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

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

data_polymorph1
_database_code_depnum_ccdc_archive 'CCDC 2168736'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H8 N2 O2'
_chemical_formula_weight         212.20

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'

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

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

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

_cell_length_a                   13.296(2)
_cell_length_b                   18.408(4)
_cell_length_c                   3.7815(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     925.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    452
_cell_measurement_theta_min      2.6700
_cell_measurement_theta_max      22.6450

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.107
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.23579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2760
_diffrn_reflns_number            2489
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.213
_diffrn_reflns_theta_max         28.766
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.655
_diffrn_reflns_point_group_measured_fraction_full 0.764
_reflns_number_total             1569
_reflns_number_gt                724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.282
_reflns_Friedel_fraction_max     0.337
_reflns_Friedel_fraction_full    0.437

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+0.1961P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 107 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   2.4(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1569
_refine_ls_number_parameters     151
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.1597
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
O1 O 0.0500(3) 0.3778(3) 0.1799(18) 0.088(2) Uani 1 1 d . . . . .
N1 N 0.1638(4) 0.4580(3) 0.385(2) 0.0647(18) Uani 1 1 d . . . . .
C12 C 0.2962(3) 0.3474(3) 0.5521(18) 0.0402(14) Uani 1 1 d . . . . .
C2 C 0.2024(3) 0.3310(3) 0.4085(17) 0.0409(14) Uani 1 1 d . . . . .
C10 C 0.3249(4) 0.4185(3) 0.6147(19) 0.0451(15) Uani 1 1 d . . . . .
O2 O 0.2760(4) 0.5420(2) 0.572(2) 0.105(2) Uani 1 1 d . . . . .
C6 C 0.3643(4) 0.2904(3) 0.636(2) 0.0538(18) Uani 1 1 d . . . . .
C1 C 0.1316(4) 0.3885(4) 0.319(2) 0.056(2) Uani 1 1 d . . . . .
C11 C 0.2552(5) 0.4774(3) 0.533(2) 0.063(2) Uani 1 1 d . . . . .
C3 C 0.1755(4) 0.2596(3) 0.353(2) 0.063(2) Uani 1 1 d . . . . .
H3 H 0.112196 0.248676 0.263265 0.075 Uiso 1 1 calc R U . . .
C9 C 0.4172(5) 0.4342(4) 0.7572(19) 0.072(2) Uani 1 1 d . . . . .
H9 H 0.434830 0.482131 0.804241 0.087 Uiso 1 1 calc R U . . .
N2 N 0.0978(5) 0.5164(4) 0.281(3) 0.108(3) Uani 1 1 d . . . . .
H2A H 0.053(5) 0.511(5) 0.43(3) 0.129 Uiso 1 1 d . U . . .
H2B H 0.154(5) 0.557(4) 0.23(3) 0.129 Uiso 1 1 d . U . . .
C5 C 0.3339(6) 0.2184(4) 0.566(3) 0.079(2) Uani 1 1 d . . . . .
H5 H 0.377820 0.180402 0.614118 0.094 Uiso 1 1 calc R U . . .
C7 C 0.4579(5) 0.3083(5) 0.773(2) 0.082(3) Uani 1 1 d . . . . .
H7 H 0.503148 0.271405 0.825967 0.098 Uiso 1 1 calc R U . . .
C8 C 0.4850(5) 0.3780(5) 0.832(3) 0.087(3) Uani 1 1 d . . . . .
H8 H 0.548445 0.388664 0.921100 0.104 Uiso 1 1 calc R U . . .
C4 C 0.2424(5) 0.2037(4) 0.431(2) 0.084(3) Uani 1 1 d . . . . .
H4 H 0.223748 0.155797 0.388843 0.101 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
O1 C1 1.220(7) . ?
N1 C1 1.373(7) . ?
N1 C11 1.384(8) . ?
N1 N2 1.444(7) . ?
C12 C10 1.384(7) . ?
C12 C2 1.393(6) . ?
C12 C6 1.422(7) . ?
C2 C3 1.379(7) . ?
C2 C1 1.456(7) . ?
C10 C9 1.372(8) . ?
C10 C11 1.459(8) . ?
O2 C11 1.231(7) . ?
C6 C7 1.388(8) . ?
C6 C5 1.410(8) . ?
C3 C4 1.390(8) . ?
C3 H3 0.9300 . ?
C9 C8 1.400(9) . ?
C9 H9 0.9300 . ?
N2 H2A 0.83(8) . ?
N2 H2B 1.07(7) . ?
C5 C4 1.347(8) . ?
C5 H5 0.9300 . ?
C7 C8 1.351(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C4 H4 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
C1 N1 C11 126.1(5) . . ?
C1 N1 N2 117.1(6) . . ?
C11 N1 N2 116.8(6) . . ?
C10 C12 C2 121.2(5) . . ?
C10 C12 C6 119.0(5) . . ?
C2 C12 C6 119.8(5) . . ?
C3 C2 C12 119.8(5) . . ?
C3 C2 C1 119.3(5) . . ?
C12 C2 C1 120.8(5) . . ?
C9 C10 C12 120.9(6) . . ?
C9 C10 C11 119.7(6) . . ?
C12 C10 C11 119.4(5) . . ?
C7 C6 C5 123.4(7) . . ?
C7 C6 C12 118.6(6) . . ?
C5 C6 C12 117.9(5) . . ?
O1 C1 N1 120.4(6) . . ?
O1 C1 C2 124.0(6) . . ?
N1 C1 C2 115.6(5) . . ?
O2 C11 N1 119.8(7) . . ?
O2 C11 C10 123.3(7) . . ?
N1 C11 C10 116.8(5) . . ?
C2 C3 C4 120.5(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C10 C9 C8 120.0(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
N1 N2 H2A 99(6) . . ?
N1 N2 H2B 98(4) . . ?
H2A N2 H2B 135(9) . . ?
C4 C5 C6 121.3(7) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C8 C7 C6 121.8(7) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 119.8(7) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C5 C4 C3 120.6(7) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C12 C2 C3 -179.2(6) . . . . ?
C6 C12 C2 C3 0.9(9) . . . . ?
C10 C12 C2 C1 0.2(8) . . . . ?
C6 C12 C2 C1 -179.7(7) . . . . ?
C2 C12 C10 C9 179.8(6) . . . . ?
C6 C12 C10 C9 -0.3(9) . . . . ?
C2 C12 C10 C11 0.7(9) . . . . ?
C6 C12 C10 C11 -179.4(7) . . . . ?
C10 C12 C6 C7 -1.0(9) . . . . ?
C2 C12 C6 C7 178.9(6) . . . . ?
C10 C12 C6 C5 -179.3(7) . . . . ?
C2 C12 C6 C5 0.6(10) . . . . ?
C11 N1 C1 O1 -178.3(8) . . . . ?
N2 N1 C1 O1 -0.7(11) . . . . ?
C11 N1 C1 C2 -1.1(11) . . . . ?
N2 N1 C1 C2 176.5(7) . . . . ?
C3 C2 C1 O1 -3.6(11) . . . . ?
C12 C2 C1 O1 177.1(7) . . . . ?
C3 C2 C1 N1 179.4(7) . . . . ?
C12 C2 C1 N1 0.0(9) . . . . ?
C1 N1 C11 O2 178.5(7) . . . . ?
N2 N1 C11 O2 0.9(12) . . . . ?
C1 N1 C11 C10 1.9(12) . . . . ?
N2 N1 C11 C10 -175.7(6) . . . . ?
C9 C10 C11 O2 2.8(12) . . . . ?
C12 C10 C11 O2 -178.1(7) . . . . ?
C9 C10 C11 N1 179.2(7) . . . . ?
C12 C10 C11 N1 -1.7(10) . . . . ?
C12 C2 C3 C4 -1.7(10) . . . . ?
C1 C2 C3 C4 178.9(8) . . . . ?
C12 C10 C9 C8 1.8(11) . . . . ?
C11 C10 C9 C8 -179.0(7) . . . . ?
C7 C6 C5 C4 -179.6(9) . . . . ?
C12 C6 C5 C4 -1.4(13) . . . . ?
C5 C6 C7 C8 178.9(10) . . . . ?
C12 C6 C7 C8 0.8(12) . . . . ?
C6 C7 C8 C9 0.7(14) . . . . ?
C10 C9 C8 C7 -2.1(13) . . . . ?
C6 C5 C4 C3 0.6(15) . . . . ?
C2 C3 C4 C5 1.0(13) . . . . ?

_refine_diff_density_max         0.194
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.043



####################################################################### 
# 
# 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_NO3Polymorph1
_database_code_depnum_ccdc_archive 'CCDC 2168738'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H11 N3 O6'
_chemical_formula_weight         293.24

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'

_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                   6.983(4)
_cell_length_b                   8.788(5)
_cell_length_c                   10.103(6)
_cell_angle_alpha                98.26(2)
_cell_angle_beta                 94.33(2)
_cell_angle_gamma                93.17(2)
_cell_volume                     610.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2323
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.55

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             304
_exptl_transmission_factor_min   none
_exptl_transmission_factor_max   none
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.131
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            6767
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.875
_diffrn_reflns_theta_max         28.554
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             2961
_reflns_number_gt                1643
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0505P)²+0.0665P] 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         2961
_refine_ls_number_parameters     198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
O5 O 0.9554(2) 0.17198(17) 0.98632(16) 0.0492(4) Uani 1 1 d . . . . .
O1 O 0.6271(2) 0.06283(18) 0.36280(15) 0.0495(4) Uani 1 1 d . . . . .
O2 O 0.7102(2) 0.46384(18) 0.13759(15) 0.0547(5) Uani 1 1 d . . . . .
O4 O 0.7338(2) 0.01788(19) 0.86981(16) 0.0563(5) Uani 1 1 d . . . . .
O3 O 1.0126(2) 0.0473(2) 0.79483(17) 0.0643(5) Uani 1 1 d . . . . .
N1 N 0.6749(2) 0.27066(19) 0.25881(16) 0.0372(4) Uani 1 1 d . . . . .
N3 N 0.8999(3) 0.0773(2) 0.8815(2) 0.0433(5) Uani 1 1 d . . . . .
N2 N 0.6432(3) 0.1679(2) 0.13564(18) 0.0442(5) Uani 1 1 d . . . . .
H2A H 0.624339 0.074486 0.152098 0.053 Uiso 1 1 d R U . . .
H2B H 0.542845 0.191645 0.089040 0.053 Uiso 1 1 d R U . . .
C1 C 0.6611(3) 0.2002(3) 0.3752(2) 0.0363(5) Uani 1 1 d . . . . .
C12 C 0.7127(3) 0.4259(2) 0.2485(2) 0.0380(5) Uani 1 1 d . . . . .
C2 C 0.6935(3) 0.3072(2) 0.5008(2) 0.0355(5) Uani 1 1 d . . . . .
C11 C 0.7405(2) 0.4655(2) 0.4987(2) 0.0358(5) Uani 1 1 d . . . . .
C10 C 0.7508(3) 0.5267(2) 0.3770(2) 0.0364(5) Uani 1 1 d . . . . .
C6 C 0.7760(3) 0.5658(3) 0.6221(2) 0.0437(6) Uani 1 1 d . . . . .
C3 C 0.6790(3) 0.2518(3) 0.6213(2) 0.0456(6) Uani 1 1 d . . . . .
H3 H 0.646203 0.147916 0.621885 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7977(3) 0.6812(3) 0.3792(3) 0.0481(6) Uani 1 1 d . . . . .
H9 H 0.805193 0.720451 0.298880 0.058 Uiso 1 1 calc R U . . .
C4 C 0.7140(3) 0.3526(3) 0.7421(2) 0.0541(7) Uani 1 1 d . . . . .
H4 H 0.703164 0.315035 0.822956 0.065 Uiso 1 1 calc R U . . .
C5 C 0.7635(3) 0.5040(3) 0.7432(2) 0.0528(6) Uani 1 1 d . . . . .
H5 H 0.789622 0.568401 0.824862 0.063 Uiso 1 1 calc R U . . .
C8 C 0.8341(3) 0.7796(3) 0.5011(3) 0.0565(7) Uani 1 1 d . . . . .
H8 H 0.865731 0.883915 0.501511 0.068 Uiso 1 1 calc R U . . .
C7 C 0.8233(3) 0.7232(3) 0.6198(3) 0.0551(7) Uani 1 1 d . . . . .
H7 H 0.847556 0.789848 0.700302 0.066 Uiso 1 1 calc R U . . .
O6 O 0.3571(2) 0.2463(2) 0.97004(18) 0.0650(5) Uani 1 1 d G . . . .
H6A H 0.239479 0.214060 0.966196 0.098 Uiso 1 1 d G U . . .
H6B H 0.355031 0.330901 0.938713 0.098 Uiso 1 1 d G U . . .
H2C H 0.765(4) 0.173(3) 0.084(3) 0.077(8) 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
O5 N3 1.270(2) . ?
O1 C1 1.204(2) . ?
O2 C12 1.214(2) . ?
O4 N3 1.235(2) . ?
O3 N3 1.231(2) . ?
N1 C12 1.395(3) . ?
N1 C1 1.413(3) . ?
N1 N2 1.423(2) . ?
N2 H2A 0.8661 . ?
N2 H2B 0.8664 . ?
N2 H2C 1.03(3) . ?
C1 C2 1.461(3) . ?
C12 C10 1.460(3) . ?
C2 C3 1.383(3) . ?
C2 C11 1.415(3) . ?
C11 C6 1.416(3) . ?
C11 C10 1.416(3) . ?
C10 C9 1.375(3) . ?
C6 C7 1.408(3) . ?
C6 C5 1.415(3) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9300 . ?
C9 C8 1.397(3) . ?
C9 H9 0.9300 . ?
C4 C5 1.355(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C8 C7 1.368(3) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
O6 H6A 0.8502 . ?
O6 H6B 0.8495 . ?

