# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Hui-3-DMA
_database_code_depnum_ccdc_archive 'CCDC 2256800'
loop_
_audit_author_name
_audit_author_address
'Da-Shuai Zhang'
;College of Chemistry and Chemical Engineering, Dezhou University
China
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
_audit_creation_date             2023-05-10
_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        monoclinic
_chemical_formula_moiety         'C36 H34 N2 O6 Zn, C4 H9 N O'
_chemical_formula_sum            'C40 H43 N3 O7 Zn'
_chemical_formula_weight         743.14
_chemical_absolute_configuration ?
_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 0.0181 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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.27180(10)
_cell_length_b                   9.25150(10)
_cell_length_c                   27.9580(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.3710(10)
_cell_angle_gamma                90
_cell_volume                     3432.72(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13466
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.1480
_cell_measurement_theta_min      5.8330
_shelx_estimated_absorpt_T_max   0.779
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
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    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            15553
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.429
_diffrn_reflns_theta_min         5.830
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  31.00   0.50    1.00    --    0.00 -38.00 -60.00  104
  2  ω    -76.00 -36.00   0.50    1.00    --    0.00 -38.00 -60.00   80
  3  ω    -27.00  27.00   0.50    1.00    --    0.00  57.00 -60.00  108
  4  ω     37.00  85.00   0.50    1.00    --    0.00  57.00 -60.00   96
  5  ω    -28.00  59.00   0.50    1.00    --    0.00  57.00 150.00  174
  6  ω     60.00  88.00   0.50    5.00    --   98.20  82.00  90.00   56
  7  ω    128.00 187.00   0.50    5.00    --   98.20  45.00   0.00  118
  8  ω     35.00  70.00   0.50    5.00    --   98.20 -82.00 -60.00   70
  9  ω     35.00 137.00   0.50    5.00    --   98.20 -82.00 -90.00  204
 10  ω     11.00  83.00   0.50    5.00    --   98.20 -61.00 120.00  144
 11  ω     62.00 120.00   0.50    5.00    --   98.20 -82.00   0.00  116
 12  ω     88.00 114.00   0.50    5.00    --   98.20 -82.00 120.00   52
 13  ω     16.00 123.00   0.50    5.00    --   98.20 -77.00 120.00  214
 14  ω    101.00 157.00   0.50    5.00    --   98.20  82.00  90.00  112
 15  ω     92.00 118.00   0.50    5.00    --   98.20 -30.00 -60.00   52
 16  ω     94.00 134.00   0.50    5.00    --   98.20 -30.00 150.00   80
 17  ω     13.00  54.00   0.50    5.00    --   98.20 -30.00 150.00   82
 18  ω     48.00 135.00   0.50    5.00    --   98.20 -82.00-150.00  174
 19  ω     82.00 135.00   0.50    5.00    --   98.20  45.00  30.00  106
 20  ω    150.00 181.00   0.50    5.00    --   98.20  45.00  30.00   62
 21  ω     59.00  99.00   0.50    5.00    --   98.20 -82.00  90.00   80
 22  ω     82.00 108.00   0.50    5.00    --   98.20  45.00   0.00   52
 23  ω     11.00  63.00   0.50    5.00    --   98.20 -30.00 -60.00  104
 24  ω     86.00 126.00   0.50    5.00    --   98.20 -82.00 -60.00   80
 25  ω    116.00 185.00   0.50    5.00    --   98.20   0.00 -90.00  138
 26  ω     27.00  69.00   0.50    5.00    --   98.20   0.00 -90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0446858000
_diffrn_orient_matrix_UB_12      -0.0422643000
_diffrn_orient_matrix_UB_13      -0.0490278000
_diffrn_orient_matrix_UB_21      -0.1070293000
_diffrn_orient_matrix_UB_22      0.0247143000
_diffrn_orient_matrix_UB_23      0.0193731000
_diffrn_orient_matrix_UB_31      0.0047192000
_diffrn_orient_matrix_UB_32      0.1591625000
_diffrn_orient_matrix_UB_33      -0.0160426000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                6227
_reflns_number_total             6263
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6263
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.062
_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)+(0.0415P)²+4.4486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(3)
 0.49(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C00F(H00F), C00G(H00G), C00K(H00K), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00T(H00T), C00Y(H00Y), C00Z(H00Z), C013(H013),
 C014(H014), C015(H015), C01A(H01G), C01C(H01K)
3.b Idealised Me refined as rotating group:
 C008(H00A,H00B,H00C), C00V(H00D,H00E,H00H), C00X(H00I,H00J,H00L), C011(H01A,
 H01B,H01C), C012(H01O,H01P,H01Q), C016(H01R,H01S,H01T), C018(H01D,H01E,H01F),
 C01B(H01H,H01I,H01J), C01F(H01L,H01M,H01N)
;
_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
Zn01 Zn 0.31673(4) 0.10581(3) 0.31383(2) 0.01712(10) Uani 1 1 d . . . . .
O002 O 0.7381(2) 1.2937(3) 0.76551(10) 0.0247(6) Uani 1 1 d . . . . .
