# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HCOH_JXNU-4
_audit_block_doi                 10.5517/ccdc.csd.cc266fnj
_database_code_depnum_ccdc_archive 'CCDC 2031977'
loop_
_audit_author_name
_audit_author_address
'Yu-Bai Wei'
;JINAN UNIVERSITY
China
;
_audit_update_record             
;
2020-09-14 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-06-24
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C320 H224 N80 O84 Zn24)'
_chemical_formula_sum            'C80 H56 N20 O21 Zn6'
_chemical_formula_weight         2025.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Zn'
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      orthorhombic
_space_group_IT_number           48
_space_group_name_H-M_alt        'P n n n'
_space_group_name_Hall           '-P 2ab 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   20.9694(2)
_cell_length_b                   25.5976(2)
_cell_length_c                   26.1337(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14027.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21548
_cell_measurement_temperature    99.98(18)
_cell_measurement_theta_max      73.3380
_cell_measurement_theta_min      2.6860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    0.959
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            50560
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.539
_diffrn_reflns_theta_min         2.416
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -16.00   0.50    2.50    --    0.00 -36.00 -27.00   52
  2  ω     32.00  64.00   0.50    2.50    --    0.00  36.00 129.00   64
  3  ω    105.00 130.00   0.50   28.60    --   96.10  36.00 129.00   50
  4  ω     38.00  64.00   0.50   28.60    --   96.10 -36.00 -27.00   52
  5  ω    -33.00  38.00   0.50    2.50    --    0.00  82.00-180.00  142
  6  ω    103.00 128.00   0.50   28.60    --   96.10 -77.00 120.00   50
  7  ω     77.00 121.00   0.50   28.60    --   96.10 -57.00-120.00   88
  8  ω      7.00  99.00   0.50   28.60    --   96.10 -77.00 120.00  184
  9  ω     89.00 147.00   0.50   28.60    --   96.10  82.00 -90.00  116
 10  ω     85.00 183.00   0.50   28.60    --   96.10  82.00   0.00  196
;
_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      -0.0052825000
_diffrn_orient_matrix_UB_12      0.0574808000
_diffrn_orient_matrix_UB_13      0.0169462000
_diffrn_orient_matrix_UB_21      0.0686095000
_diffrn_orient_matrix_UB_22      -0.0022010000
_diffrn_orient_matrix_UB_23      0.0209276000
_diffrn_orient_matrix_UB_31      0.0256974000
_diffrn_orient_matrix_UB_32      0.0177626000
_diffrn_orient_matrix_UB_33      -0.0524298000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10786
_reflns_number_total             13667
_reflns_odcompleteness_completeness 99.50
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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         0.946
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         13667
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.080
_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)+(0.1352P)²+3.2971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.1988
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C00W-C00Y \\sim C0AA-C1AA
 with sigma of 0.02
 C00W-C01K \\sim C0AA-C01L
 with sigma of 0.02
 C00Y-C01D \\sim C1AA-C2AA
 with sigma of 0.02
 C01C-C01D \\sim C01C-C2AA
 with sigma of 0.02
 C01D-C01Q \\sim C2AA-C01Q
 with sigma of 0.02
 C01D-C10 \\sim C2AA-C10
 with sigma of 0.02
 C01J-C01K \\sim C01J-C01L
 with sigma of 0.02
 C01K-C01U \\sim C01L-C01U
 with sigma of 0.02
 C01K-C5 \\sim C01L-C5
 with sigma of 0.02
 C00W-C01D \\sim C0AA-C2AA
 with sigma of 0.04
 C00W-C01J \\sim C0AA-C01J
 with sigma of 0.04
 C00W-C01U \\sim C0AA-C01U
 with sigma of 0.04
 C00W-C5 \\sim C0AA-C5
 with sigma of 0.04
 C00Y-C01C \\sim C1AA-C01C
 with sigma of 0.04
 C00Y-C01K \\sim C1AA-C01L
 with sigma of 0.04
 C00Y-C01Q \\sim C1AA-C01Q
 with sigma of 0.04
 C00Y-C10 \\sim C1AA-C10
 with sigma of 0.04
 O00A-C01J \\sim O00A-C3AA
 with sigma of 0.02
 C01K-C01J \\sim C01K-C3AA
 with sigma of 0.02
 C01J-O01L \\sim C3AA-O01L
 with sigma of 0.02
 C01J-C01L \\sim C3AA-C01L
 with sigma of 0.02
 C01J-O01L \\sim C01J-O01M
 with sigma of 0.02
 O01L-C3AA \\sim O01M-C3AA
 with sigma of 0.02
 C013-C01G \\sim C013-C4AA
 with sigma of 0.02
 C013-C01P \\sim C013-C5AA
 with sigma of 0.02
 C015-C01I \\sim C015-C7AA
 with sigma of 0.02
 C015-C01S \\sim C015-C6AA
 with sigma of 0.02
 C01G-C01I \\sim C4AA-C7AA
 with sigma of 0.02
 C01P-C01S \\sim C5AA-C6AA
 with sigma of 0.02
 C013-C01I \\sim C013-C7AA
 with sigma of 0.04
 C013-C01S \\sim C013-C6AA
 with sigma of 0.04
 C015-C01G \\sim C015-C4AA
 with sigma of 0.04
 C015-C01P \\sim C015-C5AA
 with sigma of 0.04
 N00I-C2 \\sim N00I-C2A
 with sigma of 0.02
 C2A-N00I \\sim N00I-C2
 with sigma of 0.02
 O18-N00I \\sim N00I-O2
 with sigma of 0.02
 C2-O18 \\sim C2A-O2
 with sigma of 0.02
3. Rigid bond restraints
 N00I, C2A, O2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 N00I, C2, O18
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N00I \\sim C2A \\sim O2: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N00I \\sim C2 \\sim O18: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(N00I) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(O18) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.05
5. Rigid body (RIGU) restrains
 N00I, C2A, O2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N00I, C2, O18
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
6. Others
 Sof(C4AA)=Sof(H4AA)=Sof(C5AA)=Sof(H5AA)=Sof(C6AA)=Sof(H6AA)=Sof(C7AA)=
 Sof(H7AA)=1-FVAR(1)
 Sof(C01G)=Sof(H01G)=Sof(C01I)=Sof(H01I)=Sof(C01P)=Sof(H01P)=Sof(C01S)=
 Sof(H01S)=FVAR(1)
 Fixed Sof: H00I(0.4) H00A(0.6) C00W(0.5) H00W(0.5) C01K(0.5) C5(0.5) H5(0.5)
 C10(0.5) H10(0.5) C01D(0.5) C00Y(0.5) H00Y(0.5) C01J(0.5) O01L(0.5) C01M(0.5)
 H01M(0.5) C01Q(0.5) H01Q(0.5) C2AA(0.5) C1AA(0.5) H1AA(0.5) C0AA(0.5)
 H0AA(0.5) C01L(0.5) C01U(0.5) H01U(0.5) C01R(0.5) H01R(0.5) C01V(0.5)
 H01V(0.5) C01W(0.5) H01W(0.5) C01X(0.5) H01X(0.5) C01Y(0.5) H01Y(0.5)
 C01Z(0.5) H01Z(0.5) C20(0.5) H20(0.5) C3AA(0.5) O01M(0.5) C2(0.4) H2A(0.4)
 H2B(0.4) C2A(0.6) H2AA(0.6) H2AB(0.6) O2(0.6) H2(0.6) O18(0.4) H18(0.4)
7.a Riding coordinates:
 O01B(H01B), O18(H18)
7.b Secondary CH2 refined with riding coordinates:
 C01E(H01A,H01C), C2(H2A,H2B), C2A(H2AA,H2AB)
7.c Aromatic/amide H refined with riding coordinates:
 N00I(H00I), N00I(H00A), N00N(H00N), C00S(H00S), C00T(H00T), C00W(H00W),
 C5(H5), C10(H10), C00Y(H00Y), C014(H014), C016(H016), C017(H017), C019(H019),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01M(H01M), C01P(H01P),
 C01Q(H01Q), C1AA(H1AA), C0AA(H0AA), C01U(H01U), C01R(H01R), C01S(H01S),
 C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C20(H20),
 C4AA(H4AA), C5AA(H5AA), C6AA(H6AA), C7AA(H7AA)
7.d Fitted hexagon refined as free rotating group:
 C00W(C01K,C5,C10,C01D,C00Y), C01Q(C2AA,C1AA,C0AA,C01L,C01U)
7.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.750000 0.55547(2) 0.750000 0.04389(15) Uani 1 2 d S T P . .
Zn02 Zn 0.250000 0.750000 0.93687(2) 0.04699(16) Uani 1 2 d S T P . .
Zn03 Zn 0.56135(2) 0.71670(2) 0.70158(2) 0.04743(14) Uani 1 1 d . . . . .
Zn04 Zn 0.44349(2) 0.70036(2) 0.78240(2) 0.04872(14) Uani 1 1 d . . . . .
O005 O 0.50272(14) 0.750000 0.750000 0.0477(6) Uani 1 2 d S T P . .
O006 O 0.28642(12) 0.47193(9) 0.31200(8) 0.0566(5) Uani 1 1 d . . . . .
O007 O 0.71844(12) 0.31581(9) 1.03611(9) 0.0586(5) Uani 1 1 d . . . . .
O008 O 0.49225(12) 0.64734(10) 0.81744(10) 0.0660(6) Uani 1 1 d . . . . .
N009 N 0.68246(12) 0.60773(10) 0.77202(9) 0.0477(5) Uani 1 1 d . . . . .
O00A O 0.51662(13) 0.68969(11) 0.64334(10) 0.0718(7) Uani 1 1 d D . . . .
N00B N 0.38599(13) 0.74696(9) 0.82327(11) 0.0517(6) Uani 1 1 d . . . . .
N00C N 0.61565(12) 0.67217(11) 0.74681(9) 0.0501(6) Uani 1 1 d . . . . .
N00D N 0.31775(12) 0.77190(10) 0.88560(10) 0.0506(6) Uani 1 1 d . . . . .
N00E N 0.62176(13) 0.72592(11) 0.82348(10) 0.0536(6) Uani 1 1 d . . . . .
O00F O 0.39969(14) 0.62158(11) 0.84819(12) 0.0802(8) Uani 1 1 d . . . . .
N00G N 0.38882(15) 0.82812(10) 0.77490(12) 0.0594(7) Uani 1 1 d . . . . .
N00H N 0.69079(15) 0.69099(12) 0.88802(10) 0.0621(7) Uani 1 1 d . . . . .
N00I N 0.74507(15) 0.61262(13) 0.87938(11) 0.0644(7) Uani 1 1 d D U . . .
H00I H 0.749506 0.584243 0.862126 0.077 Uiso 0.4 1 calc R . . A 1
H00A H 0.757863 0.587552 0.860025 0.077 Uiso 0.6 1 calc R . . B 2
O00J O 0.22419(15) 0.54088(13) 0.31076(11) 0.0821(8) Uani 1 1 d . . . . .