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
C12 N1 C1 128.98(18) . . ?
C12 N1 N2 116.21(16) . . ?
C1 N1 N2 114.80(17) . . ?
O3 N3 O4 122.0(2) . . ?
O3 N3 O5 119.29(18) . . ?
O4 N3 O5 118.73(19) . . ?
N1 N2 H2A 109.5 . . ?
N1 N2 H2B 110.0 . . ?
H2A N2 H2B 108.9 . . ?
N1 N2 H2C 108.7(14) . . ?
H2A N2 H2C 107.9 . . ?
H2B N2 H2C 111.6 . . ?
O1 C1 N1 118.9(2) . . ?
O1 C1 C2 126.99(19) . . ?
N1 C1 C2 114.14(18) . . ?
O2 C12 N1 118.6(2) . . ?
O2 C12 C10 126.8(2) . . ?
N1 C12 C10 114.57(17) . . ?
C3 C2 C11 120.5(2) . . ?
C3 C2 C1 119.3(2) . . ?
C11 C2 C1 120.17(18) . . ?
C2 C11 C6 118.91(19) . . ?
C2 C11 C10 121.9(2) . . ?
C6 C11 C10 119.1(2) . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 C12 119.7(2) . . ?
C11 C10 C12 120.12(19) . . ?
C7 C6 C5 122.4(2) . . ?
C7 C6 C11 118.8(2) . . ?
C5 C6 C11 118.8(2) . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C7 C6 121.1(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
H6A O6 H6B 104.5 . . ?

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
C12 N1 C1 O1 -179.96(17) . . . . ?
N2 N1 C1 O1 0.9(2) . . . . ?
C12 N1 C1 C2 -0.7(3) . . . . ?
N2 N1 C1 C2 -179.85(15) . . . . ?
C1 N1 C12 O2 -176.86(18) . . . . ?
N2 N1 C12 O2 2.3(3) . . . . ?
C1 N1 C12 C10 2.8(3) . . . . ?
N2 N1 C12 C10 -178.01(15) . . . . ?
O1 C1 C2 C3 -2.3(3) . . . . ?
N1 C1 C2 C3 178.46(16) . . . . ?
O1 C1 C2 C11 177.19(18) . . . . ?
N1 C1 C2 C11 -2.0(2) . . . . ?
C3 C2 C11 C6 1.1(3) . . . . ?
C1 C2 C11 C6 -178.39(16) . . . . ?
C3 C2 C11 C10 -178.09(17) . . . . ?
C1 C2 C11 C10 2.4(3) . . . . ?
C2 C11 C10 C9 -179.78(17) . . . . ?
C6 C11 C10 C9 1.0(3) . . . . ?
C2 C11 C10 C12 -0.1(3) . . . . ?
C6 C11 C10 C12 -179.30(16) . . . . ?
O2 C12 C10 C9 -3.0(3) . . . . ?
N1 C12 C10 C9 177.35(17) . . . . ?
O2 C12 C10 C11 177.33(19) . . . . ?
N1 C12 C10 C11 -2.3(2) . . . . ?
C2 C11 C6 C7 179.83(17) . . . . ?
C10 C11 C6 C7 -0.9(3) . . . . ?
C2 C11 C6 C5 0.1(3) . . . . ?
C10 C11 C6 C5 179.37(17) . . . . ?
C11 C2 C3 C4 -1.0(3) . . . . ?
C1 C2 C3 C4 178.56(18) . . . . ?
C11 C10 C9 C8 -0.5(3) . . . . ?
C12 C10 C9 C8 179.79(18) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C7 C6 C5 C4 178.72(19) . . . . ?
C11 C6 C5 C4 -1.6(3) . . . . ?
C10 C9 C8 C7 -0.1(3) . . . . ?
C9 C8 C7 C6 0.1(3) . . . . ?
C5 C6 C7 C8 -179.93(19) . . . . ?
C11 C6 C7 C8 0.4(3) . . . . ?

_refine_diff_density_max         0.198
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_NO3polymorph2
_database_code_depnum_ccdc_archive 'CCDC 2168739'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H19 N5 O8'
_chemical_formula_weight         505.44

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   7.4117(8)
_cell_length_b                   14.0189(13)
_cell_length_c                   10.6336(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.590(9)
_cell_angle_gamma                90
_cell_volume                     1092.48(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1556
_cell_measurement_theta_min      2.7970
_cell_measurement_theta_max      27.1630

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.118
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2760
_diffrn_reflns_number            4310
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.421
_diffrn_reflns_theta_max         28.951
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.580
_diffrn_reflns_point_group_measured_fraction_full 0.690
_reflns_number_total             3344
_reflns_number_gt                2789
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.284
_reflns_Friedel_fraction_max     0.267
_reflns_Friedel_fraction_full    0.352

_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       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+0.0425P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 598 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3344
_refine_ls_number_parameters     343
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.086
_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
O1 O 0.3844(4) 0.32960(19) 0.9583(2) 0.0539(7) Uani 1 1 d . . . . .
O7 O 0.0174(4) 0.7122(2) 0.4151(2) 0.0546(7) Uani 1 1 d . . . . .
O6 O 0.2315(4) 0.4266(2) 0.5678(2) 0.0529(7) Uani 1 1 d . . . . .
O2 O 0.2471(4) 0.6425(2) 0.9199(2) 0.0543(7) Uani 1 1 d . . . . .
O8 O -0.0376(4) 0.3574(2) 0.7680(2) 0.0574(8) Uani 1 1 d G . . . .
H8A H -0.020206 0.320879 0.707107 0.086 Uiso 1 1 d G U . . .
H8B H -0.121919 0.396946 0.741974 0.086 Uiso 1 1 d G U . . .
N4 N 0.1136(4) 0.5678(2) 0.4894(2) 0.0364(7) Uani 1 1 d . . . . .
N3 N 0.6619(4) 0.5436(3) 0.7205(3) 0.0500(8) Uani 1 1 d . . . . .
O4 O 0.6161(4) 0.4594(3) 0.7435(3) 0.0646(8) Uani 1 1 d . . . . .
N1 N 0.3215(4) 0.4868(2) 0.9471(2) 0.0386(7) Uani 1 1 d . . . . .
N2 N 0.2618(5) 0.4721(2) 0.8152(2) 0.0475(8) Uani 1 1 d . . . . .
H2A H 0.168960 0.433842 0.803885 0.057 Uiso 1 1 d R U . . .
H2B H 0.229138 0.526322 0.779955 0.057 Uiso 1 1 d R U . . .
N5 N 0.1687(4) 0.6083(2) 0.6118(2) 0.0474(8) Uani 1 1 d . . . . .
H5A H 0.279249 0.629820 0.617350 0.057 Uiso 1 1 d R U . . .
H5B H 0.096958 0.655185 0.624212 0.057 Uiso 1 1 d R U . . .
C24 C 0.0052(4) 0.4847(3) 0.2524(3) 0.0322(7) Uani 1 1 d . . . . .
O3 O 0.5617(4) 0.6104(3) 0.7327(4) 0.0851(12) Uani 1 1 d . . . . .
O5 O 0.8129(4) 0.5546(3) 0.6864(3) 0.0816(10) Uani 1 1 d . . . . .
C10 C 0.4622(4) 0.4207(3) 1.1480(3) 0.0343(7) Uani 1 1 d . . . . .
C12 C 0.4596(4) 0.5133(3) 1.1997(3) 0.0318(7) Uani 1 1 d . . . . .
C14 C 0.0926(4) 0.4275(3) 0.3526(3) 0.0330(7) Uani 1 1 d . . . . .
C13 C 0.1521(4) 0.4704(3) 0.4790(3) 0.0372(8) Uani 1 1 d . . . . .
C1 C 0.3124(5) 0.5809(3) 0.9914(3) 0.0371(8) Uani 1 1 d . . . . .
C18 C -0.0506(4) 0.4418(3) 0.1322(3) 0.0378(8) Uani 1 1 d . . . . .
C15 C 0.1220(5) 0.3325(3) 0.3352(3) 0.0400(8) Uani 1 1 d . . . . .
H15 H 0.179391 0.295950 0.402517 0.048 Uiso 1 1 calc R U . . .
C23 C 0.0332(5) 0.6278(3) 0.3922(3) 0.0375(8) Uani 1 1 d . . . . .
C22 C -0.0282(5) 0.5827(3) 0.2685(3) 0.0345(8) Uani 1 1 d . . . . .
C16 C 0.0662(5) 0.2895(3) 0.2159(3) 0.0459(9) Uani 1 1 d . . . . .
H16 H 0.086887 0.224821 0.204651 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6077(5) 0.4489(3) 1.4012(3) 0.0480(10) Uani 1 1 d . . . . .
H7 H 0.657344 0.457171 1.486066 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3892(5) 0.4047(3) 1.0134(3) 0.0383(8) Uani 1 1 d . . . . .
C2 C 0.3871(4) 0.5926(3) 1.1269(3) 0.0351(7) Uani 1 1 d . . . . .
C5 C 0.5344(5) 0.6215(3) 1.3793(3) 0.0483(10) Uani 1 1 d . . . . .
H5 H 0.583307 0.632000 1.463909 0.058 Uiso 1 1 calc R U . . .
C8 C 0.6071(5) 0.3602(3) 1.3484(3) 0.0498(10) Uani 1 1 d . . . . .
H8 H 0.654597 0.308846 1.397909 0.060 Uiso 1 1 calc R U . . .
