# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1974678'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2019-12-30 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H34 Ag2 N4 O10'
_chemical_formula_weight         1090.57

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'
Ag Ag -0.8971 1.1015 '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                   7.2353(5)
_cell_length_b                   11.8726(10)
_cell_length_c                   14.1900(10)
_cell_angle_alpha                108.038(7)
_cell_angle_beta                 100.678(6)
_cell_angle_gamma                101.982(7)
_cell_volume                     1092.21(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2018
_cell_measurement_theta_min      2.8480
_cell_measurement_theta_max      23.3910

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.965
_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  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6926
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.852
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_full        25.037
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             3813
_reflns_number_gt                2794
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3813
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1754
_refine_ls_wR_factor_gt          0.1313
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
Ag1 Ag 0.55870(7) 0.52527(5) 0.41871(4) 0.0669(3) Uani 1 1 d . . . . .
O1 O 0.5922(5) 0.8381(4) 0.0166(4) 0.0655(12) Uani 1 1 d . . . . .
O2 O 1.1377(6) 0.7347(4) 0.1263(4) 0.0725(13) Uani 1 1 d . . . . .
O4 O 0.3090(8) 0.6046(6) 0.4160(4) 0.097(2) Uani 1 1 d . . . . .
O3 O 0.7472(6) 0.4066(4) 0.4390(3) 0.0653(12) Uani 1 1 d . . . . .
O5 O -0.3683(10) 0.9506(6) 0.3961(5) 0.133(3) Uani 1 1 d . . . . .
N1 N 0.5857(7) 0.5374(4) 0.2593(4) 0.0522(12) Uani 1 1 d . . . . .
C4 C 0.7952(10) 1.0938(6) 0.0904(5) 0.0615(17) Uani 1 1 d . . . . .
H4 H 0.6623 1.0717 0.0575 0.074 Uiso 1 1 calc R U . . .
C1 C 0.7605(8) 0.6566(5) 0.0248(4) 0.0518(14) Uani 1 1 d . . . . .
H1B H 0.8437 0.6097 -0.0051 0.062 Uiso 1 1 calc R U . . .
H1A H 0.6467 0.6439 -0.0298 0.062 Uiso 1 1 calc R U . . .
C26 C -0.3325(12) 0.9069(8) 0.4599(7) 0.096(3) Uani 1 1 d . . . . .
H26 H -0.4027 0.9169 0.5091 0.115 Uiso 1 1 calc R U . . .
C3 C 0.8815(8) 1.0037(5) 0.1011(4) 0.0467(13) Uani 1 1 d . . . . .
C8 C 1.0839(8) 1.0394(5) 0.1522(4) 0.0454(12) Uani 1 1 d . . . . .
C7 C 1.1932(10) 1.1647(6) 0.1901(5) 0.0599(16) Uani 1 1 d . . . . .
C12 C 1.3964(11) 1.1961(7) 0.2395(5) 0.075(2) Uani 1 1 d . . . . .
H12 H 1.4710 1.2783 0.2647 0.090 Uiso 1 1 calc R U . . .
C11 C 1.4839(10) 1.1084(8) 0.2508(6) 0.078(2) Uani 1 1 d . . . . .
H11 H 1.6170 1.1310 0.2836 0.093 Uiso 1 1 calc R U . . .
C10 C 1.3745(8) 0.9842(7) 0.2131(5) 0.0653(17) Uani 1 1 d . . . . .
H10 H 1.4354 0.9250 0.2217 0.078 Uiso 1 1 calc R U . . .
C9 C 1.1774(8) 0.9484(5) 0.1632(4) 0.0494(13) Uani 1 1 d . . . . .
C13 C 1.0681(7) 0.8177(5) 0.1212(4) 0.0474(13) Uani 1 1 d . . . . .
N2 N 0.8687(6) 0.7882(4) 0.0700(3) 0.0443(10) Uani 1 1 d . . . . .
C2 C 0.7671(8) 0.8741(5) 0.0599(4) 0.0450(12) Uani 1 1 d . . . . .
C6 C 1.0986(12) 1.2537(6) 0.1781(5) 0.0706(19) Uani 1 1 d . . . . .
H6 H 1.1687 1.3369 0.2043 0.085 Uiso 1 1 calc R U . . .
C5 C 0.9047(13) 1.2179(7) 0.1283(6) 0.075(2) Uani 1 1 d . . . . .
H5 H 0.8439 1.2770 0.1192 0.090 Uiso 1 1 calc R U . . .
C14 C 0.6944(7) 0.6098(5) 0.1050(4) 0.0403(11) Uani 1 1 d . . . . .
C18 C 0.7885(8) 0.5397(5) 0.1459(5) 0.0539(15) Uani 1 1 d . . . . .
H18 H 0.8915 0.5162 0.1224 0.065 Uiso 1 1 calc R U . . .
C17 C 0.7300(9) 0.5042(5) 0.2217(5) 0.0579(16) Uani 1 1 d . . . . .
H17 H 0.7933 0.4552 0.2476 0.069 Uiso 1 1 calc R U . . .
C16 C 0.4887(8) 0.6012(5) 0.2172(4) 0.0477(13) Uani 1 1 d . . . . .