O00K O 0.66772(18) 0.26236(11) 0.98475(14) 0.0966(11) Uani 1 1 d . . . . .
C00L C 0.63705(14) 0.68353(13) 0.79476(11) 0.0477(6) Uani 1 1 d . . . . .
N00M N 0.32361(18) 0.89573(12) 0.81156(14) 0.0771(9) Uani 1 1 d . . . . .
N00N N 0.26434(17) 0.88554(11) 0.88539(14) 0.0723(9) Uani 1 1 d . . . . .
H00N H 0.251862 0.865910 0.910149 0.087 Uiso 1 1 calc R . . . .
C00O C 0.67856(15) 0.64470(12) 0.81057(11) 0.0480(6) Uani 1 1 d . . . . .
C00P C 0.32667(15) 0.81357(12) 0.85242(13) 0.0513(7) Uani 1 1 d . . . . .
C00Q C 0.36886(15) 0.79755(11) 0.81444(13) 0.0519(7) Uani 1 1 d . . . . .
C00R C 0.70572(16) 0.64918(13) 0.85978(11) 0.0540(7) Uani 1 1 d . . . . .
C00S C 0.64385(15) 0.62679(13) 0.73525(12) 0.0499(7) Uani 1 1 d . . . . .
H00S H 0.637319 0.609738 0.704267 0.060 Uiso 1 1 calc R . . . .
C00T C 0.35381(15) 0.73427(12) 0.86588(13) 0.0516(7) Uani 1 1 d . . . . .
H00T H 0.356561 0.701284 0.880640 0.062 Uiso 1 1 calc R . . . .
C00U C 0.67899(19) 0.30697(13) 0.99966(15) 0.0634(9) Uani 1 1 d . . . . .
C00V C 0.30392(18) 0.86521(13) 0.85046(15) 0.0630(9) Uani 1 1 d . . . . .
C00W C 0.4380(3) 0.6527(3) 0.5675(3) 0.079(4) Uani 0.5 1 d D . . C 1
H00W H 0.420375 0.676617 0.590257 0.095 Uiso 0.5 1 calc R . . C 1
C01K C 0.5008(3) 0.6365(2) 0.5735(2) 0.0651(19) Uani 0.5 1 d DG . . C 1
C5 C 0.5271(3) 0.6008(3) 0.5395(3) 0.100(3) Uani 0.5 1 d DG . . C 1
H5 H 0.569126 0.589918 0.543512 0.120 Uiso 0.5 1 calc R . . C 1
C10 C 0.4906(4) 0.5813(3) 0.4994(3) 0.112(4) Uani 0.5 1 d DG . . C 1
H10 H 0.508230 0.557416 0.476581 0.134 Uiso 0.5 1 calc R . . C 1
C01D C 0.4278(3) 0.5975(3) 0.4933(3) 0.087(3) Uani 0.5 1 d DG . . C 1
C00Y C 0.4015(3) 0.6333(4) 0.5274(3) 0.080(4) Uani 0.5 1 d DG . . C 1
H00Y H 0.359477 0.644114 0.523325 0.096 Uiso 0.5 1 calc R . . C 1
C00X C 0.45844(19) 0.61668(15) 0.84402(15) 0.0637(9) Uani 1 1 d . . . . .
C00Z C 0.26869(18) 0.51621(15) 0.32909(13) 0.0618(8) Uani 1 1 d . . . . .
C010 C 0.58579(19) 0.44036(15) 0.93562(15) 0.0678(10) Uani 1 1 d . . . . .
C011 C 0.64608(18) 0.35347(14) 0.97756(14) 0.0626(8) Uani 1 1 d . . . . .
C012 C 0.3053(2) 0.53529(14) 0.37485(14) 0.0666(9) Uani 1 1 d . . . . .
C013 C 0.49191(19) 0.57230(14) 0.86893(14) 0.0642(9) Uani 1 1 d D . . . .
C014 C 0.65085(19) 0.72630(15) 0.86886(12) 0.0626(9) Uani 1 1 d . . . . .
H014 H 0.642112 0.754847 0.889734 0.075 Uiso 1 1 calc R . . . .
C015 C 0.55367(18) 0.48692(16) 0.91317(15) 0.0682(9) Uani 1 1 d D . . . .
C016 C 0.3636(2) 0.87627(14) 0.77670(17) 0.0731(11) Uani 1 1 d . . . . .
H016 H 0.375417 0.898821 0.750465 0.088 Uiso 1 1 calc R . . . .
C017 C 0.3576(2) 0.50963(15) 0.39245(15) 0.0727(10) Uani 1 1 d . . . . .
H017 H 0.371215 0.479469 0.375884 0.087 Uiso 1 1 calc R . . . .
C019 C 0.3907(2) 0.52749(17) 0.43430(17) 0.0835(13) Uani 1 1 d . . . . .
H019 H 0.425871 0.508777 0.445902 0.100 Uiso 1 1 calc R . . . .
O01B O 0.2012(3) 0.9489(2) 0.8466(3) 0.171(2) Uani 1 1 d . . . . .
H01B H 0.172338 0.927317 0.847635 0.256 Uiso 1 1 d R . . . .
C01C C 0.3731(3) 0.57217(19) 0.45930(19) 0.1015(18) Uani 1 1 d D . . . .
C01E C 0.2418(4) 0.93813(19) 0.8836(3) 0.112(2) Uani 1 1 d . . . . .
H01A H 0.221531 0.946075 0.916075 0.135 Uiso 1 1 calc R . . . .
H01C H 0.278287 0.961150 0.880183 0.135 Uiso 1 1 calc R . . . .
C01F C 0.2841(3) 0.5793(2) 0.4011(2) 0.113(2) Uani 1 1 d . . . . .
H01F H 0.246992 0.596244 0.390931 0.136 Uiso 1 1 calc R . . . .
C01G C 0.5505(4) 0.5550(4) 0.8497(4) 0.064(2) Uani 0.567(15) 1 d D . . D 1
H01G H 0.569209 0.572031 0.822051 0.076 Uiso 0.567(15) 1 calc R . . D 1
C01H C 0.3181(3) 0.5975(2) 0.4418(3) 0.139(3) Uani 1 1 d . . . . .
H01H H 0.304393 0.627573 0.458372 0.167 Uiso 1 1 calc R . . . .
C01I C 0.5806(4) 0.5125(4) 0.8717(4) 0.064(2) Uani 0.567(15) 1 d D . . D 1
H01I H 0.619297 0.500889 0.858560 0.077 Uiso 0.567(15) 1 calc R . . D 1
C01J C 0.5106(4) 0.6424(3) 0.6386(3) 0.0567(16) Uani 0.5 1 d D . . C 2
O01L O 0.5290(3) 0.6113(2) 0.6713(2) 0.0831(17) Uani 0.5 1 d D . . C 2
C01M C 0.6400(4) 0.4474(3) 0.9639(4) 0.0675(19) Uani 0.5 1 d . . . E 2
H01M H 0.656283 0.480752 0.968978 0.081 Uiso 0.5 1 calc R . . E 2
C01P C 0.4699(5) 0.5494(5) 0.9134(5) 0.091(4) Uani 0.567(15) 1 d D . . D 1
H01P H 0.433148 0.562568 0.928575 0.109 Uiso 0.567(15) 1 calc R . . D 1
C01Q C 0.4290(3) 0.55217(14) 0.54348(18) 0.0627(18) Uani 0.5 1 d D . . C 2
H01Q H 0.424235 0.516492 0.537926 0.075 Uiso 0.5 1 calc R . . C 2
C2AA C 0.4006(2) 0.58771(19) 0.51030(16) 0.0486(16) Uani 0.5 1 d DG . . C 2
C1AA C 0.4077(3) 0.64103(17) 0.5186(2) 0.050(2) Uani 0.5 1 d DG . . C 2
H1AA H 0.388703 0.664813 0.496406 0.061 Uiso 0.5 1 calc R . . C 2
C0AA C 0.4430(3) 0.65882(13) 0.5601(2) 0.046(2) Uani 0.5 1 d DG . . C 2
H0AA H 0.447759 0.694501 0.565614 0.055 Uiso 0.5 1 calc R . . C 2
C01L C 0.4714(2) 0.62328(17) 0.59324(17) 0.0502(14) Uani 0.5 1 d DG . . C 2
C01U C 0.4643(3) 0.56996(16) 0.58494(16) 0.0644(18) Uani 0.5 1 d DG . . C 2
H01U H 0.483292 0.546181 0.607135 0.077 Uiso 0.5 1 calc R . . C 2
C01R C 0.6707(4) 0.4041(3) 0.9849(3) 0.0636(18) Uani 0.5 1 d . . . E 2
H01R H 0.707723 0.408671 1.003965 0.076 Uiso 0.5 1 calc R . . E 2
C01S C 0.4998(5) 0.5088(5) 0.9354(4) 0.092(4) Uani 0.567(15) 1 d D . . D 1
H01S H 0.484207 0.495239 0.965941 0.111 Uiso 0.567(15) 1 calc R . . D 1
C01V C 0.6304(5) 0.3542(3) 0.9254(3) 0.073(2) Uani 0.5 1 d . . . E 1
H01V H 0.639634 0.325542 0.904857 0.088 Uiso 0.5 1 calc R . . E 1
C01W C 0.5617(5) 0.3912(4) 0.9287(5) 0.097(4) Uani 0.5 1 d . . . E 2
H01W H 0.525056 0.386611 0.909126 0.117 Uiso 0.5 1 calc R . . E 2
C01X C 0.5999(7) 0.4358(4) 0.9857(4) 0.094(3) Uani 0.5 1 d . . . E 1
H01X H 0.587851 0.462508 1.007848 0.113 Uiso 0.5 1 calc R . . E 1
C01Y C 0.6316(6) 0.3929(4) 1.0054(4) 0.084(3) Uani 0.5 1 d . . . E 1
H01Y H 0.642784 0.392698 1.039801 0.101 Uiso 0.5 1 calc R . . E 1
C01Z C 0.6011(5) 0.3978(3) 0.9046(3) 0.072(2) Uani 0.5 1 d . . . E 1
H01Z H 0.591669 0.398648 0.869862 0.086 Uiso 0.5 1 calc R . . E 1
C20 C 0.5913(6) 0.3480(4) 0.9505(5) 0.090(3) Uani 0.5 1 d . . . E 2
H20 H 0.573292 0.315053 0.946561 0.108 Uiso 0.5 1 calc R . . E 2
C3AA C 0.5383(4) 0.6564(3) 0.6178(3) 0.0649(18) Uani 0.5 1 d D . . C 1
O01M O 0.5971(3) 0.6456(3) 0.6220(2) 0.0834(17) Uani 0.5 1 d D . . C 1
C4AA C 0.5547(4) 0.5712(4) 0.8743(6) 0.068(3) Uani 0.433(15) 1 d D . . D 2
H4AA H 0.578605 0.599510 0.862905 0.081 Uiso 0.433(15) 1 calc R . . D 2
C5AA C 0.4558(4) 0.5280(4) 0.8856(5) 0.065(3) Uani 0.433(15) 1 d D . . D 2
H5AA H 0.411665 0.527868 0.882554 0.078 Uiso 0.433(15) 1 calc R . . D 2
C6AA C 0.4864(4) 0.4859(4) 0.9061(5) 0.065(3) Uani 0.433(15) 1 d D . . D 2
H6AA H 0.463255 0.456449 0.915420 0.079 Uiso 0.433(15) 1 calc R . . D 2
C7AA C 0.5858(5) 0.5293(4) 0.8964(7) 0.070(3) Uani 0.433(15) 1 d D . . D 2
H7AA H 0.629958 0.530323 0.899738 0.084 Uiso 0.433(15) 1 calc R . . D 2
C2 C 0.7809(9) 0.6167(11) 0.9273(5) 0.086(4) Uani 0.4 1 d D U . F 1
H2A H 0.789891 0.652853 0.935675 0.103 Uiso 0.4 1 calc R . . F 1
H2B H 0.820739 0.597516 0.925318 0.103 Uiso 0.4 1 calc R . . F 1
C2A C 0.7660(6) 0.6143(7) 0.9311(3) 0.082(3) Uani 0.6 1 d D U . F 2
H2AA H 0.777957 0.579544 0.942416 0.098 Uiso 0.6 1 calc R . . F 2
H2AB H 0.732000 0.626937 0.952952 0.098 Uiso 0.6 1 calc R . . F 2
O2 O 0.8197(5) 0.6486(3) 0.9339(4) 0.168(4) Uani 0.6 1 d D U . F 2
H2 H 0.825407 0.662356 0.905955 0.253 Uiso 0.6 1 calc GR . . F 2
O18 O 0.7372(8) 0.5930(10) 0.9650(4) 0.215(8) Uani 0.4 1 d D U . F 1
H18 H 0.757402 0.574001 0.984401 0.323 Uiso 0.4 1 d R . . F 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O006 1.924(2) 5_666 ?
