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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1921703'
loop_
_audit_author_name
_audit_author_address
'Ahmad Husain'
;DAV University Jalandhar
India
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;
_audit_creation_date             2019-10-07
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.03 svn.r3662 for OlexSys, GUI svn.r5948)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H56 N14 O14 Zn2, N2 O6'
_chemical_formula_sum            'C48 H56 N16 O20 Zn2'
_chemical_formula_weight         1307.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H N O'
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'

_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                   9.3608(3)
_cell_length_b                   9.9545(4)
_cell_length_c                   17.4674(5)
_cell_angle_alpha                93.775(3)
_cell_angle_beta                 102.159(2)
_cell_angle_gamma                112.230(3)
_cell_volume                     1453.70(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12715
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.1730
_cell_measurement_theta_min      3.3270
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18354
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         3.337
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00 -19.00   0.50    7.00    --   -9.95 110.00 152.00   52
  2  ω     -9.00  50.00   0.50    7.00    --   10.22-110.00  57.00  118
  3  ω    -73.00   3.00   0.50    7.00    --   -9.95 -57.00  60.00  152
  4  ω    -52.00 -13.00   0.50    7.00    --   -9.95 125.00-150.00   78
  5  ω    -35.00  -8.00   0.50    7.00    --   10.22 120.00 116.64   54
  6  ω    -54.00 -29.00   0.50    7.00    --   10.22 -77.00-150.00   50
  7  ω    -19.00  22.00   0.50    7.00    --   10.22 -77.00-150.00   82
  8  ω    -19.00   6.00   0.50    7.00    --   10.22 -99.00  90.00   50
  9  ω    -30.00  -5.00   0.50    7.00    --   10.22 121.00 -98.95   50
 10  ω     11.00  37.00   0.50    7.00    --   10.22 -99.00  90.00   52
 11  ω    -51.00  24.00   0.50    7.00    --   10.22 -38.00 120.00  150
 12  ω    -24.00   1.00   0.50    7.00    --   10.22 121.00 156.61   50
 13  ω    -14.00  75.00   0.50    7.00    --   10.22  77.00 -30.00  178
 14  ω    -60.00  21.00   0.50    7.00    --   10.22 -19.00-180.00  162
 15  ω    -54.00  13.00   0.50    7.00    --   10.22 -38.00 -90.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0000366000
_diffrn_orient_matrix_UB_12      -0.0673606000
_diffrn_orient_matrix_UB_13      0.0109691000
_diffrn_orient_matrix_UB_21      -0.0043454000
_diffrn_orient_matrix_UB_22      -0.0253179000
_diffrn_orient_matrix_UB_23      -0.0396878000
_diffrn_orient_matrix_UB_31      0.0845446000
_diffrn_orient_matrix_UB_32      0.0300684000
_diffrn_orient_matrix_UB_33      0.0087116000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4422
_reflns_number_total             5702
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C1(H1), C2(H2A), C3(H3A), C5(H5), C8(H8), C9(H9), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Zn1 Zn 0.77817(3) 0.87421(3) 0.12842(2) 0.04271(13) Uani 1 1 d . . . . .
O1 O 0.2005(4) 0.4416(2) 0.69906(14) 0.1126(10) Uani 1 1 d . . . . .
O2 O 0.2258(3) 0.3819(2) 0.30260(13) 0.0796(7) Uani 1 1 d . . . . .
O3 O 0.6666(2) 0.8745(2) 0.00932(10) 0.0566(5) Uani 1 1 d . . . . .
O4 O 0.8128(2) 0.6684(2) 0.08819(11) 0.0637(5) Uani 1 1 d . . . . .
O5 O 0.9873(2) 0.8782(2) 0.08307(13) 0.0685(6) Uani 1 1 d . . . . .
O6 O 1.0211(2) 0.6807(2) 0.05094(12) 0.0665(6) Uani 1 1 d . . . . .
O7 O 0.9130(2) 0.9024(2) 0.24281(10) 0.0542(5) Uani 1 1 d . . . . .
N1 N 0.1821(2) 0.9056(2) 0.84891(11) 0.0408(5) Uani 1 1 d . . . . .
N2 N 0.2344(3) 0.6782(2) 0.69420(12) 0.0512(6) Uani 1 1 d . . . . .
H2 H 0.257295 0.746320 0.665355 0.061 Uiso 1 1 calc R U . . .
N3 N 0.4140(2) 0.6128(2) 0.32208(12) 0.0469(5) Uani 1 1 d . . . . .
H3 H 0.481319 0.686273 0.357320 0.056 Uiso 1 1 calc R U . . .
N4 N 0.5671(2) 0.7372(2) 0.15231(11) 0.0408(5) Uani 1 1 d . . . . .
N5 N 0.6540(2) 0.8823(2) -0.12043(12) 0.0486(5) Uani 1 1 d . . . . .
