# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1884012'
loop_
_audit_author_name
_audit_author_address
'Lifei Zou'
;jilin university
China
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C72 H32 N20 O32 Zn8)'
_chemical_formula_sum            'C29 H37 N9 O11 Zn2'
_chemical_formula_weight         818.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   20.076(5)
_cell_length_b                   19.744(4)
_cell_length_c                   14.250(3)
_cell_angle_alpha                90
_cell_angle_beta                 133.285(6)
_cell_angle_gamma                90
_cell_volume                     4112.0(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5221
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.159
_cell_measurement_theta_min      2.788
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17414
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         2.848
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2825
_reflns_number_total             3727
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    ?
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3727
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.041
_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)+(0.0493P)²+2.0065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.59563(2) 0.5000 0.02116(13) Uani 1 2 d S T P B .
Zn2 Zn 0.47790(3) 0.5000 0.08010(4) 0.01936(13) Uani 1 2 d S T P . .
O1 O 0.61161(15) 0.64860(11) 0.6097(2) 0.0517(6) Uani 1 1 d . . . . .
O2 O 0.5630(2) 0.69457(14) 0.4316(3) 0.0881(10) Uani 1 1 d . . . . .
O3 O 0.88549(16) 0.92827(11) 0.9534(2) 0.0519(6) Uani 1 1 d . . . A 1
O4 O 0.92328(16) 0.92734(11) 0.8382(2) 0.0487(6) Uani 1 1 d . . . A 1
N1 N 0.7399(2) 0.73283(13) 0.5248(3) 0.0508(8) Uani 1 1 d . . . A 1
N2 N 0.48892(15) 0.53446(9) 0.3773(2) 0.0230(5) Uani 1 1 d . . . B 1
N3 N 0.4754(2) 0.5000 0.2181(3) 0.0242(7) Uani 1 2 d S T P B 1
C1 C 0.7426(2) 0.76909(15) 0.6140(3) 0.0460(9) Uani 1 1 d . . . A 1
C2 C 0.6856(3) 0.74670(16) 0.6307(3) 0.0537(10) Uani 1 1 d . . . A 1
C3 C 0.6935(3) 0.7775(2) 0.7251(4) 0.0802(15) Uani 1 1 d . . . A 1
H3 H 0.6566 0.7627 0.7385 0.096 Uiso 1 1 calc R . . A 1
C4 C 0.7539(3) 0.82905(19) 0.7991(4) 0.0736(13) Uani 1 1 d . . . A 1
H4 H 0.7569 0.8494 0.8608 0.088 Uiso 1 1 calc R . . A 1
C5 C 0.8112(2) 0.85131(16) 0.7822(3) 0.0472(9) Uani 1 1 d . . . A 1
C6 C 0.8049(2) 0.82100(15) 0.6892(3) 0.0455(9) Uani 1 1 d . . . A 1
H6 H 0.8425 0.8354 0.6768 0.055 Uiso 1 1 calc R . . A 1
C7 C 0.6149(3) 0.69295(17) 0.5480(4) 0.0512(9) Uani 1 1 d . . . A 1
C8 C 0.8787(2) 0.90710(14) 0.8649(3) 0.0402(8) Uani 1 1 d . . . A 1
C9 C 0.48118(19) 0.55242(12) 0.2818(3) 0.0283(6) Uani 1 1 d . . . B 1
H9 H 0.4798 0.5973 0.2607 0.034 Uiso 1 1 calc R . . B 1


_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 1.938(2) 2_656 ?
Zn1 O1 1.938(2) . ?
Zn1 N2 2.008(2) 2_656 ?
Zn1 N2 2.008(2) . ?
Zn2 Zn2 2.9626(9) 5_665 ?
Zn2 O3 2.0285(19) 3_444 ?
Zn2 O3 2.0285(19) 8_464 ?
Zn2 O4 2.0451(19) 4_646 ?
Zn2 O4 2.0451(19) 7_666 ?
Zn2 N3 2.000(3) . ?
O1 C7 1.274(4) . ?
O2 C7 1.212(4) . ?
O3 Zn2 2.0285(19) 3_556 ?
O3 C8 1.245(4) . ?
O4 Zn2 2.0451(19) 7_666 ?
O4 C8 1.253(4) . ?
N1 N1 1.229(5) 7_666 ?
N1 C1 1.428(4) . ?
N2 N2 1.361(4) 6_565 ?
N2 C9 1.308(3) . ?
N3 C9 1.329(3) 6_565 ?
N3 C9 1.329(3) . ?
C1 C2 1.390(4) . ?
C1 C6 1.388(4) . ?
C2 C3 1.383(4) . ?
C2 C7 1.496(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.399(5) . ?
C5 C6 1.378(4) . ?
C5 C8 1.500(4) . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 114.67(15) 2_656 . ?
O1 Zn1 N2 113.80(9) . . ?
O1 Zn1 N2 104.21(9) 2_656 . ?
O1 Zn1 N2 113.80(9) 2_656 2_656 ?
O1 Zn1 N2 104.21(9) . 2_656 ?
N2 Zn1 N2 106.07(11) 2_656 . ?
O3 Zn2 Zn2 83.59(7) 8_464 5_665 ?
O3 Zn2 Zn2 83.59(7) 3_444 5_665 ?
O3 Zn2 O3 88.57(14) 3_444 8_464 ?
O3 Zn2 O4 87.43(10) 3_444 4_646 ?
O3 Zn2 O4 159.19(9) 3_444 7_666 ?
O3 Zn2 O4 87.43(10) 8_464 7_666 ?
O3 Zn2 O4 159.19(9) 8_464 4_646 ?
O4 Zn2 Zn2 75.67(6) 4_646 5_665 ?
O4 Zn2 Zn2 75.67(6) 7_666 5_665 ?
O4 Zn2 O4 89.10(14) 7_666 4_646 ?
N3 Zn2 Zn2 168.44(9) . 5_665 ?
N3 Zn2 O3 104.54(9) . 3_444 ?
N3 Zn2 O3 104.54(9) . 8_464 ?
N3 Zn2 O4 96.24(9) . 7_666 ?
N3 Zn2 O4 96.24(9) . 4_646 ?
C7 O1 Zn1 113.1(2) . . ?
C8 O3 Zn2 122.3(2) . 3_556 ?
C8 O4 Zn2 131.81(19) . 7_666 ?
N1 N1 C1 114.1(3) 7_666 . ?
N2 N2 Zn1 126.97(6) 6_565 . ?
C9 N2 Zn1 127.30(16) . . ?
C9 N2 N2 105.73(13) . 6_565 ?
C9 N3 Zn2 128.52(15) . . ?
C9 N3 Zn2 128.52(15) 6_565 . ?
C9 N3 C9 102.3(3) . 6_565 ?
C2 C1 N1 117.4(3) . . ?
C6 C1 N1 121.4(3) . . ?
C6 C1 C2 121.0(3) . . ?
C1 C2 C7 122.6(3) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C7 119.5(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C8 120.2(3) . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 C8 120.8(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
O1 C7 C2 114.5(3) . . ?
O2 C7 O1 124.1(3) . . ?
O2 C7 C2 121.3(3) . . ?
O3 C8 O4 126.6(3) . . ?
O3 C8 C5 117.0(3) . . ?
O4 C8 C5 116.4(3) . . ?
N2 C9 N3 113.1(2) . . ?
N2 C9 H9 123.4 . . ?
N3 C9 H9 123.4 . . ?


_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.273 -0.010 0.024 2541 469 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