Zn01 O006 1.924(2) 7_666 ?
Zn01 N009 2.031(3) 3_656 ?
Zn01 N009 2.031(3) . ?
Zn02 O007 1.943(2) 6_567 ?
Zn02 O007 1.943(2) 5_667 ?
Zn02 N00D 2.032(3) . ?
Zn02 N00D 2.032(3) 2_565 ?
Zn03 Zn03 3.0511(8) 4_566 ?
Zn03 O005 1.9593(19) . ?
Zn03 O00A 1.917(2) . ?
Zn03 N00C 1.998(3) . ?
Zn03 N00E 2.047(3) 4_566 ?
Zn04 Zn04 3.0537(8) 4_566 ?
Zn04 O005 1.9683(19) . ?
Zn04 O008 1.930(2) . ?
Zn04 N00B 2.004(3) . ?
Zn04 N00G 2.022(3) 4_566 ?
O006 C00Z 1.274(4) . ?
O007 C00U 1.282(5) . ?
O008 C00X 1.265(5) . ?
N009 C00O 1.385(4) . ?
N009 C00S 1.348(4) . ?
O00A C01J 1.224(8) . ?
O00A C3AA 1.174(8) . ?
N00B C00Q 1.363(4) . ?
N00B C00T 1.342(4) . ?
N00C C00L 1.362(4) . ?
N00C C00S 1.338(4) . ?
N00D C00P 1.387(4) . ?
N00D C00T 1.329(4) . ?
N00E C00L 1.358(4) . ?
N00E C014 1.334(4) . ?
O00F C00X 1.243(5) . ?
N00G C00Q 1.362(4) . ?
N00G C016 1.342(4) . ?
N00H C00R 1.337(4) . ?
N00H C014 1.330(5) . ?
N00I C00R 1.349(4) . ?
N00I C2 1.463(12) . ?
N00I C2A 1.421(8) . ?
O00J C00Z 1.224(5) . ?
O00K C00U 1.230(5) . ?
C00L C00O 1.384(4) . ?
N00M C00V 1.347(5) . ?
N00M C016 1.335(5) . ?
N00N C00V 1.339(5) . ?
N00N C01E 1.428(5) . ?
C00O C00R 1.411(4) . ?
C00P C00Q 1.391(5) . ?
C00P C00V 1.406(4) . ?
C00U C011 1.492(5) . ?
C00W C01K 1.3900 . ?
C00W C00Y 1.3900 . ?
C01K C5 1.3900 . ?
C01K C3AA 1.490(9) . ?
C5 C10 1.3900 . ?
C10 C01D 1.3900 . ?
C01D C00Y 1.3900 . ?
C01D C01C 1.590(6) . ?
C00X C013 1.486(5) . ?
C00Z C012 1.503(5) . ?
C010 C015 1.489(5) . ?
C010 C01M 1.367(9) . ?
C010 C01W 1.368(10) . ?
C010 C01X 1.347(10) . ?
C010 C01Z 1.396(9) . ?
C011 C01R 1.407(9) . ?
C011 C01V 1.402(9) . ?
C011 C01Y 1.280(9) . ?
C011 C20 1.356(10) . ?
C012 C017 1.358(5) . ?
C012 C01F 1.393(6) . ?
C013 C01G 1.400(8) . ?
C013 C01P 1.380(8) . ?
C013 C4AA 1.325(10) . ?
C013 C5AA 1.432(9) . ?
C015 C01I 1.386(8) . ?
C015 C01S 1.389(8) . ?
C015 C6AA 1.423(9) . ?
C015 C7AA 1.351(10) . ?
C017 C019 1.374(5) . ?
C019 C01C 1.368(6) . ?
O01B C01E 1.317(9) . ?
C01C C01H 1.400(7) . ?
C01C C2AA 1.506(5) . ?
C01F C01H 1.361(6) . ?
C01G C01I 1.384(9) . ?
C01J O01L 1.229(9) . ?
C01J C01L 1.523(7) . ?
C01M C01R 1.395(10) . ?
C01P C01S 1.343(10) . ?
C01Q C2AA 1.3900 . ?
C01Q C01U 1.3900 . ?
C2AA C1AA 1.3900 . ?
C1AA C0AA 1.3900 . ?
C0AA C01L 1.3900 . ?
C01L C01U 1.3900 . ?
C01V C01Z 1.383(11) . ?
C01W C20 1.390(12) . ?
C01X C01Y 1.384(11) . ?
C3AA O01M 1.269(10) . ?
C4AA C7AA 1.381(11) . ?
C5AA C6AA 1.361(10) . ?
C2 O18 1.477(19) . ?
C2A O2 1.429(15) . ?

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
O006 Zn01 O006 137.23(14) 5_666 7_666 ?
O006 Zn01 N009 106.15(10) 5_666 3_656 ?
O006 Zn01 N009 101.65(10) 5_666 . ?
O006 Zn01 N009 106.15(10) 7_666 . ?
O006 Zn01 N009 101.65(10) 7_666 3_656 ?
N009 Zn01 N009 97.63(15) . 3_656 ?
O007 Zn02 O007 137.38(14) 6_567 5_667 ?
O007 Zn02 N00D 103.80(10) 6_567 . ?
O007 Zn02 N00D 103.93(10) 5_667 . ?
O007 Zn02 N00D 103.81(10) 5_667 2_565 ?
O007 Zn02 N00D 103.93(10) 6_567 2_565 ?
N00D Zn02 N00D 97.48(15) . 2_565 ?
O005 Zn03 Zn03 38.86(7) . 4_566 ?
O005 Zn03 N00C 102.93(8) . . ?
O005 Zn03 N00E 106.43(9) . 4_566 ?
O00A Zn03 Zn03 149.32(8) . 4_566 ?
O00A Zn03 O005 111.26(11) . . ?
O00A Zn03 N00C 122.87(11) . . ?
O00A Zn03 N00E 107.91(12) . 4_566 ?
N00C Zn03 Zn03 80.11(7) . 4_566 ?
N00C Zn03 N00E 104.24(11) . 4_566 ?
N00E Zn03 Zn03 82.21(7) 4_566 4_566 ?
O005 Zn04 Zn04 39.13(7) . 4_566 ?
O005 Zn04 N00B 102.98(8) . . ?
O005 Zn04 N00G 105.78(9) . 4_566 ?
O008 Zn04 Zn04 148.02(8) . 4_566 ?
O008 Zn04 O005 108.89(10) . . ?
O008 Zn04 N00B 118.96(11) . . ?
O008 Zn04 N00G 113.46(11) . 4_566 ?
N00B Zn04 Zn04 78.48(7) . 4_566 ?
N00B Zn04 N00G 105.56(12) . 4_566 ?
N00G Zn04 Zn04 83.65(8) 4_566 4_566 ?
Zn03 O005 Zn03 102.27(14) 4_566 . ?
Zn03 O005 Zn04 113.516(17) . 4_566 ?
Zn03 O005 Zn04 113.138(17) 4_566 4_566 ?
Zn03 O005 Zn04 113.518(17) 4_566 . ?
Zn03 O005 Zn04 113.138(17) . . ?
Zn04 O005 Zn04 101.74(13) 4_566 . ?
C00Z O006 Zn01 120.3(2) . 5_666 ?
C00U O007 Zn02 109.7(2) . 5_667 ?
C00X O008 Zn04 113.6(2) . . ?
C00O N009 Zn01 134.2(2) . . ?
C00S N009 Zn01 117.08(19) . . ?
C00S N009 C00O 103.6(3) . . ?
C01J O00A Zn03 119.2(4) . . ?
C3AA O00A Zn03 121.6(4) . . ?
C00Q N00B Zn04 129.3(2) . . ?
C00T N00B Zn04 126.9(2) . . ?
C00T N00B C00Q 103.8(3) . . ?
C00L N00C Zn03 127.6(2) . . ?
C00S N00C Zn03 127.8(2) . . ?
C00S N00C C00L 104.3(3) . . ?
C00P N00D Zn02 135.9(2) . . ?
C00T N00D Zn02 117.0(2) . . ?
C00T N00D C00P 103.8(3) . . ?
C00L N00E Zn03 122.9(2) . 4_566 ?
C014 N00E Zn03 124.2(2) . 4_566 ?
C014 N00E C00L 112.9(3) . . ?
C00Q N00G Zn04 121.9(2) . 4_566 ?
C016 N00G Zn04 125.5(3) . 4_566 ?
C016 N00G C00Q 112.3(3) . . ?
C014 N00H C00R 118.9(3) . . ?
C00R N00I C2 126.1(12) . . ?
C00R N00I C2A 122.0(7) . . ?
