# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_xixi-1
_database_code_depnum_ccdc_archive 'CCDC 2092473'
loop_
_audit_author_name
_audit_author_address
'Yuetao Zhang'
'State Key Laboratory of Supramolecular Structure and Materials, College of Chemistry, Jilin Universi'
_audit_update_record             
;
2021-06-26 deposited with the CCDC.	2022-05-11 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         'C38 H40 N4 Zn2'
_chemical_formula_sum            'C38 H40 N4 Zn2'
_chemical_formula_weight         683.48

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'
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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.9337(4)
_cell_length_b                   16.6716(7)
_cell_length_c                   9.6093(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.9760(10)
_cell_angle_gamma                90
_cell_volume                     1730.15(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9163
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.417
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24441
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.087
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4301
_reflns_number_gt                3869
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+4.6868P] 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         4301
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_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 0.71347(3) 0.99870(2) 0.55381(3) 0.02071(10) Uani 1 1 d . . . . .
N2 N 0.66861(19) 0.88774(12) 0.6032(2) 0.0170(4) Uani 1 1 d . . . . .
N1 N 0.62819(19) 0.99345(13) 0.3590(2) 0.0173(4) Uani 1 1 d . . . . .
C3 C 0.5151(2) 0.87250(15) 0.3956(3) 0.0182(5) Uani 1 1 d . . . . .
H3A H 0.4406 0.8445 0.3622 0.022 Uiso 1 1 calc R U . . .
C4 C 0.5849(2) 0.84376(15) 0.5221(3) 0.0172(5) Uani 1 1 d . . . . .
C2 C 0.5435(2) 0.93803(15) 0.3134(3) 0.0172(5) Uani 1 1 d . . . . .
C5 C 0.4735(2) 0.94307(16) 0.1652(3) 0.0214(5) Uani 1 1 d . . . . .
H5A H 0.4152 0.8982 0.1484 0.032 Uiso 1 1 calc R U . . .
H5B H 0.4279 0.9938 0.1531 0.032 Uiso 1 1 calc R U . . .
H5C H 0.5321 0.9405 0.0979 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5594(2) 0.75776(16) 0.5613(3) 0.0221(5) Uani 1 1 d . . . . .
H6A H 0.4953 0.7348 0.4897 0.033 Uiso 1 1 calc R U . . .
H6B H 0.6355 0.7261 0.5663 0.033 Uiso 1 1 calc R U . . .
H6C H 0.5310 0.7569 0.6531 0.033 Uiso 1 1 calc R U . . .
C10 C 0.8069(2) 1.14603(15) 0.1002(2) 0.0164(4) Uani 1 1 d . . . . .
C16 C 0.9777(2) 0.81094(14) 0.8914(3) 0.0164(4) Uani 1 1 d . . . . .
C19 C 0.8923(2) 1.19781(15) 0.0276(3) 0.0180(5) Uani 1 1 d . . . . .
H19A H 0.8900 1.1801 -0.0711 0.022 Uiso 1 1 calc R U . . .
H19B H 0.8657 1.2546 0.0271 0.022 Uiso 1 1 calc R U . . .
C14 C 0.7877(2) 0.88800(15) 0.8397(3) 0.0185(5) Uani 1 1 d . . . . .
H14A H 0.7324 0.9263 0.8687 0.022 Uiso 1 1 calc R U . . .
C11 C 0.8065(2) 1.06290(15) 0.0821(3) 0.0195(5) Uani 1 1 d . . . . .
H11A H 0.8507 1.0402 0.0141 0.023 Uiso 1 1 calc R U . . .
C8 C 0.6742(2) 1.12782(16) 0.2782(3) 0.0222(5) Uani 1 1 d . . . . .
H8A H 0.6281 1.1506 0.3444 0.027 Uiso 1 1 calc R U . . .
C9 C 0.7380(2) 1.17751(15) 0.1975(3) 0.0216(5) Uani 1 1 d . . . . .
H9A H 0.7344 1.2340 0.2091 0.026 Uiso 1 1 calc R U . . .
C13 C 0.7606(2) 0.85273(15) 0.7066(3) 0.0169(5) Uani 1 1 d . . . . .
C15 C 0.8953(2) 0.86738(14) 0.9304(3) 0.0174(5) Uani 1 1 d . . . . .