C9 C 0.5351(5) 0.3457(3) 1.2196(3) 0.0443(9) Uani 1 1 d . . . . .
H9 H 0.537344 0.285305 1.183674 0.053 Uiso 1 1 calc R U . . .
C21 C -0.1170(5) 0.6363(3) 0.1696(3) 0.0438(8) Uani 1 1 d . . . . .
H21 H -0.140984 0.700473 0.181735 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5348(4) 0.5279(3) 1.3297(3) 0.0389(8) Uani 1 1 d . . . . .
C19 C -0.1402(5) 0.4987(3) 0.0324(3) 0.0478(10) Uani 1 1 d . . . . .
H19 H -0.178686 0.471240 -0.046698 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3894(5) 0.6822(3) 1.1800(3) 0.0442(8) Uani 1 1 d . . . . .
H3 H 0.340463 0.733515 1.131012 0.053 Uiso 1 1 calc R U . . .
C17 C -0.0182(5) 0.3427(3) 0.1172(3) 0.0461(9) Uani 1 1 d . . . . .
H17 H -0.055249 0.313924 0.038853 0.055 Uiso 1 1 calc R U . . .
C4 C 0.4648(5) 0.6964(3) 1.3071(4) 0.0515(10) Uani 1 1 d . . . . .
H4 H 0.467243 0.757284 1.342228 0.062 Uiso 1 1 calc R U . . .
C20 C -0.1713(5) 0.5936(3) 0.0502(3) 0.0497(10) Uani 1 1 d . . . . .
H20 H -0.228688 0.630138 -0.017056 0.060 Uiso 1 1 calc R U . . .
H2C H 0.367(8) 0.445(4) 0.772(5) 0.106(19) 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
O1 C11 1.203(4) . ?
O7 C23 1.216(4) . ?
O6 C13 1.203(4) . ?
O2 C1 1.204(4) . ?
O8 H8A 0.8503 . ?
O8 H8B 0.8499 . ?
N4 C23 1.396(4) . ?
N4 C13 1.403(5) . ?
N4 N5 1.423(3) . ?
N3 O3 1.215(5) . ?
N3 O5 1.236(4) . ?
N3 O4 1.263(5) . ?
N1 C11 1.403(4) . ?
N1 C1 1.405(5) . ?
N1 N2 1.421(3) . ?
N2 H2A 0.8667 . ?
N2 H2B 0.8656 . ?
N2 H2C 1.04(6) . ?
N5 H5A 0.8673 . ?
N5 H5B 0.8677 . ?
C24 C22 1.411(5) . ?
C24 C14 1.411(4) . ?
C24 C18 1.416(4) . ?
C10 C9 1.361(5) . ?
C10 C12 1.411(5) . ?
C10 C11 1.470(4) . ?
C12 C2 1.414(5) . ?
C12 C6 1.426(4) . ?
C14 C15 1.367(5) . ?
C14 C13 1.479(4) . ?
C1 C2 1.473(4) . ?
C18 C19 1.412(5) . ?
C18 C17 1.422(6) . ?
C15 C16 1.409(5) . ?
C15 H15 0.9300 . ?
C23 C22 1.470(4) . ?
C22 C21 1.377(5) . ?
C16 C17 1.362(5) . ?
C16 H16 0.9300 . ?
C7 C8 1.363(6) . ?
C7 C6 1.406(5) . ?
C7 H7 0.9300 . ?
C2 C3 1.376(5) . ?
C5 C4 1.356(6) . ?
C5 C6 1.414(6) . ?
C5 H5 0.9300 . ?
C8 C9 1.409(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C21 C20 1.407(5) . ?
C21 H21 0.9300 . ?
C19 C20 1.368(6) . ?
C19 H19 0.9300 . ?
C3 C4 1.398(5) . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
C4 H4 0.9300 . ?
C20 H20 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
H8A O8 H8B 109.4 . . ?
C23 N4 C13 126.7(3) . . ?
C23 N4 N5 118.0(3) . . ?
C13 N4 N5 115.3(3) . . ?
O3 N3 O5 122.1(4) . . ?
O3 N3 O4 120.9(4) . . ?
O5 N3 O4 117.0(4) . . ?
C11 N1 C1 129.3(3) . . ?
C11 N1 N2 114.3(3) . . ?
C1 N1 N2 116.3(3) . . ?
N1 N2 H2A 110.5 . . ?
N1 N2 H2B 109.0 . . ?
H2A N2 H2B 108.6 . . ?
N1 N2 H2C 110(3) . . ?
H2A N2 H2C 110.3 . . ?
H2B N2 H2C 107.9 . . ?
N4 N5 H5A 109.9 . . ?
N4 N5 H5B 110.1 . . ?
H5A N5 H5B 108.7 . . ?
C22 C24 C14 122.0(3) . . ?
C22 C24 C18 119.3(3) . . ?
C14 C24 C18 118.6(3) . . ?
C9 C10 C12 121.3(3) . . ?
C9 C10 C11 119.0(3) . . ?
C12 C10 C11 119.7(3) . . ?
C10 C12 C2 122.4(3) . . ?
C10 C12 C6 118.9(3) . . ?
C2 C12 C6 118.6(3) . . ?
C15 C14 C24 121.0(3) . . ?
C15 C14 C13 119.2(3) . . ?
C24 C14 C13 119.8(3) . . ?
O6 C13 N4 121.1(3) . . ?
O6 C13 C14 123.4(3) . . ?
N4 C13 C14 115.5(3) . . ?
O2 C1 N1 119.8(3) . . ?
O2 C1 C2 126.5(3) . . ?
N1 C1 C2 113.7(3) . . ?
C19 C18 C24 118.7(3) . . ?
C19 C18 C17 122.4(3) . . ?
C24 C18 C17 119.0(3) . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
O7 C23 N4 118.8(3) . . ?
O7 C23 C22 124.8(3) . . ?
N4 C23 C22 116.4(3) . . ?
C21 C22 C24 120.7(3) . . ?
C21 C22 C23 119.8(3) . . ?
C24 C22 C23 119.4(3) . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C8 C7 C6 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
O1 C11 N1 119.5(3) . . ?
O1 C11 C10 125.9(3) . . ?
N1 C11 C10 114.6(3) . . ?
C3 C2 C12 120.8(3) . . ?
C3 C2 C1 118.8(3) . . ?
C12 C2 C1 120.3(3) . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C7 C6 C5 123.5(3) . . ?
C7 C6 C12 118.3(3) . . ?
C5 C6 C12 118.2(3) . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C10 C12 C2 179.1(3) . . . . ?
C11 C10 C12 C2 0.6(4) . . . . ?
C9 C10 C12 C6 -0.1(5) . . . . ?
C11 C10 C12 C6 -178.6(3) . . . . ?
C22 C24 C14 C15 179.4(3) . . . . ?
C18 C24 C14 C15 -0.5(5) . . . . ?
C22 C24 C14 C13 -0.1(4) . . . . ?
C18 C24 C14 C13 -179.9(3) . . . . ?
C23 N4 C13 O6 175.7(3) . . . . ?
N5 N4 C13 O6 -2.3(5) . . . . ?
C23 N4 C13 C14 -3.0(5) . . . . ?
N5 N4 C13 C14 179.0(3) . . . . ?
C15 C14 C13 O6 2.5(5) . . . . ?
C24 C14 C13 O6 -178.0(3) . . . . ?
C15 C14 C13 N4 -178.8(3) . . . . ?
C24 C14 C13 N4 0.7(4) . . . . ?
C11 N1 C1 O2 -179.2(3) . . . . ?
N2 N1 C1 O2 4.0(5) . . . . ?
C11 N1 C1 C2 0.5(5) . . . . ?
N2 N1 C1 C2 -176.2(3) . . . . ?
C22 C24 C18 C19 -0.7(5) . . . . ?
C14 C24 C18 C19 179.1(3) . . . . ?
C22 C24 C18 C17 -179.3(3) . . . . ?
C14 C24 C18 C17 0.6(5) . . . . ?
C24 C14 C15 C16 0.3(5) . . . . ?
C13 C14 C15 C16 179.7(3) . . . . ?
C13 N4 C23 O7 -176.2(3) . . . . ?
N5 N4 C23 O7 1.7(5) . . . . ?
C13 N4 C23 C22 4.3(5) . . . . ?
N5 N4 C23 C22 -177.7(3) . . . . ?
C14 C24 C22 C21 -178.7(3) . . . . ?
C18 C24 C22 C21 1.1(5) . . . . ?
C14 C24 C22 C23 1.5(4) . . . . ?
C18 C24 C22 C23 -178.6(3) . . . . ?
O7 C23 C22 C21 -2.6(5) . . . . ?
N4 C23 C22 C21 176.8(3) . . . . ?
O7 C23 C22 C24 177.2(4) . . . . ?
N4 C23 C22 C24 -3.4(4) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C1 N1 C11 O1 179.7(4) . . . . ?
N2 N1 C11 O1 -3.5(5) . . . . ?
C1 N1 C11 C10 -0.6(5) . . . . ?
N2 N1 C11 C10 176.2(3) . . . . ?
C9 C10 C11 O1 1.2(5) . . . . ?
C12 C10 C11 O1 179.7(4) . . . . ?
C9 C10 C11 N1 -178.5(3) . . . . ?
C12 C10 C11 N1 0.0(4) . . . . ?
C10 C12 C2 C3 -179.0(3) . . . . ?
C6 C12 C2 C3 0.2(5) . . . . ?
C10 C12 C2 C1 -0.7(4) . . . . ?
C6 C12 C2 C1 178.5(3) . . . . ?
O2 C1 C2 C3 -1.8(5) . . . . ?
N1 C1 C2 C3 178.5(3) . . . . ?
O2 C1 C2 C12 179.9(3) . . . . ?
N1 C1 C2 C12 0.2(4) . . . . ?
C6 C7 C8 C9 0.9(6) . . . . ?
C12 C10 C9 C8 1.0(5) . . . . ?
C11 C10 C9 C8 179.4(3) . . . . ?
C7 C8 C9 C10 -1.3(6) . . . . ?
C24 C22 C21 C20 -1.5(5) . . . . ?
C23 C22 C21 C20 178.3(3) . . . . ?
C8 C7 C6 C5 -179.1(4) . . . . ?
C8 C7 C6 C12 0.0(5) . . . . ?
C4 C5 C6 C7 179.2(3) . . . . ?
C4 C5 C6 C12 0.1(6) . . . . ?
C10 C12 C6 C7 -0.3(4) . . . . ?
C2 C12 C6 C7 -179.6(3) . . . . ?
C10 C12 C6 C5 178.8(3) . . . . ?
C2 C12 C6 C5 -0.5(5) . . . . ?
C24 C18 C19 C20 0.7(5) . . . . ?
C17 C18 C19 C20 179.2(4) . . . . ?
C12 C2 C3 C4 0.4(5) . . . . ?
C1 C2 C3 C4 -177.9(3) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C19 C18 C17 C16 -179.0(3) . . . . ?
C24 C18 C17 C16 -0.5(5) . . . . ?
C6 C5 C4 C3 0.5(6) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C18 C19 C20 C21 -1.1(6) . . . . ?
C22 C21 C20 C19 1.5(6) . . . . ?

