 . . . ?
C15 C12 C14 C13 178.1(2) . . . . ?
C12 C13 C14 C12 1.2(3) 2_655 . . . ?
C14 C12 C15 N5 123.6(2) . . . . ?
C13 C12 C15 N5 -58.1(3) 2_655 . . . ?
N2 C1 N1 C16 0.2(3) . . . . ?
N2 C1 N1 Cd1 179.59(13) . . . 2_656 ?
N6 C16 N1 C1 -0.5(4) . . . . ?
N6 C16 N1 Cd1 -179.9(2) . . . 2_656 ?
N1 C1 N2 N6 0.1(3) . . . . ?
N1 C1 N2 C2 -178.71(19) . . . . ?
C8 C2 N2 C1 161.1(2) . . . . ?
C7 C2 N2 C1 -19.1(3) . . . . ?
C8 C2 N2 N6 -17.6(3) . . . . ?
C7 C2 N2 N6 162.2(2) . . . . ?
C3 C6 N3 C8 1.2(3) . . . . ?
C2 C8 N3 C6 0.3(3) . . . . ?
N5 C4 N4 C10 -0.4(2) . . . . ?
N5 C4 N4 Cd1 -177.31(11) . . . . ?
C17 C10 N4 C4 0.3(2) . . . . ?
C17 C10 N4 Cd1 177.37(13) . . . . ?
N4 C4 N5 C17 0.3(2) . . . . ?
N4 C4 N5 C15 176.62(16) . . . . ?
C12 C15 N5 C4 -95.5(2) . . . . ?
C12 C15 N5 C17 80.0(3) . . . . ?
N1 C16 N6 N2 0.6(4) . . . . ?
C1 N2 N6 C16 -0.4(3) . . . . ?
C2 N2 N6 C16 178.6(2) . . . . ?
N4 C10 C17 N5 -0.1(2) . . . . ?
C4 N5 C17 C10 -0.1(2) . . . . ?
C15 N5 C17 C10 -176.37(17) . . . . ?
O3 C9 O1 Cd1 0.3(5) . . . . ?
O3A C9 O1 Cd1 -49.8(7) . . . . ?
C3 C9 O1 Cd1 165.46(13) . . . . ?

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
C17 H17 O3A 0.92(3) 2.62(3) 3.342(9) 136(2) 7_656
C17 H17 O3 0.92(3) 2.59(3) 3.142(4) 119(2) 7_656
O2 H2 N3 0.88(3) 2.21(3) 2.9995(18) 151(3) 3_455
C16 H16 O3A 0.93 2.18 2.964(7) 142.0 6_556
C16 H16 O3 0.93 2.29 2.904(4) 123.1 6_556
C10 H10 O3 0.93 2.46 3.224(6) 139.8 .
C7 H7 O2 0.93 2.45 3.368(2) 168.0 1_545
C1 H1 O2 0.93 2.66 3.432(2) 141.1 1_545
C1 H1 O1 0.93 2.52 2.997(2) 112.0 2_656
C17 H17 O3A 0.92(3) 2.62(3) 3.342(9) 136(2) 7_656
C17 H17 O3 0.92(3) 2.59(3) 3.142(4) 119(2) 7_656
C16 H16 O3A 0.93 2.18 2.964(7) 142.0 6_556
C16 H16 O3 0.93 2.29 2.904(4) 123.1 6_556
C10 H10 O3 0.93 2.46 3.224(6) 139.8 .
C1 H1 O1 0.93 2.52 2.997(2) 112.0 2_656
C10 H10 O3 0.93 2.46 3.224(6) 139.8 .
C16 H16 O3 0.93 2.29 2.904(4) 123.1 6_556
C16 H16 O3A 0.93 2.18 2.964(7) 142.0 6_556

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.047


####################################################################### 
# 
# 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 1890281'
loop_
_audit_author_name
_audit_author_address
'Li Jinpeng'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-01-11 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Structure #4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H12 Cd N8 O5'
_chemical_formula_weight         508.74

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/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                   7.8845(16)
_cell_length_b                   13.283(3)
_cell_length_c                   16.761(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.25(3)
_cell_angle_gamma                90
_cell_volume                     1754.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9534
_cell_measurement_theta_min      3.43
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.298
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.781
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11416
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.875
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3086
_reflns_number_gt                2912
_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 XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+5.7370P] 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         3086
_refine_ls_number_parameters     261
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0847
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.066
_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
C1 C 0.5794(5) 0.4928(3) 0.8411(2) 0.0297(9) Uani 1 1 d . . . . .