N6 N 0.9423(3) 0.7406(3) 0.07343(12) 0.0506(5) Uani 1 1 d . . . . .
N7 N 1.0995(3) 0.8929(3) 0.34349(14) 0.0571(6) Uani 1 1 d . . . . .
C1 C 0.1564(3) 0.8163(3) 0.90374(14) 0.0454(6) Uani 1 1 d . . . . .
H1 H 0.138787 0.849306 0.950507 0.055 Uiso 1 1 calc R U . . .
C2 C 0.1554(3) 0.6783(3) 0.89279(15) 0.0510(7) Uani 1 1 d . . . . .
H2A H 0.136113 0.619139 0.931704 0.061 Uiso 1 1 calc R U . . .
C3 C 0.1828(3) 0.6264(3) 0.82454(15) 0.0490(6) Uani 1 1 d . . . . .
H3A H 0.185867 0.534205 0.817569 0.059 Uiso 1 1 calc R U . . .
C4 C 0.2057(3) 0.7158(3) 0.76631(14) 0.0411(6) Uani 1 1 d . . . . .
C5 C 0.2021(3) 0.8528(3) 0.78143(14) 0.0434(6) Uani 1 1 d . . . . .
H5 H 0.214338 0.911732 0.742093 0.052 Uiso 1 1 calc R U . . .
C6 C 0.2306(4) 0.5481(3) 0.66445(17) 0.0627(8) Uani 1 1 d . . . . .
C7 C 0.2627(3) 0.5391(3) 0.58437(16) 0.0536(7) Uani 1 1 d . . . . .
C8 C 0.1723(5) 0.4129(3) 0.5298(2) 0.0903(12) Uani 1 1 d . . . . .
H8 H 0.096813 0.333734 0.544294 0.108 Uiso 1 1 calc R U . . .
C9 C 0.1922(4) 0.4026(3) 0.45456(19) 0.0795(10) Uani 1 1 d . . . . .
H9 H 0.127646 0.317639 0.418189 0.095 Uiso 1 1 calc R U . . .
C10 C 0.3060(3) 0.5157(3) 0.43183(15) 0.0456(6) Uani 1 1 d . . . . .
C11 C 0.4012(3) 0.6398(3) 0.48766(15) 0.0482(6) Uani 1 1 d . . . . .
H11 H 0.482452 0.715824 0.474479 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3773(3) 0.6523(3) 0.56268(15) 0.0514(7) Uani 1 1 d . . . . .
H12 H 0.439480 0.738141 0.598764 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3129(3) 0.4966(3) 0.34751(16) 0.0488(6) Uani 1 1 d . . . . .
C14 C 0.4165(3) 0.6216(3) 0.24208(14) 0.0402(6) Uani 1 1 d . . . . .
C15 C 0.2841(3) 0.5459(3) 0.17917(15) 0.0504(7) Uani 1 1 d . . . . .
H15 H 0.188027 0.483634 0.187875 0.060 Uiso 1 1 calc R U . . .
C16 C 0.2987(3) 0.5653(3) 0.10366(16) 0.0550(7) Uani 1 1 d . . . . .
H16 H 0.212454 0.513714 0.060394 0.066 Uiso 1 1 calc R U . . .
C17 C 0.4393(3) 0.6600(3) 0.09177(15) 0.0493(6) Uani 1 1 d . . . . .
H17 H 0.446750 0.671279 0.040141 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5547(3) 0.7151(3) 0.22544(14) 0.0399(6) Uani 1 1 d . . . . .
H18 H 0.643896 0.765268 0.267549 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6066(4) 1.0037(4) -0.12125(18) 0.0718(9) Uani 1 1 d . . . . .
H19A H 0.545748 0.999963 -0.082910 0.108 Uiso 1 1 calc R U . . .
H19B H 0.542434 0.997883 -0.173096 0.108 Uiso 1 1 calc R U . . .
H19C H 0.699778 1.094395 -0.108287 0.108 Uiso 1 1 calc R U . . .
C20 C 0.6852(5) 0.8294(4) -0.19223(18) 0.0879(11) Uani 1 1 d . . . . .
H20A H 0.728256 0.757000 -0.181568 0.132 Uiso 1 1 calc R U . . .
H20B H 0.760596 0.910164 -0.209162 0.132 Uiso 1 1 calc R U . . .
H20C H 0.587514 0.786104 -0.233283 0.132 Uiso 1 1 calc R U . . .
C21 C 0.6848(3) 0.8320(3) -0.05532(17) 0.0590(7) Uani 1 1 d . . . . .
H21 H 0.723512 0.758726 -0.056833 0.071 Uiso 1 1 calc R U . . .
C22 C 1.0041(3) 0.8480(3) 0.27389(17) 0.0547(7) Uani 1 1 d . . . . .
H22 H 1.003752 0.766684 0.244250 0.066 Uiso 1 1 calc R U . . .