O003 O 0.2097(2) -0.0451(3) 0.32695(11) 0.0266(7) Uani 1 1 d . . . . .
C004 C 0.3812(3) 0.3854(4) 0.42445(14) 0.0169(8) Uani 1 1 d . . . . .
O005 O 0.8911(2) 1.2343(4) 0.74192(11) 0.0327(7) Uani 1 1 d . . . . .
C006 C 0.8111(3) 1.0480(4) 0.67000(14) 0.0197(8) Uani 1 1 d . . . . .
H006 H 0.8807 1.0599 0.6707 0.024 Uiso 1 1 calc R . . . .
C007 C 0.2172(3) -0.1655(4) 0.34664(14) 0.0198(8) Uani 1 1 d . . . . .
C008 C 0.1082(4) -0.2678(5) 0.28591(17) 0.0308(10) Uani 1 1 d . . . . .
H00A H 0.0384 -0.2729 0.2946 0.046 Uiso 1 1 calc GR . . . .
H00B H 0.1238 -0.3453 0.2644 0.046 Uiso 1 1 calc GR . . . .
H00C H 0.1213 -0.1770 0.2706 0.046 Uiso 1 1 calc GR . . . .
N009 N 0.1710(3) -0.2803(4) 0.32899(12) 0.0215(7) Uani 1 1 d . . . . .
C00A C 0.5980(3) 0.6997(4) 0.60638(12) 0.0139(7) Uani 1 1 d . . . . .
N00B N 0.4696(3) -0.2715(4) 0.29425(12) 0.0209(7) Uani 1 1 d . . . . .
O00C O 0.3925(2) 0.2159(3) 0.36114(10) 0.0281(7) Uani 1 1 d . . . . .
O00D O 0.4234(2) -0.0423(3) 0.30194(10) 0.0247(6) Uani 1 1 d . . . . .
N00E N 0.3116(3) 0.0261(4) 0.55326(11) 0.0296(7) Uani 1 1 d . . . . .
C00F C 0.5720(3) 1.1128(4) 0.49875(14) 0.0184(8) Uani 1 1 d . . . . .
H00F H 0.5815 1.2107 0.4927 0.022 Uiso 1 1 calc R . . . .
C00G C 0.5269(3) 0.5205(4) 0.45121(12) 0.0185(7) Uani 1 1 d . . . . .
H00G H 0.5937 0.5479 0.4471 0.022 Uiso 1 1 calc R . . . .
C00H C 0.5491(3) 0.6105(4) 0.57087(15) 0.0162(8) Uani 1 1 d . . . . .
C00I C 0.6154(3) 0.8470(4) 0.59679(13) 0.0148(7) Uani 1 1 d . . . . .
O00J O 0.2417(3) 0.2527(4) 0.39325(13) 0.0399(8) Uani 1 1 d . . . . .
C00K C 0.6100(3) 0.4928(4) 0.65990(13) 0.0190(7) Uani 1 1 d . . . . .
H00K H 0.6316 0.4524 0.6886 0.023 Uiso 1 1 calc R . . . .
C00L C 0.3328(3) 0.2777(4) 0.39046(14) 0.0208(8) Uani 1 1 d . . . . .
C00M C 0.5302(3) 0.4622(4) 0.58280(14) 0.0173(7) Uani 1 1 d . . . . .
H00M H 0.4977 0.4035 0.5606 0.021 Uiso 1 1 calc R . . . .
C00N C 0.4820(3) 0.4245(4) 0.41915(13) 0.0191(7) Uani 1 1 d . . . . .
H00N H 0.5194 0.3864 0.3941 0.023 Uiso 1 1 calc R . . . .
C00O C 0.6274(3) 0.6342(4) 0.65059(14) 0.0175(7) Uani 1 1 d . . . . .
H00O H 0.6594 0.6904 0.6737 0.021 Uiso 1 1 calc R . . . .
C00P C 0.3705(3) 0.5378(4) 0.49382(13) 0.0185(7) Uani 1 1 d . . . . .
H00P H 0.3330 0.5749 0.5190 0.022 Uiso 1 1 calc R . . . .
C00Q C 0.6639(3) 0.9401(4) 0.63390(13) 0.0147(7) Uani 1 1 d . . . . .
C00R C 0.4721(3) 0.5757(4) 0.48948(13) 0.0161(7) Uani 1 1 d . . . . .
C00S C 0.5873(3) 0.9061(4) 0.55256(13) 0.0133(7) Uani 1 1 d . . . . .
C00T C 0.6480(3) 1.1033(4) 0.70097(14) 0.0205(8) Uani 1 1 d . . . . .
H00T H 0.6070 1.1508 0.7228 0.025 Uiso 1 1 calc R . . . .
C00U C 0.5208(3) 0.6700(4) 0.52641(13) 0.0145(7) Uani 1 1 d . . . . .
C00V C 0.2790(4) -0.1819(6) 0.39176(16) 0.0335(10) Uani 1 1 d . . . . .
H00D H 0.3328 -0.2490 0.3863 0.050 Uiso 1 1 calc GR . . . .
H00E H 0.2369 -0.2174 0.4170 0.050 Uiso 1 1 calc GR . . . .