C2 C 0.6358(5) 0.5563(3) 0.9020(2) 0.0286(9) Uani 1 1 d . . . . .
H2 H 0.6215 0.6256 0.8976 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7140(5) 0.5148(3) 0.9699(2) 0.0302(9) Uani 1 1 d . . . . .
C5 C 0.4871(5) 0.5354(3) 0.7686(2) 0.0320(9) Uani 1 1 d . . . . .
C6 C 0.6077(7) 0.3907(3) 0.8502(3) 0.0434(11) Uani 1 1 d . . . . .
H6 H 0.5696 0.3481 0.8093 0.052 Uiso 1 1 calc R U . . .
C8 C 0.7389(7) 0.4119(4) 0.9734(3) 0.0476(12) Uani 1 1 d . . . . .
H8 H 0.7942 0.3846 1.0184 0.057 Uiso 1 1 calc R U . . .
C9 C 0.9687(5) 0.5793(3) 0.5770(2) 0.02815(12) Uani 1 1 d . . . . .
C10 C 0.4758(5) 0.6457(3) 0.4849(2) 0.0289(9) Uani 1 1 d . . . . .
H10 H 0.3669 0.6603 0.4650 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6123(5) 0.6716(3) 0.4402(2) 0.0254(8) Uani 1 1 d . . . . .
C12 C 0.7749(5) 0.6477(3) 0.4674(2) 0.0286(9) Uani 1 1 d . . . . .
H12 H 0.8684 0.6647 0.4380 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7947(5) 0.5977(3) 0.5395(2) 0.0264(8) Uani 1 1 d . . . . .
C14 C 0.6523(5) 0.5761(3) 0.5821(2) 0.0287(9) Uani 1 1 d . . . . .
H14 H 0.6668 0.5436 0.6310 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4678(6) 0.8267(4) 0.2865(3) 0.0436(11) Uani 1 1 d . . . . .
H15 H 0.3871 0.8672 0.2603 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6976(5) 0.7547(3) 0.3144(2) 0.0326(9) Uani 1 1 d . . . . .
H16 H 0.8090 0.7319 0.3140 0.039 Uiso 1 1 calc R U . . .
C17 C 0.8847(7) 0.6205(4) 1.1430(3) 0.0513(13) Uani 1 1 d . . . . .
H17 H 0.9477 0.6194 1.1911 0.062 Uiso 1 1 calc R U . . .
C18 C 0.7320(6) 0.6730(3) 1.0480(3) 0.0378(10) Uani 1 1 d . . . . .
H18 H 0.6650 0.7130 1.0139 0.045 Uiso 1 1 calc R U . . .
Cd1 Cd 0.28090(4) 0.61840(2) 0.65309(2) 0.02815(12) Uani 1 1 d . U . . .
H1W H 0.916(8) 0.3937(9) 0.664(4) 0.08(2) Uiso 1 1 d D . . . .
H1WA H 0.822(4) 0.307(4) 0.673(5) 0.13(3) Uiso 1 1 d D . . . .
N1 N 0.4947(4) 0.6001(3) 0.5561(2) 0.0300(8) Uani 1 1 d . . . . .
N2 N 0.6271(4) 0.8164(3) 0.2606(2) 0.0331(8) Uani 1 1 d . . . . .
N3 N 0.4351(5) 0.7758(3) 0.3510(2) 0.0471(10) Uani 1 1 d . . . . .
N4 N 0.5867(4) 0.7298(3) 0.36933(19) 0.0272(7) Uani 1 1 d . . . . .
N5 N 0.7678(5) 0.5768(3) 1.0350(2) 0.0344(8) Uani 1 1 d . . . . .
N6 N 0.8679(6) 0.5405(3) 1.0969(2) 0.0531(11) Uani 1 1 d . . . . .
N7 N 0.8043(5) 0.7041(3) 1.1158(2) 0.0405(9) Uani 1 1 d . . . . .
N8 N 0.6866(7) 0.3497(3) 0.9144(3) 0.0575(12) Uani 1 1 d . . . . .
O3 O 0.5034(4) 0.6278(2) 0.75515(17) 0.0377(7) Uani 1 1 d . . . . .
O4 O 0.3972(4) 0.4782(2) 0.72456(17) 0.0407(7) Uani 1 1 d . U . . .