N00C C00L C00O 109.2(3) . . ?
N00E C00L N00C 127.0(3) . . ?
N00E C00L C00O 123.9(3) . . ?
C016 N00M C00V 119.4(3) . . ?
C00V N00N C01E 123.4(4) . . ?
N009 C00O C00R 134.0(3) . . ?
C00L C00O N009 108.1(3) . . ?
C00L C00O C00R 117.9(3) . . ?
N00D C00P C00Q 107.8(3) . . ?
N00D C00P C00V 134.4(3) . . ?
C00Q C00P C00V 117.8(3) . . ?
N00B C00Q C00P 109.1(3) . . ?
N00G C00Q N00B 126.4(3) . . ?
N00G C00Q C00P 124.6(3) . . ?
N00H C00R N00I 119.3(3) . . ?
N00H C00R C00O 118.3(3) . . ?
N00I C00R C00O 122.5(3) . . ?
N00C C00S N009 114.8(3) . . ?
N00D C00T N00B 115.6(3) . . ?
O007 C00U C011 116.4(3) . . ?
O00K C00U O007 121.6(3) . . ?
O00K C00U C011 121.9(4) . . ?
N00M C00V C00P 118.0(3) . . ?
N00N C00V N00M 118.6(3) . . ?
N00N C00V C00P 123.4(3) . . ?
C01K C00W C00Y 120.0 . . ?
C00W C01K C3AA 119.1(5) . . ?
C5 C01K C00W 120.0 . . ?
C5 C01K C3AA 120.9(5) . . ?
C10 C5 C01K 120.0 . . ?
C5 C10 C01D 120.0 . . ?
C10 C01D C01C 128.7(5) . . ?
C00Y C01D C10 120.0 . . ?
C00Y C01D C01C 109.9(5) . . ?
C01D C00Y C00W 120.0 . . ?
O008 C00X C013 116.8(3) . . ?
O00F C00X O008 122.7(3) . . ?
O00F C00X C013 120.5(4) . . ?
O006 C00Z C012 114.8(3) . . ?
O00J C00Z O006 123.0(3) . . ?
O00J C00Z C012 122.2(3) . . ?
C01M C010 C015 118.9(5) . . ?
C01M C010 C01W 120.0(5) . . ?
C01W C010 C015 121.1(5) . . ?
C01X C010 C015 123.4(5) . . ?
C01X C010 C01Z 116.5(5) . . ?
C01Z C010 C015 120.1(5) . . ?
C01R C011 C00U 120.8(4) . . ?
C01V C011 C00U 119.7(5) . . ?
C01Y C011 C00U 121.2(5) . . ?
C01Y C011 C01V 119.0(6) . . ?
C20 C011 C00U 120.8(5) . . ?
C20 C011 C01R 118.5(6) . . ?
C017 C012 C00Z 121.7(3) . . ?
C017 C012 C01F 118.8(4) . . ?
C01F C012 C00Z 119.5(4) . . ?
C01G C013 C00X 120.0(4) . . ?
C01P C013 C00X 122.4(4) . . ?
C01P C013 C01G 117.5(5) . . ?
C4AA C013 C00X 122.2(5) . . ?
C4AA C013 C5AA 118.4(6) . . ?
C5AA C013 C00X 119.4(5) . . ?
N00H C014 N00E 128.1(3) . . ?
C01I C015 C010 120.1(4) . . ?
C01I C015 C01S 117.9(5) . . ?
C01S C015 C010 121.8(4) . . ?
C6AA C015 C010 119.0(5) . . ?
C7AA C015 C010 123.0(5) . . ?
C7AA C015 C6AA 117.8(6) . . ?
N00M C016 N00G 127.9(3) . . ?
C012 C017 C019 121.1(4) . . ?
C01C C019 C017 121.5(4) . . ?
C019 C01C C01D 114.5(5) . . ?
C019 C01C C01H 116.9(4) . . ?
C019 C01C C2AA 122.7(4) . . ?
C01H C01C C01D 126.0(5) . . ?
C01H C01C C2AA 118.9(4) . . ?
O01B C01E N00N 115.8(6) . . ?
C01H C01F C012 119.6(4) . . ?
C01I C01G C013 120.0(6) . . ?
C01F C01H C01C 121.9(4) . . ?
C01G C01I C015 120.7(6) . . ?
O00A C01J O01L 122.5(6) . . ?
O00A C01J C01L 116.9(6) . . ?
O01L C01J C01L 120.1(6) . . ?
C010 C01M C01R 119.5(7) . . ?
C01S C01P C013 122.2(6) . . ?
C2AA C01Q C01U 120.0 . . ?
C01Q C2AA C01C 122.9(3) . . ?
C1AA C2AA C01C 116.0(4) . . ?
C1AA C2AA C01Q 120.0 . . ?
C2AA C1AA C0AA 120.0 . . ?
C01L C0AA C1AA 120.0 . . ?
C0AA C01L C01J 120.4(4) . . ?
C0AA C01L C01U 120.0 . . ?
C01U C01L C01J 119.6(4) . . ?
C01L C01U C01Q 120.0 . . ?
C01M C01R C011 120.5(7) . . ?
C01P C01S C015 120.9(6) . . ?
C01Z C01V C011 119.8(7) . . ?
C010 C01W C20 120.8(8) . . ?
C010 C01X C01Y 122.3(8) . . ?
C011 C01Y C01X 122.0(8) . . ?
C01V C01Z C010 120.2(7) . . ?
C011 C20 C01W 120.7(8) . . ?
O00A C3AA C01K 119.1(7) . . ?
O00A C3AA O01M 119.0(7) . . ?
O01M C3AA C01K 120.4(7) . . ?
C013 C4AA C7AA 122.0(8) . . ?
C6AA C5AA C013 119.8(7) . . ?
C5AA C6AA C015 120.2(7) . . ?
C015 C7AA C4AA 121.6(9) . . ?
N00I C2 O18 102.9(11) . . ?
N00I C2A O2 108.1(9) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.820 -0.250 0.250 3209.3 1107.8 ?
2 -0.282 0.250 0.750 3209.3 1106.4 ?
3 0.250 0.750 0.750 44.4 0.0 ?
4 0.250 0.250 0.250 29.1 0.0 ?
5 0.750 0.250 0.250 44.4 0.0 ?
6 0.750 0.750 0.750 29.1 0.0 ?

_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 1.077
_oxdiff_exptl_absorpt_empirical_full_min 0.877
####################################################################### 
# 
# 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_hcho@jnu-100
_database_code_depnum_ccdc_archive 'CCDC 1996162'
loop_
_audit_author_name
_audit_author_address
'Yu-Bai wei' 'JINAN UNIVERSITY'
_audit_update_record             
;
2020-09-20 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-06-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C320 H252 N112 O84 Zn24)'
_chemical_formula_sum            'C80 H63 N28 O21 Zn6'
_chemical_formula_weight         2144.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           126
_space_group_name_H-M_alt        'P 4/n n c'
_space_group_name_Hall           '-P 4a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'

_cell_length_a                   25.8586(3)
_cell_length_b                   25.8586(3)
_cell_length_c                   21.0509(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14076.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9228
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      70.7050
_cell_measurement_theta_min      4.3260
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.741
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4348
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36634
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.816
_diffrn_reflns_theta_min         4.362
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00  54.00   0.50    1.50    --    0.00  69.00 -91.00   50
  2  ω     21.00  96.00   0.50   12.00    --  102.90 -51.00 -60.00  150
  3  ω    163.00 190.00   0.50   12.00    --  102.90  69.00 -91.00   54
  4  ω    -33.00  39.00   0.50    1.50    --    0.00  82.00 120.00  144
  5  ω    126.00 192.00   0.50   12.00    --  102.90  82.00 -30.00  132
  6  ω     82.00 191.00   0.50   12.00    --  102.90  38.00  60.00  218
;
_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      -0.0432289000
_diffrn_orient_matrix_UB_12      0.0189079000
_diffrn_orient_matrix_UB_13      -0.0446841000
_diffrn_orient_matrix_UB_21      -0.0176137000
_diffrn_orient_matrix_UB_22      -0.0562986000
_diffrn_orient_matrix_UB_23      -0.0101727000
_diffrn_orient_matrix_UB_31      -0.0370527000
_diffrn_orient_matrix_UB_32      0.0048336000
_diffrn_orient_matrix_UB_33      0.0570100000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5129
_reflns_number_total             7156
_reflns_odcompleteness_completeness 99.71
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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         0.729
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7156
_refine_ls_number_restraints     450
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      1.012
_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)+(0.1673P)²+4.5330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2204
_refine_ls_wR_factor_ref         0.2500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C00U-N12