H16 H 0.3811 0.6190 0.2392 0.057 Uiso 1 1 calc R U . . .
C15 C 0.5411(7) 0.6420(5) 0.1422(4) 0.0473(13) Uani 1 1 d . . . . .
H15 H 0.4748 0.6903 0.1171 0.057 Uiso 1 1 calc R U . . .
C20 C 0.0843(8) 0.7034(5) 0.4800(4) 0.0485(13) Uani 1 1 d . . . . .
C21 C 0.0632(9) 0.7553(6) 0.4052(5) 0.0589(15) Uani 1 1 d . . . . .
H21 H 0.1376 0.7438 0.3580 0.071 Uiso 1 1 calc R U . . .
C22 C -0.0692(9) 0.8245(6) 0.4006(5) 0.0664(18) Uani 1 1 d . . . . .
H22 H -0.0791 0.8620 0.3520 0.080 Uiso 1 1 calc R U . . .
C23 C -0.1852(9) 0.8379(6) 0.4672(5) 0.0658(18) Uani 1 1 d . . . . .
C24 C -0.1665(9) 0.7850(6) 0.5413(5) 0.0667(18) Uani 1 1 d . . . . .
H24 H -0.2438 0.7946 0.5872 0.080 Uiso 1 1 calc R U . . .
C25 C -0.0321(9) 0.7175(6) 0.5471(5) 0.0632(17) Uani 1 1 d . . . . .
H25 H -0.0205 0.6815 0.5968 0.076 Uiso 1 1 calc R U . . .
C19 C 0.2283(8) 0.6280(6) 0.4876(5) 0.0533(14) 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
Ag1 O3 2.198(4) . ?
Ag1 O4 2.204(4) . ?
Ag1 N1 2.352(5) . ?
Ag1 Ag1 2.7885(9) 2_666 ?
O1 C2 1.220(6) . ?
O2 C13 1.210(6) . ?
O4 C19 1.250(7) . ?
O3 C19 1.229(7) 2_666 ?
O5 C26 1.189(10) . ?
N1 C16 1.330(7) . ?
N1 C17 1.333(7) . ?
C4 C3 1.378(7) . ?
C4 C5 1.398(10) . ?
C4 H4 0.9300 . ?
C1 N2 1.466(7) . ?
C1 C14 1.522(7) . ?
C1 H1B 0.9700 . ?
C1 H1A 0.9700 . ?
C26 C23 1.480(9) . ?
C26 H26 0.9300 . ?
C3 C8 1.417(7) . ?
C3 C2 1.460(8) . ?
C8 C7 1.409(8) . ?
C8 C9 1.420(7) . ?
C7 C6 1.408(9) . ?
C7 C12 1.422(10) . ?
C12 C11 1.360(10) . ?
C12 H12 0.9300 . ?
C11 C10 1.399(9) . ?
C11 H11 0.9300 . ?
C10 C9 1.380(7) . ?
C10 H10 0.9300 . ?
C9 C13 1.461(8) . ?
C13 N2 1.406(6) . ?
N2 C2 1.401(6) . ?
C6 C5 1.359(10) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C14 C18 1.371(7) . ?
C14 C15 1.387(7) . ?
C18 C17 1.374(8) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C16 C15 1.380(8) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C20 C25 1.379(8) . ?
C20 C21 1.383(8) . ?
C20 C19 1.518(7) . ?
C21 C22 1.391(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(9) . ?
C24 C25 1.389(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C19 O3 1.229(7) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ag1 O4 161.45(19) . . ?
O3 Ag1 N1 101.25(16) . . ?
O4 Ag1 N1 92.33(17) . . ?
O3 Ag1 Ag1 82.56(11) . 2_666 ?
O4 Ag1 Ag1 81.49(12) . 2_666 ?
N1 Ag1 Ag1 166.80(14) . 2_666 ?
C19 O4 Ag1 124.0(4) . . ?
C19 O3 Ag1 123.9(4) 2_666 . ?
C16 N1 C17 118.1(5) . . ?
C16 N1 Ag1 120.7(4) . . ?
C17 N1 Ag1 119.5(4) . . ?
C3 C4 C5 120.9(6) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
N2 C1 C14 111.4(4) . . ?
N2 C1 H1B 109.3 . . ?
C14 C1 H1B 109.3 . . ?
N2 C1 H1A 109.3 . . ?
C14 C1 H1A 109.3 . . ?
H1B C1 H1A 108.0 . . ?
O5 C26 C23 125.2(9) . . ?
O5 C26 H26 117.4 . . ?
C23 C26 H26 117.4 . . ?
C4 C3 C8 118.7(6) . . ?
C4 C3 C2 120.7(5) . . ?
C8 C3 C2 120.6(4) . . ?
C7 C8 C3 120.0(5) . . ?
C7 C8 C9 120.0(5) . . ?
C3 C8 C9 119.9(5) . . ?
C6 C7 C8 119.4(6) . . ?
C6 C7 C12 122.5(6) . . ?
C8 C7 C12 118.2(6) . . ?
C11 C12 C7 121.3(7) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C12 C11 C10 120.2(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C9 C10 C11 120.8(6) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C9 C8 119.4(6) . . ?
