# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_BUT-306-273K
_database_code_depnum_ccdc_archive 'CCDC 2168051'
loop_
_audit_author_name
_audit_author_address
'Ming-Ming Xu'
;Beijing University of Technology
China
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
_audit_creation_date             2022-02-17
_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         'C12.5 H10 N4 O2 Zn'
_chemical_formula_sum            'C12.50 H10 N4 O2 Zn'
_chemical_formula_weight         313.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C 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 0.0181 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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   12.3290(2)
_cell_length_b                   12.3290(2)
_cell_length_c                   40.6790(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6183.4(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    4713
_cell_measurement_temperature    273.01(10)
_cell_measurement_theta_max      73.2690
_cell_measurement_theta_min      3.7180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Colorless
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            11595
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.190
_diffrn_reflns_theta_min         3.746
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      273.01(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 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -126.00  -3.00   1.00    5.00    --  -42.06   0.00 120.00  123
  2  ω     37.00  98.00   1.00    5.00    --   42.06-125.00  60.00   61
  3  ω     33.00 133.00   1.00   10.00    --  105.25 -30.00 -30.00  100
  4  ω    103.00 157.00   1.00   10.00    --  105.25  77.00  90.00   54
  5  ω     40.00  99.00   1.00   10.00    --  105.25-124.00 171.00   59
  6  ω    128.00 173.00   1.00   10.00    --  105.25  45.00 150.00   45
  7  ω     40.00 111.00   1.00   10.00    --  105.25-125.00-120.00   71
  8  ω     35.00 112.00   1.00   10.00    --  105.25-125.00  30.00   77
;
_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      -0.1067732000
_diffrn_orient_matrix_UB_12      0.0583934000
_diffrn_orient_matrix_UB_13      -0.0085697000
_diffrn_orient_matrix_UB_21      -0.0640699000
_diffrn_orient_matrix_UB_22      -0.1034047000
_diffrn_orient_matrix_UB_23      0.0086579000
_diffrn_orient_matrix_UB_31      -0.0100520000
_diffrn_orient_matrix_UB_32      0.0389670000
_diffrn_orient_matrix_UB_33      0.0358571000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_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                2364
_reflns_number_total             3121
_reflns_odcompleteness_completeness 99.93
_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 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_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         0.441
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.031
_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)+(0.0686P)²+5.8485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1243
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00e(0.5) H00f(0.5) H00j(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C00A(H00c), C00C(H00d), C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K),
 C00L(H00L)
3.b X=CH2 refined with riding coordinates:
 N007(H00a,H00b)
3.c Idealised Me refined as rotating group:
 C00J(H00e,H00f,H00j)
;
_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 0.70589(3) 0.81030(3) 0.29049(2) 0.03706(16) Uani 1 1 d . . . . .
O002 O 0.7304(2) 0.8368(2) 0.35063(6) 0.0606(7) Uani 1 1 d . . . . .
N003 N 0.8844(2) 0.7295(2) 0.24991(5) 0.0413(6) Uani 1 1 d . . . . .
N004 N 0.8505(2) 0.7446(2) 0.28222(5) 0.0402(6) Uani 1 1 d . . . . .
O005 O 0.5919(2) 0.7731(2) 0.32319(5) 0.0658(7) Uani 1 1 d . . . . .
N006 N 1.0287(2) 0.7206(2) 0.28184(6) 0.0435(6) Uani 1 1 d . . . . .
N007 N 0.9416(2) 0.7519(3) 0.33314(7) 0.0793(12) Uani 1 1 d . . . . .
H00A H 0.8824 0.7629 0.3438 0.095 Uiso 1 1 calc R . . . .
H00B H 1.0024 0.7482 0.3435 0.095 Uiso 1 1 calc R . . . .
C008 C 0.2167(4) 0.7989(4) 0.5000 0.0493(11) Uani 1 2 d S T P . .
C009 C 0.9392(2) 0.7404(3) 0.30032(7) 0.0437(7) Uani 1 1 d . . . . .
C00A C 0.2745(3) 0.8010(3) 0.47067(7) 0.0504(8) Uani 1 1 d . . . . .
H00C H 0.2368 0.8006 0.4509 0.061 Uiso 1 1 calc R . . . .
C00B C 0.5677(3) 0.8056(3) 0.38027(7) 0.0479(7) Uani 1 1 d . . . . .
C00C C 0.9879(3) 0.7155(3) 0.25128(7) 0.0479(7) Uani 1 1 d . . . . .
H00D H 1.0304 0.7031 0.2328 0.058 Uiso 1 1 calc R . . . .
C00D C 0.3870(3) 0.8036(3) 0.47020(7) 0.0490(8) Uani 1 1 d . . . . .
C00E C 0.4487(3) 0.8050(3) 0.43876(7) 0.0487(8) Uani 1 1 d . . . . .
C00F C 0.6351(3) 0.8049(3) 0.34961(7) 0.0529(8) Uani 1 1 d . . . . .
C00G C 0.4421(4) 0.8042(4) 0.5000 0.0486(11) Uani 1 2 d S T P . .
H00G H 0.5176 0.8051 0.5000 0.058 Uiso 1 2 calc RS T P . .
C00H C 0.5443(3) 0.8632(3) 0.43621(7) 0.0503(8) Uani 1 1 d . . . . .
H00H H 0.5689 0.9029 0.4542 0.060 Uiso 1 1 calc R . . . .
C00I C 0.6039(3) 0.8634(3) 0.40730(7) 0.0501(8) Uani 1 1 d . . . . .
H00I H 0.6684 0.9024 0.4061 0.060 Uiso 1 1 calc R . . . .