O5 O 0.9840(3) 0.5301(2) 0.64028(15) 0.02815(12) Uani 1 1 d . . . . .
O6 O 1.0914(3) 0.6200(2) 0.54388(15) 0.02815(12) Uani 1 1 d . . . . .
O7 O 0.9195(6) 0.3297(4) 0.6626(4) 0.0912(17) Uani 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
C1 C2 1.384(6) . ?
C1 C6 1.382(6) . ?
C1 C5 1.503(5) . ?
C2 C3 1.387(5) . ?
C2 H2 0.9300 . ?
C3 C8 1.382(6) . ?
C3 N5 1.419(5) . ?
C5 O3 1.256(5) . ?
C5 O4 1.257(5) . ?
C6 N8 1.338(6) . ?
C6 H6 0.9300 . ?
C8 N8 1.341(6) . ?
C8 H8 0.9300 . ?
C9 O5 1.246(5) . ?
C9 O6 1.257(5) . ?
C9 C13 1.507(5) . ?
C10 N1 1.340(5) . ?
C10 C11 1.379(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(5) . ?
C11 N4 1.424(5) . ?
C12 C13 1.382(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(6) . ?
C14 N1 1.339(5) . ?
C14 H14 0.9300 . ?
C15 N3 1.310(6) . ?
C15 N2 1.351(6) . ?
C15 H15 0.9300 . ?
C16 N2 1.325(5) . ?
C16 N4 1.336(5) . ?
C16 H16 0.9300 . ?
C17 N6 1.316(6) . ?
C17 N7 1.350(6) . ?
C17 H17 0.9300 . ?
C18 N7 1.318(6) . ?
C18 N5 1.328(6) . ?
C18 H18 0.9300 . ?
Cd1 O6 2.317(3) 1_455 ?
Cd1 N2 2.375(3) 4_576 ?
Cd1 O4 2.378(3) . ?
Cd1 N1 2.400(3) . ?
Cd1 O3 2.405(3) . ?
Cd1 N7 2.448(4) 4_575 ?
Cd1 O5 2.619(3) 1_455 ?
N2 Cd1 2.375(3) 4_675 ?
N3 N4 1.367(5) . ?
N5 N6 1.367(5) . ?
N7 Cd1 2.448(4) 4_676 ?
O5 Cd1 2.619(3) 1_655 ?
O6 Cd1 2.317(3) 1_655 ?
O7 H1W 0.851(10) . ?
O7 H1WA 0.850(10) . ?

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
C2 C1 C6 118.1(4) . . ?
C2 C1 C5 120.0(4) . . ?
C6 C1 C5 121.9(4) . . ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C8 C3 C2 119.1(4) . . ?
C8 C3 N5 120.3(4) . . ?
C2 C3 N5 120.6(4) . . ?
O3 C5 O4 123.0(4) . . ?
O3 C5 C1 117.6(4) . . ?
O4 C5 C1 119.5(4) . . ?
N8 C6 C1 123.8(4) . . ?
N8 C6 H6 118.1 . . ?
C1 C6 H6 118.1 . . ?
N8 C8 C3 122.6(4) . . ?
N8 C8 H8 118.7 . . ?
C3 C8 H8 118.7 . . ?
O5 C9 O6 123.4(4) . . ?
O5 C9 C13 119.8(4) . . ?
O6 C9 C13 116.7(3) . . ?
N1 C10 C11 122.3(4) . . ?
N1 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 N4 120.1(3) . . ?
C12 C11 N4 120.0(3) . . ?
C13 C12 C11 118.1(4) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 C14 119.0(4) . . ?
C12 C13 C9 120.9(4) . . ?
C14 C13 C9 119.6(4) . . ?
N1 C14 C13 123.0(4) . . ?
N1 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
N3 C15 N2 115.4(4) . . ?
N3 C15 H15 122.3 . . ?
N2 C15 H15 122.3 . . ?
N2 C16 N4 110.7(4) . . ?
N2 C16 H16 124.6 . . ?
N4 C16 H16 124.6 . . ?
N6 C17 N7 115.5(4) . . ?
N6 C17 H17 122.2 . . ?
N7 C17 H17 122.2 . . ?
N7 C18 N5 110.8(4) . . ?
N7 C18 H18 124.6 . . ?
N5 C18 H18 124.6 . . ?
O6 Cd1 N2 105.27(11) 1_455 4_576 ?
O6 Cd1 O4 128.97(10) 1_455 . ?
N2 Cd1 O4 95.83(12) 4_576 . ?