_refine_diff_density_max         0.205
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_polymorph2
_database_code_depnum_ccdc_archive 'CCDC 2168737'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16 N4 O4'
_chemical_formula_weight         424.41

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'

_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                   7.3070(6)
_cell_length_b                   9.3649(7)
_cell_length_c                   14.6557(10)
_cell_angle_alpha                81.676(3)
_cell_angle_beta                 80.506(3)
_cell_angle_gamma                69.460(3)
_cell_volume                     922.15(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7854
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      26.78

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.107
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            28420
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.415
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3249
_reflns_number_gt                2474
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0641P)²+0.3411P] 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         3249
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
O3 O 0.7768(2) 0.57267(17) 0.70287(10) 0.0560(4) Uani 1 1 d . . . . .
O2 O 0.3823(2) 0.85035(19) 0.79196(11) 0.0596(5) Uani 1 1 d . . . . .
O4 O 0.6551(3) 0.86644(17) 0.43364(11) 0.0593(5) Uani 1 1 d . . . . .
N3 N 0.7095(2) 0.71488(17) 0.56740(11) 0.0401(4) Uani 1 1 d . . . . .
N1 N 0.4430(3) 0.76786(18) 0.93966(12) 0.0454(4) Uani 1 1 d . . . . .
O1 O 0.5103(3) 0.67821(18) 1.08652(12) 0.0672(5) Uani 1 1 d . . . . .
N4 N 0.6857(3) 0.84607(19) 0.61244(14) 0.0538(5) Uani 1 1 d . . . . .
H4A H 0.616235 0.928869 0.582199 0.065 Uiso 1 1 d R U . . .
H4B H 0.625463 0.838909 0.668229 0.065 Uiso 1 1 d R U . . .
C12 C 0.2082(3) 1.0539(2) 0.99822(14) 0.0371(5) Uani 1 1 d . . . . .
C2 C 0.2297(3) 1.0292(2) 0.90402(13) 0.0381(5) Uani 1 1 d . . . . .
C24 C 0.7571(3) 0.4575(2) 0.48012(14) 0.0381(5) Uani 1 1 d . . . . .
N2 N 0.5693(3) 0.6236(2) 0.91058(16) 0.0642(6) Uani 1 1 d . . . . .
H2A H 0.507172 0.558052 0.918754 0.077 Uiso 1 1 d R U . . .
H2B H 0.611063 0.634582 0.851914 0.077 Uiso 1 1 d R U . . .
C14 C 0.7841(3) 0.4412(2) 0.57456(14) 0.0384(5) Uani 1 1 d . . . . .
C22 C 0.7123(3) 0.6017(2) 0.42868(14) 0.0398(5) Uani 1 1 d . . . . .
C1 C 0.3543(3) 0.8790(2) 0.87264(15) 0.0423(5) Uani 1 1 d . . . . .
C13 C 0.7597(3) 0.5766(2) 0.62135(14) 0.0400(5) Uani 1 1 d . . . . .
C23 C 0.6908(3) 0.7381(2) 0.47357(14) 0.0414(5) Uani 1 1 d . . . . .
C10 C 0.3053(3) 0.9368(2) 1.06306(14) 0.0416(5) Uani 1 1 d . . . . .
C11 C 0.4276(3) 0.7848(2) 1.03353(15) 0.0458(5) Uani 1 1 d . . . . .
C6 C 0.0874(3) 1.1991(2) 1.02795(15) 0.0447(5) Uani 1 1 d . . . . .
C18 C 0.7692(3) 0.3271(2) 0.43750(16) 0.0463(5) Uani 1 1 d . . . . .
C3 C 0.1350(3) 1.1434(2) 0.84168(15) 0.0487(5) Uani 1 1 d . . . . .
H3 H 0.150206 1.125952 0.779554 0.058 Uiso 1 1 calc R U . . .
C15 C 0.8231(3) 0.3001(2) 0.62425(17) 0.0517(6) Uani 1 1 d . . . . .
H15 H 0.841254 0.289760 0.686510 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6808(3) 0.6156(3) 0.33773(15) 0.0526(6) Uani 1 1 d . . . . .
H21 H 0.650651 0.711218 0.303909 0.063 Uiso 1 1 calc R U . . .
C9 C 0.2826(4) 0.9652(3) 1.15445(16) 0.0554(6) Uani 1 1 d . . . . .
H9 H 0.346856 0.888357 1.197464 0.067 Uiso 1 1 calc R U . . .
C5 C -0.0091(3) 1.3137(2) 0.96080(18) 0.0536(6) Uani 1 1 d . . . . .
H5 H -0.090227 1.408960 0.979045 0.064 Uiso 1 1 calc R U . . .
C17 C 0.8086(3) 0.1850(2) 0.49160(19) 0.0590(7) Uani 1 1 d . . . . .
H17 H 0.816102 0.098654 0.464784 0.071 Uiso 1 1 calc R U . . .
C4 C 0.0149(3) 1.2868(3) 0.87052(18) 0.0549(6) Uani 1 1 d . . . . .
H4 H -0.048664 1.363772 0.827406 0.066 Uiso 1 1 calc R U . . .
C7 C 0.0689(4) 1.2220(3) 1.12162(17) 0.0569(6) Uani 1 1 d . . . . .
H7 H -0.009698 1.316477 1.142007 0.068 Uiso 1 1 calc R U . . .
C8 C 0.1642(4) 1.1081(3) 1.18341(17) 0.0617(7) Uani 1 1 d . . . . .
H8 H 0.150439 1.125512 1.245460 0.074 Uiso 1 1 calc R U . . .
C19 C 0.7368(3) 0.3473(3) 0.34357(18) 0.0601(7) Uani 1 1 d . . . . .
H19 H 0.745193 0.263106 0.314274 0.072 Uiso 1 1 calc R U . . .
C20 C 0.6936(4) 0.4876(3) 0.29527(17) 0.0622(7) Uani 1 1 d . . . . .
H20 H 0.672293 0.498685 0.233405 0.075 Uiso 1 1 calc R U . . .
C16 C 0.8357(4) 0.1720(3) 0.58216(19) 0.0619(7) Uani 1 1 d . . . . .
H16 H 0.863018 0.076938 0.616491 0.074 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
O3 C13 1.216(2) . ?
O2 C1 1.219(2) . ?
O4 C23 1.217(2) . ?
N3 C13 1.379(3) . ?
N3 C23 1.383(3) . ?
N3 N4 1.422(2) . ?
N1 C1 1.382(3) . ?
N1 C11 1.389(3) . ?
N1 N2 1.421(2) . ?
O1 C11 1.213(2) . ?
N4 H4A 0.8683 . ?
N4 H4B 0.8677 . ?
C12 C2 1.407(3) . ?
C12 C10 1.409(3) . ?
C12 C6 1.421(3) . ?
C2 C3 1.365(3) . ?
C2 C1 1.473(3) . ?
C24 C22 1.406(3) . ?
C24 C14 1.409(3) . ?
C24 C18 1.419(3) . ?
N2 H2A 0.8685 . ?
N2 H2B 0.8676 . ?
C14 C15 1.372(3) . ?
C14 C13 1.471(3) . ?
C22 C21 1.370(3) . ?
C22 C23 1.469(3) . ?
C10 C9 1.375(3) . ?
C10 C11 1.473(3) . ?
C6 C7 1.397(3) . ?
C6 C5 1.418(3) . ?
C18 C17 1.409(3) . ?
C18 C19 1.410(3) . ?
C3 C4 1.402(3) . ?
C3 H3 0.9300 . ?
C15 C16 1.394(3) . ?
C15 H15 0.9300 . ?
C21 C20 1.397(3) . ?
C21 H21 0.9300 . ?
C9 C8 1.397(3) . ?
C9 H9 0.9300 . ?
C5 C4 1.354(3) . ?
C5 H5 0.9300 . ?
C17 C16 1.356(4) . ?
C17 H17 0.9300 . ?
C4 H4 0.9300 . ?
C7 C8 1.360(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C19 C20 1.357(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
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
C13 N3 C23 126.98(16) . . ?
C13 N3 N4 116.06(16) . . ?
C23 N3 N4 116.85(16) . . ?
C1 N1 C11 126.23(17) . . ?
C1 N1 N2 117.86(18) . . ?
C11 N1 N2 115.85(17) . . ?
N3 N4 H4A 110.6 . . ?
N3 N4 H4B 109.7 . . ?
H4A N4 H4B 108.5 . . ?
C2 C12 C10 120.76(19) . . ?
C2 C12 C6 119.44(18) . . ?
C10 C12 C6 119.79(19) . . ?
C3 C2 C12 120.35(19) . . ?
C3 C2 C1 119.85(19) . . ?
C12 C2 C1 119.80(18) . . ?
C22 C24 C14 120.82(18) . . ?
C22 C24 C18 119.78(19) . . ?
C14 C24 C18 119.37(19) . . ?
N1 N2 H2A 110.9 . . ?
N1 N2 H2B 109.3 . . ?
H2A N2 H2B 108.4 . . ?
C15 C14 C24 120.01(19) . . ?
C15 C14 C13 119.84(19) . . ?
C24 C14 C13 120.06(17) . . ?
C21 C22 C24 119.8(2) . . ?
C21 C22 C23 120.12(19) . . ?
C24 C22 C23 120.02(18) . . ?
O2 C1 N1 119.85(19) . . ?
O2 C1 C2 123.34(19) . . ?
N1 C1 C2 116.81(18) . . ?
O3 C13 N3 119.94(18) . . ?
O3 C13 C14 124.11(18) . . ?
N3 C13 C14 115.92(17) . . ?
O4 C23 N3 119.91(19) . . ?
O4 C23 C22 124.0(2) . . ?
N3 C23 C22 116.04(17) . . ?
C9 C10 C12 119.3(2) . . ?
C9 C10 C11 120.35(19) . . ?
C12 C10 C11 120.35(19) . . ?
O1 C11 N1 120.5(2) . . ?
O1 C11 C10 123.4(2) . . ?
N1 C11 C10 116.03(17) . . ?
C7 C6 C5 123.2(2) . . ?
C7 C6 C12 118.7(2) . . ?
C5 C6 C12 118.1(2) . . ?
C17 C18 C19 123.3(2) . . ?
C17 C18 C24 118.4(2) . . ?
C19 C18 C24 118.2(2) . . ?
C2 C3 C4 120.6(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C16 C17 C18 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.6(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C20 C19 C18 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C12 C2 C3 179.97(19) . . . . ?
C6 C12 C2 C3 -0.2(3) . . . . ?
C10 C12 C2 C1 0.3(3) . . . . ?
C6 C12 C2 C1 -179.92(17) . . . . ?
C22 C24 C14 C15 178.44(19) . . . . ?
C18 C24 C14 C15 0.5(3) . . . . ?
C22 C24 C14 C13 1.8(3) . . . . ?
C18 C24 C14 C13 -176.14(18) . . . . ?
C14 C24 C22 C21 -178.04(18) . . . . ?
C18 C24 C22 C21 -0.1(3) . . . . ?
C14 C24 C22 C23 -0.7(3) . . . . ?
C18 C24 C22 C23 177.27(18) . . . . ?
C11 N1 C1 O2 178.70(19) . . . . ?
N2 N1 C1 O2 1.7(3) . . . . ?
C11 N1 C1 C2 -0.9(3) . . . . ?
N2 N1 C1 C2 -177.89(18) . . . . ?
C3 C2 C1 O2 1.6(3) . . . . ?
C12 C2 C1 O2 -178.71(19) . . . . ?
C3 C2 C1 N1 -178.84(19) . . . . ?
C12 C2 C1 N1 0.8(3) . . . . ?
C23 N3 C13 O3 177.69(19) . . . . ?
N4 N3 C13 O3 1.5(3) . . . . ?
C23 N3 C13 C14 -3.9(3) . . . . ?
N4 N3 C13 C14 179.96(17) . . . . ?
C15 C14 C13 O3 2.0(3) . . . . ?
C24 C14 C13 O3 178.6(2) . . . . ?
C15 C14 C13 N3 -176.38(19) . . . . ?
C24 C14 C13 N3 0.2(3) . . . . ?
C13 N3 C23 O4 -176.33(19) . . . . ?
N4 N3 C23 O4 -0.2(3) . . . . ?
C13 N3 C23 C22 4.9(3) . . . . ?
N4 N3 C23 C22 -178.90(17) . . . . ?
C21 C22 C23 O4 -3.8(3) . . . . ?
C24 C22 C23 O4 178.9(2) . . . . ?
C21 C22 C23 N3 174.90(18) . . . . ?
C24 C22 C23 N3 -2.4(3) . . . . ?
C2 C12 C10 C9 179.38(18) . . . . ?
C6 C12 C10 C9 -0.4(3) . . . . ?
C2 C12 C10 C11 -1.4(3) . . . . ?
C6 C12 C10 C11 178.77(17) . . . . ?
C1 N1 C11 O1 179.1(2) . . . . ?
N2 N1 C11 O1 -3.9(3) . . . . ?
C1 N1 C11 C10 -0.2(3) . . . . ?
N2 N1 C11 C10 176.84(18) . . . . ?
C9 C10 C11 O1 1.3(3) . . . . ?
C12 C10 C11 O1 -177.9(2) . . . . ?
C9 C10 C11 N1 -179.41(19) . . . . ?
C12 C10 C11 N1 1.4(3) . . . . ?
C2 C12 C6 C7 -179.53(19) . . . . ?
C10 C12 C6 C7 0.3(3) . . . . ?
C2 C12 C6 C5 0.7(3) . . . . ?
C10 C12 C6 C5 -179.51(19) . . . . ?
C22 C24 C18 C17 -178.14(19) . . . . ?
C14 C24 C18 C17 -0.2(3) . . . . ?
C22 C24 C18 C19 0.5(3) . . . . ?
C14 C24 C18 C19 178.46(19) . . . . ?
C12 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C3 C4 179.64(19) . . . . ?
C24 C14 C15 C16 -0.2(3) . . . . ?
C13 C14 C15 C16 176.4(2) . . . . ?
C24 C22 C21 C20 -0.3(3) . . . . ?
C23 C22 C21 C20 -177.6(2) . . . . ?
C12 C10 C9 C8 0.3(3) . . . . ?
C11 C10 C9 C8 -178.9(2) . . . . ?
C7 C6 C5 C4 179.3(2) . . . . ?
C12 C6 C5 C4 -0.9(3) . . . . ?
C19 C18 C17 C16 -179.0(2) . . . . ?
C24 C18 C17 C16 -0.4(3) . . . . ?
C6 C5 C4 C3 0.7(4) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C5 C6 C7 C8 179.8(2) . . . . ?
C12 C6 C7 C8 0.0(3) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C10 C9 C8 C7 0.0(4) . . . . ?
C17 C18 C19 C20 178.0(2) . . . . ?
C24 C18 C19 C20 -0.5(3) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C22 C21 C20 C19 0.2(4) . . . . ?
C18 C17 C16 C15 0.7(4) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?