 1.4 with sigma of 0.02
 N27-C2
 1.4 with sigma of 0.01
 C1A-N00C = N00C-C1
 1.5 with sigma of 0.02
 C11A-N0AA
 1.4 with sigma of 0.02
 Zn02-O007 \\sim Zn02-O0
 with sigma of 0.02
 O007-C00H \\sim O0-C2AA
 with sigma of 0.02
 O00G-C00H \\sim O00H-C2AA
 with sigma of 0.02
 C00H-C00M \\sim C2AA-C00M
 with sigma of 0.02
 C00H-C8 \\sim C2AA-C8
 with sigma of 0.02
 Zn02-C00H \\sim Zn02-C2AA
 with sigma of 0.04
 O007-O00G \\sim O0-O00H
 with sigma of 0.04
 O007-C00M \\sim O0-C00M
 with sigma of 0.04
 O007-C8 \\sim O0-C8
 with sigma of 0.04
 O00G-C00M \\sim O00H-C00M
 with sigma of 0.04
 O00G-C8 \\sim O00H-C8
 with sigma of 0.04
 O004-C00I \\sim O1-C00J
 with sigma of 0.02
 C00I-C00N \\sim C00J-C00N
 with sigma of 0.02
 C00I-O00P \\sim C00J-O00Q
 with sigma of 0.02
 O004-C00N \\sim O1-C00N
 with sigma of 0.04
 O004-O00P \\sim O1-O00Q
 with sigma of 0.04
 C00N-O00P \\sim C00N-O00Q
 with sigma of 0.04
 C2-C5 \\sim C5-C6 \\sim C6-C7 \\sim C7-C8 \\sim C8-C9 \\sim C9-C2
 with sigma of 0.02
 C2-C8 \\sim C2-C8 \\sim C7-C5 \\sim C7-C9 \\sim C9-C5 \\sim C8-C6
 with sigma of 0.04
 C11-C2 \\sim C00U-C6
 with sigma of 0.02
 C9-N27 \\sim N27-C5
 with sigma of 0.02
 N00C-C1 \\sim N00C-C1A
 with sigma of 0.02
 C00I-C00N \\sim C00I-C0AA
 with sigma of 0.02
 C00L-C00U \\sim C1AA-C00V
 with sigma of 0.02
 C00L-C11 \\sim C1AA-C11A
 with sigma of 0.02
 C00L-C00Q \\sim C1AA-C00Q
 with sigma of 0.02
 C00U-C00S \\sim C00V-C00T
 with sigma of 0.02
 C00S-C00N \\sim C00T-C0AA
 with sigma of 0.02
 C00N-C15 \\sim C0AA-C15A
 with sigma of 0.02
 C15-C11 \\sim C15A-C11A
 with sigma of 0.02
 C00I-C00S \\sim C00I-C00T
 with sigma of 0.04
 C00I-C15 \\sim C00I-C15A
 with sigma of 0.04
 C00L-C00S \\sim C1AA-C00T
 with sigma of 0.04
 C00L-C15 \\sim C1AA-C15A
 with sigma of 0.04
 C00U-C00N \\sim C00V-C0AA
 with sigma of 0.04
 C00U-C11 \\sim C00V-C11A
 with sigma of 0.04
 C00U-C00Q \\sim C00V-C00Q
 with sigma of 0.04
 C00S-C15 \\sim C00T-C15A
 with sigma of 0.04
 C00N-C11 \\sim C0AA-C11A
 with sigma of 0.04
 C11-C00Q \\sim C11A-C00Q
 with sigma of 0.04
 C00I-C0AA \\sim C00J-C0AA
 with sigma of 0.02
 O004-C0AA \\sim O1-C0AA
 with sigma of 0.04
 O00P-C0AA \\sim O00Q-C0AA
 with sigma of 0.04
 C1-O2 \\sim C1A-O2
 with sigma of 0.02
 C1-O5 \\sim C1A-O5
 with sigma of 0.02
 O2-N00C \\sim N00C-O5
 with sigma of 0.02
 O5-C1 \\sim C1A-O2
 with sigma of 0.02
3. Restrained planarity
 C2, C5, C6, C7, C8, C9
 with sigma of 0.1
 C00L, C2, C5, C6
 with sigma of 0.001
 C2, C5, C6, C7, C8, C9, N27
 with sigma of 0.01
4. Rigid bond restraints
 N0AA, C15A, C11A, C0AA, C00V, C1AA, C00T
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C2 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
N0AA \\sim C11A \\sim C15A \\sim C0AA \\sim C00T \\sim C00V \\sim C1AA: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C2) = Uanis(N27)
6. Rigid body (RIGU) restrains
 C00H, C00O, C00R, C00Q, C4, C3, C00M, O007, O00G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O004, C00I, C00L, C00U, C00S, C00N, C15, C11, O00P
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00L, C00U, C00S, C00N, C15, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C5, C6, C7, C8, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00L, N12, C00U, C00N, C15, C11, C00S, O1, C00J, O00Q
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C5, C2, C6, C7, C8, C9, O00H, C2AA, O0, N27
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N2, C4, C00Q, C3, C00M, C00O, C00R, C00H, O00G, O007
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C11A, C1AA, C00V, C00T, C0AA, C15A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N0AA, C11A, C1AA, C00V, C00T, C0AA, C15A, C00I, O00P, O004
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C1A, O2, N00C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N00C, C1, O5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Sof(O00H)=Sof(C2AA)=Sof(O0)=1-FVAR(1)
 Sof(O007)=Sof(O00G)=Sof(C00H)=FVAR(1)
 Sof(C00J)=Sof(O00Q)=Sof(O1)=1-FVAR(2)
 Sof(O004)=Sof(C00I)=Sof(O00P)=FVAR(2)
 Sof(O5)=Sof(H5)=1-FVAR(3)
 Sof(O2)=Sof(H2)=FVAR(3)
 Fixed Sof: H00C(0.5) H00A(0.5) C00L(0.25) C00U(0.25) C00S(0.25) H00S(0.25)
 C00N(0.25) C15(0.25) C11(0.25) H11(0.25) C00O(0.75) H00O(0.75) C00R(0.75)
 H00R(0.75) C00Q(0.75) C4(0.75) C3(0.75) H3(0.75) C00M(0.75) N2(0.75) H2A(0.75)
 H2B(0.75) C11A(0.75) C1AA(0.75) C00V(0.75) H00V(0.75) C00T(0.75) H00T(0.75)
 C0AA(0.75) C15A(0.75) H15A(0.75) C1(0.5) H1A(0.5) H1B(0.5) C2(0.25) C5(0.25)
 C6(0.25) H6(0.25) C7(0.25) H7(0.25) C8(0.25) C9(0.25) H9(0.25) N0AA(0.75)
 H0AA(0.75) H0AB(0.75) N12(0.25) H12A(0.25) H12B(0.25) N27(0.25) H27A(0.25)
 H27B(0.25) C1A(0.5) H1AA(0.5) H1AB(0.5)
8.a Riding coordinates:
 O5(H5)
8.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C1A(H1AA,H1AB)
8.c Aromatic/amide H refined with riding coordinates:
 N00C(H00C), N00C(H00A), C00E(H00E), C00F(H00F), C00S(H00S), C11(H11),
 C00O(H00O), C00R(H00R), C3(H3), C00V(H00V), C00T(H00T), C15A(H15A), C6(H6),
 C7(H7), C9(H9)
8.d Fitted hexagon refined as free rotating group:
 C00L(C00U,C00S,C00N,C15,C11), C00O(C00R,C00Q,C4,C3,C00M), C11A(C1AA,C00V,C00T,
 C0AA,C15A)
8.e X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N0AA(H0AA,H0AB), N12(H12A,H12B), N27(H27A,H27B)
8.f Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.94273(3) 0.250000 0.250000 0.0727(3) Uani 1 2 d S T P . .
Zn02 Zn 0.78238(2) 0.20076(2) 0.05902(3) 0.0734(2) Uani 1 1 d D . . . .
O003 O 0.750000 0.250000 0.000000 0.0704(11) Uani 1 4 d S T P . .
O004 O 1.0294(3) -0.1898(3) -0.2185(8) 0.085(2) Uani 0.665(10) 1 d D U . A 2
N005 N 0.89078(13) 0.26975(11) 0.18222(15) 0.0738(8) Uani 1 1 d . . . . .
N006 N 0.82694(14) 0.24595(11) 0.11424(16) 0.0762(8) Uani 1 1 d . . . . .
O007 O 0.8131(3) 0.1468(2) 0.0081(4) 0.0828(19) Uani 0.642(8) 1 d D U . A 2
N008 N 0.77405(14) 0.32273(13) 0.12017(18) 0.0820(9) Uani 1 1 d . . . . .
C009 C 0.81595(18) 0.29382(13) 0.1365(2) 0.0740(9) Uani 1 1 d . . . . .
N00A N 0.80832(18) 0.38719(14) 0.1898(2) 0.1028(13) Uani 1 1 d . . . . .
C00B C 0.85368(17) 0.30909(14) 0.1779(2) 0.0767(9) Uani 1 1 d . . . . .
N00C N 0.88681(19) 0.37942(14) 0.2428(2) 0.1053(13) Uani 1 1 d D U . . .
H00C H 0.915795 0.363552 0.247378 0.126 Uiso 0.5 1 calc R . . B 1
H00A H 0.910787 0.359158 0.256255 0.126 Uiso 0.5 1 calc R . . C 2
C00D C 0.8505(2) 0.35894(15) 0.2048(2) 0.0870(11) Uani 1 1 d . . . . .
C00E C 0.87201(17) 0.23369(14) 0.14302(19) 0.0761(9) Uani 1 1 d . . . . .
H00E H 0.888784 0.202382 0.136043 0.091 Uiso 1 1 calc R . . . .
C00F C 0.7738(2) 0.36868(17) 0.1499(3) 0.1030(15) Uani 1 1 d . . . . .
H00F H 0.745809 0.390077 0.141221 0.124 Uiso 1 1 calc R . . . .