H00H H 0.3065 -0.0898 0.4007 0.050 Uiso 1 1 calc GR . . . .
C00W C 0.7987(3) 1.2225(4) 0.73849(14) 0.0197(8) Uani 1 1 d . . . . .
C00X C 0.2655(3) -0.1000(4) 0.52836(17) 0.0301(9) Uani 1 1 d . . . . .
H00I H 0.1996 -0.0742 0.5168 0.045 Uiso 1 1 calc GR . . . .
H00J H 0.2602 -0.1794 0.5503 0.045 Uiso 1 1 calc GR . . . .
H00L H 0.3070 -0.1276 0.5019 0.045 Uiso 1 1 calc GR . . . .
C00Y C 0.5125(3) 0.8812(4) 0.47201(13) 0.0179(8) Uani 1 1 d . . . . .
H00Y H 0.4833 0.8243 0.4483 0.021 Uiso 1 1 calc R . . . .
C00Z C 0.5277(3) 1.0245(4) 0.46347(13) 0.0201(7) Uani 1 1 d . . . . .
H00Z H 0.5086 1.0642 0.4342 0.024 Uiso 1 1 calc R . . . .
O010 O 0.3856(2) 0.1298(3) 0.61565(10) 0.0290(6) Uani 1 1 d . . . . .
C011 C 0.4724(5) -0.4123(5) 0.2706(2) 0.0418(13) Uani 1 1 d . . . . .
H01A H 0.4358 -0.4814 0.2894 0.063 Uiso 1 1 calc GR . . . .
H01B H 0.5411 -0.4432 0.2676 0.063 Uiso 1 1 calc GR . . . .
H01C H 0.4421 -0.4047 0.2395 0.063 Uiso 1 1 calc GR . . . .
C012 C 0.3116(3) 0.1618(4) 0.52678(15) 0.0321(8) Uani 1 1 d . . . . .
H01O H 0.3389 0.1460 0.4955 0.048 Uiso 1 1 calc GR . . . .
H01P H 0.3520 0.2316 0.5435 0.048 Uiso 1 1 calc GR . . . .
H01Q H 0.2438 0.1970 0.5238 0.048 Uiso 1 1 calc GR . . . .
C013 C 0.6015(3) 1.0563(4) 0.54177(13) 0.0166(7) Uani 1 1 d . . . . .
H013 H 0.6313 1.1164 0.5645 0.020 Uiso 1 1 calc R . . . .
C014 C 0.7684(3) 0.9574(4) 0.63633(14) 0.0198(8) Uani 1 1 d . . . . .
H014 H 0.8095 0.9075 0.6151 0.024 Uiso 1 1 calc R . . . .
C015 C 0.5580(3) 0.4056(4) 0.62505(15) 0.0208(8) Uani 1 1 d . . . . .
H015 H 0.5436 0.3094 0.6318 0.025 Uiso 1 1 calc R . . . .
C016 C 0.3464(3) -0.1256(5) 0.62203(17) 0.0368(9) Uani 1 1 d . . . . .
H01R H 0.2781 -0.1595 0.6232 0.055 Uiso 1 1 calc GR . . . .
H01S H 0.3725 -0.1162 0.6540 0.055 Uiso 1 1 calc GR . . . .
H01T H 0.3868 -0.1933 0.6046 0.055 Uiso 1 1 calc GR . . . .
C017 C 0.5404(3) 0.8163(4) 0.51653(13) 0.0152(7) Uani 1 1 d . . . . .
C018 C 0.3530(4) -0.1707(5) 0.23453(16) 0.0324(10) Uani 1 1 d . . . . .
H01D H 0.3953 -0.1692 0.2068 0.049 Uiso 1 1 calc GR . . . .
H01E H 0.3071 -0.0906 0.2333 0.049 Uiso 1 1 calc GR . . . .
H01F H 0.3157 -0.2595 0.2352 0.049 Uiso 1 1 calc GR . . . .
C019 C 0.4175(3) -0.1594(4) 0.27893(14) 0.0191(7) Uani 1 1 d . . . . .
C01A C 0.6049(3) 1.0141(4) 0.66676(13) 0.0221(8) Uani 1 1 d . . . . .
H01G H 0.5353 1.0035 0.6657 0.027 Uiso 1 1 calc R . . . .
C01B C 0.1725(4) -0.4235(5) 0.3507(2) 0.0365(11) Uani 1 1 d . . . . .
H01H H 0.2039 -0.4181 0.3817 0.055 Uiso 1 1 calc GR . . . .
H01I H 0.2099 -0.4885 0.3308 0.055 Uiso 1 1 calc GR . . . .
H01J H 0.1048 -0.4582 0.3539 0.055 Uiso 1 1 calc GR . . . .
C01C C 0.3248(3) 0.4448(4) 0.46073(14) 0.0197(8) Uani 1 1 d . . . . .
H01K H 0.2566 0.4232 0.4632 0.024 Uiso 1 1 calc R . . . .
C01D C 0.7517(3) 1.1227(4) 0.70313(14) 0.0164(8) Uani 1 1 d . . . . .