C23 C 1.1991(5) 0.8186(6) 0.3775(3) 0.1168(16) Uani 1 1 d . . . . .
H23A H 1.171387 0.785053 0.424778 0.175 Uiso 1 1 calc R U . . .
H23B H 1.309239 0.885746 0.390395 0.175 Uiso 1 1 calc R U . . .
H23C H 1.182312 0.736056 0.339807 0.175 Uiso 1 1 calc R U . . .
C24 C 1.1064(6) 1.0168(5) 0.3920(2) 0.145(2) Uani 1 1 d . . . . .
H24A H 1.066406 1.075086 0.359253 0.218 Uiso 1 1 calc R U . . .
H24B H 1.214934 1.075032 0.420720 0.218 Uiso 1 1 calc R U . . .
H24C H 1.042342 0.983941 0.428847 0.218 Uiso 1 1 calc R U . . .
O8 O 0.2080(2) 0.8847(2) 0.58620(12) 0.0706(6) Uani 1 1 d . . . . .
O9 O 0.3312(3) 1.1153(2) 0.58312(12) 0.0888(8) Uani 1 1 d . . . . .
O10 O 0.4401(3) 1.0067(2) 0.66394(14) 0.0800(6) Uani 1 1 d . . . . .
N8 N 0.3280(3) 1.0017(3) 0.61030(14) 0.0590(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
Zn1 O3 2.1228(17) . ?
Zn1 O4 2.281(2) . ?
Zn1 O5 2.250(2) . ?
Zn1 O7 2.0641(17) . ?
Zn1 N1 2.076(2) 2_676 ?
Zn1 N4 2.0789(19) . ?
O1 C6 1.224(3) . ?
O2 C13 1.222(3) . ?
O3 C21 1.247(3) . ?
O4 N6 1.245(3) . ?
O5 N6 1.259(3) . ?
O6 N6 1.215(3) . ?
O7 C22 1.228(3) . ?
N1 C1 1.346(3) . ?
N1 C5 1.336(3) . ?
N2 H2 0.8600 . ?
N2 C4 1.399(3) . ?
N2 C6 1.348(3) . ?
N3 H3 0.8600 . ?
N3 C13 1.359(3) . ?
N3 C14 1.410(3) . ?
N4 C17 1.343(3) . ?
N4 C18 1.332(3) . ?
N5 C19 1.436(4) . ?
N5 C20 1.456(3) . ?
N5 C21 1.294(3) . ?
N7 C22 1.283(3) . ?
N7 C23 1.454(4) . ?
N7 C24 1.422(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.379(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.393(3) . ?
C4 C5 1.386(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.495(4) . ?
C7 C8 1.379(4) . ?
C7 C12 1.370(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(4) . ?
C10 C11 1.383(3) . ?
C10 C13 1.491(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(3) . ?
C12 H12 0.9300 . ?
C14 C15 1.386(3) . ?
C14 C18 1.381(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.366(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
O8 N8 1.242(3) . ?
O9 N8 1.248(3) . ?
O10 N8 1.234(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O4 89.81(7) . . ?
O3 Zn1 O5 86.32(7) . . ?
O5 Zn1 O4 56.12(7) . . ?
O7 Zn1 O3 171.56(7) . . ?
O7 Zn1 O4 93.57(7) . . ?
O7 Zn1 O5 89.15(7) . . ?
O7 Zn1 N1 86.90(7) . 2_676 ?
O7 Zn1 N4 93.88(7) . . ?
N1 Zn1 O3 87.28(7) 2_676 . ?
N1 Zn1 O4 159.91(8) 2_676 . ?
N1 Zn1 O5 103.83(8) 2_676 . ?
N1 Zn1 N4 112.06(8) 2_676 . ?
N4 Zn1 O3 93.96(7) . . ?
N4 Zn1 O4 87.97(7) . . ?
N4 Zn1 O5 144.09(8) . . ?
C21 O3 Zn1 131.97(18) . . ?
N6 O4 Zn1 93.03(15) . . ?
N6 O5 Zn1 94.13(15) . . ?
C22 O7 Zn1 133.19(19) . . ?
C1 N1 Zn1 122.56(16) . 2_676 ?
C5 N1 Zn1 119.59(16) . 2_676 ?
C5 N1 C1 117.3(2) . . ?
C4 N2 H2 116.1 . . ?
C6 N2 H2 116.1 . . ?
C6 N2 C4 127.8(2) . . ?
C13 N3 H3 117.6 . . ?
C13 N3 C14 124.7(2) . . ?
C14 N3 H3 117.6 . . ?
C17 N4 Zn1 119.39(16) . . ?
C18 N4 Zn1 122.81(15) . . ?
C18 N4 C17 117.7(2) . . ?
C19 N5 C20 118.2(2) . . ?
C21 N5 C19 120.7(2) . . ?
C21 N5 C20 120.6(3) . . ?
