# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_221
_database_code_depnum_ccdc_archive 'CCDC 2035417'
loop_
_audit_author_name
_audit_author_address
'talha khalid'
;beijing university of technology, beijing China
Pakistan
;
_audit_update_record             
;
2021-06-03 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2019-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.04(C132 H108 N120 O72 Zn24), 0.13(O H2)'
_chemical_formula_sum            'C44 H38 N40 O25 Zn8'
_chemical_formula_weight         256.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'

_cell_length_a                   27.5455(2)
_cell_length_b                   27.5455(2)
_cell_length_c                   27.5455(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20900.3(5)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    7730
_cell_measurement_temperature    243.01(10)
_cell_measurement_theta_max      67.6460
_cell_measurement_theta_min      3.8940
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark colourless'
_exptl_crystal_density_diffrn    0.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            92085
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.869
_diffrn_reflns_theta_min         3.588
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      243.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  36.00   0.50    5.00    --  -41.94  19.00 -90.00  236
  2  ω    -59.00  27.00   0.50    5.00    --  -41.94  57.00 120.00  172
  3  ω     44.00  91.00   0.50    5.00    --   41.94-130.00 -65.00   94
  4  ω    107.00 162.00   0.50   20.00    --  103.05 125.00 -30.00  110
  5  ω    126.00 152.00   0.50   20.00    --  103.05 125.00   0.00   52
  6  ω    134.00 175.00   0.50   20.00    --  103.05 125.00  90.00   82
  7  ω     33.00 118.00   0.50   20.00    --  103.05-125.00 120.00  170
  8  ω     80.00 110.00   0.50   20.00    --  103.05 -94.00-180.00   60
  9  ω    145.00 174.00   0.50   20.00    --  103.05  30.00  30.00   58
 10  ω     77.00 175.00   0.50   20.00    --  103.05  45.00-180.00  196
 11  ω     96.00 138.00   0.50   20.00    --  103.05 125.00 -90.00   84
 12  ω    118.00 164.00   0.50   20.00    --  103.05 125.00-120.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0213114000
_diffrn_orient_matrix_UB_12      -0.0485118000
_diffrn_orient_matrix_UB_13      -0.0179206000
_diffrn_orient_matrix_UB_21      0.0338309000
_diffrn_orient_matrix_UB_22      0.0277696000
_diffrn_orient_matrix_UB_23      -0.0348538000
_diffrn_orient_matrix_UB_31      0.0391381000
_diffrn_orient_matrix_UB_32      0.0023779000
_diffrn_orient_matrix_UB_33      0.0398387000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2586
_reflns_number_total             4028
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         4028
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0976
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3030
_refine_ls_wR_factor_ref         0.3537
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.01
4. Others
 Fixed Sof: H3A(0.5) H3B(0.5)
5.a Rotating group:
 N3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.18518(3) 0.34281(3) 0.500000 0.0648(4) Uani 1 2 d S TU P . .
O2 O 0.08778(19) 0.36648(19) 0.500000 0.0788(13) Uani 1 2 d S TU P . .
O1 O 0.12947(19) 0.2988(2) 0.500000 0.0931(16) Uani 1 2 d S TU P . .
N1 N 0.19295(14) 0.38555(15) 0.55874(15) 0.0707(10) Uani 1 1 d . U . . .
O3 O 0.2385(2) 0.2948(2) 0.500000 0.115(2) Uani 1 2 d S TU P . .
C7 C 0.1682(3) 0.41999(19) 0.58001(19) 0.0709(17) Uani 1 2 d S TU P . .
C1 C 0.0902(3) 0.3213(3) 0.500000 0.0834(19) Uani 1 2 d S TU P . .
C3 C 0.000000 0.3163(4) 0.500000 0.077(2) Uani 1 4 d S TU P . .
H3 H 0.000001 0.350015 0.500000 0.092 Uiso 1 4 calc RS T P . .
N2 N 0.23649(19) 0.3860(3) 0.5809(3) 0.130(2) Uani 1 1 d . U . . .
C2 C 0.0429(3) 0.2930(3) 0.500000 0.098(3) Uani 1 2 d S TU P . .
N3 N 0.1198(4) 0.4266(4) 0.5734(4) 0.148(4) Uani 1 2 d S TU P . .
H3A H 0.111935 0.444669 0.544316 0.178 Uiso 0.5 1 d GR . . . .
H3B H 0.100557 0.399661 0.567960 0.178 Uiso 0.5 1 d GR . . . .
C4 C 0.0443(4) 0.2432(4) 0.500000 0.131(3) Uani 1 2 d S TU P . .
H4 H 0.073434 0.226092 0.500000 0.158 Uiso 1 2 calc RS T P . .
C6 C 0.2746(4) 0.2746(4) 0.500000 0.111(4) Uani 1 4 d S TU P . .
H6 H 0.298479 0.298480 0.500000 0.134 Uiso 1 4 calc RS T P . .
C5 C 0.000000 0.2201(7) 0.500000 0.143(5) Uani 1 4 d S TU P . .
H5 H 0.000000 0.186356 0.500000 0.172 Uiso 1 4 calc RS T P . .
O0AA O 0.000000 0.500000 0.500000 0.166(10) Uani 1 16 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.956(6) . ?
Zn1 N1 2.012(4) . ?
Zn1 N1 2.012(4) 26_556 ?
Zn1 O3 1.977(5) . ?
O2 C1 1.245(9) . ?
O1 C1 1.248(9) . ?
N1 C7 1.306(5) . ?
N1 N2 1.345(6) . ?
O3 C6 1.138(7) . ?
C7 N3 1.358(11) . ?
C1 C2 1.518(12) . ?
C3 C2 1.344(10) . ?
C3 C2 1.344(10) 3_556 ?
N2 N2 1.289(11) 42_566 ?
C2 C4 1.372(13) . ?
C4 C5 1.376(14) . ?

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 Zn1 N1 116.50(14) . 26_556 ?
O1 Zn1 N1 116.50(14) . . ?
O1 Zn1 O3 99.7(3) . . ?
N1 Zn1 N1 107.0(2) 26_556 . ?
O3 Zn1 N1 108.20(16) . 26_556 ?
O3 Zn1 N1 108.20(16) . . ?
C1 O1 Zn1 111.8(6) . . ?
C7 N1 Zn1 136.9(4) . . ?
C7 N1 N2 104.7(4) . . ?
N2 N1 Zn1 117.7(3) . . ?
C6 O3 Zn1 167.2(9) . . ?
N1 C7 N1 112.3(6) . 42_566 ?
N1 C7 N3 123.3(3) . . ?
N1 C7 N3 123.3(3) 42_566 . ?
O2 C1 O1 122.9(8) . . ?
O2 C1 C2 117.9(7) . . ?
O1 C1 C2 119.2(8) . . ?
C2 C3 C2 123.0(11) . 3_556 ?
N2 N2 N1 109.1(3) 42_566 . ?
C3 C2 C1 120.6(8) . . ?
C3 C2 C4 120.1(9) . . ?
C4 C2 C1 119.3(8) . . ?
C2 C4 C5 115.8(12) . . ?
O3 C6 O3 148.4(16) . 13_556 ?
C4 C5 C4 125.0(17) 3_556 . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.960 -0.225 -0.543 16558.2 2689.4 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.589
_oxdiff_exptl_absorpt_empirical_full_min 0.789