C01E C 0.3494(3) 0.0215(5) 0.59713(14) 0.0311(8) Uani 1 1 d . . . . .
C01F C 0.5332(3) -0.2619(5) 0.33694(16) 0.0259(8) Uani 1 1 d . . . . .
H01L H 0.5307 -0.3518 0.3541 0.039 Uiso 1 1 calc GR . . . .
H01M H 0.5094 -0.1854 0.3571 0.039 Uiso 1 1 calc GR . . . .
H01N H 0.6014 -0.2423 0.3277 0.039 Uiso 1 1 calc GR . . . .


_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
Zn01 O002 1.939(3) 4_464 ?
Zn01 O003 2.026(3) . ?
Zn01 O00C 1.944(3) . ?
Zn01 O00D 2.000(3) . ?
O002 Zn01 1.939(3) 4_565 ?
O002 C00W 1.288(5) . ?
O003 C007 1.246(5) . ?
C004 C00L 1.516(5) . ?
C004 C00N 1.395(6) . ?
C004 C01C 1.379(6) . ?
O005 C00W 1.234(5) . ?
C006 C014 1.379(5) . ?
C006 C01D 1.403(5) . ?
C007 N009 1.320(5) . ?
C007 C00V 1.508(6) . ?
C008 N009 1.465(5) . ?
N009 C01B 1.457(5) . ?
C00A C00H 1.442(5) . ?
C00A C00I 1.408(5) . ?
C00A C00O 1.429(5) . ?
N00B C011 1.461(6) . ?
N00B C019 1.316(5) . ?
N00B C01F 1.460(5) . ?
O00C C00L 1.279(5) . ?
O00D C019 1.262(5) . ?
N00E C00X 1.488(5) . ?
N00E C012 1.457(5) . ?
N00E C01E 1.322(5) . ?
C00F C00Z 1.407(6) . ?
C00F C013 1.366(5) . ?
C00G C00N 1.393(5) . ?
C00G C00R 1.394(5) . ?
C00H C00M 1.435(5) . ?
C00H C00U 1.408(6) . ?
C00I C00Q 1.492(5) . ?
C00I C00S 1.400(5) . ?
O00J C00L 1.235(6) . ?
C00K C00O 1.353(6) . ?
C00K C015 1.438(6) . ?
C00M C015 1.342(6) . ?
C00P C00R 1.399(5) . ?
C00P C01C 1.399(5) . ?
C00Q C014 1.398(5) . ?
C00Q C01A 1.391(5) . ?
C00R C00U 1.496(5) . ?
C00S C013 1.434(5) . ?
C00S C017 1.444(5) . ?
C00T C01A 1.384(5) . ?
C00T C01D 1.388(5) . ?
C00U C017 1.405(5) . ?
C00W C01D 1.487(5) . ?
C00Y C00Z 1.362(6) . ?
C00Y C017 1.429(5) . ?
O010 C01E 1.225(5) . ?
C016 C01E 1.529(6) . ?
C018 C019 1.506(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
O002 Zn01 O003 94.69(12) 4_464 . ?
O002 Zn01 O00C 119.77(9) 4_464 . ?
O002 Zn01 O00D 126.25(13) 4_464 . ?
O00C Zn01 O003 126.69(13) . . ?
O00C Zn01 O00D 96.22(13) . . ?
O00D Zn01 O003 93.19(7) . . ?
C00W O002 Zn01 108.5(3) . 4_565 ?
C007 O003 Zn01 130.0(3) . . ?
C00N C004 C00L 120.4(4) . . ?
C01C C004 C00L 119.6(4) . . ?
C01C C004 C00N 120.0(4) . . ?
C014 C006 C01D 121.3(4) . . ?
O003 C007 N009 121.3(4) . . ?
O003 C007 C00V 120.0(4) . . ?
N009 C007 C00V 118.7(4) . . ?
C007 N009 C008 120.3(4) . . ?
C007 N009 C01B 124.8(4) . . ?
C01B N009 C008 114.9(4) . . ?
C00I C00A C00H 119.7(3) . . ?
C00I C00A C00O 122.1(3) . . ?
C00O C00A C00H 118.2(3) . . ?
C019 N00B C011 124.8(4) . . ?
C019 N00B C01F 121.2(3) . . ?
C01F N00B C011 114.0(4) . . ?
C00L O00C Zn01 110.5(3) . . ?
C019 O00D Zn01 129.1(3) . . ?
C012 N00E C00X 116.0(3) . . ?
C01E N00E C00X 124.1(3) . . ?
C01E N00E C012 119.9(4) . . ?
C013 C00F C00Z 120.8(3) . . ?
C00N C00G C00R 120.3(3) . . ?
C00M C00H C00A 117.8(4) . . ?
C00U C00H C00A 120.0(3) . . ?
C00U C00H C00M 122.2(4) . . ?
C00A C00I C00Q 119.8(3) . . ?
C00S C00I C00A 120.2(3) . . ?
C00S C00I C00Q 120.0(3) . . ?
C00O C00K C015 119.6(4) . . ?
O00C C00L C004 115.8(4) . . ?