_refine_diff_density_max         0.195
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_[CuL4](NO3)2
_database_code_depnum_ccdc_archive 'CCDC 2195313'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_audit_creation_date             2022-07-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H32 Cu N8 O8, 2(N O3)0.135[H2O]'
_chemical_formula_sum            'C3.43 H2.29 Cu0.07 N0.71 O'
_chemical_formula_weight         74.03
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5784(5)
_cell_length_b                   11.6201(8)
_cell_length_c                   13.5062(9)
_cell_angle_alpha                77.550(2)
_cell_angle_beta                 84.286(2)
_cell_angle_gamma                76.406(2)
_cell_volume                     1127.38(13)
_cell_formula_units_Z            14
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            greenishblue
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             531
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35467
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.077
_diffrn_reflns_theta_max         25.077
_diffrn_reflns_theta_min         2.155
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3551
_reflns_number_total             3983
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.758
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         3983
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1029P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1830
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 N6(H6A,H6B), N8(H8A,H8B)
1.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C11(H11), C1(H1), C24(H24), C17(H17), C25(H25), C3(H3),
 C13(H13), C4(H4), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu01 Cu 0.500000 0.500000 0.500000 0.0355(2) Uani 1 2 d S . P . .
O6 O 0.4820(3) 0.5612(2) 0.6526(2) 0.0404(6) Uani 1 1 d . . . . .
O7 O 1.0558(3) 0.3727(3) 0.4661(2) 0.0443(6) Uani 1 1 d . . . . .
O8 O 0.5680(4) 0.2028(3) 0.5278(2) 0.0502(7) Uani 1 1 d . . . . .
N5 N 0.2475(4) 0.4669(3) 0.6728(2) 0.0342(6) Uani 1 1 d . . . . .
O5 O 0.0295(4) 0.3588(3) 0.6932(2) 0.0557(8) Uani 1 1 d . . . . .
N6 N 0.3331(4) 0.4050(3) 0.5949(2) 0.0378(7) Uani 1 1 d . . . . .
H6A H 0.248474 0.393465 0.559089 0.045 Uiso 1 1 calc R U . . .
H6B H 0.397790 0.332852 0.622722 0.045 Uiso 1 1 calc R U . . .
N7 N 0.8172(4) 0.2830(3) 0.4956(2) 0.0383(7) Uani 1 1 d . . . . .
N8 N 0.7298(4) 0.3704(3) 0.5541(2) 0.0397(7) Uani 1 1 d . . . . .
H8A H 0.812153 0.409761 0.563860 0.048 Uiso 1 1 calc R U . . .
H8B H 0.698156 0.330669 0.614796 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3405(4) 0.5445(3) 0.6994(3) 0.0337(7) Uani 1 1 d . . . . .
C6 C 0.8073(5) 0.1104(3) 0.4229(3) 0.0370(8) Uani 1 1 d . . . . .
C8 C 0.9821(5) 0.1152(3) 0.3767(3) 0.0357(8) Uani 1 1 d . . . . .
C7 C 0.7171(5) 0.1981(3) 0.4859(3) 0.0380(8) Uani 1 1 d . . . . .
C22 C 1.0743(5) 0.2030(3) 0.3899(3) 0.0352(8) Uani 1 1 d . . . . .
C10 C 0.9895(5) 0.2914(3) 0.4523(3) 0.0349(8) Uani 1 1 d . . . . .
C9 C 0.0861(5) 0.4357(4) 0.7205(3) 0.0397(8) Uani 1 1 d . . . . .
C18 C 0.2539(5) 0.6069(3) 0.7808(3) 0.0362(8) Uani 1 1 d . . . . .
C20 C 0.0830(5) 0.5882(3) 0.8256(3) 0.0388(8) Uani 1 1 d . . . . .
C23 C -0.0017(5) 0.5045(4) 0.7984(3) 0.0413(9) Uani 1 1 d . . . . .
C2 C 1.0661(5) 0.0301(3) 0.3158(3) 0.0436(9) Uani 1 1 d . . . . .
C12 C 1.2447(5) 0.2063(4) 0.3434(3) 0.0439(9) Uani 1 1 d . . . . .
H12 H 1.304885 0.264165 0.352378 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7213(6) 0.0241(4) 0.4086(3) 0.0458(9) Uani 1 1 d . . . . .
H5 H 0.606154 0.021810 0.438913 0.055 Uiso 1 1 calc R U . . .
C11 C -0.1675(6) 0.4876(4) 0.8438(3) 0.0536(11) Uani 1 1 d . . . . .
H11 H -0.223433 0.432447 0.825807 0.064 Uiso 1 1 calc R U . . .
C1 C 1.2401(6) 0.0366(4) 0.2698(4) 0.0517(10) Uani 1 1 d . . . . .
H1 H 1.296976 -0.018894 0.229890 0.062 Uiso 1 1 calc R U . . .
C24 C 1.3263(6) 0.1225(4) 0.2826(3) 0.0508(10) Uani 1 1 d . . . . .
H24 H 1.440252 0.125498 0.250815 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3363(6) 0.6851(4) 0.8110(3) 0.0496(10) Uani 1 1 d . . . . .
H17 H 0.448766 0.695916 0.781182 0.060 Uiso 1 1 calc R U . . .
C14 C -0.0026(6) 0.6549(4) 0.9005(3) 0.0514(10) Uani 1 1 d . . . . .
C25 C -0.2506(6) 0.5543(5) 0.9171(4) 0.0653(14) Uani 1 1 d . . . . .
H25 H -0.362243 0.542711 0.947786 0.078 Uiso 1 1 calc R U . . .
O4 O 0.5892(8) 0.2522(5) 0.7445(4) 0.125(2) Uani 1 1 d . . . . .
N9 N 0.5576(9) 0.2564(4) 0.8250(4) 0.0926(19) Uani 1 1 d . . . . .
C3 C 0.9731(6) -0.0574(4) 0.3041(4) 0.0532(10) Uani 1 1 d . . . . .
H3 H 1.027723 -0.114210 0.264952 0.064 Uiso 1 1 calc R U . . .
C13 C -0.1726(7) 0.6353(5) 0.9446(4) 0.0620(13) Uani 1 1 d . . . . .
H13 H -0.231737 0.678697 0.993178 0.074 Uiso 1 1 calc R U . . .
C4 C 0.8042(6) -0.0605(4) 0.3491(4) 0.0544(11) Uani 1 1 d . . . . .
H4 H 0.744547 -0.118683 0.340284 0.065 Uiso 1 1 calc R U . . .
C15 C 0.0877(8) 0.7345(5) 0.9284(4) 0.0676(14) Uani 1 1 d . . . . .
H15 H 0.032487 0.778796 0.977214 0.081 Uiso 1 1 calc R U . . .
C16 C 0.2541(8) 0.7491(5) 0.8860(4) 0.0665(13) Uani 1 1 d . . . . .
H16 H 0.312345 0.801154 0.906867 0.080 Uiso 1 1 calc R U . . .
O1 O 0.4811(8) 0.3276(6) 0.8696(5) 0.139(2) Uani 1 1 d . . . . .
O3 O 0.6910(16) 0.1899(8) 0.8841(6) 0.216(5) 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
Cu01 O6 2.303(2) 2_666 ?
Cu01 O6 2.303(2) . ?
Cu01 N6 2.046(3) 2_666 ?
Cu01 N6 2.046(3) . ?
Cu01 N8 2.093(3) 2_666 ?
Cu01 N8 2.093(3) . ?
O6 C19 1.224(4) . ?
O7 C10 1.224(4) . ?
O8 C7 1.207(4) . ?
N5 N6 1.421(4) . ?
N5 C19 1.389(5) . ?
N5 C9 1.412(4) . ?
O5 C9 1.213(5) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N7 N8 1.422(4) . ?
N7 C7 1.412(5) . ?
N7 C10 1.393(5) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
C19 C18 1.463(5) . ?
C6 C8 1.415(5) . ?
C6 C7 1.470(5) . ?
C6 C5 1.373(5) . ?
C8 C22 1.414(5) . ?
C8 C2 1.417(5) . ?
C22 C10 1.460(5) . ?
C22 C12 1.384(5) . ?
C9 C23 1.471(5) . ?
C18 C20 1.418(5) . ?
C18 C17 1.363(6) . ?
C20 C23 1.409(6) . ?
C20 C14 1.419(5) . ?
C23 C11 1.380(5) . ?
C2 C1 1.412(6) . ?
C2 C3 1.408(6) . ?
C12 H12 0.9300 . ?
C12 C24 1.402(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.398(6) . ?
C11 H11 0.9300 . ?
C11 C25 1.399(7) . ?
C1 H1 0.9300 . ?
C1 C24 1.363(6) . ?
C24 H24 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.396(6) . ?
C14 C13 1.412(7) . ?
C14 C15 1.402(7) . ?
C25 H25 0.9300 . ?
C25 C13 1.352(8) . ?
O4 N9 1.099(6) . ?
N9 O1 1.143(7) . ?
N9 O3 1.335(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(6) . ?
C13 H13 0.9300 . ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.364(7) . ?
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
O6 Cu01 O6 180.0 . 2_666 ?
N6 Cu01 O6 74.23(10) 2_666 2_666 ?
N6 Cu01 O6 74.23(10) . . ?
N6 Cu01 O6 105.77(10) . 2_666 ?
N6 Cu01 O6 105.77(10) 2_666 . ?
N6 Cu01 N6 180.0 . 2_666 ?
N6 Cu01 N8 90.91(13) 2_666 2_666 ?
N6 Cu01 N8 90.91(13) . . ?
N6 Cu01 N8 89.09(13) 2_666 . ?
N6 Cu01 N8 89.09(13) . 2_666 ?
N8 Cu01 O6 93.90(10) . 2_666 ?
N8 Cu01 O6 86.10(10) . . ?
N8 Cu01 O6 93.90(10) 2_666 . ?
N8 Cu01 O6 86.10(10) 2_666 2_666 ?
N8 Cu01 N8 180.0 . 2_666 ?
C19 O6 Cu01 109.1(2) . . ?
C19 N5 N6 116.0(3) . . ?
C19 N5 C9 127.0(3) . . ?
C9 N5 N6 116.8(3) . . ?
Cu01 N6 H6A 109.3 . . ?
Cu01 N6 H6B 109.3 . . ?
N5 N6 Cu01 111.4(2) . . ?
N5 N6 H6A 109.3 . . ?
N5 N6 H6B 109.3 . . ?
H6A N6 H6B 108.0 . . ?
C7 N7 N8 116.0(3) . . ?
C10 N7 N8 117.1(3) . . ?
C10 N7 C7 126.9(3) . . ?
Cu01 N8 H8A 107.5 . . ?
Cu01 N8 H8B 107.5 . . ?
N7 N8 Cu01 119.4(2) . . ?
N7 N8 H8A 107.5 . . ?
N7 N8 H8B 107.5 . . ?
H8A N8 H8B 107.0 . . ?
O6 C19 N5 120.0(3) . . ?
O6 C19 C18 124.0(3) . . ?
N5 C19 C18 116.0(3) . . ?
C8 C6 C7 120.1(3) . . ?
C5 C6 C8 120.0(4) . . ?
C5 C6 C7 119.9(3) . . ?
C6 C8 C2 119.1(3) . . ?
C22 C8 C6 121.4(3) . . ?
C22 C8 C2 119.5(3) . . ?
O8 C7 N7 119.2(3) . . ?
O8 C7 C6 125.5(3) . . ?
N7 C7 C6 115.3(3) . . ?
C8 C22 C10 120.1(3) . . ?
C12 C22 C8 120.3(3) . . ?
C12 C22 C10 119.5(3) . . ?
O7 C10 N7 118.7(3) . . ?
O7 C10 C22 125.1(3) . . ?
N7 C10 C22 116.2(3) . . ?
N5 C9 C23 115.2(3) . . ?
O5 C9 N5 118.9(3) . . ?
O5 C9 C23 125.9(3) . . ?
C20 C18 C19 119.8(3) . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 C20 120.6(3) . . ?
C18 C20 C14 118.7(4) . . ?
C23 C20 C18 121.6(3) . . ?
C23 C20 C14 119.7(4) . . ?
C20 C23 C9 119.9(3) . . ?
C11 C23 C9 119.7(4) . . ?
C11 C23 C20 120.4(4) . . ?
C1 C2 C8 118.4(4) . . ?
C3 C2 C8 118.7(4) . . ?
C3 C2 C1 122.9(4) . . ?
C22 C12 H12 120.0 . . ?
C22 C12 C24 119.9(4) . . ?
C24 C12 H12 120.0 . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C23 C11 H11 120.3 . . ?
C23 C11 C25 119.3(5) . . ?
C25 C11 H11 120.3 . . ?
C2 C1 H1 119.3 . . ?
C24 C1 C2 121.4(4) . . ?
C24 C1 H1 119.3 . . ?
C12 C24 H24 119.7 . . ?
C1 C24 C12 120.5(4) . . ?
C1 C24 H24 119.7 . . ?
C18 C17 H17 119.5 . . ?
C18 C17 C16 120.9(4) . . ?
C16 C17 H17 119.5 . . ?
C13 C14 C20 118.1(4) . . ?
C15 C14 C20 118.4(4) . . ?
C15 C14 C13 123.5(4) . . ?
C11 C25 H25 119.2 . . ?
C13 C25 C11 121.6(4) . . ?
C13 C25 H25 119.2 . . ?
O4 N9 O1 136.1(7) . . ?
O4 N9 O3 112.5(7) . . ?
O1 N9 O3 104.6(7) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C14 C13 H13 119.5 . . ?
C25 C13 C14 121.0(4) . . ?
C25 C13 H13 119.5 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 121.9(4) . . ?
C16 C15 H15 119.0 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16 120.3 . . ?

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
Cu01 O6 C19 N5 17.8(4) . . . . ?
Cu01 O6 C19 C18 -158.9(3) . . . . ?
O6 C19 C18 C20 175.3(3) . . . . ?
O6 C19 C18 C17 -2.9(6) . . . . ?
N5 C19 C18 C20 -1.5(5) . . . . ?
N5 C19 C18 C17 -179.7(3) . . . . ?
N5 C9 C23 C20 -4.4(5) . . . . ?
N5 C9 C23 C11 174.9(4) . . . . ?
O5 C9 C23 C20 177.5(4) . . . . ?
O5 C9 C23 C11 -3.1(6) . . . . ?
N6 N5 C19 O6 4.0(5) . . . . ?
N6 N5 C19 C18 -179.1(3) . . . . ?
N6 N5 C9 O5 0.1(5) . . . . ?
N6 N5 C9 C23 -178.1(3) . . . . ?
N8 N7 C7 O8 -1.1(5) . . . . ?
N8 N7 C7 C6 178.4(3) . . . . ?
N8 N7 C10 O7 -0.3(5) . . . . ?
N8 N7 C10 C22 -178.2(3) . . . . ?
C19 N5 N6 Cu01 -26.7(4) . . . . ?
C19 N5 C9 O5 -174.1(3) . . . . ?
C19 N5 C9 C23 7.7(5) . . . . ?
C19 C18 C20 C23 4.2(5) . . . . ?
C19 C18 C20 C14 -176.6(3) . . . . ?
C19 C18 C17 C16 177.8(4) . . . . ?
C6 C8 C22 C10 -0.1(5) . . . . ?
C6 C8 C22 C12 -179.5(3) . . . . ?
C6 C8 C2 C1 179.6(4) . . . . ?
C6 C8 C2 C3 -0.6(6) . . . . ?
C6 C5 C4 C3 -0.2(7) . . . . ?
C8 C6 C7 O8 179.3(4) . . . . ?
C8 C6 C7 N7 -0.2(5) . . . . ?
C8 C6 C5 C4 0.3(6) . . . . ?
C8 C22 C10 O7 -177.9(3) . . . . ?
C8 C22 C10 N7 -0.2(5) . . . . ?
C8 C22 C12 C24 0.1(6) . . . . ?
C8 C2 C1 C24 -0.3(7) . . . . ?
C8 C2 C3 C4 0.8(7) . . . . ?
C7 N7 N8 Cu01 -67.3(4) . . . . ?
C7 N7 C10 O7 178.1(3) . . . . ?
C7 N7 C10 C22 0.3(5) . . . . ?
C7 C6 C8 C22 0.3(5) . . . . ?
C7 C6 C8 C2 -179.7(3) . . . . ?
C7 C6 C5 C4 -179.9(4) . . . . ?
C22 C8 C2 C1 -0.3(6) . . . . ?
C22 C8 C2 C3 179.4(4) . . . . ?
C22 C12 C24 C1 -0.7(7) . . . . ?
C10 N7 N8 Cu01 111.4(3) . . . . ?
C10 N7 C7 O8 -179.6(3) . . . . ?
C10 N7 C7 C6 -0.1(5) . . . . ?
C10 C22 C12 C24 -179.4(4) . . . . ?
C9 N5 N6 Cu01 158.4(2) . . . . ?
C9 N5 C19 O6 178.3(3) . . . . ?
C9 N5 C19 C18 -4.8(5) . . . . ?
C9 C23 C11 C25 -179.4(4) . . . . ?
C18 C20 C23 C9 -1.1(5) . . . . ?
C18 C20 C23 C11 179.5(4) . . . . ?
C18 C20 C14 C13 -179.9(4) . . . . ?
C18 C20 C14 C15 -1.3(6) . . . . ?
C18 C17 C16 C15 -1.1(8) . . . . ?
C20 C18 C17 C16 -0.4(6) . . . . ?
C20 C23 C11 C25 -0.1(6) . . . . ?
C20 C14 C13 C25 0.8(7) . . . . ?
C20 C14 C15 C16 -0.2(8) . . . . ?
C23 C20 C14 C13 -0.7(6) . . . . ?
C23 C20 C14 C15 177.9(4) . . . . ?
C23 C11 C25 C13 0.1(7) . . . . ?
C2 C8 C22 C10 179.9(3) . . . . ?
C2 C8 C22 C12 0.4(5) . . . . ?
C2 C1 C24 C12 0.8(7) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C12 C22 C10 O7 1.6(6) . . . . ?
C12 C22 C10 N7 179.3(3) . . . . ?
C5 C6 C8 C22 -180.0(3) . . . . ?
C5 C6 C8 C2 0.1(5) . . . . ?
C5 C6 C7 O8 -0.5(6) . . . . ?
C5 C6 C7 N7 -180.0(3) . . . . ?
C11 C25 C13 C14 -0.5(8) . . . . ?
C1 C2 C3 C4 -179.5(4) . . . . ?
C17 C18 C20 C23 -177.6(4) . . . . ?
C17 C18 C20 C14 1.6(6) . . . . ?
C14 C20 C23 C9 179.7(3) . . . . ?
C14 C20 C23 C11 0.4(6) . . . . ?
C14 C15 C16 C17 1.4(8) . . . . ?
C3 C2 C1 C24 180.0(4) . . . . ?
C13 C14 C15 C16 178.3(5) . . . . ?
C15 C14 C13 C25 -177.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Cdcomplex
_database_code_depnum_ccdc_archive 'CCDC 2168740'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H40 Cd N12 O16'
_chemical_formula_weight         1297.44

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                   13.2629(7)
_cell_length_b                   14.3481(8)
_cell_length_c                   16.6357(10)
_cell_angle_alpha                96.631(5)
_cell_angle_beta                 104.242(5)
_cell_angle_gamma                116.913(5)
_cell_volume                     2640.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4679
_cell_measurement_theta_min      2.6470
_cell_measurement_theta_max      24.3220