O4 N6 O5 116.7(2) . . ?
O6 N6 O4 121.5(2) . . ?
O6 N6 O5 121.9(2) . . ?
C22 N7 C23 122.7(3) . . ?
C22 N7 C24 120.0(3) . . ?
C24 N7 C23 117.2(3) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(2) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2A 119.7 . . ?
C1 C2 C3 120.5(2) . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 H3A 120.9 . . ?
C2 C3 C4 118.2(2) . . ?
C4 C3 H3A 120.9 . . ?
C3 C4 N2 124.7(2) . . ?
C5 C4 N2 117.7(2) . . ?
C5 C4 C3 117.6(2) . . ?
N1 C5 C4 124.2(2) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
O1 C6 N2 123.3(3) . . ?
O1 C6 C7 120.9(2) . . ?
N2 C6 C7 115.8(2) . . ?
C8 C7 C6 118.9(3) . . ?
C12 C7 C6 122.5(3) . . ?
C12 C7 C8 118.6(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 118.0(2) . . ?
C9 C10 C13 116.9(2) . . ?
C11 C10 C13 125.1(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 120.5(3) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
O2 C13 N3 121.7(2) . . ?
O2 C13 C10 120.6(2) . . ?
N3 C13 C10 117.7(2) . . ?
C15 C14 N3 123.1(2) . . ?
C18 C14 N3 118.7(2) . . ?
C18 C14 C15 118.1(2) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.2(2) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
N4 C17 C16 122.1(2) . . ?
N4 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
N4 C18 C14 123.5(2) . . ?
N4 C18 H18 118.3 . . ?
C14 C18 H18 118.3 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 N5 124.8(3) . . ?
O3 C21 H21 117.6 . . ?
N5 C21 H21 117.6 . . ?
O7 C22 N7 125.9(3) . . ?
O7 C22 H22 117.0 . . ?
N7 C22 H22 117.0 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 H24A 109.5 . . ?
N7 C24 H24B 109.5 . . ?
N7 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O8 N8 O9 119.9(3) . . ?
O10 N8 O8 119.7(3) . . ?
O10 N8 O9 120.2(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O8 0.86 2.12 2.923(3) 155.6 . yes
N2 H2 O10 0.86 2.51 3.251(3) 144.4 . yes
N2 H2 N8 0.86 2.67 3.509(3) 164.5 . yes
N3 H3 O9 0.86 2.10 2.936(3) 164.5 2_676 yes
C1 H1 O6 0.93 2.63 3.252(3) 124.9 1_456 yes
C3 H3A O1 0.93 2.26 2.840(3) 119.7 . yes
C5 H5 O7 0.93 2.58 3.035(3) 110.7 2_676 yes
C15 H15 O2 0.93 2.33 2.810(3) 112.1 . yes
C16 H16 O6 0.93 2.61 3.525(3) 167.6 2_665 yes
C17 H17 O3 0.93 2.46 3.069(3) 122.7 . yes
C18 H18 O7 0.93 2.52 3.096(3) 120.7 . yes
C19 H19C O6 0.96 2.65 3.596(4) 168.8 2_775 yes
C20 H20A O2 0.96 2.65 3.209(4) 117.7 2_665 yes
C23 H23B O10 0.96 2.59 3.422(5) 144.7 2_776 yes

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
Zn1 O3 C21 N5 -154.3(2) . . . . ?
Zn1 O4 N6 O5 -2.6(2) . . . . ?
Zn1 O4 N6 O6 177.4(2) . . . . ?
Zn1 O5 N6 O4 2.6(2) . . . . ?
Zn1 O5 N6 O6 -177.3(2) . . . . ?
Zn1 O7 C22 N7 168.3(2) . . . . ?
Zn1 N1 C1 C2 -169.48(18) 2_676 . . . ?
Zn1 N1 C5 C4 168.48(19) 2_676 . . . ?
Zn1 N4 C17 C16 178.2(2) . . . . ?
Zn1 N4 C18 C14 -178.29(17) . . . . ?
O1 C6 C7 C8 39.9(5) . . . . ?
O1 C6 C7 C12 -141.0(3) . . . . ?
N1 C1 C2 C3 0.7(4) . . . . ?
N2 C4 C5 N1 -177.3(2) . . . . ?
N2 C6 C7 C8 -139.0(3) . . . . ?
N2 C6 C7 C12 40.1(4) . . . . ?
N3 C14 C15 C16 178.4(2) . . . . ?
N3 C14 C18 N4 -176.4(2) . . . . ?
C1 N1 C5 C4 -3.3(3) . . . . ?
C1 C2 C3 C4 -2.2(4) . . . . ?
C2 C3 C4 N2 -180.0(2) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C3 C4 C5 N1 1.8(4) . . . . ?
C4 N2 C6 O1 -0.3(5) . . . . ?
C4 N2 C6 C7 178.5(2) . . . . ?