O00J C00L C004 119.6(4) . . ?
O00J C00L O00C 124.6(4) . . ?
C015 C00M C00H 122.0(4) . . ?
C00G C00N C004 120.2(3) . . ?
C00K C00O C00A 122.0(4) . . ?
C01C C00P C00R 120.7(3) . . ?
C014 C00Q C00I 121.6(3) . . ?
C01A C00Q C00I 120.1(3) . . ?
C01A C00Q C014 118.3(3) . . ?
C00G C00R C00P 118.9(3) . . ?
C00G C00R C00U 121.2(3) . . ?
C00P C00R C00U 119.9(3) . . ?
C00I C00S C013 122.0(3) . . ?
C00I C00S C017 120.1(3) . . ?
C013 C00S C017 117.9(3) . . ?
C01A C00T C01D 120.8(4) . . ?
C00H C00U C00R 119.5(3) . . ?
C017 C00U C00H 120.1(3) . . ?
C017 C00U C00R 120.4(3) . . ?
O002 C00W C01D 116.5(4) . . ?
O005 C00W O002 122.2(4) . . ?
O005 C00W C01D 121.3(4) . . ?
C00Z C00Y C017 121.6(4) . . ?
C00Y C00Z C00F 120.2(4) . . ?
C00F C013 C00S 121.2(4) . . ?
C006 C014 C00Q 120.4(3) . . ?
C00M C015 C00K 120.4(3) . . ?
C00U C017 C00S 119.8(4) . . ?
C00U C017 C00Y 121.9(4) . . ?
C00Y C017 C00S 118.3(3) . . ?
N00B C019 C018 120.5(4) . . ?
O00D C019 N00B 118.6(4) . . ?
O00D C019 C018 120.9(4) . . ?
C00T C01A C00Q 121.2(4) . . ?
C004 C01C C00P 119.8(4) . . ?
C006 C01D C00W 120.6(4) . . ?
C00T C01D C006 118.0(4) . . ?
C00T C01D C00W 121.4(4) . . ?
N00E C01E C016 116.1(4) . . ?
O010 C01E N00E 120.7(4) . . ?
O010 C01E C016 123.1(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.377
_oxdiff_exptl_absorpt_empirical_full_min 0.864
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(3)
2 0.49(3)

####################################################################### 
# 
# 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_Hui-3-DMF
_database_code_depnum_ccdc_archive 'CCDC 2256801'
loop_
_audit_author_name
_audit_author_address
'Da-Shuai Zhang'
;College of Chemistry and Chemical Engineering, Dezhou University
China
;
_audit_update_record             
;
2023-04-16 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
_audit_creation_date             2021-01-11
_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        monoclinic
_chemical_formula_moiety         '0.5(C68 H60 N4 O12 Zn2)'
_chemical_formula_sum            'C34 H30 N2 O6 Zn'
_chemical_formula_weight         625.95
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.1162(10)
_cell_length_b                   6.8868(4)
_cell_length_c                   25.8217(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.038(2)
_cell_angle_gamma                90
_cell_volume                     3013.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21538
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.1230
_cell_measurement_theta_min      3.1410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            35245
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_min         3.187
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       ?
_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                3183
_reflns_number_total             3736
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.313
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.087
_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)+(0.0394P)²+2.9347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0907
_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:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_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 0.0000 -0.00567(4) 0.2500 0.03400(10) Uani 1 2 d S T P . .
O1 O 0.05171(8) 0.17079(19) 0.20792(5) 0.0456(3) Uani 1 1 d . . . . .
O2 O 0.11235(10) -0.0823(2) 0.17931(6) 0.0602(4) Uani 1 1 d . . . . .
O3 O 0.06574(11) -0.1822(3) 0.29809(6) 0.0665(5) Uani 1 1 d . . . . .
N1 N 0.13100(12) -0.4595(3) 0.31605(8) 0.0592(5) Uani 1 1 d . . . . .
C1 C 0.09695(11) 0.0907(3) 0.17884(6) 0.0349(4) Uani 1 1 d . . . . .
C2 C 0.13116(10) 0.2260(2) 0.14211(6) 0.0303(3) Uani 1 1 d . . . . .
C3 C 0.12462(11) 0.4250(3) 0.14697(7) 0.0377(4) Uani 1 1 d . . . . .
H3 H 0.0996 0.4760 0.1737 0.045 Uiso 1 1 calc R . . . .
C4 C 0.15466(12) 0.5492(3) 0.11273(7) 0.0393(4) Uani 1 1 d . . . . .
H4 H 0.1502 0.6827 0.1169 0.047 Uiso 1 1 calc R . . . .
C5 C 0.19163(10) 0.4771(2) 0.07201(6) 0.0311(3) Uani 1 1 d . . . . .
C6 C 0.19804(11) 0.2776(2) 0.06710(7) 0.0360(4) Uani 1 1 d . . . . .
H6 H 0.2225 0.2265 0.0402 0.043 Uiso 1 1 calc R . . . .
C7 C 0.16843(11) 0.1529(2) 0.10188(7) 0.0355(4) Uani 1 1 d . . . . .