C10 C9 C13 119.7(5) . . ?
C8 C9 C13 120.8(5) . . ?
O2 C13 N2 118.8(5) . . ?
O2 C13 C9 124.7(5) . . ?
N2 C13 C9 116.5(4) . . ?
C2 N2 C13 125.2(5) . . ?
C2 N2 C1 118.3(4) . . ?
C13 N2 C1 116.5(4) . . ?
O1 C2 N2 119.6(5) . . ?
O1 C2 C3 123.6(5) . . ?
N2 C2 C3 116.9(5) . . ?
C5 C6 C7 119.9(6) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C18 C14 C15 118.0(5) . . ?
C18 C14 C1 121.6(5) . . ?
C15 C14 C1 120.3(5) . . ?
C14 C18 C17 119.8(5) . . ?
C14 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
N1 C17 C18 122.4(5) . . ?
N1 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
N1 C16 C15 122.6(5) . . ?
N1 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C15 C14 118.9(5) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C25 C20 C21 119.2(5) . . ?
C25 C20 C19 119.4(5) . . ?
C21 C20 C19 121.4(5) . . ?
C20 C21 C22 120.0(6) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.5(6) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.7(5) . . ?
C22 C23 C26 120.9(7) . . ?
C24 C23 C26 119.5(7) . . ?
C23 C24 C25 119.9(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C20 C25 C24 120.6(6) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
O3 C19 O4 125.8(5) 2_666 . ?
O3 C19 C20 118.3(5) 2_666 . ?
O4 C19 C20 115.9(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
C5 C4 C3 C8 0.5(8) . . . . ?
C5 C4 C3 C2 -179.0(5) . . . . ?
C4 C3 C8 C7 -0.5(7) . . . . ?
C2 C3 C8 C7 179.0(5) . . . . ?
C4 C3 C8 C9 -179.2(5) . . . . ?
C2 C3 C8 C9 0.3(7) . . . . ?
C3 C8 C7 C6 1.0(8) . . . . ?
C9 C8 C7 C6 179.7(5) . . . . ?
C3 C8 C7 C12 -179.1(5) . . . . ?
C9 C8 C7 C12 -0.4(8) . . . . ?
C6 C7 C12 C11 179.5(6) . . . . ?
C8 C7 C12 C11 -0.4(9) . . . . ?
C7 C12 C11 C10 0.3(10) . . . . ?
C12 C11 C10 C9 0.6(10) . . . . ?
C11 C10 C9 C8 -1.4(9) . . . . ?
C11 C10 C9 C13 177.7(6) . . . . ?
C7 C8 C9 C10 1.3(8) . . . . ?
C3 C8 C9 C10 180.0(5) . . . . ?
C7 C8 C9 C13 -177.8(5) . . . . ?
C3 C8 C9 C13 0.9(7) . . . . ?
C10 C9 C13 O2 -0.1(9) . . . . ?
C8 C9 C13 O2 179.0(5) . . . . ?
C10 C9 C13 N2 -179.0(5) . . . . ?
C8 C9 C13 N2 0.1(7) . . . . ?
O2 C13 N2 C2 178.6(5) . . . . ?
C9 C13 N2 C2 -2.4(7) . . . . ?
O2 C13 N2 C1 -1.0(7) . . . . ?
C9 C13 N2 C1 178.0(4) . . . . ?
C14 C1 N2 C2 -97.7(5) . . . . ?
C14 C1 N2 C13 81.9(5) . . . . ?
C13 N2 C2 O1 -177.7(5) . . . . ?
C1 N2 C2 O1 1.8(7) . . . . ?
C13 N2 C2 C3 3.6(7) . . . . ?
C1 N2 C2 C3 -176.9(4) . . . . ?
C4 C3 C2 O1 -1.5(8) . . . . ?
C8 C3 C2 O1 179.0(5) . . . . ?
C4 C3 C2 N2 177.1(5) . . . . ?
C8 C3 C2 N2 -2.4(7) . . . . ?
C8 C7 C6 C5 -1.5(9) . . . . ?
C12 C7 C6 C5 178.6(6) . . . . ?
C7 C6 C5 C4 1.5(10) . . . . ?
C3 C4 C5 C6 -1.0(9) . . . . ?
N2 C1 C14 C18 -103.7(6) . . . . ?
N2 C1 C14 C15 73.5(6) . . . . ?
C15 C14 C18 C17 -0.3(9) . . . . ?
C1 C14 C18 C17 176.9(6) . . . . ?
C16 N1 C17 C18 3.9(10) . . . . ?
Ag1 N1 C17 C18 -161.6(5) . . . . ?
C14 C18 C17 N1 -1.3(10) . . . . ?
C17 N1 C16 C15 -5.1(9) . . . . ?
Ag1 N1 C16 C15 160.2(4) . . . . ?
N1 C16 C15 C14 3.6(9) . . . . ?
C18 C14 C15 C16 -0.8(8) . . . . ?
C1 C14 C15 C16 -178.0(5) . . . . ?
C25 C20 C21 C22 2.3(10) . . . . ?
C19 C20 C21 C22 -179.6(6) . . . . ?