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.504
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.46852
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2760
_diffrn_reflns_number            21716
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.360
_diffrn_reflns_theta_max         28.810
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12073
_reflns_number_gt                7897
_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       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+0.9088P] 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         12073
_refine_ls_number_parameters     804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1784
_refine_ls_wR_factor_gt          0.1457
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Cd Cd 0.65092(3) 0.51284(3) 0.25298(2) 0.04293(13) Uani 1 1 d . . . . .
O9 O 0.8233(3) 0.3814(3) 0.0535(2) 0.0634(10) Uani 1 1 d . . . . .
O12 O 0.4793(3) 0.3400(3) 0.1761(2) 0.0520(8) Uani 1 1 d . . . . .
O1 O 0.5505(3) 0.5995(3) 0.2958(2) 0.0539(9) Uani 1 1 d . . . . .
O2 O 0.4710(4) 0.6667(3) 0.0351(3) 0.0695(11) Uani 1 1 d . . . . .
O6 O 0.3116(3) 0.3925(3) 0.3076(2) 0.0628(10) Uani 1 1 d . . . . .
O14 O 0.8207(3) 0.6893(3) 0.2924(3) 0.0602(10) Uani 1 1 d . . . . .
O8 O 0.7964(3) 0.4649(3) 0.3153(2) 0.0546(9) Uani 1 1 d . . . . .
O7 O 0.2385(4) 0.5808(3) 0.4996(3) 0.0727(11) Uani 1 1 d . . . . .
O16 O 0.7859(3) 0.6488(3) 0.4074(3) 0.0685(11) Uani 1 1 d . . . . .
N4 N 0.2745(4) 0.4885(3) 0.4011(3) 0.0495(10) Uani 1 1 d . . . . .
N10 N 0.4643(3) 0.3101(3) 0.3051(2) 0.0379(8) Uani 1 1 d . . . . .
N6 N 0.8029(3) 0.4150(3) 0.1832(3) 0.0430(9) Uani 1 1 d . . . . .
N1 N 0.5141(3) 0.6369(3) 0.1666(3) 0.0423(9) Uani 1 1 d . . . . .
O10 O 0.6369(4) 0.0179(3) 0.0581(3) 0.0764(12) Uani 1 1 d . . . . .
N12 N 0.8510(4) 0.7128(3) 0.3732(3) 0.0544(11) Uani 1 1 d . . . . .
N8 N 0.6164(4) 0.1119(3) 0.1653(3) 0.0518(10) Uani 1 1 d . . . . .
O13 O 0.4483(4) 0.2862(3) 0.4338(3) 0.0753(12) Uani 1 1 d . . . . .
N2 N 0.5499(3) 0.5646(3) 0.1356(3) 0.0470(9) Uani 1 1 d . . . . .
H2A H 0.599617 0.595813 0.107253 0.056 Uiso 1 1 calc R U . . .
H2B H 0.485572 0.505273 0.098898 0.056 Uiso 1 1 calc R U . . .
O15 O 0.9435(4) 0.7974(3) 0.4178(3) 0.0831(14) Uani 1 1 d . . . . .
N11 N 0.5699(4) 0.4101(3) 0.3463(3) 0.0498(10) Uani 1 1 d . . . . .
H11A H 0.625256 0.398077 0.378084 0.060 Uiso 1 1 calc R U . . .
H11B H 0.554873 0.449484 0.381854 0.060 Uiso 1 1 calc R U . . .
C26 C 0.8962(4) 0.3656(3) 0.3036(3) 0.0392(10) Uani 1 1 d . . . . .
N5 N 0.3265(4) 0.4529(4) 0.4677(3) 0.0656(13) Uani 1 1 d . . . . .
H5A H 0.275253 0.419695 0.492538 0.079 Uiso 1 1 d R U . . .
H5B H 0.346279 0.408382 0.445921 0.079 Uiso 1 1 d R U . . .
N7 N 0.7344(4) 0.4624(3) 0.1507(3) 0.0513(11) Uani 1 1 d . . . . .
H7A H 0.674449 0.416018 0.103046 0.062 Uiso 1 1 calc R U . . .
H7B H 0.780471 0.521322 0.136519 0.062 Uiso 1 1 calc R U . . .
O11 O 0.5864(4) 0.2042(4) 0.2666(3) 0.0822(13) Uani 1 1 d . . . . .
C36 C 0.9282(4) 0.3110(3) 0.2470(3) 0.0412(10) Uani 1 1 d . . . . .
N3 N 0.7885(5) 0.6775(4) 0.0421(4) 0.0630(12) Uani 1 1 d . . . . .
C14 C 0.2265(4) 0.4952(4) 0.2520(3) 0.0395(10) Uani 1 1 d . . . . .
C34 C 0.9033(4) 0.3124(4) 0.1595(3) 0.0453(11) Uani 1 1 d . . . . .
C24 C 0.1793(4) 0.5627(4) 0.2715(3) 0.0412(10) Uani 1 1 d . . . . .
C13 C 0.2736(4) 0.4539(4) 0.3191(3) 0.0461(11) Uani 1 1 d . . . . .
C11 C 0.4727(4) 0.6871(4) 0.1081(3) 0.0484(12) Uani 1 1 d . . . . .
C35 C 0.8424(4) 0.3703(4) 0.1256(3) 0.0447(11) Uani 1 1 d . . . . .
N9 N 0.5716(4) 0.1577(4) 0.1045(3) 0.0686(13) Uani 1 1 d . . . . .
H9A H 0.516437 0.107166 0.059851 0.082 Uiso 1 1 d R U . . .
H9B H 0.541818 0.191526 0.127511 0.082 Uiso 1 1 d R U . . .
C50 C 0.3155(4) 0.1761(4) 0.1730(3) 0.0431(11) Uani 1 1 d . . . . .
O3 O 0.6920(5) 0.5981(5) 0.0130(4) 0.1147(18) Uani 1 1 d . . . . .
C2 C 0.4863(4) 0.7276(4) 0.2857(3) 0.0416(10) Uani 1 1 d . . . . .
C10 C 0.4347(4) 0.7597(4) 0.1431(3) 0.0484(12) Uani 1 1 d . . . . .
C49 C 0.4252(4) 0.2813(4) 0.2167(3) 0.0386(10) Uani 1 1 d . . . . .
C12 C 0.4420(4) 0.7782(4) 0.2296(3) 0.0441(11) Uani 1 1 d . . . . .
C27 C 0.9244(4) 0.3673(4) 0.3884(3) 0.0496(12) Uani 1 1 d . . . . .
H27 H 0.903149 0.403736 0.424825 0.060 Uiso 1 1 calc R U . . .
C60 C 0.2544(4) 0.1105(4) 0.2213(3) 0.0415(11) Uani 1 1 d . . . . .
C23 C 0.2325(4) 0.5556(4) 0.4245(4) 0.0499(12) Uani 1 1 d . . . . .
C22 C 0.1794(4) 0.5915(4) 0.3553(3) 0.0458(11) Uani 1 1 d . . . . .
C1 C 0.5195(4) 0.6502(4) 0.2519(3) 0.0412(10) Uani 1 1 d . . . . .
C58 C 0.2972(4) 0.1452(4) 0.3117(4) 0.0491(12) Uani 1 1 d . . . . .
C48 C 0.7181(4) 0.0328(4) 0.2860(4) 0.0543(13) Uani 1 1 d . . . . .
C30 C 0.9892(4) 0.2564(4) 0.2806(4) 0.0485(12) Uani 1 1 d . . . . .
C25 C 0.8285(4) 0.4189(4) 0.2694(3) 0.0407(10) Uani 1 1 d . . . . .
C15 C 0.2261(4) 0.4676(4) 0.1700(3) 0.0500(12) Uani 1 1 d . . . . .
H15 H 0.256567 0.422871 0.157271 0.060 Uiso 1 1 calc R U . . .
C51 C 0.2725(5) 0.1412(4) 0.0853(4) 0.0590(14) Uani 1 1 d . . . . .
H51 H 0.312356 0.185172 0.053672 0.071 Uiso 1 1 calc R U . . .
C47 C 0.6521(4) 0.0425(4) 0.1342(4) 0.0540(13) Uani 1 1 d . . . . .
C59 C 0.4068(5) 0.2497(4) 0.3562(3) 0.0488(12) Uani 1 1 d . . . . .
C18 C 0.1289(4) 0.5989(4) 0.2052(4) 0.0497(12) Uani 1 1 d . . . . .
C38 C 0.6782(4) 0.1024(4) 0.3131(4) 0.0536(13) Uani 1 1 d . . . . .
C3 C 0.4963(4) 0.7476(4) 0.3704(3) 0.0528(12) Uani 1 1 d . . . . .
H3 H 0.525896 0.714058 0.406333 0.063 Uiso 1 1 calc R U . . .
C46 C 0.7057(4) 0.0015(4) 0.1999(4) 0.0557(14) Uani 1 1 d . . . . .
C29 C 1.0157(4) 0.2593(4) 0.3680(4) 0.0581(15) Uani 1 1 d . . . . .
H29 H 1.054632 0.223239 0.390326 0.070 Uiso 1 1 calc R U . . .
C9 C 0.3898(4) 0.8088(4) 0.0898(4) 0.0603(15) Uani 1 1 d . . . . .
H9 H 0.384399 0.796395 0.032327 0.072 Uiso 1 1 calc R U . . .
C28 C 0.9851(5) 0.3144(5) 0.4209(4) 0.0601(15) Uani 1 1 d . . . . .
H28 H 1.004881 0.316696 0.479027 0.072 Uiso 1 1 calc R U . . .
C6 C 0.4068(4) 0.8498(4) 0.2633(4) 0.0554(14) Uani 1 1 d . . . . .
C37 C 0.6233(5) 0.1438(4) 0.2494(4) 0.0541(13) Uani 1 1 d . . . . .
C16 C 0.1797(5) 0.5066(4) 0.1050(3) 0.0573(13) Uani 1 1 d . . . . .
H16 H 0.181554 0.489161 0.049999 0.069 Uiso 1 1 calc R U . . .
C8 C 0.3521(5) 0.8781(5) 0.1229(5) 0.076(2) Uani 1 1 d . . . . .
H8 H 0.321570 0.910788 0.086724 0.091 Uiso 1 1 calc R U . . .
C17 C 0.1318(5) 0.5700(4) 0.1227(4) 0.0584(14) Uani 1 1 d . . . . .
H17 H 0.100598 0.594591 0.079132 0.070 Uiso 1 1 calc R U . . .
C21 C 0.1294(5) 0.6541(4) 0.3729(4) 0.0626(15) Uani 1 1 d . . . . .
H21 H 0.128549 0.672503 0.428118 0.075 Uiso 1 1 calc R U . . .
C54 C 0.1499(4) 0.0092(4) 0.1788(4) 0.0519(13) Uani 1 1 d . . . . .
C42 C 0.7717(5) -0.0063(5) 0.3485(5) 0.0696(18) Uani 1 1 d . . . . .
C33 C 0.9389(5) 0.2611(4) 0.1074(4) 0.0603(14) Uani 1 1 d . . . . .
H33 H 0.922585 0.262000 0.049919 0.072 Uiso 1 1 calc R U . . .
C4 C 0.4619(5) 0.8187(4) 0.4029(4) 0.0654(15) Uani 1 1 d . . . . .
H4 H 0.469264 0.832589 0.460658 0.078 Uiso 1 1 calc R U . . .
C19 C 0.0796(5) 0.6637(4) 0.2265(4) 0.0627(16) Uani 1 1 d . . . . .
H19 H 0.046606 0.688859 0.184317 0.075 Uiso 1 1 calc R U . . .
C32 C 0.9993(5) 0.2075(4) 0.1395(4) 0.0665(16) Uani 1 1 d . . . . .
H32 H 1.024019 0.174201 0.103564 0.080 Uiso 1 1 calc R U . . .
C7 C 0.3597(5) 0.8976(5) 0.2062(5) 0.0715(18) Uani 1 1 d . . . . .
H7 H 0.333730 0.942984 0.226357 0.086 Uiso 1 1 calc R U . . .
C57 C 0.2357(5) 0.0816(5) 0.3586(4) 0.0694(16) Uani 1 1 d . . . . .
H57 H 0.263161 0.105217 0.418249 0.083 Uiso 1 1 calc R U . . .
C31 C 1.0222(5) 0.2040(4) 0.2234(4) 0.0638(16) Uani 1 1 d . . . . .
H31 H 1.060311 0.166316 0.243414 0.077 Uiso 1 1 calc R U . . .
C20 C 0.0801(5) 0.6897(5) 0.3078(5) 0.0706(18) Uani 1 1 d . . . . .
H20 H 0.046795 0.732060 0.320208 0.085 Uiso 1 1 calc R U . . .
C55 C 0.0896(5) -0.0547(4) 0.2281(5) 0.0687(17) Uani 1 1 d . . . . .
H55 H 0.020908 -0.121793 0.200645 0.082 Uiso 1 1 calc R U . . .
C39 C 0.6893(5) 0.1319(5) 0.3978(4) 0.0713(16) Uani 1 1 d . . . . .
H39 H 0.660771 0.176713 0.414626 0.086 Uiso 1 1 calc R U . . .
C5 C 0.4179(5) 0.8679(4) 0.3510(4) 0.0666(16) Uani 1 1 d . . . . .
H5 H 0.394779 0.914270 0.373721 0.080 Uiso 1 1 calc R U . . .
C41 C 0.7832(6) 0.0259(5) 0.4344(5) 0.089(2) Uani 1 1 d . . . . .
H41 H 0.817915 0.000412 0.475330 0.107 Uiso 1 1 calc R U . . .
C45 C 0.7418(5) -0.0698(4) 0.1743(5) 0.0741(18) Uani 1 1 d . . . . .
H45 H 0.731463 -0.092143 0.116650 0.089 Uiso 1 1 calc R U . . .
C53 C 0.1099(5) -0.0233(4) 0.0879(4) 0.0685(16) Uani 1 1 d . . . . .