C5 N1 C1 C2 2.0(3) . . . . ?
C6 N2 C4 C3 6.8(4) . . . . ?
C6 N2 C4 C5 -174.3(3) . . . . ?
C6 C7 C8 C9 176.8(3) . . . . ?
C6 C7 C12 C11 -179.1(3) . . . . ?
C7 C8 C9 C10 2.0(6) . . . . ?
C8 C7 C12 C11 0.1(4) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C8 C9 C10 C13 -177.2(3) . . . . ?
C9 C10 C11 C12 -3.1(4) . . . . ?
C9 C10 C13 O2 -3.5(4) . . . . ?
C9 C10 C13 N3 173.8(3) . . . . ?
C10 C11 C12 C7 2.7(4) . . . . ?
C11 C10 C13 O2 178.7(3) . . . . ?
C11 C10 C13 N3 -3.9(4) . . . . ?
C12 C7 C8 C9 -2.4(5) . . . . ?
C13 N3 C14 C15 26.2(4) . . . . ?
C13 N3 C14 C18 -157.0(2) . . . . ?
C13 C10 C11 C12 174.6(2) . . . . ?
C14 N3 C13 O2 8.0(4) . . . . ?
C14 N3 C13 C10 -169.3(2) . . . . ?
C14 C15 C16 C17 -1.7(4) . . . . ?
C15 C14 C18 N4 0.6(4) . . . . ?
C15 C16 C17 N4 -0.2(4) . . . . ?
C17 N4 C18 C14 -2.4(3) . . . . ?
C18 N4 C17 C16 2.2(4) . . . . ?
C18 C14 C15 C16 1.5(4) . . . . ?
C19 N5 C21 O3 5.2(4) . . . . ?
C20 N5 C21 O3 177.6(3) . . . . ?
C23 N7 C22 O7 177.3(3) . . . . ?
C24 N7 C22 O7 -0.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.427
_oxdiff_exptl_absorpt_empirical_full_min 0.753
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1921704'
loop_
_audit_author_name
_audit_author_address
'Ahmad Husain'
;DAV University Jalandhar
India
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;
_audit_creation_date             2019-10-07
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.03 svn.r3662 for OlexSys, GUI svn.r5948)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 Cd N10 O6, N2 O6'
_chemical_formula_sum            'C42 H42 Cd N12 O12'
_chemical_formula_weight         1019.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cd C H N O '
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.1917(3)
_cell_length_b                   18.4359(5)
_cell_length_c                   11.7353(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.771(2)
_cell_angle_gamma                90
_cell_volume                     2193.81(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6550
_cell_measurement_temperature    298
_cell_measurement_theta_max      21.8780
_cell_measurement_theta_min      3.3470
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20048
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.416
_diffrn_reflns_theta_min         3.356
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00 -14.00   0.50   16.27    --   -9.79 -54.00 -52.00   58
  2  ω     13.00  50.00   0.50   16.27    --   -9.79  54.00  91.00   74
  3  ω      9.00  34.00   0.50   16.27    --   10.07  54.00  91.00   50
  4  ω    -37.00 -12.00   0.50   16.27    --   10.07 -54.00 -52.00   50
  5  ω    -22.00  61.00   0.50   16.27    --   -9.79  19.00   0.00  166
  6  ω     -8.00  73.00   0.50   16.27    --   10.07  57.00 -90.00  162
  7  ω     -6.00  50.00   0.50   16.27    --   10.07  57.00 120.00  112
  8  ω      3.00  52.00   0.50   16.27    --   10.07-125.00  90.00   98
  9  ω      4.00  58.00   0.50   16.27    --   10.07-125.00 -30.00  108
 10  ω    -53.00   5.00   0.50   16.27    --   10.07 -19.00-180.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0202299000
_diffrn_orient_matrix_UB_12      -0.0234479000
_diffrn_orient_matrix_UB_13      0.0428711000
_diffrn_orient_matrix_UB_21      0.0668157000
_diffrn_orient_matrix_UB_22      -0.0088389000
_diffrn_orient_matrix_UB_23      0.0170216000
_diffrn_orient_matrix_UB_31      0.0039829000
_diffrn_orient_matrix_UB_32      0.0291982000
_diffrn_orient_matrix_UB_33      0.0395617000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2684
_reflns_number_total             4669
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008)'
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      0.966
_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)+(0.0347P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0969
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3A), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Cd1 Cd 1.000000 0.500000 0.000000 0.04434(15) Uani 1 2 d S . P . .
O1 O -0.0372(2) 0.64450(15) 0.4055(2) 0.0795(9) Uani 1 1 d . . . . .
O2 O 0.5441(2) 0.76462(14) 0.2077(2) 0.0721(8) Uani 1 1 d . . . . .
O3 O 1.1919(2) 0.56783(13) -0.0104(2) 0.0652(7) Uani 1 1 d . . . . .