C20 C21 C22 C23 -2.6(10) . . . . ?
C21 C22 C23 C24 1.8(11) . . . . ?
C21 C22 C23 C26 -177.3(7) . . . . ?
O5 C26 C23 C22 3.2(14) . . . . ?
O5 C26 C23 C24 -175.9(9) . . . . ?
C22 C23 C24 C25 -0.7(11) . . . . ?
C26 C23 C24 C25 178.4(7) . . . . ?
C21 C20 C25 C24 -1.3(10) . . . . ?
C19 C20 C25 C24 -179.4(6) . . . . ?
C23 C24 C25 C20 0.5(11) . . . . ?
Ag1 O4 C19 O3 -12.3(10) . . . 2_666 ?
Ag1 O4 C19 C20 169.2(4) . . . . ?
C25 C20 C19 O3 -8.2(9) . . . 2_666 ?
C21 C20 C19 O3 173.8(6) . . . 2_666 ?
C25 C20 C19 O4 170.4(6) . . . . ?
C21 C20 C19 O4 -7.6(9) . . . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1974679'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2019-12-30 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_complex2            
;
PROBLEM: Hirshfeld Test Diff for    C23      --C24      .        7.3 s.u.
RESPONSE: due to  crystal quality
;
# Added during the CSD deposition process: Monday 30 December 2019 04:06 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H42 N4 O12 Zn'
_chemical_formula_weight         1004.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.6965(5)
_cell_length_b                   17.3729(11)
_cell_length_c                   17.6113(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.011(4)
_cell_angle_gamma                90
_cell_volume                     2345.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6464
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      21.58

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.595
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30805
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.650
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             4046
_reflns_number_gt                2966
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4046
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Zn1 Zn 0.0000 0.0000 0.0000 0.04707(18) Uani 1 2 d S . P . .
C2 C 0.5715(4) 0.34118(17) 0.00678(19) 0.0590(8) Uani 1 1 d . . . . .
C1 C 0.3788(4) 0.31822(15) 0.10983(17) 0.0591(8) Uani 1 1 d . . . . .
H1B H 0.3106 0.3516 0.1399 0.071 Uiso 1 1 calc R U . . .
H1A H 0.4879 0.3071 0.1396 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3242(4) 0.45136(15) -0.06153(16) 0.0530(7) Uani 1 1 d . . . . .
C20 C 0.3489(3) -0.15354(15) 0.14049(15) 0.0481(6) Uani 1 1 d . . . . .
C18 C 0.1036(4) 0.24331(16) 0.07015(17) 0.0572(7) Uani 1 1 d . . . . .
H18 H 0.0402 0.2889 0.0679 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4819(4) 0.43669(15) -0.09551(16) 0.0527(7) Uani 1 1 d . . . . .
C19 C 0.1864(4) -0.10740(15) 0.11735(16) 0.0522(7) Uani 1 1 d . . . . .
C3 C 0.6050(4) 0.38350(16) -0.06312(17) 0.0557(7) Uani 1 1 d . . . . .
C7 C 0.5132(4) 0.47699(18) -0.16278(18) 0.0624(8) Uani 1 1 d . . . . .
C15 C 0.3642(4) 0.17415(16) 0.09816(18) 0.0622(8) Uani 1 1 d . . . . .
H15 H 0.4818 0.1717 0.1153 0.075 Uiso 1 1 calc R U . . .
C14 C 0.2802(4) 0.24381(15) 0.09329(15) 0.0517(7) Uani 1 1 d . . . . .
C16 C 0.2742(4) 0.10765(16) 0.07758(18) 0.0624(8) Uani 1 1 d . . . . .
H16 H 0.3341 0.0611 0.0815 0.075 Uiso 1 1 calc R U . . .
C17 C 0.0225(4) 0.17435(15) 0.05051(16) 0.0562(7) Uani 1 1 d . . . . .
H17 H -0.0962 0.1749 0.0352 0.067 Uiso 1 1 calc R U . . .
C23 C 0.6490(4) -0.23918(17) 0.18128(18) 0.0637(8) Uani 1 1 d . . . . .
C13 C 0.2899(4) 0.41031(16) 0.00896(17) 0.0565(7) Uani 1 1 d . . . . .
C10 C 0.2057(4) 0.50361(15) -0.09326(19) 0.0625(8) Uani 1 1 d . . . . .
H10 H 0.1026 0.5121 -0.0707 0.075 Uiso 1 1 calc R U . . .
C25 C 0.3587(4) -0.20146(18) 0.20440(17) 0.0700(9) Uani 1 1 d . . . . .
H25 H 0.2643 -0.2051 0.2337 0.084 Uiso 1 1 calc R U . . .
C4 C 0.7576(4) 0.37059(19) -0.0972(2) 0.0758(9) Uani 1 1 d . . . . .
H4 H 0.8388 0.3354 -0.0757 0.091 Uiso 1 1 calc R U . . .
C21 C 0.4897(4) -0.15049(18) 0.09775(19) 0.0682(9) Uani 1 1 d . . . . .
H21 H 0.4850 -0.1191 0.0549 0.082 Uiso 1 1 calc R U . . .