O6 Cd1 N1 85.07(10) 1_455 . ?
N2 Cd1 N1 160.78(12) 4_576 . ?
O4 Cd1 N1 89.70(11) . . ?
O6 Cd1 O3 172.39(10) 1_455 . ?
N2 Cd1 O3 79.70(11) 4_576 . ?
O4 Cd1 O3 55.01(10) . . ?
N1 Cd1 O3 88.57(11) . . ?
O6 Cd1 N7 80.93(11) 1_455 4_575 ?
N2 Cd1 N7 83.57(12) 4_576 4_575 ?
O4 Cd1 N7 148.34(12) . 4_575 ?
N1 Cd1 N7 82.12(12) . 4_575 ?
O3 Cd1 N7 94.08(11) . 4_575 ?
O6 Cd1 O5 52.61(9) 1_455 1_455 ?
N2 Cd1 O5 75.17(10) 4_576 1_455 ?
O4 Cd1 O5 90.94(10) . 1_455 ?
N1 Cd1 O5 123.25(10) . 1_455 ?
O3 Cd1 O5 134.93(10) . 1_455 ?
N7 Cd1 O5 119.09(11) 4_575 1_455 ?
C14 N1 C10 117.8(3) . . ?
C14 N1 Cd1 118.1(3) . . ?
C10 N1 Cd1 120.0(3) . . ?
C16 N2 C15 102.4(3) . . ?
C16 N2 Cd1 121.9(3) . 4_675 ?
C15 N2 Cd1 135.7(3) . 4_675 ?
C15 N3 N4 102.5(3) . . ?
C16 N4 N3 109.0(3) . . ?
C16 N4 C11 129.3(3) . . ?
N3 N4 C11 121.6(3) . . ?
C18 N5 N6 109.6(4) . . ?
C18 N5 C3 128.8(4) . . ?
N6 N5 C3 121.7(4) . . ?
C17 N6 N5 101.7(4) . . ?
C18 N7 C17 102.4(4) . . ?
C18 N7 Cd1 119.2(3) . 4_676 ?
C17 N7 Cd1 138.2(3) . 4_676 ?
C6 N8 C8 117.5(4) . . ?
C5 O3 Cd1 90.0(2) . . ?
C5 O4 Cd1 91.2(3) . . ?
C9 O5 Cd1 83.8(2) . 1_655 ?
C9 O6 Cd1 97.5(2) . 1_655 ?
H1W O7 H1WA 108(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.5(6) . . . . ?
C5 C1 C2 C3 177.2(4) . . . . ?
C1 C2 C3 C8 2.4(6) . . . . ?
C1 C2 C3 N5 -177.6(4) . . . . ?
C2 C1 C5 O3 18.9(6) . . . . ?
C6 C1 C5 O3 -162.5(4) . . . . ?
C2 C1 C5 O4 -160.7(4) . . . . ?
C6 C1 C5 O4 17.9(6) . . . . ?
C2 C1 C6 N8 -0.1(8) . . . . ?
C5 C1 C6 N8 -178.8(5) . . . . ?
C2 C3 C8 N8 -1.7(8) . . . . ?
N5 C3 C8 N8 178.2(5) . . . . ?
N1 C10 C11 C12 2.1(6) . . . . ?
N1 C10 C11 N4 -173.0(4) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
N4 C11 C12 C13 175.2(4) . . . . ?
C11 C12 C13 C14 -1.6(6) . . . . ?
C11 C12 C13 C9 -173.3(4) . . . . ?
O5 C9 C13 C12 -176.8(4) . . . . ?
O6 C9 C13 C12 6.8(6) . . . . ?
O5 C9 C13 C14 11.6(6) . . . . ?
O6 C9 C13 C14 -164.7(4) . . . . ?
C12 C13 C14 N1 1.2(6) . . . . ?
C9 C13 C14 N1 172.9(4) . . . . ?
C13 C14 N1 C10 1.0(6) . . . . ?
C13 C14 N1 Cd1 -156.4(3) . . . . ?
C11 C10 N1 C14 -2.6(6) . . . . ?
C11 C10 N1 Cd1 154.3(3) . . . . ?
N4 C16 N2 C15 -0.1(5) . . . . ?
N4 C16 N2 Cd1 179.0(3) . . . 4_675 ?
N3 C15 N2 C16 -0.6(6) . . . . ?
N3 C15 N2 Cd1 -179.5(3) . . . 4_675 ?