H53 H 0.041153 -0.089891 0.058816 0.082 Uiso 1 1 calc R U . . .
C56 C 0.1308(6) -0.0195(5) 0.3154(5) 0.0783(19) Uani 1 1 d . . . . .
H56 H 0.089531 -0.062451 0.346869 0.094 Uiso 1 1 calc R U . . .
C40 C 0.7443(6) 0.0939(5) 0.4591(5) 0.0828(19) Uani 1 1 d . . . . .
H40 H 0.754100 0.115452 0.516744 0.099 Uiso 1 1 calc R U . . .
C52 C 0.1696(5) 0.0406(5) 0.0422(4) 0.0746(17) Uani 1 1 d . . . . .
H52 H 0.142265 0.017531 -0.017525 0.090 Uiso 1 1 calc R U . . .
C43 C 0.8090(6) -0.0773(6) 0.3200(6) 0.095(3) Uani 1 1 d . . . . .
H43 H 0.844500 -0.103473 0.359816 0.114 Uiso 1 1 calc R U . . .
C44 C 0.7947(6) -0.1087(5) 0.2363(6) 0.092(3) Uani 1 1 d . . . . .
H44 H 0.819913 -0.156218 0.219335 0.111 Uiso 1 1 calc R U . . .
O4 O 0.8502(7) 0.7332(6) 0.0084(5) 0.191(4) Uani 1 1 d . . . . .
O5 O 0.8464(9) 0.6844(6) 0.1063(6) 0.248(6) 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
Cd O1 2.364(3) . ?
Cd O14 2.374(4) . ?
Cd O8 2.378(3) . ?
Cd N11 2.378(4) . ?
Cd O12 2.385(3) . ?
Cd N7 2.452(4) . ?
Cd N2 2.471(4) . ?
O9 C35 1.208(5) . ?
O12 C49 1.227(5) . ?
O1 C1 1.216(5) . ?
O2 C11 1.207(6) . ?
O6 C13 1.216(5) . ?
O14 N12 1.260(6) . ?
O8 C25 1.223(5) . ?
O7 C23 1.232(6) . ?
O16 N12 1.247(5) . ?
N4 C23 1.377(6) . ?
N4 C13 1.392(6) . ?
N4 N5 1.428(5) . ?
N10 C49 1.375(6) . ?
N10 C59 1.395(6) . ?
N10 N11 1.404(5) . ?
N6 C25 1.378(6) . ?
N6 N7 1.410(4) . ?
N6 C35 1.418(6) . ?
N1 C1 1.389(6) . ?
N1 N2 1.418(5) . ?
N1 C11 1.423(5) . ?
O10 C47 1.215(6) . ?
N12 O15 1.235(5) . ?
N8 C47 1.383(6) . ?
N8 C37 1.388(7) . ?
N8 N9 1.420(5) . ?
O13 C59 1.217(6) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
C26 C27 1.362(6) . ?
C26 C36 1.418(6) . ?
C26 C25 1.478(5) . ?
N5 H5A 0.8659 . ?
N5 H5B 0.8679 . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
O11 C37 1.211(6) . ?
C36 C34 1.415(7) . ?
C36 C30 1.425(6) . ?
N3 O5 1.115(8) . ?
N3 O4 1.166(7) . ?
N3 O3 1.191(6) . ?
C14 C15 1.374(7) . ?
C14 C24 1.419(6) . ?
C14 C13 1.461(6) . ?
C34 C33 1.373(7) . ?
C34 C35 1.467(6) . ?
C24 C22 1.406(7) . ?
C24 C18 1.419(6) . ?
C11 C10 1.470(7) . ?
N9 H9A 0.8602 . ?
N9 H9B 0.8619 . ?
C50 C51 1.367(7) . ?
C50 C60 1.412(6) . ?
C50 C49 1.470(6) . ?
C2 C3 1.366(7) . ?
C2 C12 1.420(6) . ?
C2 C1 1.469(6) . ?
C10 C9 1.378(6) . ?
C10 C12 1.403(7) . ?
C12 C6 1.422(7) . ?
C27 C28 1.395(6) . ?
C27 H27 0.9300 . ?
C60 C58 1.408(7) . ?
C60 C54 1.411(7) . ?
C23 C22 1.468(7) . ?
C22 C21 1.381(6) . ?
C58 C57 1.383(7) . ?
C58 C59 1.466(7) . ?
C48 C46 1.397(8) . ?
C48 C38 1.404(7) . ?
C48 C42 1.426(7) . ?
C30 C29 1.400(7) . ?
C30 C31 1.414(7) . ?
C15 C16 1.408(7) . ?
C15 H15 0.9300 . ?
C51 C52 1.399(8) . ?
C51 H51 0.9300 . ?
C47 C46 1.480(7) . ?
C18 C17 1.402(7) . ?
C18 C19 1.417(7) . ?
C38 C39 1.376(8) . ?
C38 C37 1.471(7) . ?
C3 C4 1.399(7) . ?
C3 H3 0.9300 . ?
C46 C45 1.379(7) . ?
C29 C28 1.368(8) . ?
C29 H29 0.9300 . ?
C9 C8 1.415(8) . ?
C9 H9 0.9300 . ?
C28 H28 0.9300 . ?
C6 C5 1.410(8) . ?
C6 C7 1.417(7) . ?
C16 C17 1.368(7) . ?
C16 H16 0.9300 . ?
C8 C7 1.351(9) . ?
C8 H8 0.9300 . ?
C17 H17 0.9300 . ?
C21 C20 1.394(8) . ?
C21 H21 0.9300 . ?
C54 C55 1.409(8) . ?
C54 C53 1.416(8) . ?
C42 C41 1.398(10) . ?
C42 C43 1.402(10) . ?
C33 C32 1.401(7) . ?
C33 H33 0.9300 . ?
C4 C5 1.359(8) . ?
C4 H4 0.9300 . ?
C19 C20 1.358(8) . ?
C19 H19 0.9300 . ?
C32 C31 1.366(8) . ?
C32 H32 0.9300 . ?
C7 H7 0.9300 . ?
C57 C56 1.413(8) . ?
C57 H57 0.9300 . ?
C31 H31 0.9300 . ?
C20 H20 0.9300 . ?
C55 C56 1.361(9) . ?
C55 H55 0.9300 . ?
C39 C40 1.412(8) . ?
C39 H39 0.9300 . ?
C5 H5 0.9300 . ?
C41 C40 1.362(10) . ?
C41 H41 0.9300 . ?
C45 C44 1.414(9) . ?
C45 H45 0.9300 . ?
C53 C52 1.360(8) . ?
C53 H53 0.9300 . ?
C56 H56 0.9300 . ?
C40 H40 0.9300 . ?
C52 H52 0.9300 . ?
C43 C44 1.352(10) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd O14 85.96(12) . . ?
O1 Cd O8 139.59(12) . . ?
O14 Cd O8 83.54(12) . . ?
O1 Cd N11 79.61(13) . . ?
O14 Cd N11 127.38(14) . . ?
O8 Cd N11 76.29(13) . . ?
O1 Cd O12 98.27(12) . . ?
O14 Cd O12 164.89(12) . . ?
O8 Cd O12 101.90(12) . . ?
N11 Cd O12 67.73(12) . . ?
O1 Cd N7 151.46(11) . . ?
O14 Cd N7 86.76(14) . . ?
O8 Cd N7 66.50(11) . . ?
N11 Cd N7 125.80(13) . . ?
O12 Cd N7 82.64(13) . . ?
O1 Cd N2 66.45(11) . . ?
O14 Cd N2 88.30(13) . . ?
O8 Cd N2 151.44(12) . . ?
N11 Cd N2 128.90(13) . . ?
O12 Cd N2 80.23(12) . . ?
N7 Cd N2 85.79(12) . . ?
C49 O12 Cd 118.7(3) . . ?
C1 O1 Cd 121.0(3) . . ?
N12 O14 Cd 101.7(3) . . ?
C25 O8 Cd 120.3(3) . . ?
C23 N4 C13 126.3(4) . . ?
C23 N4 N5 116.8(4) . . ?
C13 N4 N5 116.8(4) . . ?
C49 N10 C59 125.6(4) . . ?
C49 N10 N11 116.4(3) . . ?
C59 N10 N11 118.0(4) . . ?
C25 N6 N7 116.7(4) . . ?
C25 N6 C35 125.7(4) . . ?
N7 N6 C35 117.6(4) . . ?
C1 N1 N2 116.5(3) . . ?
C1 N1 C11 125.5(4) . . ?
N2 N1 C11 118.0(4) . . ?
O15 N12 O16 120.5(5) . . ?
O15 N12 O14 120.7(5) . . ?
O16 N12 O14 118.8(5) . . ?
C47 N8 C37 127.0(4) . . ?
C47 N8 N9 115.9(5) . . ?
C37 N8 N9 117.1(4) . . ?
N1 N2 Cd 112.1(3) . . ?
N1 N2 H2A 109.2 . . ?
Cd N2 H2A 109.2 . . ?
N1 N2 H2B 109.2 . . ?
Cd N2 H2B 109.2 . . ?
H2A N2 H2B 107.9 . . ?
N10 N11 Cd 115.1(3) . . ?
N10 N11 H11A 108.5 . . ?
Cd N11 H11A 108.5 . . ?
N10 N11 H11B 108.5 . . ?
Cd N11 H11B 108.5 . . ?
H11A N11 H11B 107.5 . . ?
C27 C26 C36 120.8(4) . . ?
C27 C26 C25 119.8(4) . . ?
C36 C26 C25 119.3(4) . . ?
N4 N5 H5A 110.0 . . ?
N4 N5 H5B 109.6 . . ?
H5A N5 H5B 108.7 . . ?
N6 N7 Cd 113.2(3) . . ?
N6 N7 H7A 108.9 . . ?
Cd N7 H7A 108.9 . . ?
N6 N7 H7B 108.9 . . ?
Cd N7 H7B 108.9 . . ?
H7A N7 H7B 107.8 . . ?
C34 C36 C26 121.2(4) . . ?
C34 C36 C30 120.3(4) . . ?
C26 C36 C30 118.5(4) . . ?
O5 N3 O4 108.3(8) . . ?
O5 N3 O3 116.1(7) . . ?
O4 N3 O3 130.9(7) . . ?
C15 C14 C24 120.1(4) . . ?
C15 C14 C13 120.3(4) . . ?
C24 C14 C13 119.6(4) . . ?
C33 C34 C36 119.4(4) . . ?
C33 C34 C35 120.5(5) . . ?
C36 C34 C35 120.1(4) . . ?
C22 C24 C14 120.5(4) . . ?
C22 C24 C18 120.1(4) . . ?
C14 C24 C18 119.4(4) . . ?
O6 C13 N4 119.0(4) . . ?
O6 C13 C14 124.2(5) . . ?
N4 C13 C14 116.8(4) . . ?
O2 C11 N1 118.5(4) . . ?
O2 C11 C10 125.7(4) . . ?
N1 C11 C10 115.8(4) . . ?
O9 C35 N6 118.9(4) . . ?
O9 C35 C34 125.0(5) . . ?
N6 C35 C34 116.0(4) . . ?
N8 N9 H9A 109.8 . . ?
N8 N9 H9B 109.0 . . ?
H9A N9 H9B 109.4 . . ?
C51 C50 C60 119.7(5) . . ?
C51 C50 C49 120.1(4) . . ?
C60 C50 C49 120.2(4) . . ?
C3 C2 C12 121.2(4) . . ?
C3 C2 C1 119.2(4) . . ?
C12 C2 C1 119.6(4) . . ?
C9 C10 C12 120.0(5) . . ?
C9 C10 C11 119.4(5) . . ?
C12 C10 C11 120.7(4) . . ?
O12 C49 N10 121.8(4) . . ?
O12 C49 C50 121.4(4) . . ?
N10 C49 C50 116.8(4) . . ?
C10 C12 C2 121.2(4) . . ?
C10 C12 C6 120.4(4) . . ?
C2 C12 C6 118.4(5) . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C58 C60 C54 119.7(4) . . ?
C58 C60 C50 120.5(4) . . ?
C54 C60 C50 119.9(5) . . ?
O7 C23 N4 120.2(5) . . ?
O7 C23 C22 123.6(5) . . ?
N4 C23 C22 116.2(4) . . ?
C21 C22 C24 120.0(5) . . ?
C21 C22 C23 119.5(5) . . ?
C24 C22 C23 120.5(4) . . ?
O1 C1 N1 120.6(4) . . ?
O1 C1 C2 122.3(4) . . ?
N1 C1 C2 117.1(4) . . ?
C57 C58 C60 120.2(5) . . ?
C57 C58 C59 119.9(5) . . ?
C60 C58 C59 119.9(4) . . ?
C46 C48 C38 121.3(5) . . ?
C46 C48 C42 120.1(5) . . ?
C38 C48 C42 118.6(6) . . ?
C29 C30 C31 123.5(5) . . ?
C29 C30 C36 118.9(5) . . ?
C31 C30 C36 117.6(5) . . ?
O8 C25 N6 121.0(4) . . ?
O8 C25 C26 121.8(4) . . ?
N6 C25 C26 117.2(4) . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C50 C51 C52 121.2(5) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
O10 C47 N8 120.4(5) . . ?
O10 C47 C46 124.8(5) . . ?
N8 C47 C46 114.8(5) . . ?
O13 C59 N10 119.1(5) . . ?
O13 C59 C58 123.8(5) . . ?
N10 C59 C58 117.0(5) . . ?
C17 C18 C19 123.4(5) . . ?
C17 C18 C24 118.6(4) . . ?
C19 C18 C24 117.9(5) . . ?
C39 C38 C48 121.1(5) . . ?
C39 C38 C37 119.7(5) . . ?
C48 C38 C37 119.2(5) . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C45 C46 C48 120.3(5) . . ?
C45 C46 C47 118.7(6) . . ?
C48 C46 C47 121.0(4) . . ?
C28 C29 C30 120.9(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C10 C9 C8 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C29 C28 C27 120.5(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C5 C6 C7 123.4(5) . . ?
C5 C6 C12 118.6(5) . . ?
C7 C6 C12 117.9(6) . . ?
O11 C37 N8 119.3(5) . . ?
O11 C37 C38 124.0(5) . . ?
N8 C37 C38 116.7(4) . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C7 C8 C9 121.2(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C16 C17 C18 121.4(5) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C55 C54 C60 119.0(5) . . ?
C55 C54 C53 122.9(5) . . ?
C60 C54 C53 118.1(5) . . ?
C41 C42 C43 123.0(6) . . ?
C41 C42 C48 119.2(6) . . ?
C43 C42 C48 117.8(7) . . ?