C00J C 0.0948(4) 0.7983(5) 0.5000 0.0649(14) Uani 1 2 d S T P . .
H00E H 0.0685 0.8614 0.4887 0.097 Uiso 0.5 1 calc GR . . A -1
H00F H 0.0689 0.7986 0.5222 0.097 Uiso 0.5 1 calc GR . . A -1
H00J H 0.0692 0.7343 0.4890 0.097 Uiso 0.5 1 calc GR . . A -1
C00K C 0.4127(3) 0.7477(4) 0.41129(8) 0.0686(11) Uani 1 1 d . . . . .
H00K H 0.3486 0.7082 0.4124 0.082 Uiso 1 1 calc R . . . .
C00L C 0.4712(3) 0.7492(4) 0.38243(8) 0.0665(11) Uani 1 1 d . . . . .
H00L H 0.4455 0.7118 0.3642 0.080 Uiso 1 1 calc R . . . .


_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 2.487(3) . ?
Zn01 N003 2.045(2) 13_665 ?
Zn01 N004 1.986(3) . ?
Zn01 O005 1.989(2) . ?
Zn01 N006 2.024(3) 4_575 ?
Zn01 C00F 2.559(3) . ?
O002 C00F 1.240(5) . ?
N003 Zn01 2.044(2) 13_665 ?
N003 N004 1.392(3) . ?
N003 C00C 1.289(4) . ?
N004 C009 1.320(4) . ?
O005 C00F 1.262(4) . ?
N006 Zn01 2.024(3) 3_755 ?
N006 C009 1.357(4) . ?
N006 C00C 1.342(4) . ?
N007 C009 1.343(4) . ?
C008 C00A 1.390(4) 10_556 ?
C008 C00A 1.390(4) . ?
C008 C00J 1.503(7) . ?
C00A C00D 1.387(5) . ?
C00B C00F 1.499(4) . ?
C00B C00I 1.385(4) . ?
C00B C00L 1.380(5) . ?
C00D C00E 1.488(4) . ?
C00D C00G 1.390(4) . ?
C00E C00H 1.384(5) . ?
C00E C00K 1.395(5) . ?
C00G C00D 1.390(4) 10_556 ?
C00H C00I 1.387(4) . ?
C00K C00L 1.378(5) . ?

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 C00F 28.41(11) . . ?
N003 Zn01 O002 152.69(9) 13_665 . ?
N003 Zn01 C00F 124.28(12) 13_665 . ?
N004 Zn01 O002 96.37(8) . . ?
N004 Zn01 N003 104.75(10) . 13_665 ?
N004 Zn01 O005 130.80(11) . . ?
N004 Zn01 N006 106.87(11) . 4_575 ?
N004 Zn01 C00F 117.05(10) . . ?
O005 Zn01 O002 57.19(10) . . ?
O005 Zn01 N003 95.60(10) . 13_665 ?
O005 Zn01 N006 113.91(11) . 4_575 ?
O005 Zn01 C00F 28.88(12) . . ?
N006 Zn01 O002 91.79(9) 4_575 . ?
N006 Zn01 N003 98.30(10) 4_575 13_665 ?
N006 Zn01 C00F 102.66(10) 4_575 . ?
C00F O002 Zn01 79.1(2) . . ?
N004 N003 Zn01 128.86(19) . 13_665 ?
C00C N003 Zn01 122.81(19) . 13_665 ?
C00C N003 N004 105.9(2) . . ?
N003 N004 Zn01 118.96(17) . . ?
C009 N004 Zn01 131.74(19) . . ?
C009 N004 N003 105.8(2) . . ?
C00F O005 Zn01 101.5(2) . . ?
C009 N006 Zn01 135.8(2) . 3_755 ?
C00C N006 Zn01 121.6(2) . 3_755 ?
C00C N006 C009 102.5(2) . . ?
C00A C008 C00A 118.3(4) 10_556 . ?
C00A C008 C00J 120.8(2) 10_556 . ?
C00A C008 C00J 120.8(2) . . ?
N004 C009 N006 111.8(2) . . ?
N004 C009 N007 124.6(3) . . ?
N007 C009 N006 123.5(3) . . ?
C00D C00A C008 121.6(3) . . ?
C00I C00B C00F 119.0(3) . . ?
C00L C00B C00F 121.9(3) . . ?
C00L C00B C00I 119.1(3) . . ?
N003 C00C N006 113.9(3) . . ?
C00A C00D C00E 121.6(3) . . ?
C00A C00D C00G 118.5(3) . . ?
C00G C00D C00E 119.9(3) . . ?
C00H C00E C00D 120.4(3) . . ?
C00H C00E C00K 118.3(3) . . ?
C00K C00E C00D 121.3(3) . . ?
O002 C00F Zn01 72.53(18) . . ?
O002 C00F O005 121.8(3) . . ?
O002 C00F C00B 119.7(3) . . ?
O005 C00F Zn01 49.57(16) . . ?
O005 C00F C00B 118.5(3) . . ?
C00B C00F Zn01 166.2(3) . . ?
C00D C00G C00D 121.4(4) . 10_556 ?
C00E C00H C00I 121.1(3) . . ?
C00B C00I C00H 120.1(3) . . ?
C00L C00K C00E 120.6(4) . . ?
C00K C00L C00B 120.8(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.541
_oxdiff_exptl_absorpt_empirical_full_min 0.774
####################################################################### 
# 
# 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_C3H4-loaded-BUT-306-200K
_database_code_depnum_ccdc_archive 'CCDC 2168054'
loop_
_audit_author_name
_audit_author_address
'Ming-Ming Xu'
;Beijing University of Technology
China
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12.73 H10.20 N4 O2 Zn'
_chemical_formula_weight         316.52

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 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. 