H7 H 0.1736 0.0194 0.0982 0.043 Uiso 1 1 calc R . . . .
C8 C 0.22182(10) 0.6150(2) 0.03461(6) 0.0298(3) Uani 1 1 d . . . . .
C9 C 0.16826(10) 0.7249(2) 0.00047(6) 0.0303(3) Uani 1 1 d . . . . .
C10 C 0.08431(11) 0.7040(3) -0.00187(7) 0.0412(4) Uani 1 1 d . . . . .
H10 H 0.0646 0.6145 0.0199 0.049 Uiso 1 1 calc R . . . .
C11 C 0.03344(12) 0.8106(3) -0.03482(8) 0.0491(5) Uani 1 1 d . . . . .
H11 H -0.0206 0.7951 -0.0350 0.059 Uiso 1 1 calc R . . . .
C12 C 0.06119(12) 0.9461(3) -0.06927(8) 0.0477(5) Uani 1 1 d . . . . .
H12 H 0.0255 1.0194 -0.0917 0.057 Uiso 1 1 calc R . . . .
C13 C 0.13975(12) 0.9686(3) -0.06944(7) 0.0391(4) Uani 1 1 d . . . . .
H13 H 0.1572 1.0558 -0.0928 0.047 Uiso 1 1 calc R . . . .
C14 C 0.30339(10) 0.6378(2) 0.03472(6) 0.0303(3) Uani 1 1 d . . . . .
C15 C 0.11038(15) -0.3105(3) 0.28671(9) 0.0592(6) Uani 1 1 d . . . . .
H15 H 0.1305 -0.2998 0.2552 0.071 Uiso 1 1 calc R . . . .
C16 C 0.1839(2) -0.6080(5) 0.30032(15) 0.1052(13) Uani 1 1 d . . . . .
H16A H 0.1998 -0.5728 0.2674 0.158 Uiso 1 1 calc GR . . . .
H16B H 0.1570 -0.7307 0.2969 0.158 Uiso 1 1 calc GR . . . .
H16C H 0.2297 -0.6182 0.3263 0.158 Uiso 1 1 calc GR . . . .
C17 C 0.0996(2) -0.4890(5) 0.36451(14) 0.0961(11) Uani 1 1 d . . . . .
H17A H 0.0721 -0.6108 0.3632 0.144 Uiso 1 1 calc GR . . . .
H17B H 0.0637 -0.3857 0.3695 0.144 Uiso 1 1 calc GR . . . .
H17C H 0.1420 -0.4902 0.3931 0.144 Uiso 1 1 calc GR . . . .


_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 1.9261(12) . ?
Zn1 O1 1.9262(12) 2 ?
Zn1 O3 1.9735(15) 2 ?
Zn1 O3 1.9735(15) . ?
O1 C1 1.277(2) . ?
O2 C1 1.220(2) . ?
O3 C15 1.230(3) . ?
N1 C15 1.295(3) . ?
N1 C16 1.461(4) . ?
N1 C17 1.444(4) . ?
C1 C2 1.505(2) . ?
C2 C3 1.383(2) . ?
C2 C7 1.387(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(2) . ?
C5 C6 1.386(2) . ?
C5 C8 1.497(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.402(2) . ?
C8 C14 1.405(2) . ?
C9 C10 1.437(2) . ?
C9 C14 1.442(2) 7_565 ?
C10 H10 0.9300 . ?
C10 C11 1.347(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.416(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.354(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.430(2) 7_565 ?
C14 C9 1.442(2) 7_565 ?
C14 C13 1.430(2) 7_565 ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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 101.77(8) . 2 ?
O1 Zn1 O3 107.47(6) 2 . ?
O1 Zn1 O3 118.49(7) 2 2 ?
O1 Zn1 O3 118.49(7) . . ?
O1 Zn1 O3 107.47(6) . 2 ?
O3 Zn1 O3 103.97(11) 2 . ?
C1 O1 Zn1 115.07(11) . . ?
C15 O3 Zn1 127.64(15) . . ?
C15 N1 C16 121.4(3) . . ?
C15 N1 C17 121.0(2) . . ?
C17 N1 C16 117.6(3) . . ?
O1 C1 C2 115.13(15) . . ?
O2 C1 O1 124.32(15) . . ?
O2 C1 C2 120.54(15) . . ?
C3 C2 C1 120.86(14) . . ?
C3 C2 C7 118.62(15) . . ?
C7 C2 C1 120.50(15) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.95(16) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.82(16) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C8 119.71(15) . . ?
C6 C5 C4 118.20(15) . . ?
C6 C5 C8 122.08(14) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.89(15) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 120.51(16) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C5 119.59(14) . . ?
C9 C8 C14 120.23(14) . . ?
C14 C8 C5 120.16(15) . . ?
C8 C9 C10 122.32(15) . . ?
C8 C9 C14 120.16(14) . 7_565 ?
C10 C9 C14 117.52(15) . 7_565 ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.75(17) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.79(18) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.86(18) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 121.90(17) . 7_565 ?
C14 C13 H13 119.0 7_565 . ?