C6 C 0.6718(5) 0.4620(2) -0.1958(2) 0.0799(10) Uani 1 1 d . . . . .
H6 H 0.6953 0.4879 -0.2400 0.096 Uiso 1 1 calc R U . . .
C11 C 0.2382(5) 0.54457(18) -0.15965(19) 0.0724(9) Uani 1 1 d . . . . .
H11 H 0.1575 0.5803 -0.1805 0.087 Uiso 1 1 calc R U . . .
C26 C 0.8113(5) -0.2844(2) 0.2002(2) 0.0903(11) Uani 1 1 d . . . . .
H26 H 0.9015 -0.2779 0.1689 0.108 Uiso 1 1 calc R U . . .
C24 C 0.5090(5) -0.2436(2) 0.22422(18) 0.0768(10) Uani 1 1 d . . . . .
H24 H 0.5148 -0.2752 0.2670 0.092 Uiso 1 1 calc R U . . .
C22 C 0.6384(4) -0.19328(19) 0.1173(2) 0.0765(10) Uani 1 1 d . . . . .
H22 H 0.7317 -0.1910 0.0872 0.092 Uiso 1 1 calc R U . . .
C5 C 0.7906(5) 0.4102(2) -0.1638(2) 0.0847(11) Uani 1 1 d . . . . .
H5 H 0.8936 0.4013 -0.1863 0.102 Uiso 1 1 calc R U . . .
C12 C 0.3884(5) 0.53152(19) -0.19301(19) 0.0702(9) Uani 1 1 d . . . . .
H12 H 0.4098 0.5589 -0.2366 0.084 Uiso 1 1 calc R U . . .
C27 C -0.2651(5) 0.0347(2) 0.1238(2) 0.0885(12) Uani 1 1 d . . . . .
H27C H -0.1847 0.0643 0.1568 0.133 Uiso 1 1 calc R U . . .
H27A H -0.3467 0.0093 0.1536 0.133 Uiso 1 1 calc R U . . .
H27B H -0.3268 0.0682 0.0875 0.133 Uiso 1 1 calc R U . . .
O4 O 0.1933(2) -0.06437(10) 0.06001(11) 0.0528(5) Uani 1 1 d . . . . .
O6 O -0.1726(3) -0.02074(12) 0.08505(12) 0.0616(6) Uani 1 1 d . . . . .
O2 O 0.1567(3) 0.42005(12) 0.04045(13) 0.0741(6) Uani 1 1 d . . . . .
O1 O 0.6707(3) 0.29378(12) 0.03745(13) 0.0767(6) Uani 1 1 d . . . . .
O3 O 0.0577(3) -0.11534(13) 0.15491(13) 0.0800(7) Uani 1 1 d . . . . .
O5 O 0.8349(4) -0.32782(18) 0.25158(18) 0.1253(11) Uani 1 1 d . . . . .
N2 N 0.4154(3) 0.35830(12) 0.03931(13) 0.0540(6) Uani 1 1 d . . . . .
N1 N 0.1062(3) 0.10659(12) 0.05242(13) 0.0515(6) Uani 1 1 d . . . . .
H6A H -0.090(6) -0.048(2) 0.118(3) 0.134(16) 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
Zn1 O4 2.0754(17) . ?
Zn1 O4 2.0754(17) 3 ?
Zn1 O6 2.118(2) . ?
Zn1 O6 2.118(2) 3 ?
Zn1 N1 2.195(2) 3 ?
Zn1 N1 2.195(2) . ?
C2 O1 1.217(3) . ?
C2 N2 1.407(4) . ?
C2 C3 1.476(4) . ?
C1 N2 1.472(3) . ?
C1 C14 1.514(4) . ?
C9 C10 1.371(4) . ?
C9 C8 1.422(4) . ?
C9 C13 1.476(4) . ?
C20 C21 1.373(4) . ?
C20 C25 1.397(4) . ?
C20 C19 1.511(4) . ?
C18 C17 1.381(4) . ?
C18 C14 1.384(4) . ?
C8 C3 1.408(4) . ?
C8 C7 1.415(4) . ?
C19 O3 1.246(3) . ?
C19 O4 1.261(3) . ?
C3 C4 1.382(4) . ?
C7 C12 1.419(5) . ?
C7 C6 1.421(4) . ?
C15 C14 1.371(4) . ?
C15 C16 1.379(4) . ?
C16 N1 1.330(3) . ?
C17 N1 1.341(3) . ?
C23 C24 1.371(4) . ?
C23 C22 1.377(4) . ?
C23 C26 1.489(4) . ?
C13 O2 1.219(3) . ?
C13 N2 1.395(4) . ?
C10 C11 1.410(4) . ?
C25 C24 1.388(4) . ?
C4 C5 1.403(5) . ?
C21 C22 1.383(4) . ?
C6 C5 1.369(5) . ?
C11 C12 1.361(4) . ?
C26 O5 1.180(4) . ?
C27 O6 1.409(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O4 180.0 . 3 ?
O4 Zn1 O6 90.83(8) . . ?
O4 Zn1 O6 89.17(8) 3 . ?
O4 Zn1 O6 89.17(8) . 3 ?
O4 Zn1 O6 90.83(8) 3 3 ?