;

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

_cell_length_a                   12.30200(10)
_cell_length_b                   12.30200(10)
_cell_length_c                   40.7025(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6159.88(13)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5857
_cell_measurement_theta_min      3.7300
_cell_measurement_theta_max      72.6740

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             2569
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.270
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.12930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_reflns_number            11249
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         3.753
_diffrn_reflns_theta_max         73.174
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3109
_reflns_number_gt                2482
_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       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0561P)²+5.9031P] 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         3109
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.082
_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
C1 C 0.2844(2) 0.9884(2) 0.74860(6) 0.0354(6) Uani 1 1 d . . . . .
H1 H 0.296700 1.031143 0.767068 0.042 Uiso 1 1 calc R U . . .
C2 C 0.2613(2) 0.9395(2) 0.69945(6) 0.0337(6) Uani 1 1 d . . . . .
C3 C 0.1958(2) 0.6339(3) 0.65035(6) 0.0406(6) Uani 1 1 d . . . . .
C4 C 0.1950(2) 0.5666(2) 0.61967(6) 0.0368(6) Uani 1 1 d . . . . .
C5 C 0.1365(2) 0.6027(2) 0.59266(6) 0.0376(6) Uani 1 1 d . . . . .
H5 H 0.097212 0.667170 0.593914 0.045 Uiso 1 1 calc R U . . .
C6 C 0.1363(2) 0.5429(2) 0.56384(6) 0.0381(6) Uani 1 1 d . . . . .
H6 H 0.095978 0.567227 0.545968 0.046 Uiso 1 1 calc R U . . .
C7 C 0.1955(2) 0.4470(2) 0.56119(6) 0.0373(6) Uani 1 1 d . . . . .
C8 C 0.2527(3) 0.4117(3) 0.58871(7) 0.0505(8) Uani 1 1 d . . . . .
H8 H 0.292235 0.347415 0.587571 0.061 Uiso 1 1 calc R U . . .
C9 C 0.2519(3) 0.4702(3) 0.61764(7) 0.0499(8) Uani 1 1 d . . . . .
H9 H 0.289806 0.444546 0.635823 0.060 Uiso 1 1 calc R U . . .
C10 C 0.1961(4) 0.4405(3) 0.500000 0.0376(8) Uani 1 2 d S T P . .
H10 H 0.194700 0.516078 0.500001 0.045 Uiso 1 2 calc R U P . .
C11 C 0.1971(2) 0.3853(2) 0.52977(6) 0.0370(6) Uani 1 1 d . . . . .
C12 C 0.2003(3) 0.2724(2) 0.52936(6) 0.0394(6) Uani 1 1 d . . . . .
H12 H 0.200989 0.234713 0.549170 0.047 Uiso 1 1 calc R U . . .
C13 C 0.2024(3) 0.2142(3) 0.500000 0.0392(9) Uani 1 2 d S T P . .
C14 C 0.2042(4) 0.0923(3) 0.500000 0.0496(11) Uani 1 2 d S T P . .
H14A H 0.205539 0.066322 0.477765 0.074 Uiso 0.5 1 calc R U P . .
H14B H 0.267779 0.067223 0.511373 0.074 Uiso 0.5 1 calc R U P . .
H14C H 0.140372 0.065378 0.510862 0.074 Uiso 0.5 1 calc R U P . .
C21 C 0.000000 1.000000 0.7284(18) 0.12(2) Uiso 0.2 4 d S . P . .
H21 H 0.000000 1.000000 0.705575 0.141 Uiso 0.2 4 calc R U P . .
C22 C 0.000000 1.000000 0.7550(19) 0.13(2) Uiso 0.2 4 d S . P . .
C23 C 0.000000 1.000000 0.7928(15) 0.12(2) Uiso 0.2 4 d S . P . .
H23A H -0.048131 0.944355 0.800643 0.187 Uiso 0.05 1 calc R U P . .
H23B H -0.024124 1.069506 0.800643 0.187 Uiso 0.05 1 calc R U P . .
H23C H 0.072256 0.986140 0.800643 0.187 Uiso 0.05 1 calc R U P . .
C24 C 0.500000 0.500000 0.530(2) 0.16(3) Uiso 0.2 4 d S . P . .
C25 C 0.500000 0.500000 0.500000 0.20(6) Uiso 0.2 8 d S . P . .
N1 N 0.25640(18) 0.85021(18) 0.71759(4) 0.0312(5) Uani 1 1 d . . . . .
N2 N 0.26984(18) 0.88434(17) 0.75002(4) 0.0319(5) Uani 1 1 d . . . . .
N3 N 0.28008(19) 1.02894(17) 0.71796(5) 0.0328(5) Uani 1 1 d . . . . .
N4 N 0.2507(3) 0.9412(2) 0.66658(6) 0.0597(9) Uani 1 1 d . . . . .
H4A H 0.240002 0.881624 0.655998 0.072 Uiso 1 1 calc R U . . .
H4B H 0.254606 1.001823 0.656125 0.072 Uiso 1 1 calc R U . . .
O1 O 0.16339(17) 0.73022(17) 0.64927(5) 0.0456(5) Uani 1 1 d . . . . .
O2 O 0.22868(19) 0.59101(19) 0.67681(4) 0.0486(5) Uani 1 1 d . . . . .
Zn01 Zn 0.19053(3) 0.70530(3) 0.70944(2) 0.02839(13) 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
C1 N2 1.294(3) . ?