N2 C15 N3 N4 1.0(6) . . . . ?
N2 C16 N4 N3 0.7(5) . . . . ?
N2 C16 N4 C11 -175.1(4) . . . . ?
C15 N3 N4 C16 -1.0(5) . . . . ?
C15 N3 N4 C11 175.2(4) . . . . ?
C10 C11 N4 C16 -173.2(4) . . . . ?
C12 C11 N4 C16 11.7(6) . . . . ?
C10 C11 N4 N3 11.5(6) . . . . ?
C12 C11 N4 N3 -163.6(4) . . . . ?
N7 C18 N5 N6 0.4(5) . . . . ?
N7 C18 N5 C3 179.3(4) . . . . ?
C8 C3 N5 C18 -168.4(5) . . . . ?
C2 C3 N5 C18 11.6(7) . . . . ?
C8 C3 N5 N6 10.3(7) . . . . ?
C2 C3 N5 N6 -169.7(4) . . . . ?
N7 C17 N6 N5 0.0(6) . . . . ?
C18 N5 N6 C17 -0.2(5) . . . . ?
C3 N5 N6 C17 -179.2(4) . . . . ?
N5 C18 N7 C17 -0.4(5) . . . . ?
N5 C18 N7 Cd1 175.6(3) . . . 4_676 ?
N6 C17 N7 C18 0.3(6) . . . . ?
N6 C17 N7 Cd1 -174.4(4) . . . 4_676 ?
C1 C6 N8 C8 0.8(8) . . . . ?
C3 C8 N8 C6 0.1(9) . . . . ?
O4 C5 O3 Cd1 9.6(4) . . . . ?
C1 C5 O3 Cd1 -169.9(3) . . . . ?
O3 C5 O4 Cd1 -9.7(4) . . . . ?
C1 C5 O4 Cd1 169.8(3) . . . . ?
O6 C9 O5 Cd1 16.0(4) . . . 1_655 ?
C13 C9 O5 Cd1 -160.1(4) . . . 1_655 ?
O5 C9 O6 Cd1 -18.2(4) . . . 1_655 ?
C13 C9 O6 Cd1 158.0(3) . . . 1_655 ?

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
O7 H1WA N3 0.850(10) 2.33(4) 3.128(7) 157(8) 3_666
O7 H1W O5 0.851(10) 1.94(3) 2.740(6) 157(6) .
C18 H18 O6 0.93 2.35 2.964(5) 123.1 4_576
C12 H12 O7 0.93 2.42 3.326(6) 163.5 3_766
C10 H10 O6 0.93 2.64 3.243(5) 123.0 1_455
C16 H16 O7 0.93 2.31 3.229(6) 169.7 3_766
C15 H15 O5 0.93 2.57 3.108(5) 117.2 4_575

_refine_diff_density_max         0.930
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.091


####################################################################### 
# 
# 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 1890280'
loop_
_audit_author_name
_audit_author_address
'Li Jinpeng'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-01-11 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Structure #3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H26 Cd N12 O4'
_chemical_formula_weight         779.07

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   7.8141(4)
_cell_length_b                   10.2469(4)
_cell_length_c                   10.6245(5)
_cell_angle_alpha                74.524(2)
_cell_angle_beta                 81.5110(10)
_cell_angle_gamma                72.4110(10)
_cell_volume                     779.45(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      27.63

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             394
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.764
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14712
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.994
_diffrn_reflns_theta_max         27.634
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3615
_reflns_number_gt                3562
_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+0.3752P] 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         3615
_refine_ls_number_parameters     232
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0562
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.085
_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
Cd1 Cd 1.0000 0.5000 0.5000 0.01989(6) Uani 1 2 d S . P . .
O1 O 0.79816(17) 0.36744(15) 0.50021(13) 0.0349(3) Uani 1 1 d . . . . .
O2 O 0.9240(2) 0.1851(2) 0.4145(3) 0.1032(10) Uani 1 1 d . U . . .
N1 N 0.28856(18) 0.33071(16) 0.46205(15) 0.0283(3) Uani 1 1 d . . . . .
N2 N 0.42299(19) 0.04195(16) 0.29493(15) 0.0288(3) Uani 1 1 d . . . . .
C7 C 0.2857(2) -0.01229(19) 0.29739(19) 0.0329(4) Uani 1 1 d . . . . .
H7A H 0.1755 0.0108 0.3449 0.039 Uiso 1 1 calc R U . . .