O6 Zn1 O6 180.0 . 3 ?
O4 Zn1 N1 89.07(7) . 3 ?
O4 Zn1 N1 90.93(7) 3 3 ?
O6 Zn1 N1 85.42(8) . 3 ?
O6 Zn1 N1 94.58(8) 3 3 ?
O4 Zn1 N1 90.93(7) . . ?
O4 Zn1 N1 89.07(7) 3 . ?
O6 Zn1 N1 94.58(8) . . ?
O6 Zn1 N1 85.42(8) 3 . ?
N1 Zn1 N1 180.0 3 . ?
O1 C2 N2 119.2(3) . . ?
O1 C2 C3 124.0(3) . . ?
N2 C2 C3 116.9(3) . . ?
N2 C1 C14 111.8(2) . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 C13 120.1(3) . . ?
C8 C9 C13 119.3(3) . . ?
C21 C20 C25 118.4(3) . . ?
C21 C20 C19 120.4(3) . . ?
C25 C20 C19 121.2(3) . . ?
C17 C18 C14 119.3(3) . . ?
C3 C8 C7 120.4(3) . . ?
C3 C8 C9 121.1(3) . . ?
C7 C8 C9 118.5(3) . . ?
O3 C19 O4 125.6(3) . . ?
O3 C19 C20 118.4(3) . . ?
O4 C19 C20 116.0(3) . . ?
C4 C3 C8 119.9(3) . . ?
C4 C3 C2 119.8(3) . . ?
C8 C3 C2 120.3(3) . . ?
C8 C7 C12 119.0(3) . . ?
C8 C7 C6 117.9(3) . . ?
C12 C7 C6 123.1(3) . . ?
C14 C15 C16 120.0(3) . . ?
C15 C14 C18 117.3(3) . . ?
C15 C14 C1 121.0(3) . . ?
C18 C14 C1 121.6(2) . . ?
N1 C16 C15 123.4(3) . . ?
N1 C17 C18 123.4(3) . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 C26 122.1(3) . . ?
C22 C23 C26 118.5(3) . . ?
O2 C13 N2 119.8(3) . . ?
O2 C13 C9 122.4(3) . . ?
N2 C13 C9 117.8(2) . . ?
C9 C10 C11 120.8(3) . . ?
C24 C25 C20 120.2(3) . . ?
C3 C4 C5 120.4(3) . . ?
C20 C21 C22 121.2(3) . . ?
C5 C6 C7 121.2(3) . . ?
C12 C11 C10 119.5(3) . . ?
O5 C26 C23 125.3(4) . . ?
C23 C24 C25 120.6(3) . . ?
C23 C22 C21 120.3(3) . . ?
C6 C5 C4 120.3(3) . . ?
C11 C12 C7 121.5(3) . . ?
C19 O4 Zn1 130.43(18) . . ?
C27 O6 Zn1 127.0(2) . . ?
C13 N2 C2 124.6(2) . . ?
C13 N2 C1 116.9(2) . . ?
C2 N2 C1 118.5(2) . . ?
C16 N1 C17 116.6(2) . . ?
C16 N1 Zn1 117.88(18) . . ?
C17 N1 Zn1 124.72(18) . . ?

_refine_diff_density_max         0.221
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1974680'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2019-12-30 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H42 Cd N4 O12'
_chemical_formula_weight         1051.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.5973(5)
_cell_length_b                   17.7923(12)
_cell_length_c                   17.7217(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.451(4)
_cell_angle_gamma                90
_cell_volume                     2393.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7822
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.10

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.526
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21979
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.623
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             4020
_reflns_number_gt                2905
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+1.2447P] 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         4020
_refine_ls_number_parameters     315
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.046
_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
C20 C -0.3409(3) 0.15886(15) 0.35676(15) 0.0622(9) Uani 1 1 d G . . . .
C21 C -0.3348(4) 0.20600(18) 0.29438(15) 0.0915(14) Uani 1 1 d G . . . .
H21 H -0.2330 0.2086 0.2671 0.110 Uiso 1 1 calc R U . . .
C22 C -0.4808(5) 0.24918(17) 0.27271(14) 0.1036(17) Uani 1 1 d G . . . .
H22 H -0.4768 0.2807 0.2310 0.124 Uiso 1 1 calc R U . . .
C23 C -0.6329(4) 0.24522(18) 0.3134(2) 0.0887(13) Uani 1 1 d G . . . .
C24 C -0.6390(3) 0.1981(2) 0.3758(2) 0.1150(19) Uani 1 1 d G . . . .
H24 H -0.7408 0.1954 0.4030 0.138 Uiso 1 1 calc R U . . .
C25 C -0.4930(4) 0.15490(17) 0.39747(16) 0.1005(16) Uani 1 1 d G . . . .
H25 H -0.4970 0.1234 0.4392 0.121 Uiso 1 1 calc R U . . .
Cd1 Cd 0.0000 0.0000 0.5000 0.06222(18) Uani 1 2 d DS . P . .
C3 C 0.3332(5) 0.4529(2) 0.4385(2) 0.0627(10) Uani 1 1 d . . . . .