C1 N3 1.344(3) . ?
C1 H1 0.9300 . ?
C2 N1 1.325(3) . ?
C2 N4 1.345(3) . ?
C2 N3 1.353(3) . ?
C3 O1 1.251(4) . ?
C3 O2 1.266(4) . ?
C3 C4 1.498(3) . ?
C3 Zn01 2.562(3) . ?
C4 C9 1.380(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.385(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(4) . ?
C7 C11 1.488(3) . ?
C8 C9 1.380(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.389(3) . ?
C10 C11 1.389(3) 10_556 ?
C10 H10 0.9300 . ?
C11 C12 1.389(4) . ?
C12 C13 1.393(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.499(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 H14A 0.9599 10_556 ?
C14 H14B 0.9600 10_556 ?
C14 H14C 0.9600 10_556 ?
C21 C22 1.08(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.54(8) . ?
C23 H23A 0.9724 . ?
C23 H23B 0.9724 . ?
C23 H23C 0.9724 . ?
C24 C25 1.24(8) . ?
N1 N2 1.395(3) . ?
N1 Zn01 1.986(2) . ?
N2 Zn01 2.0436(19) 13_566 ?
N3 Zn01 2.026(2) 3_665 ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
O2 Zn01 1.990(2) . ?

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
N2 C1 N3 113.8(2) . . ?
N2 C1 H1 123.1 . . ?
N3 C1 H1 123.1 . . ?
N1 C2 N4 124.2(2) . . ?
N1 C2 N3 111.8(2) . . ?
N4 C2 N3 123.9(2) . . ?
O1 C3 O2 121.8(2) . . ?
O1 C3 C4 119.5(3) . . ?
O2 C3 C4 118.8(3) . . ?
O1 C3 Zn01 72.55(15) . . ?
O2 C3 Zn01 49.60(13) . . ?
C4 C3 Zn01 166.4(2) . . ?
C9 C4 C5 119.4(2) . . ?
C9 C4 C3 121.4(3) . . ?
C5 C4 C3 119.2(3) . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.1(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 117.8(2) . . ?
C6 C7 C11 120.5(2) . . ?
C8 C7 C11 121.7(3) . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C4 C9 C8 120.2(3) . . ?
C4 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C11 121.4(4) . 10_556 ?
C11 C10 H10 119.3 . . ?
C11 C10 H10 119.3 10_556 . ?
C10 C11 C12 118.6(2) . . ?
C10 C11 C7 120.0(3) . . ?
C12 C11 C7 121.4(2) . . ?
C11 C12 C13 121.6(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C12 118.1(4) . 10_556 ?
C12 C13 C14 120.94(18) . . ?
C12 C13 C14 120.94(18) 10_556 . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.473(5) . 10_556 ?
H14A C14 H14A 141.0 . 10_556 ?
H14B C14 H14A 54.8 . 10_556 ?
H14C C14 H14A 57.7 . 10_556 ?
C13 C14 H14B 109.5(2) . 10_556 ?
H14A C14 H14B 54.8 . 10_556 ?
H14B C14 H14B 57.7 . 10_556 ?
H14C C14 H14B 141.0 . 10_556 ?
H14A C14 H14B 109.5 10_556 10_556 ?
C13 C14 H14C 109.5(2) . 10_556 ?
H14A C14 H14C 57.7 . 10_556 ?
H14B C14 H14C 141.0 . 10_556 ?
H14C C14 H14C 54.8 . 10_556 ?
H14A C14 H14C 109.5 10_556 10_556 ?
H14B C14 H14C 109.5 10_556 10_556 ?
C22 C21 H21 180.0 . . ?
C21 C22 C23 180.00(3) . . ?
C22 C23 H23A 110.7 . . ?
C22 C23 H23B 110.7 . . ?
H23A C23 H23B 108.2 . . ?
C22 C23 H23C 110.7 . . ?
H23A C23 H23C 108.2 . . ?
H23B C23 H23C 108.2 . . ?
C24 C25 C24 180.00(3) . 9_666 ?
C2 N1 N2 105.8(2) . . ?
C2 N1 Zn01 132.04(17) . . ?
N2 N1 Zn01 118.45(15) . . ?
C1 N2 N1 105.77(19) . . ?
C1 N2 Zn01 122.48(16) . 13_566 ?
N1 N2 Zn01 129.04(16) . 13_566 ?
C1 N3 C2 102.8(2) . . ?
C1 N3 Zn01 121.30(17) . 3_665 ?
C2 N3 Zn01 135.86(17) . 3_665 ?
C2 N4 H4A 120.0 . . ?
C2 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C3 O2 Zn01 101.42(19) . . ?
N1 Zn01 O2 130.49(9) . . ?
N1 Zn01 N3 106.99(9) . 4_465 ?
O2 Zn01 N3 114.10(9) . 4_465 ?
N1 Zn01 N2 104.61(8) . 13_566 ?
O2 Zn01 N2 95.81(9) . 13_566 ?
N3 Zn01 N2 98.27(9) 4_465 13_566 ?
N1 Zn01 C3 117.02(9) . . ?
O2 Zn01 C3 28.98(10) . . ?
N3 Zn01 C3 102.46(9) 4_465 . ?
N2 Zn01 C3 124.55(9) 13_566 . ?

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.061



# start Validation Reply Form
_vrf_PLAT601_BUT-306-273K        
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        630 Ang**3
RESPONSE: The guest molecules are removed and 
there indeed exist solvent accessible voids.
;
_vrf_PLAT601_BUT-306-298K        
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        632 Ang**3
RESPONSE: The guest molecules are removed and 
there indeed exist solvent accessible voids.