N1 N -0.0683(3) 0.54177(14) 0.8140(2) 0.0460(7) Uani 1 1 d . . . . .
N2 N 0.0786(3) 0.58817(16) 0.5538(2) 0.0449(8) Uani 1 1 d . . . . .
H2 H 0.156(3) 0.5804(17) 0.584(3) 0.055(12) Uiso 1 1 d . . . . .
N3 N 0.6411(3) 0.65561(17) 0.2421(2) 0.0484(8) Uani 1 1 d . . . . .
H3 H 0.625(3) 0.6117(18) 0.262(3) 0.053(11) Uiso 1 1 d . . . . .
N4 N 0.9044(3) 0.60336(15) 0.0719(2) 0.0475(7) Uani 1 1 d . . . . .
N5 N 1.3652(3) 0.63966(18) -0.0283(2) 0.0509(8) Uani 1 1 d . . . . .
C1 C -0.1964(3) 0.55182(18) 0.7804(3) 0.0537(10) Uani 1 1 d . . . . .
H1 H -0.257236 0.543562 0.832953 0.064 Uiso 1 1 calc R U . . .
C2 C -0.2413(3) 0.57355(19) 0.6731(3) 0.0580(10) Uani 1 1 d . . . . .
H2A H -0.331181 0.580560 0.653925 0.070 Uiso 1 1 calc R U . . .
C3 C -0.1544(3) 0.58527(18) 0.5923(3) 0.0519(10) Uani 1 1 d . . . . .
H3A H -0.184436 0.598695 0.517836 0.062 Uiso 1 1 calc R U . . .
C4 C -0.0214(3) 0.57651(17) 0.6251(3) 0.0397(8) Uani 1 1 d . . . . .
C5 C 0.0159(3) 0.55449(17) 0.7358(3) 0.0458(9) Uani 1 1 d . . . . .
H5 H 0.105408 0.548057 0.757660 0.055 Uiso 1 1 calc R U . . .
C6 C 0.0677(4) 0.62386(19) 0.4521(3) 0.0492(9) Uani 1 1 d . . . . .
C7 C 0.1937(3) 0.63934(19) 0.4011(3) 0.0448(9) Uani 1 1 d . . . . .
C8 C 0.1947(3) 0.6965(2) 0.3251(3) 0.0603(11) Uani 1 1 d . . . . .
H8 H 0.117228 0.722308 0.305865 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3067(4) 0.7164(2) 0.2774(3) 0.0557(10) Uani 1 1 d . . . . .
H9 H 0.304549 0.755751 0.227766 0.067 Uiso 1 1 calc R U . . .
C10 C 0.4233(3) 0.67800(18) 0.3028(3) 0.0442(8) Uani 1 1 d . . . . .
C11 C 0.4233(3) 0.61945(18) 0.3762(3) 0.0451(9) Uani 1 1 d . . . . .
H11 H 0.499570 0.592076 0.392008 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3107(3) 0.60118(17) 0.4265(3) 0.0445(9) Uani 1 1 d . . . . .
H12 H 0.313318 0.562798 0.478111 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5397(3) 0.7044(2) 0.2476(3) 0.0482(9) Uani 1 1 d . . . . .
C14 C 0.7489(3) 0.66471(18) 0.1777(3) 0.0395(8) Uani 1 1 d . . . . .
C15 C 0.7996(3) 0.73051(19) 0.1497(3) 0.0479(9) Uani 1 1 d . . . . .
H15 H 0.765349 0.773467 0.175864 0.057 Uiso 1 1 calc R U . . .
C16 C 0.9016(3) 0.7316(2) 0.0823(3) 0.0572(10) Uani 1 1 d . . . . .
H16 H 0.937256 0.775650 0.062101 0.069 Uiso 1 1 calc R U . . .
C17 C 0.9508(3) 0.6684(2) 0.0449(3) 0.0602(11) Uani 1 1 d . . . . .
H17 H 1.019598 0.670464 -0.001407 0.072 Uiso 1 1 calc R U . . .
C18 C 0.8060(3) 0.60282(18) 0.1377(3) 0.0420(8) Uani 1 1 d . . . . .
H18 H 0.773343 0.558098 0.158198 0.050 Uiso 1 1 calc R U . . .
C19 C 1.3106(4) 0.5779(2) -0.0050(3) 0.0577(11) Uani 1 1 d . . . . .
H19 H 1.379(4) 0.540(2) 0.019(3) 0.086(13) Uiso 1 1 d . . . . .
C20 C 1.2860(4) 0.7027(2) -0.0597(4) 0.0955(15) Uani 1 1 d . . . . .
H20A H 1.216766 0.689740 -0.117623 0.143 Uiso 1 1 calc R U . . .
H20B H 1.340304 0.739547 -0.088706 0.143 Uiso 1 1 calc R U . . .