C8 C14 C9 119.62(15) . 7_565 ?
C8 C14 C13 122.23(15) . 7_565 ?
C13 C14 C9 118.15(15) 7_565 7_565 ?
O3 C15 N1 123.9(2) . . ?
O3 C15 H15 118.1 . . ?
N1 C15 H15 118.1 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Hui-3-DEF
_database_code_depnum_ccdc_archive 'CCDC 2256802'
loop_
_audit_author_name
_audit_author_address
'Da-Shuai Zhang'
;College of Chemistry and Chemical Engineering, Dezhou University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
_audit_creation_date             2023-04-04
_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         '0.5(C76 H72 N4 O12 Zn2)'
_chemical_formula_sum            'C38 H36 N2 O6 Zn'
_chemical_formula_weight         682.06
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.874(3)
_cell_length_b                   6.9253(11)
_cell_length_c                   28.607(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.960(10)
_cell_angle_gamma                90
_cell_volume                     3341.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21538
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.1230
_cell_measurement_theta_min      3.1410
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.18
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            48544
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.431
_diffrn_reflns_theta_min         2.846
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       ?
_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                3234
_reflns_number_total             3787
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3787
_refine_ls_number_restraints     570
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.150
_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)+(0.0971P)²+6.5727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1815
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C16
 1.49 with sigma of 0.002
3. Rigid bond restraints
 N1, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C15, N1, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C16, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O1 \\sim N1 \\sim O2 \\sim H19C \\sim O3 \\sim H19B \\sim C3 \\sim C1 \\sim Zn1
\\sim C2 \\sim C10 \\sim C13 \\sim C14 \\sim H14 \\sim H9 \\sim H17A \\sim C9
\\sim H17C \\sim C18 \\sim H18A \\sim H18B \\sim H19A \\sim C5 \\sim H6 \\sim
C7 \\sim C6 \\sim C12 \\sim C15 \\sim H16B \\sim C17 \\sim C19 \\sim H4 \\sim
C11 \\sim H13 \\sim H8 \\sim C4 \\sim C16 \\sim H3 \\sim H16A \\sim H17B \\sim
H7 \\sim C8: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C18(H18A,H18B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
;
_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 0.47837(7) 0.2500 0.0441(2) Uani 1 2 d S TU P . .
C1 C 0.41826(19) 0.5828(5) 0.17037(10) 0.0431(7) Uani 1 1 d . U . . .
C2 C 0.38422(16) 0.7213(4) 0.13438(9) 0.0351(6) Uani 1 1 d . U . . .
C3 C 0.35143(19) 0.6534(4) 0.09270(10) 0.0421(6) Uani 1 1 d . U . . .
H3 H 0.3509 0.5214 0.0867 0.051 Uiso 1 1 calc R U . . .
C4 C 0.31922(19) 0.7808(4) 0.05964(10) 0.0437(7) Uani 1 1 d . U . . .
H4 H 0.2982 0.7332 0.0315 0.052 Uiso 1 1 calc R U . . .
C5 C 0.31804(18) 0.9774(4) 0.06812(10) 0.0386(6) Uani 1 1 d . U . . .
C6 C 0.3515(2) 1.0438(5) 0.10950(12) 0.0542(8) Uani 1 1 d . U . . .
H6 H 0.3522 1.1758 0.1155 0.065 Uiso 1 1 calc R U . . .
C7 C 0.3843(2) 0.9178(5) 0.14235(11) 0.0517(8) Uani 1 1 d . U . . .
H7 H 0.4066 0.9661 0.1701 0.062 Uiso 1 1 calc R U . . .
C8 C 0.0696(2) 1.0848(6) 0.05842(15) 0.0628(9) Uani 1 1 d . U . . .
H8 H 0.0370 1.0215 0.0790 0.075 Uiso 1 1 calc R U . . .
C9 C 0.1478(2) 1.0546(5) 0.06102(12) 0.0517(8) Uani 1 1 d . U . . .
H9 H 0.1684 0.9694 0.0834 0.062 Uiso 1 1 calc R U . . .
C10 C 0.20099(18) 1.1493(4) 0.03037(10) 0.0405(6) Uani 1 1 d . U . . .
C11 C 0.28279(18) 1.1161(4) 0.03282(10) 0.0390(6) Uani 1 1 d . U . . .
C12 C 0.33277(18) 1.2165(4) 0.00316(10) 0.0407(6) Uani 1 1 d . U . . .
C13 C 0.4161(2) 1.1898(5) 0.00480(13) 0.0515(7) Uani 1 1 d . U . . .
H13 H 0.4386 1.1037 0.0264 0.062 Uiso 1 1 calc R U . . .
C14 C 0.4641(2) 1.2870(6) -0.02443(15) 0.0620(9) Uani 1 1 d . U . . .
H14 H 0.5187 1.2695 -0.0222 0.074 Uiso 1 1 calc R U . . .
C15 C 0.5968(4) 0.1491(9) 0.2244(2) 0.0971(15) Uani 1 1 d . U . . .
C16 C 0.6406(5) -0.1731(12) 0.1983(3) 0.137(2) Uani 1 1 d D U . . .