H15A H 0.9128 0.8922 1.0202 0.021 Uiso 1 1 calc R U . . .
C7 C 0.6778(2) 1.04470(15) 0.2622(2) 0.0158(4) Uani 1 1 d . . . . .
C12 C 0.7431(2) 1.01283(15) 0.1613(3) 0.0194(5) Uani 1 1 d . . . . .
H12A H 0.7441 0.9565 0.1468 0.023 Uiso 1 1 calc R U . . .
C17 C 0.9443(2) 0.77108(16) 0.7634(3) 0.0221(5) Uani 1 1 d . . . . .
H17A H 0.9953 0.7289 0.7386 0.027 Uiso 1 1 calc R U . . .
C18 C 0.8383(2) 0.79179(16) 0.6719(3) 0.0222(5) Uani 1 1 d . . . . .
H18A H 0.8183 0.7643 0.5847 0.027 Uiso 1 1 calc R U . . .
C1 C 0.8357(3) 1.07151(18) 0.6569(3) 0.0294(6) Uani 1 1 d . . . . .
H1A H 0.8561 1.0537 0.7550 0.044 Uiso 1 1 calc R U . . .
H1B H 0.9108 1.0714 0.6131 0.044 Uiso 1 1 calc R U . . .
H1C H 0.8015 1.1259 0.6544 0.044 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C1 1.957(3) . ?
Zn1 N1 1.959(2) . ?
Zn1 N2 1.990(2) . ?
N2 C4 1.327(3) . ?
N2 C13 1.424(3) . ?
N1 C2 1.333(3) . ?
N1 C7 1.430(3) . ?
C3 C2 1.411(3) . ?
C3 C4 1.414(3) . ?
C4 C6 1.519(3) . ?
C2 C5 1.510(3) . ?
C10 C9 1.391(3) . ?
C10 C11 1.397(3) . ?
C10 C19 1.519(3) . ?
C16 C17 1.395(3) . ?
C16 C15 1.394(3) . ?
C16 C19 1.517(3) 3_776 ?
C19 C16 1.517(3) 3_776 ?
C14 C15 1.393(4) . ?
C14 C13 1.397(3) . ?
C11 C12 1.386(3) . ?
C8 C9 1.394(4) . ?
C8 C7 1.395(3) . ?
C13 C18 1.398(3) . ?
C7 C12 1.397(3) . ?
C17 C18 1.385(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
C1 Zn1 N1 134.22(11) . . ?
C1 Zn1 N2 129.07(11) . . ?
N1 Zn1 N2 95.05(9) . . ?
C4 N2 C13 122.1(2) . . ?
C4 N2 Zn1 123.15(17) . . ?
C13 N2 Zn1 111.94(15) . . ?
C2 N1 C7 121.0(2) . . ?
C2 N1 Zn1 123.19(17) . . ?
C7 N1 Zn1 114.99(15) . . ?
C2 C3 C4 127.4(2) . . ?
N2 C4 C3 123.2(2) . . ?
N2 C4 C6 120.8(2) . . ?
C3 C4 C6 115.9(2) . . ?
N1 C2 C3 123.7(2) . . ?
N1 C2 C5 119.6(2) . . ?
C3 C2 C5 116.6(2) . . ?
C9 C10 C11 117.8(2) . . ?
C9 C10 C19 122.0(2) . . ?
C11 C10 C19 119.8(2) . . ?
C17 C16 C15 117.8(2) . . ?
C17 C16 C19 120.1(2) . 3_776 ?
C15 C16 C19 121.3(2) . 3_776 ?
C16 C19 C10 107.66(19) 3_776 . ?
C15 C14 C13 120.4(2) . . ?
C12 C11 C10 121.4(2) . . ?
C9 C8 C7 120.2(2) . . ?
C10 C9 C8 121.3(2) . . ?
C14 C13 C18 118.3(2) . . ?
C14 C13 N2 119.5(2) . . ?
C18 C13 N2 121.4(2) . . ?
C14 C15 C16 121.1(2) . . ?
C12 C7 C8 118.7(2) . . ?
C12 C7 N1 120.7(2) . . ?
C8 C7 N1 120.1(2) . . ?
C11 C12 C7 120.4(2) . . ?
C18 C17 C16 121.3(2) . . ?
C17 C18 C13 120.6(2) . . ?

_refine_diff_density_max         0.670
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.079