H20C H 1.248279 0.720786 0.006476 0.143 Uiso 1 1 calc R U . . .
C21 C 1.5067(3) 0.6481(3) -0.0350(4) 0.0878(14) Uani 1 1 d . . . . .
H21A H 1.552606 0.607406 0.001268 0.132 Uiso 1 1 calc R U . . .
H21B H 1.536613 0.691956 0.003275 0.132 Uiso 1 1 calc R U . . .
H21C H 1.523887 0.650360 -0.113828 0.132 Uiso 1 1 calc R U . . .
O4 O 0.5286(3) 0.49324(13) 0.2042(2) 0.0681(8) Uani 1 1 d . . . . .
O5 O 0.6073(4) 0.39965(17) 0.2972(2) 0.1075(12) Uani 1 1 d . . . . .
O6 O 0.6858(2) 0.50441(13) 0.3387(2) 0.0615(7) Uani 1 1 d . . . . .
N6 N 0.6062(3) 0.4653(2) 0.2795(3) 0.0521(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.335(2) . ?
Cd1 O3 2.335(2) 3_765 ?
Cd1 N1 2.353(3) 1_654 ?
Cd1 N1 2.353(3) 3_666 ?
Cd1 N4 2.336(3) . ?
Cd1 N4 2.336(3) 3_765 ?
O1 C6 1.212(4) . ?
O2 C13 1.208(4) . ?
O3 C19 1.219(4) . ?
N1 C1 1.338(4) . ?
N1 C5 1.338(4) . ?
N2 H2 0.84(3) . ?
N2 C4 1.399(4) . ?
N2 C6 1.358(4) . ?
N3 H3 0.86(3) . ?
N3 C13 1.376(4) . ?
N3 C14 1.404(4) . ?
N4 C17 1.339(4) . ?
N4 C18 1.326(3) . ?
N5 C19 1.308(4) . ?
N5 C20 1.442(4) . ?
N5 C21 1.460(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.357(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.378(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.381(4) . ?
C4 C5 1.377(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.497(4) . ?
C7 C8 1.381(4) . ?
C7 C12 1.391(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(4) . ?
C10 C11 1.381(4) . ?
C10 C13 1.489(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9300 . ?
C14 C15 1.372(4) . ?
C14 C18 1.385(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.358(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 1.01(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O4 N6 1.237(4) . ?
O5 N6 1.227(3) . ?
O6 N6 1.244(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
O3 Cd1 O3 180.0 . 3_765 ?
O3 Cd1 N1 86.99(9) 3_765 3_666 ?
O3 Cd1 N1 93.01(9) 3_765 1_654 ?
O3 Cd1 N1 93.01(9) . 3_666 ?
O3 Cd1 N1 86.99(9) . 1_654 ?
O3 Cd1 N4 87.93(9) . . ?
O3 Cd1 N4 87.93(9) 3_765 3_765 ?
O3 Cd1 N4 92.07(9) 3_765 . ?
O3 Cd1 N4 92.07(9) . 3_765 ?
N1 Cd1 N1 180.00(12) 1_654 3_666 ?
N4 Cd1 N1 88.45(9) . 1_654 ?
N4 Cd1 N1 88.45(9) 3_765 3_666 ?
N4 Cd1 N1 91.55(9) . 3_666 ?
N4 Cd1 N1 91.55(9) 3_765 1_654 ?
N4 Cd1 N4 180.0 . 3_765 ?
C19 O3 Cd1 155.6(3) . . ?
C1 N1 Cd1 120.5(2) . 1_456 ?
C1 N1 C5 116.6(3) . . ?
C5 N1 Cd1 122.9(2) . 1_456 ?
C4 N2 H2 116(2) . . ?
C6 N2 H2 116(2) . . ?
C6 N2 C4 126.9(3) . . ?
C13 N3 H3 116(2) . . ?
C13 N3 C14 125.4(3) . . ?
C14 N3 H3 116(2) . . ?
C17 N4 Cd1 118.4(2) . . ?
C18 N4 Cd1 124.9(2) . . ?
C18 N4 C17 116.7(3) . . ?
C19 N5 C20 121.0(3) . . ?
C19 N5 C21 123.2(3) . . ?
C20 N5 C21 115.6(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(3) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2A 119.8 . . ?
C1 C2 C3 120.3(3) . . ?
C3 C2 H2A 119.8 . . ?
C2 C3 H3A 121.0 . . ?
C2 C3 C4 118.1(3) . . ?
C4 C3 H3A 121.0 . . ?
C3 C4 N2 124.7(3) . . ?
C5 C4 N2 117.5(3) . . ?
C5 C4 C3 117.9(3) . . ?
N1 C5 C4 124.2(3) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
O1 C6 N2 122.6(3) . . ?
O1 C6 C7 120.8(3) . . ?
N2 C6 C7 116.5(3) . . ?
C8 C7 C6 117.8(3) . . ?