H16A H 0.6037 -0.2197 0.2210 0.164 Uiso 1 1 calc R U . . .
H16B H 0.6286 -0.2355 0.1686 0.164 Uiso 1 1 calc R U . . .
C17 C 0.7236(5) -0.2149(17) 0.2143(4) 0.189(4) Uani 1 1 d D U . . .
H17A H 0.7279 -0.3478 0.2236 0.284 Uiso 1 1 calc GR U . . .
H17B H 0.7379 -0.1334 0.2404 0.284 Uiso 1 1 calc GR U . . .
H17C H 0.7585 -0.1904 0.1892 0.284 Uiso 1 1 calc GR U . . .
C18 C 0.6606(4) 0.1212(10) 0.1505(2) 0.1112(18) Uani 1 1 d . U . . .
H18A H 0.7108 0.0621 0.1430 0.133 Uiso 1 1 calc R U . . .
H18B H 0.6689 0.2593 0.1534 0.133 Uiso 1 1 calc R U . . .
C19 C 0.5999(6) 0.0816(13) 0.1114(3) 0.145(3) Uani 1 1 d . U . . .
H19A H 0.5816 -0.0492 0.1137 0.217 Uiso 1 1 calc GR U . . .
H19B H 0.6237 0.1006 0.0818 0.217 Uiso 1 1 calc GR U . . .
H19C H 0.5559 0.1683 0.1141 0.217 Uiso 1 1 calc GR U . . .
N1 N 0.6342(3) 0.0457(6) 0.19336(18) 0.0959(15) Uani 1 1 d . U . . .
O1 O 0.45279(16) 0.6604(4) 0.20604(7) 0.0553(6) Uani 1 1 d . U . . .
O2 O 0.4122(3) 0.4122(4) 0.16511(12) 0.1022(14) Uani 1 1 d . U . . .
O3 O 0.5772(2) 0.3124(5) 0.21810(11) 0.0777(9) Uani 1 1 d . 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 O1 1.933(2) . ?
Zn1 O1 1.933(2) 2_655 ?
Zn1 O3 1.984(3) . ?
Zn1 O3 1.984(3) 2_655 ?
C1 C2 1.507(4) . ?
C1 O1 1.276(4) . ?
C1 O2 1.195(5) . ?
C2 C3 1.380(4) . ?
C2 C7 1.380(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(4) . ?
C5 C6 1.374(4) . ?
C5 C11 1.502(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.336(5) . ?
C8 C14 1.421(5) 7_575 ?
C9 H9 0.9300 . ?
C9 C10 1.435(5) . ?
C10 C11 1.399(4) . ?
C10 C12 1.439(4) 7_575 ?
C11 C12 1.401(4) . ?
C12 C10 1.439(4) 7_575 ?
C12 C13 1.417(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.362(5) . ?
C14 C8 1.421(5) 7_575 ?
C14 H14 0.9300 . ?
C15 N1 1.318(7) . ?
C15 O3 1.190(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.486(2) . ?
C16 N1 1.526(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.514(10) . ?
C18 N1 1.420(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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 98.59(14) . 2_655 ?
O1 Zn1 O3 114.50(13) 2_655 . ?
O1 Zn1 O3 109.96(12) . . ?
O1 Zn1 O3 114.50(13) . 2_655 ?
O1 Zn1 O3 109.96(12) 2_655 2_655 ?
O3 Zn1 O3 109.2(2) 2_655 . ?
O1 C1 C2 115.5(3) . . ?
O2 C1 C2 121.0(3) . . ?
O2 C1 O1 123.5(3) . . ?
C3 C2 C1 120.4(3) . . ?
C7 C2 C1 121.1(3) . . ?
C7 C2 C3 118.5(3) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C11 121.3(3) . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 C11 120.5(3) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 120.8(3) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C14 120.5(3) . 7_575 ?
C14 C8 H8 119.8 7_575 . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.1(3) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C12 117.5(3) . 7_575 ?
C11 C10 C9 122.1(3) . . ?
C11 C10 C12 120.5(3) . 7_575 ?
C10 C11 C5 120.4(3) . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 C5 119.5(3) . . ?
C11 C12 C10 119.4(3) . 7_575 ?
C11 C12 C13 122.2(3) . . ?
C13 C12 C10 118.4(3) . 7_575 ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 H13 119.1 . . ?
C8 C14 H14 120.1 7_575 . ?
C13 C14 C8 119.8(3) . 7_575 ?
C13 C14 H14 120.1 . . ?
O3 C15 N1 123.5(5) . . ?
H16A C16 H16B 108.6 . . ?
C17 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
C17 C16 N1 106.5(7) . . ?
N1 C16 H16A 110.4 . . ?
N1 C16 H16B 110.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
N1 C18 H18A 109.6 . . ?
N1 C18 H18B 109.6 . . ?
N1 C18 C19 110.3(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 N1 C16 120.7(5) . . ?
C15 N1 C18 123.6(5) . . ?
C18 N1 C16 115.0(5) . . ?
C1 O1 Zn1 114.3(2) . . ?
C15 O3 Zn1 131.7(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