;
_vrf_PLAT601_BUT-306-313K        
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        632 Ang**3
RESPONSE: The guest molecules are removed and 
there indeed exist solvent accessible voids.
;
_vrf_PLAT601_C3H4-loaded-BUT-306-200K 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        145 Ang**3
RESPONSE: Only partial voids are occupied by adsorbed C3H4 molecules.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_BUT-306-313K
_database_code_depnum_ccdc_archive 'CCDC 2168053'
loop_
_audit_author_name
_audit_author_address
'Ming-Ming Xu'
;Beijing University of Technology
China
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
_audit_creation_date             2022-04-21
_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         'C12.5 H10 N4 O2 Zn'
_chemical_formula_sum            'C12.50 H10 N4 O2 Zn'
_chemical_formula_weight         313.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C 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 0.0181 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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   12.3425(2)
_cell_length_b                   12.3425(2)
_cell_length_c                   40.6799(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6197.1(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    4500
_cell_measurement_temperature    313.00(10)
_cell_measurement_theta_max      71.9310
_cell_measurement_theta_min      3.7160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       colorless
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            11532
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.364
_diffrn_reflns_theta_min         3.742
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      313.00(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 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -126.00  -3.00   1.00    5.00    --  -41.81   0.00 120.00  123
  2  ω     37.00  98.00   1.00    5.00    --   41.81-125.00  60.00   61
  3  ω     33.00 133.00   1.00   10.00    --  105.25 -30.00 -30.00  100
  4  ω    103.00 157.00   1.00   10.00    --  105.25  77.00  90.00   54
  5  ω     40.00  99.00   1.00   10.00    --  105.25-124.00 171.00   59
  6  ω    128.00 173.00   1.00   10.00    --  105.25  45.00 150.00   45
  7  ω     40.00 110.00   1.00   10.00    --  105.25-125.00-120.00   70
  8  ω     37.00 112.00   1.00   10.00    --  105.25-125.00  30.00   75
;
_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      -0.1066672000
_diffrn_orient_matrix_UB_12      0.0582742000
_diffrn_orient_matrix_UB_13      -0.0085742000
_diffrn_orient_matrix_UB_21      -0.0640543000
_diffrn_orient_matrix_UB_22      -0.1033345000
_diffrn_orient_matrix_UB_23      0.0086090000
_diffrn_orient_matrix_UB_31      -0.0100947000
_diffrn_orient_matrix_UB_32      0.0387625000
_diffrn_orient_matrix_UB_33      0.0358667000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_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                2326
_reflns_number_total             3125
_reflns_odcompleteness_completeness 99.93
_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 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_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         0.293
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.020
_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)+(0.0685P)²+5.6200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1263
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00F(0.5) H00H(0.5) H00K(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C00A(H00C), C00B(H00D), C00E(H00E), C00G(H00G), C00I(H00I), C00J(H00J),
 C00L(H00L)
3.b X=CH2 refined with riding coordinates:
 N009(H00A,H00B)
3.c Idealised Me refined as rotating group:
 C00K(H00F,H00H,H00K)
;
_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 0.70613(3) 0.81064(3) 0.70954(2) 0.04122(16) Uani 1 1 d . . . . .
O002 O 0.7303(2) 0.8367(2) 0.64949(7) 0.0683(7) Uani 1 1 d . . . . .
N003 N 0.8843(2) 0.7293(2) 0.75016(5) 0.0456(6) Uani 1 1 d . . . . .
O004 O 0.5920(3) 0.7733(2) 0.67681(5) 0.0741(8) Uani 1 1 d . . . . .
N005 N 0.8506(2) 0.7449(2) 0.71789(5) 0.0452(6) Uani 1 1 d . . . . .
N006 N 1.0286(2) 0.7210(2) 0.71830(6) 0.0480(6) Uani 1 1 d . . . . .
C007 C 0.2178(4) 0.7993(4) 0.5000 0.0554(12) Uani 1 2 d S T P . .
C008 C 0.6349(3) 0.8053(3) 0.65047(8) 0.0593(9) Uani 1 1 d . . . . .
N009 N 0.9417(3) 0.7530(4) 0.66700(7) 0.0878(14) Uani 1 1 d . . . . .
H00A H 0.8826 0.7640 0.6563 0.105 Uiso 1 1 calc R . . . .
H00B H 1.0024 0.7497 0.6567 0.105 Uiso 1 1 calc R . . . .
C00A C 0.9876(3) 0.7156(3) 0.74881(7) 0.0527(8) Uani 1 1 d . . . . .
H00C H 1.0301 0.7032 0.7673 0.063 Uiso 1 1 calc R . . . .
C00B C 0.2758(3) 0.8015(3) 0.52929(7) 0.0567(9) Uani 1 1 d . . . . .
H00D H 0.2382 0.8017 0.5491 0.068 Uiso 1 1 calc R . . . .
C00C C 0.4495(3) 0.8050(3) 0.56123(7) 0.0545(8) Uani 1 1 d . . . . .
C00D C 0.3878(3) 0.8033(3) 0.52982(7) 0.0549(8) Uani 1 1 d . . . . .
C00E C 0.4427(4) 0.8042(5) 0.5000 0.0552(12) Uani 1 2 d S T P . .
H00E H 0.5181 0.8055 0.5000 0.066 Uiso 1 2 calc RS T P . .
C00F C 0.9392(3) 0.7411(3) 0.69981(7) 0.0488(7) Uani 1 1 d . . . . .
C00G C 0.5449(3) 0.8630(3) 0.56385(7) 0.0571(9) Uani 1 1 d . . . . .