C8 C7 C12 117.6(3) . . ?
C12 C7 C6 124.7(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C13 116.3(3) . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 C13 125.2(3) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
O2 C13 N3 121.7(3) . . ?
O2 C13 C10 122.1(3) . . ?
N3 C13 C10 116.2(3) . . ?
C15 C14 N3 124.7(3) . . ?
C15 C14 C18 117.8(3) . . ?
C18 C14 N3 117.6(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(3) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
N4 C17 C16 122.8(3) . . ?
N4 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
N4 C18 C14 124.1(3) . . ?
N4 C18 H18 118.0 . . ?
C14 C18 H18 118.0 . . ?
O3 C19 N5 124.3(4) . . ?
O3 C19 H19 124(2) . . ?
N5 C19 H19 112(2) . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 N6 O6 119.4(3) . . ?
O5 N6 O4 121.7(4) . . ?
O5 N6 O6 118.9(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O5 0.84(3) 2.69(3) 3.498(5) 161(3) 3_666 yes
N2 H2 O6 0.84(3) 2.36(3) 3.109(4) 148(3) 3_666 yes
N3 H3 O4 0.86(3) 2.46(3) 3.220(4) 147(3) . yes
N3 H3 O6 0.86(3) 2.23(3) 3.026(4) 152(3) . yes
N3 H3 N6 0.86(3) 2.71(3) 3.559(5) 166(3) . yes
C3 H3A O1 0.93 2.26 2.820(4) 118.2 . yes
C15 H15 O2 0.93 2.33 2.828(4) 113.3 . yes
C17 H17 O3 0.93 2.59 3.197(4) 123.3 . yes
C18 H18 O6 0.93 2.58 3.307(4) 135.7 . yes

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
Cd1 O3 C19 N5 177.2(4) . . . . ?
Cd1 N1 C1 C2 -177.8(3) 1_456 . . . ?
Cd1 N1 C5 C4 177.6(2) 1_456 . . . ?
Cd1 N4 C17 C16 179.9(3) . . . . ?
Cd1 N4 C18 C14 -178.7(2) . . . . ?
O1 C6 C7 C8 21.7(5) . . . . ?
O1 C6 C7 C12 -159.7(3) . . . . ?
N1 C1 C2 C3 1.0(6) . . . . ?
N2 C4 C5 N1 179.5(3) . . . . ?
N2 C6 C7 C8 -156.1(3) . . . . ?
N2 C6 C7 C12 22.5(5) . . . . ?
N3 C14 C15 C16 -177.3(3) . . . . ?
N3 C14 C18 N4 177.0(3) . . . . ?
C1 N1 C5 C4 -0.3(5) . . . . ?
C1 C2 C3 C4 -2.0(5) . . . . ?
C2 C3 C4 N2 -178.4(3) . . . . ?
C2 C3 C4 C5 1.9(5) . . . . ?
C3 C4 C5 N1 -0.7(5) . . . . ?
C4 N2 C6 O1 -7.2(6) . . . . ?
C4 N2 C6 C7 170.5(3) . . . . ?
C5 N1 C1 C2 0.2(5) . . . . ?
C6 N2 C4 C3 15.2(5) . . . . ?
C6 N2 C4 C5 -165.0(3) . . . . ?
C6 C7 C8 C9 177.6(3) . . . . ?
C6 C7 C12 C11 -179.4(3) . . . . ?
C7 C8 C9 C10 1.3(6) . . . . ?
C8 C7 C12 C11 -0.8(5) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C8 C9 C10 C13 -179.3(3) . . . . ?
C9 C10 C11 C12 -2.3(5) . . . . ?
C9 C10 C13 O2 18.2(5) . . . . ?
C9 C10 C13 N3 -160.3(3) . . . . ?
C10 C11 C12 C7 2.5(5) . . . . ?
C11 C10 C13 O2 -161.5(3) . . . . ?
C11 C10 C13 N3 20.0(5) . . . . ?
C12 C7 C8 C9 -1.1(5) . . . . ?
C13 N3 C14 C15 27.8(5) . . . . ?
C13 N3 C14 C18 -150.6(3) . . . . ?
C13 C10 C11 C12 177.4(3) . . . . ?
C14 N3 C13 O2 -9.7(5) . . . . ?
C14 N3 C13 C10 168.8(3) . . . . ?
C14 C15 C16 C17 -0.2(5) . . . . ?
C15 C14 C18 N4 -1.6(5) . . . . ?
C15 C16 C17 N4 -0.6(6) . . . . ?
C17 N4 C18 C14 0.9(5) . . . . ?
C18 N4 C17 C16 0.3(5) . . . . ?
C18 C14 C15 C16 1.2(5) . . . . ?
C20 N5 C19 O3 1.9(6) . . . . ?
C21 N5 C19 O3 -172.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.128
_oxdiff_exptl_absorpt_empirical_full_min 0.830