C34 C33 C32 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C31 C32 C33 120.2(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C8 C7 C6 120.8(6) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C58 C57 C56 119.6(6) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C32 C31 C30 121.5(5) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C19 C20 C21 121.3(5) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C56 C55 C54 120.8(5) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C38 C39 C40 119.6(6) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C40 C41 C42 121.1(6) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C46 C45 C44 119.5(7) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C52 C53 C54 121.4(5) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C55 C56 C57 120.7(5) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C41 C40 C39 120.4(7) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C53 C52 C51 119.7(6) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C44 C43 C42 121.8(6) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 120.5(6) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd O14 N12 O15 174.5(4) . . . . ?
Cd O14 N12 O16 -5.4(4) . . . . ?
C1 N1 N2 Cd -11.8(4) . . . . ?
C11 N1 N2 Cd 170.0(3) . . . . ?
C49 N10 N11 Cd 3.7(4) . . . . ?
C59 N10 N11 Cd -175.0(3) . . . . ?
C25 N6 N7 Cd -9.6(5) . . . . ?
C35 N6 N7 Cd 172.1(3) . . . . ?
C27 C26 C36 C34 -177.6(4) . . . . ?
C25 C26 C36 C34 4.1(6) . . . . ?
C27 C26 C36 C30 0.9(6) . . . . ?
C25 C26 C36 C30 -177.4(4) . . . . ?
C26 C36 C34 C33 178.1(4) . . . . ?
C30 C36 C34 C33 -0.3(7) . . . . ?
C26 C36 C34 C35 -0.5(6) . . . . ?
C30 C36 C34 C35 -178.9(4) . . . . ?
C15 C14 C24 C22 -179.9(4) . . . . ?
C13 C14 C24 C22 1.1(6) . . . . ?
C15 C14 C24 C18 1.7(6) . . . . ?
C13 C14 C24 C18 -177.4(4) . . . . ?
C23 N4 C13 O6 -178.5(5) . . . . ?
N5 N4 C13 O6 3.2(7) . . . . ?
C23 N4 C13 C14 1.7(7) . . . . ?
N5 N4 C13 C14 -176.7(4) . . . . ?
C15 C14 C13 O6 -1.9(7) . . . . ?
C24 C14 C13 O6 177.1(4) . . . . ?
C15 C14 C13 N4 178.0(4) . . . . ?
C24 C14 C13 N4 -3.0(6) . . . . ?
C1 N1 C11 O2 -178.7(4) . . . . ?
N2 N1 C11 O2 -0.7(6) . . . . ?
C1 N1 C11 C10 0.9(6) . . . . ?
N2 N1 C11 C10 178.9(4) . . . . ?
C25 N6 C35 O9 -173.0(4) . . . . ?
N7 N6 C35 O9 5.1(6) . . . . ?
C25 N6 C35 C34 7.7(6) . . . . ?
N7 N6 C35 C34 -174.2(4) . . . . ?
C33 C34 C35 O9 -3.0(8) . . . . ?
C36 C34 C35 O9 175.6(5) . . . . ?
C33 C34 C35 N6 176.4(4) . . . . ?
C36 C34 C35 N6 -5.1(6) . . . . ?
O2 C11 C10 C9 1.6(8) . . . . ?
N1 C11 C10 C9 -178.0(4) . . . . ?
O2 C11 C10 C12 -179.3(5) . . . . ?
N1 C11 C10 C12 1.2(6) . . . . ?
Cd O12 C49 N10 -3.4(5) . . . . ?
Cd O12 C49 C50 177.0(3) . . . . ?
C59 N10 C49 O12 178.3(4) . . . . ?
N11 N10 C49 O12 -0.3(6) . . . . ?
C59 N10 C49 C50 -2.2(6) . . . . ?
N11 N10 C49 C50 179.3(3) . . . . ?
C51 C50 C49 O12 0.8(6) . . . . ?
C60 C50 C49 O12 -179.5(4) . . . . ?
C51 C50 C49 N10 -178.8(4) . . . . ?
C60 C50 C49 N10 1.0(6) . . . . ?
C9 C10 C12 C2 179.1(4) . . . . ?
C11 C10 C12 C2 0.0(7) . . . . ?
C9 C10 C12 C6 -1.8(7) . . . . ?
C11 C10 C12 C6 179.1(4) . . . . ?
C3 C2 C12 C10 178.3(4) . . . . ?
C1 C2 C12 C10 -3.1(6) . . . . ?
C3 C2 C12 C6 -0.7(7) . . . . ?
C1 C2 C12 C6 177.9(4) . . . . ?
C36 C26 C27 C28 -0.3(7) . . . . ?
C25 C26 C27 C28 178.0(4) . . . . ?
C51 C50 C60 C58 -179.9(4) . . . . ?
C49 C50 C60 C58 0.3(6) . . . . ?
C51 C50 C60 C54 0.4(6) . . . . ?
C49 C50 C60 C54 -179.3(4) . . . . ?
C13 N4 C23 O7 -179.8(5) . . . . ?
N5 N4 C23 O7 -1.4(7) . . . . ?
C13 N4 C23 C22 1.6(7) . . . . ?
N5 N4 C23 C22 179.9(4) . . . . ?
C14 C24 C22 C21 -177.7(4) . . . . ?
C18 C24 C22 C21 0.7(7) . . . . ?
C14 C24 C22 C23 2.3(7) . . . . ?
C18 C24 C22 C23 -179.3(4) . . . . ?
O7 C23 C22 C21 -2.2(7) . . . . ?
N4 C23 C22 C21 176.4(4) . . . . ?
O7 C23 C22 C24 177.8(5) . . . . ?
N4 C23 C22 C24 -3.6(6) . . . . ?
Cd O1 C1 N1 16.3(6) . . . . ?
Cd O1 C1 C2 -163.6(3) . . . . ?
N2 N1 C1 O1 -1.9(6) . . . . ?
C11 N1 C1 O1 176.2(4) . . . . ?
N2 N1 C1 C2 178.1(4) . . . . ?
C11 N1 C1 C2 -3.8(6) . . . . ?
C3 C2 C1 O1 3.4(7) . . . . ?
C12 C2 C1 O1 -175.2(4) . . . . ?
C3 C2 C1 N1 -176.6(4) . . . . ?
C12 C2 C1 N1 4.8(6) . . . . ?
C54 C60 C58 C57 -1.6(7) . . . . ?
C50 C60 C58 C57 178.7(4) . . . . ?
C54 C60 C58 C59 179.0(4) . . . . ?
C50 C60 C58 C59 -0.6(6) . . . . ?
C34 C36 C30 C29 178.1(4) . . . . ?
C26 C36 C30 C29 -0.4(6) . . . . ?
C34 C36 C30 C31 -0.4(6) . . . . ?
C26 C36 C30 C31 -178.9(4) . . . . ?
Cd O8 C25 N6 14.5(6) . . . . ?
Cd O8 C25 C26 -165.7(3) . . . . ?
N7 N6 C25 O8 -2.5(6) . . . . ?
C35 N6 C25 O8 175.6(4) . . . . ?
N7 N6 C25 C26 177.7(4) . . . . ?
C35 N6 C25 C26 -4.2(6) . . . . ?
C27 C26 C25 O8 0.0(7) . . . . ?
C36 C26 C25 O8 178.3(4) . . . . ?
C27 C26 C25 N6 179.7(4) . . . . ?
C36 C26 C25 N6 -1.9(6) . . . . ?
C24 C14 C15 C16 0.4(7) . . . . ?
C13 C14 C15 C16 179.5(4) . . . . ?
C60 C50 C51 C52 -1.0(7) . . . . ?
C49 C50 C51 C52 178.8(5) . . . . ?
C37 N8 C47 O10 177.2(5) . . . . ?
N9 N8 C47 O10 -5.0(7) . . . . ?
C37 N8 C47 C46 -1.6(7) . . . . ?
N9 N8 C47 C46 176.2(4) . . . . ?
C49 N10 C59 O13 -177.1(4) . . . . ?
N11 N10 C59 O13 1.4(6) . . . . ?
C49 N10 C59 C58 1.9(6) . . . . ?
N11 N10 C59 C58 -179.6(4) . . . . ?
C57 C58 C59 O13 -0.8(8) . . . . ?
C60 C58 C59 O13 178.6(5) . . . . ?
C57 C58 C59 N10 -179.8(4) . . . . ?
C60 C58 C59 N10 -0.4(6) . . . . ?
C22 C24 C18 C17 179.0(4) . . . . ?
C14 C24 C18 C17 -2.5(7) . . . . ?
C22 C24 C18 C19 -0.1(7) . . . . ?
C14 C24 C18 C19 178.3(4) . . . . ?
C46 C48 C38 C39 179.2(5) . . . . ?
C42 C48 C38 C39 -0.5(8) . . . . ?
C46 C48 C38 C37 -0.6(7) . . . . ?
C42 C48 C38 C37 179.7(5) . . . . ?
C12 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 C4 -178.2(4) . . . . ?
C38 C48 C46 C45 -177.8(5) . . . . ?
C42 C48 C46 C45 1.9(8) . . . . ?
C38 C48 C46 C47 1.3(8) . . . . ?
C42 C48 C46 C47 -179.0(4) . . . . ?
O10 C47 C46 C45 0.1(8) . . . . ?
N8 C47 C46 C45 178.8(4) . . . . ?
O10 C47 C46 C48 -179.0(5) . . . . ?
N8 C47 C46 C48 -0.2(7) . . . . ?
C31 C30 C29 C28 177.7(5) . . . . ?
C36 C30 C29 C28 -0.7(7) . . . . ?
C12 C10 C9 C8 0.4(7) . . . . ?
C11 C10 C9 C8 179.5(5) . . . . ?
C30 C29 C28 C27 1.3(8) . . . . ?
C26 C27 C28 C29 -0.8(8) . . . . ?
C10 C12 C6 C5 -178.7(4) . . . . ?
C2 C12 C6 C5 0.4(7) . . . . ?
C10 C12 C6 C7 2.6(7) . . . . ?
C2 C12 C6 C7 -178.4(4) . . . . ?
C47 N8 C37 O11 -178.9(5) . . . . ?
N9 N8 C37 O11 3.3(7) . . . . ?
C47 N8 C37 C38 2.3(8) . . . . ?
N9 N8 C37 C38 -175.6(4) . . . . ?
C39 C38 C37 O11 0.3(8) . . . . ?
C48 C38 C37 O11 -179.9(5) . . . . ?
C39 C38 C37 N8 179.1(5) . . . . ?
C48 C38 C37 N8 -1.0(7) . . . . ?
C14 C15 C16 C17 -1.7(8) . . . . ?
C10 C9 C8 C7 0.3(8) . . . . ?
C15 C16 C17 C18 0.8(8) . . . . ?
C19 C18 C17 C16 -179.6(5) . . . . ?
C24 C18 C17 C16 1.3(7) . . . . ?
C24 C22 C21 C20 -0.8(8) . . . . ?
C23 C22 C21 C20 179.2(5) . . . . ?
C58 C60 C54 C55 0.8(6) . . . . ?
C50 C60 C54 C55 -179.5(4) . . . . ?
C58 C60 C54 C53 -179.6(4) . . . . ?
C50 C60 C54 C53 0.1(6) . . . . ?
C46 C48 C42 C41 -179.9(5) . . . . ?
C38 C48 C42 C41 -0.2(8) . . . . ?
C46 C48 C42 C43 -0.8(8) . . . . ?
C38 C48 C42 C43 178.8(5) . . . . ?
C36 C34 C33 C32 0.1(7) . . . . ?
C35 C34 C33 C32 178.6(5) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C17 C18 C19 C20 -179.5(5) . . . . ?
C24 C18 C19 C20 -0.4(8) . . . . ?
C34 C33 C32 C31 1.1(8) . . . . ?
C9 C8 C7 C6 0.5(9) . . . . ?
C5 C6 C7 C8 179.4(6) . . . . ?
C12 C6 C7 C8 -1.9(8) . . . . ?
C60 C58 C57 C56 1.3(8) . . . . ?
C59 C58 C57 C56 -179.3(5) . . . . ?
C33 C32 C31 C30 -1.9(8) . . . . ?
C29 C30 C31 C32 -176.9(5) . . . . ?
C36 C30 C31 C32 1.6(7) . . . . ?
C18 C19 C20 C21 0.4(9) . . . . ?
C22 C21 C20 C19 0.2(9) . . . . ?
C60 C54 C55 C56 0.3(8) . . . . ?
C53 C54 C55 C56 -179.3(6) . . . . ?
C48 C38 C39 C40 1.5(8) . . . . ?
C37 C38 C39 C40 -178.7(5) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C7 C6 C5 C4 179.0(5) . . . . ?
C12 C6 C5 C4 0.3(8) . . . . ?
C43 C42 C41 C40 -179.2(6) . . . . ?
C48 C42 C41 C40 -0.1(9) . . . . ?
C48 C46 C45 C44 -1.8(8) . . . . ?
C47 C46 C45 C44 179.1(5) . . . . ?
C55 C54 C53 C52 179.6(5) . . . . ?
C60 C54 C53 C52 0.0(8) . . . . ?
C54 C55 C56 C57 -0.6(9) . . . . ?
C58 C57 C56 C55 -0.2(9) . . . . ?
C42 C41 C40 C39 1.2(10) . . . . ?
C38 C39 C40 C41 -1.9(9) . . . . ?
C54 C53 C52 C51 -0.5(9) . . . . ?
C50 C51 C52 C53 1.0(9) . . . . ?
C41 C42 C43 C44 178.7(7) . . . . ?
C48 C42 C43 C44 -0.3(10) . . . . ?
C42 C43 C44 C45 0.4(11) . . . . ?
C46 C45 C44 C43 0.6(10) . . . . ?

_refine_diff_density_max         1.623
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.123