C13 C 0.5780(6) 0.3443(2) 0.5015(3) 0.0711(11) Uani 1 1 d . . . . .
C1 C 0.3800(6) 0.3191(2) 0.6053(2) 0.0740(11) Uani 1 1 d . . . . .
H1A H 0.3100 0.3511 0.6367 0.089 Uiso 1 1 calc R U . . .
H1B H 0.4896 0.3080 0.6332 0.089 Uiso 1 1 calc R U . . .
C8 C 0.4918(5) 0.4398(2) 0.4028(2) 0.0640(10) Uani 1 1 d . . . . .
C9 C 0.6152(5) 0.3867(2) 0.4322(2) 0.0707(11) Uani 1 1 d . . . . .
C7 C 0.5276(6) 0.4807(2) 0.3365(3) 0.0749(12) Uani 1 1 d . . . . .
C2 C 0.2930(6) 0.4115(2) 0.5083(2) 0.0654(10) Uani 1 1 d . . . . .
C5 C 0.2497(7) 0.5450(3) 0.3449(3) 0.0855(13) Uani 1 1 d . . . . .
H5 H 0.1690 0.5803 0.3259 0.103 Uiso 1 1 calc R U . . .
C10 C 0.7700(6) 0.3756(3) 0.3968(3) 0.0939(14) Uani 1 1 d . . . . .
H10 H 0.8517 0.3410 0.4163 0.113 Uiso 1 1 calc R U . . .
C4 C 0.2135(6) 0.5044(2) 0.4095(3) 0.0729(11) Uani 1 1 d . . . . .
H4 H 0.1081 0.5121 0.4332 0.087 Uiso 1 1 calc R U . . .
C6 C 0.4018(7) 0.5333(3) 0.3093(3) 0.0857(13) Uani 1 1 d . . . . .
H6 H 0.4236 0.5607 0.2660 0.103 Uiso 1 1 calc R U . . .
C11 C 0.8059(7) 0.4161(4) 0.3314(3) 0.1065(17) Uani 1 1 d . . . . .
H11 H 0.9113 0.4082 0.3077 0.128 Uiso 1 1 calc R U . . .
C12 C 0.6874(8) 0.4671(4) 0.3021(3) 0.0971(15) Uani 1 1 d . . . . .
H12 H 0.7131 0.4934 0.2585 0.116 Uiso 1 1 calc R U . . .
C19 C -0.1863(6) 0.1104(2) 0.3814(2) 0.0668(10) Uani 1 1 d . . . . .
C15 C 0.1068(5) 0.2455(2) 0.5660(2) 0.0705(11) Uani 1 1 d . . . . .
H15 H 0.0438 0.2902 0.5616 0.085 Uiso 1 1 calc R U . . .
C14 C 0.2815(5) 0.2466(2) 0.5893(2) 0.0639(10) Uani 1 1 d . . . . .
C17 C 0.2737(6) 0.1134(2) 0.5798(3) 0.0862(14) Uani 1 1 d . . . . .
H17 H 0.3326 0.0679 0.5864 0.103 Uiso 1 1 calc R U . . .
C16 C 0.0249(5) 0.1780(2) 0.5492(2) 0.0685(10) Uani 1 1 d . . . . .
H16 H -0.0937 0.1785 0.5339 0.082 Uiso 1 1 calc R U . . .
C18 C 0.3627(6) 0.1787(2) 0.5973(3) 0.0853(13) Uani 1 1 d . . . . .
H18 H 0.4797 0.1765 0.6149 0.102 Uiso 1 1 calc R U . . .
C26 C -0.7970(9) 0.2883(4) 0.2923(4) 0.138(2) Uani 1 1 d . . . . .
H26 H -0.8915 0.2834 0.3235 0.165 Uiso 1 1 calc R U . . .
O1 O 0.1586(4) 0.42041(16) 0.54142(18) 0.0847(8) Uani 1 1 d . . . . .
O4 O -0.2096(4) 0.06712(15) 0.43561(17) 0.0762(8) Uani 1 1 d . . . . .
O2 O 0.6773(4) 0.29707(18) 0.5290(2) 0.0968(10) Uani 1 1 d . . . . .
O6 O 0.1934(4) 0.0242(2) 0.4061(2) 0.0936(10) Uani 1 1 d D . . . .
O3 O -0.0465(4) 0.1179(2) 0.34801(18) 0.0999(10) Uani 1 1 d . . . . .
O5 O -0.8152(7) 0.3258(3) 0.2419(3) 0.181(2) Uani 1 1 d . . . . .
N2 N 0.4191(4) 0.35982(17) 0.53526(18) 0.0636(8) Uani 1 1 d . . . . .
N1 N 0.1077(5) 0.11236(17) 0.55399(19) 0.0715(9) Uani 1 1 d . . . . .
C27 C 0.2812(9) -0.0282(4) 0.3665(4) 0.140(3) Uani 1 1 d D . . . .
H27A H 0.1995 -0.0547 0.3334 0.209 Uiso 1 1 calc R U . . .
H27B H 0.3381 -0.0631 0.4009 0.209 Uiso 1 1 calc R U . . .
H27C H 0.3682 -0.0039 0.3372 0.209 Uiso 1 1 calc R U . . .