H00G H 0.5697 0.9026 0.5459 0.068 Uiso 1 1 calc R . . . .
C00H C 0.5681(3) 0.8056(3) 0.61977(7) 0.0543(8) Uani 1 1 d . . . . .
C00I C 0.6044(3) 0.8631(3) 0.59279(7) 0.0559(8) Uani 1 1 d . . . . .
H00I H 0.6688 0.9019 0.5940 0.067 Uiso 1 1 calc R . . . .
C00J C 0.4135(4) 0.7480(4) 0.58867(8) 0.0771(13) Uani 1 1 d . . . . .
H00J H 0.3494 0.7086 0.5875 0.093 Uiso 1 1 calc R . . . .
C00K C 0.0963(4) 0.7990(6) 0.5000 0.0730(16) Uani 1 2 d S T P . .
H00F H 0.0705 0.7358 0.5114 0.110 Uiso 0.5 1 calc GR . . A -1
H00H H 0.0704 0.7980 0.4778 0.110 Uiso 0.5 1 calc GR . . A -1
H00K H 0.0702 0.8628 0.5109 0.110 Uiso 0.5 1 calc GR . . A -1
C00L C 0.4719(3) 0.7491(4) 0.61753(8) 0.0757(12) Uani 1 1 d . . . . .
H00L H 0.4461 0.7113 0.6357 0.091 Uiso 1 1 calc R . . . .


_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 2.482(3) . ?
Zn01 N003 2.044(2) 13_666 ?
Zn01 O004 1.992(3) . ?
Zn01 N005 1.989(3) . ?
Zn01 N006 2.025(3) 4_575 ?
Zn01 C008 2.560(3) . ?
O002 C008 1.240(5) . ?
N003 Zn01 2.044(2) 13_666 ?
N003 N005 1.390(3) . ?
N003 C00A 1.288(4) . ?
O004 C008 1.259(5) . ?
N005 C00F 1.318(4) . ?
N006 Zn01 2.025(3) 3_755 ?
N006 C00A 1.342(4) . ?
N006 C00F 1.359(4) . ?
C007 C00B 1.390(4) 10_556 ?
C007 C00B 1.390(4) . ?
C007 C00K 1.500(7) . ?
C008 C00H 1.496(4) . ?
N009 C00F 1.343(4) . ?
C00B C00D 1.383(5) . ?
C00C C00D 1.487(4) . ?
C00C C00G 1.383(5) . ?
C00C C00J 1.392(5) . ?
C00D C00E 1.389(4) . ?
C00E C00D 1.390(4) 10_556 ?
C00G C00I 1.387(4) . ?
C00H C00I 1.381(5) . ?
C00H C00L 1.381(5) . ?
C00J C00L 1.377(5) . ?

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 C008 28.42(11) . . ?
N003 Zn01 O002 152.43(10) 13_666 . ?
N003 Zn01 C008 124.01(13) 13_666 . ?
O004 Zn01 O002 57.11(10) . . ?
O004 Zn01 N003 95.41(11) . 13_666 ?
O004 Zn01 N006 114.12(12) . 4_575 ?
O004 Zn01 C008 28.81(13) . . ?
N005 Zn01 O002 96.51(9) . . ?
N005 Zn01 N003 104.71(10) . 13_666 ?
N005 Zn01 O004 130.82(12) . . ?
N005 Zn01 N006 106.79(12) . 4_575 ?
N005 Zn01 C008 117.26(11) . . ?
N006 Zn01 O002 92.04(9) 4_575 . ?
N006 Zn01 N003 98.33(10) 4_575 13_666 ?
N006 Zn01 C008 102.81(11) 4_575 . ?
C008 O002 Zn01 79.3(2) . . ?
N005 N003 Zn01 128.9(2) . 13_666 ?
C00A N003 Zn01 122.90(19) . 13_666 ?
C00A N003 N005 105.9(2) . . ?
C008 O004 Zn01 101.5(3) . . ?
N003 N005 Zn01 119.06(18) . . ?
C00F N005 Zn01 131.5(2) . . ?
C00F N005 N003 105.9(2) . . ?
C00A N006 Zn01 121.8(2) . 3_755 ?
C00A N006 C00F 102.4(3) . . ?
C00F N006 Zn01 135.7(2) . 3_755 ?
C00B C007 C00B 118.0(4) 10_556 . ?
C00B C007 C00K 121.0(2) 10_556 . ?
C00B C007 C00K 121.0(2) . . ?
O002 C008 Zn01 72.30(19) . . ?
O002 C008 O004 121.6(3) . . ?
O002 C008 C00H 119.7(3) . . ?
O004 C008 Zn01 49.70(17) . . ?
O004 C008 C00H 118.7(4) . . ?
C00H C008 Zn01 166.6(3) . . ?
N003 C00A N006 113.9(3) . . ?
C00D C00B C007 121.9(3) . . ?
C00G C00C C00D 120.6(3) . . ?
C00G C00C C00J 118.1(3) . . ?
C00J C00C C00D 121.2(3) . . ?
C00B C00D C00C 121.6(3) . . ?
C00B C00D C00E 118.3(3) . . ?
C00E C00D C00C 120.0(3) . . ?
C00D C00E C00D 121.6(4) . 10_556 ?
N005 C00F N006 111.8(3) . . ?
N005 C00F N009 124.8(3) . . ?
N009 C00F N006 123.5(3) . . ?
C00C C00G C00I 121.1(3) . . ?
C00I C00H C008 119.1(3) . . ?
C00I C00H C00L 119.0(3) . . ?
C00L C00H C008 121.8(3) . . ?