O00G O 0.8481(2) 0.1200(2) 0.0973(3) 0.105(2) Uani 0.642(8) 1 d D U . A 2
C00H C 0.8392(4) 0.1154(3) 0.0398(4) 0.087(2) Uani 0.642(8) 1 d D U . A 2
C00I C 0.9944(3) -0.1913(3) -0.1825(5) 0.095(2) Uani 0.665(10) 1 d D U . A 2
C00L C 0.9201(4) -0.0483(5) -0.1229(6) 0.133(11) Uani 0.25 1 d D U . A 1
C00U C 0.9705(4) -0.0649(6) -0.1127(8) 0.106(7) Uani 0.25 1 d DG U . A 1
C00S C 0.9899(4) -0.1066(6) -0.1468(9) 0.116(9) Uani 0.25 1 d DG U . A 1
H00S H 1.023683 -0.117802 -0.139984 0.140 Uiso 0.25 1 calc R . . A 1
C00N C 0.9590(4) -0.1317(5) -0.1912(8) 0.082(4) Uani 0.25 1 d DG U . A 1
C15 C 0.9086(4) -0.1150(6) -0.2014(9) 0.160(13) Uani 0.25 1 d DG U . A 1
C11 C 0.8891(4) -0.0733(7) -0.1673(8) 0.151(12) Uani 0.25 1 d DG U . A 1
H11 H 0.855380 -0.062115 -0.174093 0.182 Uiso 0.25 1 calc R . . A 1
C00O C 0.8492(3) 0.0637(2) -0.0602(3) 0.164(6) Uani 0.75 1 d . U . A 2
H00O H 0.829593 0.088508 -0.081361 0.196 Uiso 0.75 1 calc R . . A 2
C00R C 0.8679(4) 0.0210(3) -0.0930(2) 0.161(5) Uani 0.75 1 d G U . A 2
H00R H 0.860842 0.017168 -0.136069 0.193 Uiso 0.75 1 calc R . . A 2
C00Q C 0.8972(3) -0.0160(2) -0.0614(3) 0.138(3) Uani 0.75 1 d DG U . A 2
C4 C 0.9078(3) -0.0103(2) 0.0029(3) 0.159(4) Uani 0.75 1 d G U . A 2
C3 C 0.8891(3) 0.0325(2) 0.0357(2) 0.142(3) Uani 0.75 1 d G U . A 2
H3 H 0.896192 0.036310 0.078747 0.170 Uiso 0.75 1 calc R . . A 2
C00M C 0.8598(3) 0.06948(19) 0.0041(3) 0.105(2) Uani 0.75 1 d DG U . A 2
O00P O 0.9815(4) -0.2343(3) -0.1676(5) 0.170(4) Uani 0.665(10) 1 d D U . A 2
N2 N 0.9368(7) -0.0486(5) 0.0331(9) 0.285(10) Uani 0.75 1 d . U . A 2
H2A H 0.943530 -0.046106 0.073030 0.342 Uiso 0.75 1 calc R . . A 2
H2B H 0.948004 -0.074691 0.011843 0.342 Uiso 0.75 1 calc R . . A 2
C11A C 0.9140(4) -0.1099(3) -0.0708(4) 0.193(4) Uani 0.75 1 d D U . A 2
C1AA C 0.9203(4) -0.0609(3) -0.0968(5) 0.171(4) Uani 0.75 1 d DG U . A 2
C00V C 0.9509(4) -0.0543(2) -0.1504(5) 0.186(5) Uani 0.75 1 d DG U . A 2
H00V H 0.955126 -0.021495 -0.167880 0.223 Uiso 0.75 1 calc R . . A 2
C00T C 0.9753(3) -0.0966(3) -0.1780(4) 0.164(4) Uani 0.75 1 d DG U . A 2
H00T H 0.995805 -0.092155 -0.213871 0.197 Uiso 0.75 1 calc R . . A 2
C0AA C 0.9690(3) -0.1456(2) -0.1519(4) 0.130(3) Uani 0.75 1 d DG U . A 2
C15A C 0.9384(4) -0.1522(2) -0.0983(4) 0.187(4) Uani 0.75 1 d DG U . A 2
H15A H 0.934152 -0.185020 -0.080869 0.225 Uiso 0.75 1 calc R . . A 2
C1 C 0.8782(15) 0.4278(5) 0.2763(12) 0.160(9) Uani 0.5 1 d D U . D 1
H1A H 0.841806 0.432388 0.285714 0.193 Uiso 0.5 1 calc R . . D 1
H1B H 0.897475 0.428386 0.315869 0.193 Uiso 0.5 1 calc R . . D 1
O2 O 0.8509(5) 0.4400(4) 0.3082(6) 0.148(5) Uani 0.453(12) 1 d D U . D 2
H2 H 0.852820 0.417230 0.335144 0.222 Uiso 0.453(12) 1 calc GR . . D 2
O5 O 0.8958(9) 0.4670(4) 0.2352(8) 0.282(11) Uani 0.547(12) 1 d D U . D 1
H5 H 0.913144 0.454386 0.206506 0.423 Uiso 0.547(12) 1 d R . . D 1
C2 C 0.9307(8) 0.0456(6) -0.0923(7) 0.235(11) Uani 0.25 1 d D U . A 1
C5 C 0.9008(4) 0.0014(5) -0.0909(3) 0.164(10) Uani 0.25 1 d D U . A 1
C6 C 0.8534(7) -0.0003(8) -0.0614(6) 0.154(9) Uani 0.25 1 d D U . A 1
H6 H 0.833870 -0.030479 -0.061078 0.185 Uiso 0.25 1 calc R . . A 1
C7 C 0.8357(9) 0.0441(7) -0.0324(9) 0.126(7) Uani 0.25 1 d D U . A 1
H7 H 0.803725 0.044030 -0.012081 0.151 Uiso 0.25 1 calc R . . A 1
C8 C 0.8650(7) 0.0883(7) -0.0334(8) 0.109(6) Uani 0.25 1 d D U . A 1
C9 C 0.9123(8) 0.0895(8) -0.0633(9) 0.183(11) Uani 0.25 1 d D U . A 1
H9 H 0.931724 0.119830 -0.063799 0.220 Uiso 0.25 1 calc R . . A 1
O00H O 0.8727(6) 0.1760(5) 0.0013(9) 0.168(7) Uani 0.358(8) 1 d D U . A 1
C2AA C 0.8453(8) 0.1366(7) 0.0000(9) 0.113(5) Uani 0.358(8) 1 d D U . A 1
O0 O 0.8027(7) 0.1334(5) 0.0286(9) 0.108(5) Uani 0.358(8) 1 d D U . A 1
C00J C 0.9802(5) -0.1744(5) -0.2308(8) 0.094(4) Uani 0.335(10) 1 d D U . A 1
O00Q O 1.0256(7) -0.1765(6) -0.2260(15) 0.080(4) Uani 0.335(10) 1 d D U . A 1
O1 O 0.9562(6) -0.1929(7) -0.2732(8) 0.155(7) Uani 0.335(10) 1 d D U . A 1
N0AA N 0.8883(9) -0.1154(6) -0.0099(9) 0.330(10) Uani 0.75 1 d D U . A 2
H0AA H 0.877046 -0.088480 0.009689 0.396 Uiso 0.75 1 calc R . . A 2
H0AB H 0.884231 -0.145575 0.006494 0.396 Uiso 0.75 1 calc R . . A 2
N12 N 1.0019(7) -0.0351(11) -0.0731(13) 0.164(11) Uani 0.25 1 d D U . A 1
H12A H 1.034184 -0.042250 -0.069298 0.197 Uiso 0.25 1 calc R . . A 1
H12B H 0.988852 -0.009445 -0.052495 0.197 Uiso 0.25 1 calc R . . A 1
N27 N 0.9789(9) 0.0456(8) -0.1228(11) 0.235(11) Uani 0.25 1 d D U . A 1
H27A H 0.997301 0.073234 -0.123539 0.282 Uiso 0.25 1 calc R . . A 1
H27B H 0.990005 0.017854 -0.140825 0.282 Uiso 0.25 1 calc R . . A 1
C1A C 0.8888(10) 0.4324(4) 0.2626(9) 0.106(4) Uani 0.5 1 d D U . D 2
H1AA H 0.922531 0.440227 0.280213 0.127 Uiso 0.5 1 calc R . . D 2
H1AB H 0.882792 0.455010 0.226604 0.127 Uiso 0.5 1 calc R . . D 2


_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 O004 1.838(10) 14_766 ?
Zn01 O004 1.838(10) 9_755 ?
Zn01 N005 2.025(3) 6 ?
Zn01 N005 2.025(3) . ?
Zn01 O00Q 2.130(16) 9_755 ?
Zn01 O00Q 2.130(16) 14_766 ?
Zn02 Zn02 3.0480(9) 2_655 ?
Zn02 O003 1.9663(5) . ?
Zn02 N006 2.011(3) . ?
Zn02 O007 1.930(6) . ?
Zn02 N008 2.039(4) 2_655 ?
Zn02 O0 1.928(12) . ?
O004 C00I 1.181(15) . ?
N005 C00B 1.401(5) . ?
N005 C00E 1.337(5) . ?
N006 C009 1.354(4) . ?
N006 C00E 1.351(5) . ?
O007 C00H 1.249(10) . ?
N008 C009 1.361(5) . ?
N008 C00F 1.343(5) . ?
C009 C00B 1.366(6) . ?
N00A C00D 1.351(6) . ?
N00A C00F 1.315(7) . ?
C00B C00D 1.410(5) . ?
N00C H00C 0.8600 . ?
N00C H00A 0.8600 . ?
N00C C00D 1.341(6) . ?
N00C C1 1.454(11) . ?
N00C C1A 1.433(9) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
O00G C00H 1.239(9) . ?
C00H C00M 1.501(8) . ?
C00I O00P 1.203(10) . ?
C00I C0AA 1.496(8) . ?
C00L C00U 1.3900 . ?
C00L C11 1.3900 . ?
C00L C5 1.534(15) . ?
C00U C00S 1.3900 . ?
C00U N12 1.396(16) . ?
C00S H00S 0.9300 . ?
C00S C00N 1.3900 . ?
C00N C15 1.3900 . ?
C00N C00J 1.489(14) . ?
C15 C11 1.3900 . ?
C11 H11 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00R 1.3900 . ?
C00O C00M 1.3900 . ?
C00R H00R 0.9300 . ?
C00R C00Q 1.3900 . ?
C00Q C4 1.3900 . ?
C00Q C1AA 1.503(6) . ?
C4 C3 1.3900 . ?
C4 N2 1.396(13) . ?
C3 H3 0.9300 . ?
C3 C00M 1.3900 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
C11A C1AA 1.3900 . ?
C11A C15A 1.3900 . ?
C11A N0AA 1.449(13) . ?
C1AA C00V 1.3900 . ?
C00V H00V 0.9300 . ?
C00V C00T 1.3900 . ?
C00T H00T 0.9300 . ?
C00T C0AA 1.3900 . ?
C0AA C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 O5 1.41(2) . ?
O2 H2 0.8200 . ?
O2 C1A 1.385(19) . ?
O5 H5 0.8201 . ?
C2 C5 1.379(16) . ?
C2 C9 1.375(16) . ?
C2 N27 1.402(10) . ?
C5 C6 1.374(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(16) . ?
C8 C9 1.377(16) . ?
C8 C2AA 1.52(2) . ?
C9 H9 0.9300 . ?
O00H C2AA 1.241(16) . ?
C2AA O0 1.259(15) . ?
C00J O00Q 1.180(18) . ?
C00J O1 1.187(16) . ?
N0AA H0AA 0.8600 . ?
N0AA H0AB 0.8600 . ?
N12 H12A 0.8600 . ?
N12 H12B 0.8600 . ?
N27 H27A 0.8600 . ?
N27 H27B 0.8600 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?

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
O004 Zn01 N005 107.5(4) 14_766 . ?
O004 Zn01 N005 102.7(4) 9_755 . ?
O004 Zn01 O00Q 7.5(13) 14_766 14_766 ?
O004 Zn01 O00Q 133.6(4) 9_755 14_766 ?
N005 Zn01 N005 96.9(2) . 6 ?
N005 Zn01 O00Q 101.4(7) 6 9_755 ?
N005 Zn01 O00Q 101.4(7) . 14_766 ?
N005 Zn01 O00Q 108.2(8) . 9_755 ?
N005 Zn01 O00Q 108.2(8) 6 14_766 ?
O00Q Zn01 O00Q 134.8(10) 14_766 9_755 ?
O003 Zn02 Zn02 39.190(14) . 2_655 ?
O003 Zn02 N006 103.47(9) . . ?
O003 Zn02 N008 106.69(10) . 2_655 ?
N006 Zn02 Zn02 80.18(9) . 2_655 ?
N006 Zn02 N008 102.61(15) . 2_655 ?
O007 Zn02 Zn02 146.1(2) . 2_655 ?
O007 Zn02 O003 107.0(2) . . ?
O007 Zn02 N006 120.4(3) . . ?
N008 Zn02 Zn02 81.70(9) 2_655 2_655 ?
O0 Zn02 Zn02 154.7(6) . 2_655 ?
O0 Zn02 O003 119.4(6) . . ?
O0 Zn02 N006 124.1(6) . . ?
O0 Zn02 N008 97.8(5) . 2_655 ?
Zn02 O003 Zn02 113.534(15) 11_665 2_655 ?
Zn02 O003 Zn02 113.534(16) 2_655 12_655 ?
Zn02 O003 Zn02 113.534(15) . 11_665 ?
Zn02 O003 Zn02 101.62(3) 11_665 12_655 ?
Zn02 O003 Zn02 101.62(3) . 2_655 ?
Zn02 O003 Zn02 113.533(16) . 12_655 ?
C00B N005 Zn01 133.1(3) . . ?