C6 C 0.4978(3) -0.0982(2) 0.1750(3) 0.0485(5) Uani 1 1 d . . . . .
H6A H 0.5641 -0.1520 0.1171 0.058 Uiso 1 1 calc R U . . .
N5 N 1.00874(19) 0.39877(15) 0.72325(13) 0.0266(3) Uani 1 1 d . . . . .
N6 N 0.92489(19) 0.27482(15) 0.91612(14) 0.0268(3) Uani 1 1 d . . . . .
C1 C 0.4507(2) 0.33893(18) 0.48163(17) 0.0277(3) Uani 1 1 d . . . . .
H1 H 0.4554 0.4047 0.5258 0.033 Uiso 1 1 calc R U . . .
C2 C 0.6117(2) 0.25374(17) 0.43887(17) 0.0261(3) Uani 1 1 d . . . . .
C3 C 0.6044(2) 0.15235(18) 0.37710(17) 0.0273(3) Uani 1 1 d . . . . .
H3 H 0.7093 0.0925 0.3482 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4376(2) 0.14240(17) 0.35957(16) 0.0252(3) Uani 1 1 d . . . . .
C5 C 0.2827(2) 0.23381(19) 0.40196(17) 0.0281(3) Uani 1 1 d . . . . .
H5 H 0.1712 0.2272 0.3879 0.034 Uiso 1 1 calc R U . . .
N4 N 0.3298(2) -0.10272(18) 0.22284(18) 0.0404(4) Uani 1 1 d . . . . .
N3 N 0.5622(2) -0.0134(2) 0.2152(2) 0.0500(5) Uani 1 1 d . . . . .
C8 C 0.8992(2) 0.32382(18) 0.78742(17) 0.0273(3) Uani 1 1 d . . . . .
H8 H 0.8125 0.3064 0.7478 0.033 Uiso 1 1 calc R U . . .
C9 C 1.1167(2) 0.39789(17) 0.81698(15) 0.0241(3) Uani 1 1 d . . . . .
C10 C 1.0642(2) 0.32118(16) 0.93863(16) 0.0250(3) Uani 1 1 d . . . . .
C11 C 1.2594(3) 0.45625(19) 0.80607(18) 0.0320(4) Uani 1 1 d . . . . .
H11 H 1.2982 0.5057 0.7256 0.038 Uiso 1 1 calc R U . . .
C12 C 1.3414(3) 0.4384(2) 0.9184(2) 0.0381(4) Uani 1 1 d . . . . .
H12 H 1.4371 0.4763 0.9132 0.046 Uiso 1 1 calc R U . . .
C13 C 1.2835(3) 0.3645(2) 1.03992(19) 0.0398(4) Uani 1 1 d . . . . .
H13 H 1.3403 0.3559 1.1139 0.048 Uiso 1 1 calc R U . . .
C14 C 1.1447(3) 0.3042(2) 1.05269(18) 0.0345(4) Uani 1 1 d . . . . .
H14 H 1.1066 0.2546 1.1334 0.041 Uiso 1 1 calc R U . . .
C15 C 0.8328(2) 0.18285(19) 1.01328(18) 0.0319(4) Uani 1 1 d . . . . .
H15A H 0.7149 0.1967 0.9848 0.038 Uiso 1 1 calc R U . . .
H15B H 0.8150 0.2108 1.0957 0.038 Uiso 1 1 calc R U . . .
C16 C 0.9316(2) 0.02880(19) 1.03622(17) 0.0308(3) Uani 1 1 d . . . . .
H16 H 0.8914 -0.0311 1.1090 0.037 Uiso 1 1 calc R U . . .
C17 C 0.7951(2) 0.2696(2) 0.4540(2) 0.0354(4) 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
Cd1 N5 2.3235(14) . ?
Cd1 N5 2.3236(14) 2_766 ?
Cd1 O1 2.3717(11) . ?
Cd1 O1 2.3717(11) 2_766 ?
Cd1 N1 2.4489(14) 1_655 ?
Cd1 N1 2.4489(14) 2_666 ?
O1 C17 1.236(2) . ?
O2 C17 1.218(3) . ?
N1 C5 1.330(2) . ?
N1 C1 1.345(2) . ?
N1 Cd1 2.4489(14) 1_455 ?
N2 C7 1.344(2) . ?
N2 N3 1.354(2) . ?
N2 C4 1.420(2) . ?
C7 N4 1.313(2) . ?
C7 H7A 0.9300 . ?
C6 N3 1.310(3) . ?