C00H C00I C00G 120.2(3) . . ?
C00L C00J C00C 120.8(4) . . ?
C00J C00L C00H 120.7(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.336
_oxdiff_exptl_absorpt_empirical_full_min 0.792
####################################################################### 
# 
# 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_BUT-306-298K
_database_code_depnum_ccdc_archive 'CCDC 2168052'
loop_
_audit_author_name
_audit_author_address
'Ming-Ming Xu'
;Beijing University of Technology
China
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
_audit_creation_date             2022-04-21
_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         'C12.5 H10 N4 O2 Zn'
_chemical_formula_sum            'C12.50 H10 N4 O2 Zn'
_chemical_formula_weight         313.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C 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 0.0181 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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   12.3420(2)
_cell_length_b                   12.3420(2)
_cell_length_c                   40.6826(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6197.0(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    4185
_cell_measurement_temperature    298.01(10)
_cell_measurement_theta_max      71.7010
_cell_measurement_theta_min      4.8190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       colorless
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            11499
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.142
_diffrn_reflns_theta_min         3.743
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1688
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -9.00   1.00    5.00    --  -42.06 125.00-180.00   78
  2  ω   -114.00 -14.00   1.00    5.00    --  -42.06 -57.00-120.00  100
  3  ω     40.00 129.00   1.00   10.00    --  105.25 -30.00  90.00   89
  4  ω    101.00 173.00   1.00   10.00    --  105.25 125.00  60.00   72
  5  ω    105.00 166.00   1.00   10.00    --  105.25  77.00-150.00   61
  6  ω    118.00 143.00   1.00   10.00    --  105.25 100.00 172.00   25
  7  ω    115.00 171.00   1.00   10.00    --  105.25  77.00 120.00   56
  8  ω     33.00 134.00   1.00   10.00    --  105.25 -77.00  90.00  101
;
_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      0.0581482000
_diffrn_orient_matrix_UB_12      0.1067378000
_diffrn_orient_matrix_UB_13      -0.0085894000
_diffrn_orient_matrix_UB_21      -0.1033895000
_diffrn_orient_matrix_UB_22      0.0638200000
_diffrn_orient_matrix_UB_23      0.0086925000
_diffrn_orient_matrix_UB_31      0.0390307000
_diffrn_orient_matrix_UB_32      0.0100511000
_diffrn_orient_matrix_UB_33      0.0358413000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_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                2343
_reflns_number_total             3113
_reflns_odcompleteness_completeness 99.82
_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 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_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         0.332
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.031
_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)+(0.0695P)²+1.5451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1192
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00D(0.5) H00E(0.5) H00G(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00C), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J),
 C00L(H00L)
3.b X=CH2 refined with riding coordinates:
 N009(H00A,H00B)
3.c Idealised Me refined as rotating group:
 C00K(H00D,H00E,H00G)
;
_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 0.70605(3) 0.81053(3) 0.29047(2) 0.03724(15) Uani 1 1 d . . . . .
O002 O 0.7306(2) 0.8369(2) 0.35054(6) 0.0628(6) Uani 1 1 d . . . . .
O003 O 0.5918(2) 0.7729(2) 0.32313(5) 0.0692(7) Uani 1 1 d . . . . .
N004 N 0.88401(19) 0.7297(2) 0.24994(5) 0.0410(5) Uani 1 1 d . . . . .
N005 N 0.85055(19) 0.7447(2) 0.28215(5) 0.0404(5) Uani 1 1 d . . . . .
N006 N 1.02842(19) 0.7214(2) 0.28173(5) 0.0440(6) Uani 1 1 d . . . . .
C007 C 0.9875(2) 0.7157(3) 0.25130(6) 0.0475(7) Uani 1 1 d . . . . .
H007 H 1.0299 0.7028 0.2328 0.057 Uiso 1 1 calc R . . . .
C008 C 0.2174(4) 0.7997(4) 0.5000 0.0516(11) Uani 1 2 d S T P . .
N009 N 0.9419(2) 0.7524(3) 0.33294(6) 0.0814(12) Uani 1 1 d . . . . .
H00A H 0.8829 0.7632 0.3437 0.098 Uiso 1 1 calc R . . . .
H00B H 1.0027 0.7489 0.3432 0.098 Uiso 1 1 calc R . . . .
C00A C 0.4427(4) 0.8042(4) 0.5000 0.0511(11) Uani 1 2 d S T P . .
H00C H 0.5181 0.8050 0.5000 0.061 Uiso 1 2 calc RS T P . .
C00B C 0.6348(3) 0.8048(3) 0.34953(7) 0.0544(8) Uani 1 1 d . . . . .
C00C C 0.4498(3) 0.8052(3) 0.43873(7) 0.0506(7) Uani 1 1 d . . . . .
C00D C 0.3874(3) 0.8036(3) 0.47023(6) 0.0496(7) Uani 1 1 d . . . . .
C00E C 0.9392(2) 0.7408(3) 0.30022(7) 0.0448(7) Uani 1 1 d . . . . .
C00F C 0.2751(3) 0.8014(3) 0.47065(7) 0.0527(8) Uani 1 1 d . . . . .
H00F H 0.2375 0.8010 0.4508 0.063 Uiso 1 1 calc R . . . .
C00G C 0.5678(3) 0.8055(3) 0.38025(6) 0.0491(7) Uani 1 1 d . . . . .
C00H C 0.5448(3) 0.8632(3) 0.43616(7) 0.0519(8) Uani 1 1 d . . . . .
H00H H 0.5694 0.9028 0.4541 0.062 Uiso 1 1 calc R . . . .