C00E N005 Zn01 120.0(3) . . ?
C00E N005 C00B 102.6(3) . . ?
C009 N006 Zn02 127.7(3) . . ?
C00E N006 Zn02 128.1(2) . . ?
C00E N006 C009 103.9(3) . . ?
C00H O007 Zn02 113.4(6) . . ?
C009 N008 Zn02 124.5(3) . 2_655 ?
C00F N008 Zn02 123.7(3) . 2_655 ?
C00F N008 C009 111.8(4) . . ?
N006 C009 N008 125.6(4) . . ?
N006 C009 C00B 109.6(3) . . ?
N008 C009 C00B 124.8(3) . . ?
C00F N00A C00D 120.0(4) . . ?
N005 C00B C00D 132.6(4) . . ?
C009 C00B N005 108.7(3) . . ?
C009 C00B C00D 118.6(4) . . ?
C00D N00C H00C 119.2 . . ?
C00D N00C H00A 117.4 . . ?
C00D N00C C1 121.5(16) . . ?
C00D N00C C1A 125.2(11) . . ?
C1 N00C H00C 119.2 . . ?
C1A N00C H00A 117.4 . . ?
N00A C00D C00B 116.6(4) . . ?
N00C C00D N00A 119.4(4) . . ?
N00C C00D C00B 124.0(4) . . ?
N005 C00E N006 115.2(3) . . ?
N005 C00E H00E 122.4 . . ?
N006 C00E H00E 122.4 . . ?
N008 C00F H00F 116.0 . . ?
N00A C00F N008 128.1(5) . . ?
N00A C00F H00F 116.0 . . ?
O007 C00H C00M 116.1(7) . . ?
O00G C00H O007 124.0(7) . . ?
O00G C00H C00M 119.9(6) . . ?
O004 C00I O00P 114.1(7) . . ?
O004 C00I C0AA 125.9(8) . . ?
O00P C00I C0AA 119.8(8) . . ?
C00U C00L C11 120.0 . . ?
C00U C00L C5 119.8(6) . . ?
C11 C00L C5 119.8(6) . . ?
C00L C00U N12 117.7(12) . . ?
C00S C00U C00L 120.0 . . ?
C00S C00U N12 121.9(11) . . ?
C00U C00S H00S 120.0 . . ?
C00U C00S C00N 120.0 . . ?
C00N C00S H00S 120.0 . . ?
C00S C00N C15 120.0 . . ?
C00S C00N C00J 120.6(9) . . ?
C15 C00N C00J 119.3(10) . . ?
C00N C15 C11 120.0 . . ?
C00L C11 H11 120.0 . . ?
C15 C11 C00L 120.0 . . ?
C15 C11 H11 120.0 . . ?
C00R C00O H00O 120.0 . . ?
C00R C00O C00M 120.0 . . ?
C00M C00O H00O 120.0 . . ?
C00O C00R H00R 120.0 . . ?
C00O C00R C00Q 120.0 . . ?
C00Q C00R H00R 120.0 . . ?
C00R C00Q C1AA 120.7(6) . . ?
C4 C00Q C00R 120.0 . . ?
C4 C00Q C1AA 119.2(6) . . ?
C00Q C4 N2 118.3(8) . . ?
C3 C4 C00Q 120.0 . . ?
C3 C4 N2 121.7(8) . . ?
C4 C3 H3 120.0 . . ?
C00M C3 C4 120.0 . . ?
C00M C3 H3 120.0 . . ?
C00O C00M C00H 120.1(5) . . ?
C3 C00M C00H 119.9(5) . . ?
C3 C00M C00O 120.0 . . ?
C4 N2 H2A 120.0 . . ?
C4 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C1AA C11A C15A 120.0 . . ?
C1AA C11A N0AA 119.4(8) . . ?
C15A C11A N0AA 120.0(8) . . ?
C11A C1AA C00Q 117.5(6) . . ?
C00V C1AA C00Q 122.2(6) . . ?
C00V C1AA C11A 120.0 . . ?
C1AA C00V H00V 120.0 . . ?
C00T C00V C1AA 120.0 . . ?
C00T C00V H00V 120.0 . . ?
C00V C00T H00T 120.0 . . ?
C0AA C00T C00V 120.0 . . ?
C0AA C00T H00T 120.0 . . ?
C00T C0AA C00I 119.9(6) . . ?
C00T C0AA C15A 120.0 . . ?
C15A C0AA C00I 120.1(6) . . ?
C11A C15A H15A 120.0 . . ?
C0AA C15A C11A 120.0 . . ?
C0AA C15A H15A 120.0 . . ?
N00C C1 H1A 110.6 . . ?
N00C C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
O5 C1 N00C 105.8(14) . . ?
O5 C1 H1A 110.6 . . ?
O5 C1 H1B 110.6 . . ?
C1A O2 H2 109.5 . . ?
C1 O5 H5 110.0 . . ?
C5 C2 N27 120.5(12) . . ?
C9 C2 C5 118.8(15) . . ?
C9 C2 N27 120.7(13) . . ?
C2 C5 C00L 120.1(10) . . ?
C6 C5 C00L 117.5(11) . . ?
C6 C5 C2 122.4(14) . . ?
C5 C6 H6 121.0 . . ?
C5 C6 C7 118.0(16) . . ?
C7 C6 H6 121.0 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(15) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 121.1(15) . . ?
C7 C8 C2AA 119.6(15) . . ?
C9 C8 C2AA 119.3(15) . . ?
C2 C9 C8 119.4(15) . . ?
C2 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
O00H C2AA C8 119.6(16) . . ?
O00H C2AA O0 122.9(16) . . ?
O0 C2AA C8 117.4(15) . . ?
C2AA O0 Zn02 109.7(12) . . ?
O00Q C00J C00N 110.7(15) . . ?
O00Q C00J O1 124.4(19) . . ?
O1 C00J C00N 121.8(14) . . ?
C00J O00Q Zn01 113.8(13) . 9_755 ?
C11A N0AA H0AA 120.0 . . ?
C11A N0AA H0AB 120.0 . . ?
H0AA N0AA H0AB 120.0 . . ?
C00U N12 H12A 120.0 . . ?
C00U N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C2 N27 H27A 120.0 . . ?
C2 N27 H27B 120.0 . . ?
H27A N27 H27B 120.0 . . ?
N00C C1A H1AA 110.0 . . ?
N00C C1A H1AB 110.0 . . ?
O2 C1A N00C 108.3(11) . . ?
O2 C1A H1AA 110.0 . . ?
O2 C1A H1AB 110.0 . . ?
H1AA C1A H1AB 108.4 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 -0.027 2593.2 260.4 ?
2 -0.250 0.750 -0.803 2593.2 259.7 ?
3 0.250 0.750 0.250 28.7 0.0 ?
4 0.250 0.750 0.750 28.7 0.0 ?
5 0.750 0.250 0.750 28.7 0.0 ?
6 0.750 0.250 0.250 28.7 0.0 ?

_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 1.294
_oxdiff_exptl_absorpt_empirical_full_min 0.880
####################################################################### 
# 
# 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_JNU-100
_database_code_depnum_ccdc_archive 'CCDC 1996163'
loop_
_audit_author_name
_audit_author_address
'Yu-Bai wei'
;JINAN UNIVERSITY
China
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-06-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C304 H224 N112 O68 Zn24), 2(C3 H7 N O)'
_chemical_formula_sum            'C82 H70 N30 O19 Zn6'
_chemical_formula_weight         2171.90
_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      tetragonal
_space_group_IT_number           126
_space_group_name_H-M_alt        'P 4/n n c'
_space_group_name_Hall           '-P 4a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'

_cell_length_a                   26.1307(2)
_cell_length_b                   26.1307(2)
_cell_length_c                   20.4822(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13985.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21655
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.6520
_cell_measurement_theta_min      4.2910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.79716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.375
_diffrn_reflns_theta_min         4.317
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6444
_reflns_number_total             7349
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7349
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.128
_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)+(0.1125P)²+22.7030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2068
_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. Restrained distances
 N8-C21 \\sim N8-C22
 with sigma of 0.02
3. Restrained planarity
 C23, O6, N8, C21, C22
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C23 \\sim O6 \\sim N8 \\sim C21 \\sim C22: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C23, O6, N8, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C23(0.5) H23(0.5) O6(0.5) N8(0.5) C21(0.5) H21A(0.5) H21B(0.5)
 H21C(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C3(H3), C7(H7), C6(H6), C10(H10), C18(H18), C13(H13), C12(H12),
 C23(H23)
7.b X=CH2 refined with riding coordinates:
 N7(H7A,H7B), N1(H1A,H1B), N2(H2A,H2B)
7.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_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 0.71863(2) 0.29951(2) 0.56120(2) 0.03158(16) Uani 1 1 d . . . . .
Zn2 Zn 0.44448(2) 0.750000 0.250000 0.03102(18) Uani 1 2 d S T P . .
O5 O 0.750000 0.250000 0.500000 0.0282(8) Uani 1 4 d S T P . .
O4 O 0.47525(10) 0.68604(9) 0.27891(13) 0.0439(6) Uani 1 1 d . . . . .
O1 O 0.68982(11) 0.35727(10) 0.51495(14) 0.0493(7) Uani 1 1 d . . . . .
N3 N 0.60680(11) 0.22977(10) 0.67977(14) 0.0358(6) Uani 1 1 d . . . . .
N4 N 0.67199(11) 0.25460(10) 0.61375(15) 0.0362(6) Uani 1 1 d . . . . .
O2 O 0.65518(14) 0.37980(12) 0.60945(15) 0.0630(8) Uani 1 1 d . . . . .
N5 N 0.72447(12) 0.17807(12) 0.62285(16) 0.0411(7) Uani 1 1 d . . . . .
O3 O 0.51206(16) 0.73456(11) 0.3530(2) 0.0792(12) Uani 1 1 d . . . . .
C16 C 0.62688(13) 0.26624(13) 0.64221(17) 0.0365(7) Uani 1 1 d . . . . .
H16 H 0.610861 0.297650 0.636018 0.044 Uiso 1 1 calc R . . . .
C17 C 0.68219(13) 0.20649(12) 0.63593(16) 0.0332(7) Uani 1 1 d . . . . .
N7 N 0.60963(18) 0.12135(15) 0.7425(3) 0.0865(17) Uani 1 1 d . . . . .
H7A H 0.613890 0.091318 0.758817 0.104 Uiso 1 1 calc R . . . .
H7B H 0.581820 0.137943 0.750062 0.104 Uiso 1 1 calc R . . . .
C1 C 0.66196(15) 0.38678(14) 0.55048(19) 0.0435(8) Uani 1 1 d . . . . .
N6 N 0.68960(16) 0.11477(15) 0.6948(2) 0.0722(13) Uani 1 1 d . . . . .