C6 N4 1.346(3) . ?
C6 H6A 0.9300 . ?
N5 C8 1.317(2) . ?
N5 C9 1.393(2) . ?
N6 C8 1.348(2) . ?
N6 C10 1.385(2) . ?
N6 C15 1.464(2) . ?
C1 C2 1.389(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(2) . ?
C2 C17 1.526(2) . ?
C3 C4 1.381(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(2) . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
C9 C11 1.394(2) . ?
C9 C10 1.397(2) . ?
C10 C14 1.393(2) . ?
C11 C12 1.381(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.504(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C16 1.305(4) 2_757 ?
C16 H16 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
N5 Cd1 N5 180.0 . 2_766 ?
N5 Cd1 O1 86.25(5) . . ?
N5 Cd1 O1 93.75(5) 2_766 . ?
N5 Cd1 O1 93.75(5) . 2_766 ?
N5 Cd1 O1 86.25(5) 2_766 2_766 ?
O1 Cd1 O1 180.0 . 2_766 ?
N5 Cd1 N1 89.46(5) . 1_655 ?
N5 Cd1 N1 90.54(5) 2_766 1_655 ?
O1 Cd1 N1 100.52(5) . 1_655 ?
O1 Cd1 N1 79.48(5) 2_766 1_655 ?
N5 Cd1 N1 90.54(5) . 2_666 ?
N5 Cd1 N1 89.46(5) 2_766 2_666 ?
O1 Cd1 N1 79.48(5) . 2_666 ?
O1 Cd1 N1 100.52(5) 2_766 2_666 ?
N1 Cd1 N1 180.0 1_655 2_666 ?
C17 O1 Cd1 138.00(12) . . ?
C5 N1 C1 118.23(14) . . ?
C5 N1 Cd1 115.77(10) . 1_455 ?
C1 N1 Cd1 125.43(11) . 1_455 ?
C7 N2 N3 109.67(15) . . ?
C7 N2 C4 130.25(15) . . ?
N3 N2 C4 120.08(14) . . ?
N4 C7 N2 110.05(17) . . ?
N4 C7 H7A 125.0 . . ?
N2 C7 H7A 125.0 . . ?
N3 C6 N4 115.84(19) . . ?
N3 C6 H6A 122.1 . . ?
N4 C6 H6A 122.1 . . ?
C8 N5 C9 105.05(14) . . ?
C8 N5 Cd1 122.42(11) . . ?
C9 N5 Cd1 132.53(11) . . ?
C8 N6 C10 106.79(13) . . ?
C8 N6 C15 127.29(15) . . ?
C10 N6 C15 125.81(14) . . ?
N1 C1 C2 123.03(15) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.34(14) . . ?
C3 C2 C17 118.87(15) . . ?
C1 C2 C17 122.76(15) . . ?
C4 C3 C2 118.39(15) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 119.89(15) . . ?
C3 C4 N2 120.52(15) . . ?
C5 C4 N2 119.57(14) . . ?
N1 C5 C4 122.07(14) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C7 N4 C6 102.62(16) . . ?
C6 N3 N2 101.81(17) . . ?
N5 C8 N6 113.40(14) . . ?
N5 C8 H8 123.3 . . ?
N6 C8 H8 123.3 . . ?
N5 C9 C11 131.14(15) . . ?
N5 C9 C10 109.11(14) . . ?
C11 C9 C10 119.74(15) . . ?
N6 C10 C14 131.75(16) . . ?
N6 C10 C9 105.64(14) . . ?
C14 C10 C9 122.61(16) . . ?
C12 C11 C9 117.97(17) . . ?
C12 C11 H11 121.0 . . ?
C9 C11 H11 121.0 . . ?
C11 C12 C13 121.38(17) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 121.65(16) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C10 116.60(17) . . ?
C13 C14 H14 121.7 . . ?
C10 C14 H14 121.7 . . ?
N6 C15 C16 114.20(15) . . ?
N6 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
N6 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C16 C16 C15 126.2(2) 2_757 . ?
C16 C16 H16 116.9 2_757 . ?
C15 C16 H16 116.9 . . ?
O2 C17 O1 126.99(17) . . ?
O2 C17 C2 115.13(17) . . ?
O1 C17 C2 117.84(16) . . ?

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
N3 N2 C7 N4 0.6(2) . . . . ?
C4 N2 C7 N4 -179.94(17) . . . . ?
C5 N1 C1 C2 1.8(3) . . . . ?