C00I C 0.6042(3) 0.8632(3) 0.40730(7) 0.0514(7) Uani 1 1 d . . . . .
H00I H 0.6687 0.9021 0.4061 0.062 Uiso 1 1 calc R . . . .
C00J C 0.4133(3) 0.7476(4) 0.41131(8) 0.0710(11) Uani 1 1 d . . . . .
H00J H 0.3494 0.7079 0.4125 0.085 Uiso 1 1 calc R . . . .
C00K C 0.0959(4) 0.7992(5) 0.5000 0.0680(14) Uani 1 2 d S T P . .
H00D H 0.0697 0.8632 0.5108 0.102 Uiso 0.5 1 calc GR . . A -1
H00E H 0.0703 0.7362 0.5114 0.102 Uiso 0.5 1 calc GR . . A -1
H00G H 0.0700 0.7978 0.4778 0.102 Uiso 0.5 1 calc GR . . A -1
C00L C 0.4719(3) 0.7493(4) 0.38233(8) 0.0684(11) Uani 1 1 d . . . . .
H00L H 0.4461 0.7121 0.3641 0.082 Uiso 1 1 calc R . . . .


_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 2.484(3) . ?
Zn01 O003 1.992(2) . ?
Zn01 N004 2.046(2) 13_665 ?
Zn01 N005 1.989(2) . ?
Zn01 N006 2.028(2) 4_575 ?
Zn01 C00B 2.559(3) . ?
O002 C00B 1.247(4) . ?
O003 C00B 1.261(4) . ?
N004 Zn01 2.046(2) 13_665 ?
N004 N005 1.386(3) . ?
N004 C007 1.291(4) . ?
N005 C00E 1.319(4) . ?
N006 Zn01 2.028(2) 3_755 ?
N006 C007 1.339(3) . ?
N006 C00E 1.355(4) . ?
C008 C00F 1.390(4) 10_556 ?
C008 C00F 1.390(4) . ?
C008 C00K 1.500(6) . ?
N009 C00E 1.339(4) . ?
C00A C00D 1.390(3) . ?
C00A C00D 1.390(3) 10_556 ?
C00B C00G 1.499(4) . ?
C00C C00D 1.495(4) . ?
C00C C00H 1.377(5) . ?
C00C C00J 1.397(4) . ?
C00D C00F 1.386(5) . ?
C00G C00I 1.386(4) . ?
C00G C00L 1.374(5) . ?
C00H C00I 1.384(4) . ?
C00J C00L 1.383(5) . ?

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 C00B 28.58(10) . . ?
O003 Zn01 O002 57.36(9) . . ?
O003 Zn01 N004 95.44(10) . 13_665 ?
O003 Zn01 N006 114.31(11) . 4_575 ?
O003 Zn01 C00B 28.89(11) . . ?
N004 Zn01 O002 152.71(9) 13_665 . ?
N004 Zn01 C00B 124.13(11) 13_665 . ?
N005 Zn01 O002 96.41(8) . . ?
N005 Zn01 O003 130.75(11) . . ?
N005 Zn01 N004 104.56(9) . 13_665 ?
N005 Zn01 N006 106.67(11) . 4_575 ?
N005 Zn01 C00B 117.17(10) . . ?
N006 Zn01 O002 91.88(9) 4_575 . ?
N006 Zn01 N004 98.49(10) 4_575 13_665 ?
N006 Zn01 C00B 102.91(10) 4_575 . ?
C00B O002 Zn01 79.08(19) . . ?
C00B O003 Zn01 101.4(2) . . ?
N005 N004 Zn01 129.06(17) . 13_665 ?
C007 N004 Zn01 122.68(18) . 13_665 ?
C007 N004 N005 105.8(2) . . ?
N004 N005 Zn01 118.85(16) . . ?
C00E N005 Zn01 131.59(18) . . ?
C00E N005 N004 105.9(2) . . ?
C007 N006 Zn01 121.76(19) . 3_755 ?
C007 N006 C00E 102.5(2) . . ?
C00E N006 Zn01 135.71(19) . 3_755 ?
N004 C007 N006 113.9(2) . . ?
C00F C008 C00F 118.4(4) . 10_556 ?
C00F C008 C00K 120.8(2) 10_556 . ?
C00F C008 C00K 120.8(2) . . ?
C00D C00A C00D 121.2(4) . 10_556 ?
O002 C00B Zn01 72.34(17) . . ?
O002 C00B O003 121.7(3) . . ?
O002 C00B C00G 119.6(3) . . ?
O003 C00B Zn01 49.73(16) . . ?
O003 C00B C00G 118.7(3) . . ?
C00G C00B Zn01 166.5(3) . . ?
C00H C00C C00D 120.7(3) . . ?
C00H C00C C00J 118.5(3) . . ?
C00J C00C C00D 120.8(3) . . ?
C00A C00D C00C 119.6(3) . . ?
C00F C00D C00A 118.7(3) . . ?
C00F C00D C00C 121.7(2) . . ?
N005 C00E N006 111.8(2) . . ?
N005 C00E N009 124.8(3) . . ?
N009 C00E N006 123.4(3) . . ?
C00D C00F C008 121.5(3) . . ?
C00I C00G C00B 119.0(3) . . ?
C00L C00G C00B 121.6(3) . . ?
C00L C00G C00I 119.3(3) . . ?
C00C C00H C00I 121.0(3) . . ?
C00H C00I C00G 120.1(3) . . ?
C00L C00J C00C 120.3(3) . . ?
C00G C00L C00J 120.7(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.765
_oxdiff_exptl_absorpt_empirical_full_min 0.748