H6A H 0.174(7) 0.063(2) 0.376(2) 0.34(6) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C20 C19 1.507(4) . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 C26 1.497(7) . ?
C24 C25 1.3900 . ?
Cd1 O4 2.260(3) 3_556 ?
Cd1 O4 2.260(3) . ?
Cd1 O6 2.308(3) . ?
Cd1 O6 2.308(3) 3_556 ?
Cd1 N1 2.348(3) . ?
Cd1 N1 2.348(3) 3_556 ?
C3 C4 1.374(6) . ?
C3 C8 1.405(5) . ?
C3 C2 1.482(5) . ?
C13 O2 1.218(5) . ?
C13 N2 1.398(6) . ?
C13 C9 1.479(6) . ?
C1 N2 1.478(5) . ?
C1 C14 1.513(5) . ?
C8 C9 1.415(6) . ?
C8 C7 1.417(6) . ?
C9 C10 1.370(6) . ?
C7 C12 1.403(7) . ?
C7 C6 1.408(7) . ?
C2 O1 1.210(4) . ?
C2 N2 1.398(5) . ?
C5 C6 1.356(6) . ?
C5 C4 1.392(6) . ?
C10 C11 1.402(7) . ?
C11 C12 1.366(7) . ?
C19 O3 1.245(5) . ?
C19 O4 1.250(5) . ?
C15 C14 1.373(5) . ?
C15 C16 1.379(5) . ?
C14 C18 1.360(5) . ?
C17 N1 1.323(5) . ?
C17 C18 1.374(6) . ?
C16 N1 1.327(5) . ?
C26 O5 1.119(7) . ?
O6 C27 1.359(6) . ?

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
C21 C20 C25 120.0 . . ?
C21 C20 C19 121.6(2) . . ?
C25 C20 C19 118.4(2) . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 C26 116.9(4) . . ?
C22 C23 C26 123.1(4) . . ?
C23 C24 C25 120.0 . . ?
C24 C25 C20 120.0 . . ?
O4 Cd1 O4 180.0 3_556 . ?
O4 Cd1 O6 90.35(11) 3_556 . ?
O4 Cd1 O6 89.65(11) . . ?
O4 Cd1 O6 89.64(11) 3_556 3_556 ?
O4 Cd1 O6 90.36(11) . 3_556 ?
O6 Cd1 O6 180.00(19) . 3_556 ?
O4 Cd1 N1 91.05(10) 3_556 . ?
O4 Cd1 N1 88.95(10) . . ?
O6 Cd1 N1 85.04(13) . . ?
O6 Cd1 N1 94.96(13) 3_556 . ?
O4 Cd1 N1 88.95(10) 3_556 3_556 ?
O4 Cd1 N1 91.05(10) . 3_556 ?
O6 Cd1 N1 94.96(13) . 3_556 ?
O6 Cd1 N1 85.04(13) 3_556 3_556 ?
N1 Cd1 N1 180.0 . 3_556 ?
C4 C3 C8 120.6(4) . . ?
C4 C3 C2 119.1(4) . . ?
C8 C3 C2 120.3(4) . . ?
O2 C13 N2 119.8(4) . . ?
O2 C13 C9 123.2(4) . . ?
N2 C13 C9 117.0(4) . . ?
N2 C1 C14 112.1(3) . . ?
C3 C8 C9 120.8(4) . . ?
C3 C8 C7 119.2(4) . . ?
C9 C8 C7 120.0(4) . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 C13 120.3(4) . . ?
C8 C9 C13 120.0(4) . . ?
C12 C7 C6 123.5(5) . . ?
C12 C7 C8 118.2(5) . . ?
C6 C7 C8 118.3(4) . . ?
O1 C2 N2 120.0(4) . . ?
O1 C2 C3 123.3(4) . . ?
N2 C2 C3 116.8(4) . . ?
C6 C5 C4 120.4(5) . . ?
C9 C10 C11 120.3(5) . . ?
C3 C4 C5 120.2(4) . . ?
C5 C6 C7 121.5(5) . . ?
C12 C11 C10 120.5(5) . . ?
C11 C12 C7 121.2(5) . . ?
O3 C19 O4 125.7(4) . . ?
O3 C19 C20 118.1(4) . . ?
O4 C19 C20 116.2(4) . . ?
C14 C15 C16 119.9(4) . . ?
C18 C14 C15 116.5(4) . . ?
C18 C14 C1 121.3(4) . . ?
C15 C14 C1 122.2(4) . . ?
N1 C17 C18 122.9(4) . . ?
N1 C16 C15 122.9(4) . . ?
C14 C18 C17 120.7(4) . . ?
O5 C26 C23 125.4(8) . . ?
C19 O4 Cd1 126.4(3) . . ?
C27 O6 Cd1 125.9(4) . . ?
C13 N2 C2 125.1(4) . . ?
C13 N2 C1 118.1(3) . . ?
C2 N2 C1 116.8(3) . . ?
C17 N1 C16 116.9(3) . . ?
C17 N1 Cd1 117.6(3) . . ?
C16 N1 Cd1 124.5(3) . . ?

_refine_diff_density_max         0.470
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.057