Cd1 N1 C1 C2 -169.17(13) 1_455 . . . ?
N1 C1 C2 C3 -2.3(3) . . . . ?
N1 C1 C2 C17 176.18(17) . . . . ?
C1 C2 C3 C4 0.9(2) . . . . ?
C17 C2 C3 C4 -177.63(16) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C2 C3 C4 N2 178.93(15) . . . . ?
C7 N2 C4 C3 159.85(18) . . . . ?
N3 N2 C4 C3 -20.7(3) . . . . ?
C7 N2 C4 C5 -22.0(3) . . . . ?
N3 N2 C4 C5 157.41(18) . . . . ?
C1 N1 C5 C4 0.0(3) . . . . ?
Cd1 N1 C5 C4 171.84(13) 1_455 . . . ?
C3 C4 C5 N1 -1.3(3) . . . . ?
N2 C4 C5 N1 -179.43(16) . . . . ?
N2 C7 N4 C6 -0.8(2) . . . . ?
N3 C6 N4 C7 0.8(3) . . . . ?
N4 C6 N3 N2 -0.4(3) . . . . ?
C7 N2 N3 C6 -0.1(2) . . . . ?
C4 N2 N3 C6 -179.64(18) . . . . ?
C9 N5 C8 N6 0.6(2) . . . . ?
Cd1 N5 C8 N6 -179.69(11) . . . . ?
C10 N6 C8 N5 -0.2(2) . . . . ?
C15 N6 C8 N5 -176.68(16) . . . . ?
C8 N5 C9 C11 178.07(18) . . . . ?
Cd1 N5 C9 C11 -1.6(3) . . . . ?
C8 N5 C9 C10 -0.81(19) . . . . ?
Cd1 N5 C9 C10 179.56(11) . . . . ?
C8 N6 C10 C14 178.80(19) . . . . ?
C15 N6 C10 C14 -4.7(3) . . . . ?
C8 N6 C10 C9 -0.30(18) . . . . ?
C15 N6 C10 C9 176.23(15) . . . . ?
N5 C9 C10 N6 0.69(18) . . . . ?
C11 C9 C10 N6 -178.34(16) . . . . ?
N5 C9 C10 C14 -178.51(16) . . . . ?
C11 C9 C10 C14 2.5(3) . . . . ?
N5 C9 C11 C12 179.66(18) . . . . ?
C10 C9 C11 C12 -1.6(3) . . . . ?
C9 C11 C12 C13 -0.2(3) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
C12 C13 C14 C10 -0.4(3) . . . . ?
N6 C10 C14 C13 179.58(18) . . . . ?
C9 C10 C14 C13 -1.5(3) . . . . ?
C8 N6 C15 C16 94.7(2) . . . . ?
C10 N6 C15 C16 -81.2(2) . . . . ?
N6 C15 C16 C16 -12.8(3) . . . 2_757 ?
Cd1 O1 C17 O2 19.4(4) . . . . ?
Cd1 O1 C17 C2 -158.01(12) . . . . ?
C3 C2 C17 O2 -3.2(3) . . . . ?
C1 C2 C17 O2 178.4(2) . . . . ?
C3 C2 C17 O1 174.56(17) . . . . ?
C1 C2 C17 O1 -3.9(3) . . . . ?

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
C16 H16 N3 0.93 2.63 3.291(3) 129.0 1_556
C11 H11 O1 0.93 2.51 3.295(2) 142.6 2_766
C8 H8 N4 0.93 2.58 3.315(2) 136.5 2_656
C8 H8 O1 0.93 2.55 3.147(2) 122.5 .
C5 H5 O2 0.93 2.07 2.970(2) 163.2 1_455
C1 H1 O1 0.93 2.54 3.088(2) 117.6 2_666
C7 H7A O2 0.93 2.40 3.237(3) 149.9 1_455
C7 H7A O2 0.93 2.40 3.237(3) 149.9 1_455
C1 H1 O1 0.93 2.54 3.088(2) 117.6 2_666
C5 H5 O2 0.93 2.07 2.970(2) 163.2 1_455
C8 H8 O1 0.93 2.55 3.147(2) 122.5 .
C8 H8 N4 0.93 2.58 3.315(2) 136.5 2_656
C11 H11 O1 0.93 2.51 3.295(2) 142.6 2_766
C16 H16 N3 0.93 2.63 3.291(3) 129.0 1_556

_refine_diff_density_max         1.227
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.060