C2 C 0.63669(15) 0.43075(14) 0.51667(19) 0.0426(8) Uani 1 1 d . . . . .
C20 C 0.64259(13) 0.19063(12) 0.67672(18) 0.0364(7) Uani 1 1 d . . . . .
C3 C 0.65291(16) 0.44585(15) 0.4555(2) 0.0484(9) Uani 1 1 d . . . . .
H3 H 0.679868 0.428645 0.435612 0.058 Uiso 1 1 calc R . . . .
C8 C 0.56393(17) 0.55733(15) 0.4212(2) 0.0480(9) Uani 1 1 d . . . . .
C15 C 0.50307(15) 0.69210(14) 0.3299(2) 0.0462(9) Uani 1 1 d . . . . .
C5 C 0.58816(16) 0.51179(15) 0.4530(2) 0.0472(9) Uani 1 1 d . . . . .
C19 C 0.64619(17) 0.14224(15) 0.7056(2) 0.0537(10) Uani 1 1 d . . . . .
C9 C 0.53495(16) 0.55267(14) 0.3641(2) 0.0470(9) Uani 1 1 d . . . . .
C4 C 0.62944(17) 0.48658(16) 0.4231(2) 0.0498(9) Uani 1 1 d . . . . .
C7 C 0.59657(18) 0.45627(18) 0.5470(2) 0.0564(11) Uani 1 1 d . . . . .
H7 H 0.586110 0.446760 0.588699 0.068 Uiso 1 1 calc R . . . .
N1 N 0.5256(2) 0.50555(15) 0.3361(3) 0.0832(15) Uani 1 1 d . . . . .
H1A H 0.507663 0.503451 0.301063 0.100 Uiso 1 1 calc R . . . .
H1B H 0.537771 0.478273 0.353804 0.100 Uiso 1 1 calc R . . . .
N2 N 0.64698(18) 0.50163(19) 0.3634(2) 0.0812(15) Uani 1 1 d . . . . .
H2A H 0.672455 0.486041 0.345823 0.097 Uiso 1 1 calc R . . . .
H2B H 0.632558 0.526713 0.343432 0.097 Uiso 1 1 calc R . . . .
C6 C 0.57223(18) 0.49609(18) 0.5146(2) 0.0584(12) Uani 1 1 d . . . . .
H6 H 0.544778 0.512559 0.534489 0.070 Uiso 1 1 calc R . . . .
C10 C 0.51502(16) 0.59676(14) 0.3350(2) 0.0449(8) Uani 1 1 d . . . . .
H10 H 0.495557 0.593752 0.297141 0.054 Uiso 1 1 calc R . . . .
C14 C 0.52364(15) 0.64473(14) 0.3612(2) 0.0452(8) Uani 1 1 d . . . . .
C18 C 0.72458(17) 0.13361(16) 0.6554(3) 0.0590(12) Uani 1 1 d . . . . .
H18 H 0.753372 0.113239 0.649270 0.071 Uiso 1 1 calc R . . . .
C13 C 0.5708(2) 0.60555(18) 0.4480(2) 0.0681(14) Uani 1 1 d . . . . .
H13 H 0.588923 0.608628 0.486927 0.082 Uiso 1 1 calc R . . . .
C12 C 0.5517(2) 0.64903(17) 0.4190(3) 0.0684(14) Uani 1 1 d . . . . .
H12 H 0.557410 0.680971 0.437615 0.082 Uiso 1 1 calc R . . . .
C23 C 0.4727(5) 0.6289(5) 0.5807(7) 0.083(3) Uani 0.5 1 d . U . . .
H23 H 0.446895 0.610059 0.560737 0.099 Uiso 0.5 1 calc R . . . .
O6 O 0.4934(7) 0.6089(7) 0.6155(9) 0.193(7) Uani 0.5 1 d . U . . .
N8 N 0.4766(3) 0.6769(3) 0.5596(4) 0.0593(18) Uani 0.5 1 d D U . . .
C21 C 0.4407(5) 0.6921(5) 0.5118(6) 0.081(3) Uani 0.5 1 d D U . . .
H21A H 0.447382 0.674060 0.471868 0.121 Uiso 0.5 1 calc GR . . . .
H21B H 0.443568 0.728217 0.504436 0.121 Uiso 0.5 1 calc GR . . . .
H21C H 0.406774 0.684166 0.526713 0.121 Uiso 0.5 1 calc GR . . . .
C22 C 0.5154(8) 0.7074(8) 0.5828(10) 0.154(8) Uani 0.5 1 d D U . . .
H22A H 0.503085 0.727323 0.618928 0.230 Uiso 0.5 1 calc GR . . . .
H22B H 0.526850 0.729886 0.548727 0.230 Uiso 0.5 1 calc GR . . . .
H22C H 0.543359 0.686326 0.596959 0.230 Uiso 0.5 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 Zn1 3.0630(8) 2_655 ?
Zn1 O5 1.9791(4) . ?
Zn1 O1 1.935(2) . ?
Zn1 N4 2.005(3) . ?
Zn1 N5 2.037(3) 2_655 ?
Zn2 O4 1.947(2) 6_565 ?
Zn2 O4 1.947(2) . ?
Zn2 N3 2.036(3) 14_665 ?
Zn2 N3 2.036(3) 9_666 ?
O4 C15 1.283(5) . ?
O1 C1 1.286(5) . ?
N3 C16 1.332(4) . ?
N3 C20 1.387(4) . ?
N4 C16 1.350(4) . ?
N4 C17 1.363(4) . ?
O2 C1 1.234(5) . ?
N5 C17 1.358(4) . ?
N5 C18 1.339(5) . ?
O3 C15 1.228(5) . ?
C17 C20 1.393(5) . ?
N7 C19 1.335(5) . ?
C1 C2 1.495(5) . ?
N6 C19 1.360(5) . ?
N6 C18 1.316(6) . ?
C2 C3 1.380(6) . ?
C2 C7 1.389(5) . ?
C20 C19 1.399(5) . ?
C3 C4 1.396(5) . ?
C8 C5 1.497(5) . ?
C8 C9 1.400(6) . ?
C8 C13 1.386(6) . ?
C15 C14 1.494(5) . ?
C5 C4 1.405(5) . ?
C5 C6 1.390(6) . ?
C9 N1 1.380(6) . ?
C9 C10 1.398(5) . ?
C4 N2 1.363(5) . ?
C7 C6 1.388(5) . ?
C10 C14 1.383(5) . ?
C14 C12 1.396(6) . ?
C13 C12 1.377(6) . ?
C23 O6 1.038(18) . ?
C23 N8 1.330(15) . ?
N8 C21 1.412(12) . ?
N8 C22 1.374(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 Zn1 39.303(12) . 2_655 ?
O5 Zn1 N4 102.07(8) . . ?
O5 Zn1 N5 106.16(9) . 2_655 ?
O1 Zn1 Zn1 150.15(8) . 2_655 ?
O1 Zn1 O5 111.16(9) . . ?
O1 Zn1 N4 118.88(12) . . ?
O1 Zn1 N5 111.29(13) . 2_655 ?
N4 Zn1 Zn1 80.27(8) . 2_655 ?
N4 Zn1 N5 106.22(13) . 2_655 ?
N5 Zn1 Zn1 81.50(8) 2_655 2_655 ?
O4 Zn2 O4 131.22(16) . 6_565 ?
O4 Zn2 N3 105.29(11) . 14_665 ?
O4 Zn2 N3 106.25(11) . 9_666 ?
O4 Zn2 N3 105.29(11) 6_565 9_666 ?
O4 Zn2 N3 106.25(11) 6_565 14_665 ?
N3 Zn2 N3 97.68(17) 14_665 9_666 ?
Zn1 O5 Zn1 113.656(13) . 12_656 ?
Zn1 O5 Zn1 113.655(13) 11_666 2_655 ?
Zn1 O5 Zn1 113.655(13) 12_656 2_655 ?
Zn1 O5 Zn1 113.652(13) . 11_666 ?
Zn1 O5 Zn1 101.39(2) . 2_655 ?
Zn1 O5 Zn1 101.39(2) 12_656 11_666 ?
C15 O4 Zn2 112.1(2) . . ?
C1 O1 Zn1 114.3(2) . . ?
C16 N3 Zn2 118.8(2) . 9_666 ?
C16 N3 C20 103.6(3) . . ?
C20 N3 Zn2 131.8(2) . 9_666 ?
C16 N4 Zn1 129.1(2) . . ?
C16 N4 C17 103.6(3) . . ?
C17 N4 Zn1 126.9(2) . . ?
C17 N5 Zn1 124.0(2) . 2_655 ?
C18 N5 Zn1 123.8(3) . 2_655 ?
C18 N5 C17 112.2(3) . . ?
N3 C16 N4 115.6(3) . . ?
N4 C17 C20 109.2(3) . . ?
N5 C17 N4 126.7(3) . . ?
N5 C17 C20 124.1(3) . . ?
O1 C1 C2 116.6(3) . . ?
O2 C1 O1 123.1(3) . . ?
O2 C1 C2 120.2(4) . . ?
C18 N6 C19 118.8(3) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C7 120.0(3) . . ?
C7 C2 C1 119.7(4) . . ?
N3 C20 C17 108.0(3) . . ?
N3 C20 C19 133.8(3) . . ?
C17 C20 C19 118.2(3) . . ?
C2 C3 C4 121.0(4) . . ?
C9 C8 C5 121.6(4) . . ?
C13 C8 C5 119.7(4) . . ?
C13 C8 C9 118.7(3) . . ?
O4 C15 C14 116.8(3) . . ?
O3 C15 O4 122.2(4) . . ?
O3 C15 C14 121.0(4) . . ?
C4 C5 C8 120.5(4) . . ?
C6 C5 C8 120.2(3) . . ?
C6 C5 C4 119.2(3) . . ?
N7 C19 N6 118.2(4) . . ?
N7 C19 C20 124.1(4) . . ?
N6 C19 C20 117.7(3) . . ?
N1 C9 C8 121.4(4) . . ?
N1 C9 C10 119.5(4) . . ?
C10 C9 C8 119.1(4) . . ?
C3 C4 C5 119.2(4) . . ?
N2 C4 C3 119.9(4) . . ?
N2 C4 C5 120.9(4) . . ?
C6 C7 C2 119.4(4) . . ?
C7 C6 C5 121.2(4) . . ?
C14 C10 C9 121.4(4) . . ?
C10 C14 C15 121.7(4) . . ?
C10 C14 C12 119.2(3) . . ?
C12 C14 C15 119.1(4) . . ?
N6 C18 N5 128.9(4) . . ?
C12 C13 C8 122.1(4) . . ?
C13 C12 C14 119.4(4) . . ?
O6 C23 N8 131.2(19) . . ?
C23 N8 C21 116.0(10) . . ?
C23 N8 C22 119.4(14) . . ?
C22 N8 C21 124.6(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
