# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mr_pc_zn3_autored_sq
_database_code_depnum_ccdc_archive 'CCDC 2300144'
loop_
_audit_author_name
_audit_author_address
'Pinky Chauhan'
;IIT Bombay
India
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-06-12
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H72 N12 Zn2'
_chemical_formula_sum            'C86 H72 N12 Zn2'
_chemical_formula_weight         1404.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   12.3533(4)
_cell_length_b                   27.6883(8)
_cell_length_c                   21.4440(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7334.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4385
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      23.6990
_cell_measurement_theta_min      1.7980
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2928
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1461
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64504
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.805
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ     36.25 184.00   0.75   10.00  31.10 -18.16 -31.50    --   197
  2  ω   -122.88  22.62   0.75   10.00    --  -18.16 -59.25  20.08  194
  3  ω    -76.15   6.35   0.75   10.00    --  -18.16  89.85 -32.67  110
  4  φ   -120.30  10.95   0.75   10.00  72.70 -18.16  31.50    --   175
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0036057000
_diffrn_orient_matrix_UB_12      -0.0096776000
_diffrn_orient_matrix_UB_13      0.0305488000
_diffrn_orient_matrix_UB_21      -0.0317910000
_diffrn_orient_matrix_UB_22      -0.0193635000
_diffrn_orient_matrix_UB_23      -0.0115206000
_diffrn_orient_matrix_UB_31      0.0477043000
_diffrn_orient_matrix_UB_32      -0.0136665000
_diffrn_orient_matrix_UB_33      -0.0053590000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4374
_reflns_number_total             6457
_reflns_odcompleteness_completeness 91.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.12
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.021
_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)+(0.0583P)²+6.5641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1481
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N004(H004), N008(H008), C00J(H00J), C00M(H00M), C00N(H00N), C00Q(H00Q),
 C00R(H00R), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C014(H014), C015(H015), C016(H016),
 C017(H017), C019(H019), C01A(H01D), C01B(H01E), C01C(H01F), C01E(H01J)
2.b Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C01D(H01G,H01H,H01I), C01F(H01K,H01L,H01M), C01G(H01N,
 H01O,H01P)
;
_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 0.83378(3) 0.60651(2) 0.28367(2) 0.02842(15) Uani 1 1 d . . . . .
N004 N 0.8998(2) 0.72153(11) 0.32062(15) 0.0291(7) Uani 1 1 d . . . . .
H004 H 0.883175 0.705947 0.286152 0.035 Uiso 1 1 calc R . . . .
N005 N 0.7482(2) 0.63980(11) 0.35149(15) 0.0285(7) Uani 1 1 d . . . . .
N006 N 0.7177(3) 0.56254(11) 0.26078(15) 0.0312(8) Uani 1 1 d . . . . .
N007 N 0.6164(2) 0.85591(11) 0.20909(15) 0.0274(7) Uani 1 1 d . . . . .
N008 N 0.8394(2) 0.81418(11) 0.22430(15) 0.0279(7) Uani 1 1 d . . . . .
H008 H 0.817189 0.825421 0.260491 0.033 Uiso 1 1 calc R . . . .
N009 N 0.5214(2) 0.90415(12) 0.31632(16) 0.0329(8) Uani 1 1 d . . . . .
C00A C 0.6750(3) 0.60983(13) 0.38439(18) 0.0265(9) Uani 1 1 d . . . . .
C00B C 0.5198(3) 0.55423(14) 0.39532(18) 0.0282(9) Uani 1 1 d . . . . .
C00C C 0.6235(3) 0.55615(13) 0.29590(19) 0.0289(9) Uani 1 1 d . . . . .
C00D C 0.9358(3) 0.79040(13) 0.21443(19) 0.0277(9) Uani 1 1 d . . . . .
C00E C 0.5154(3) 0.86906(13) 0.18283(19) 0.0285(9) Uani 1 1 d . . . . .
C00F C 0.6103(3) 0.57423(13) 0.35701(18) 0.0283(9) Uani 1 1 d . . . . .
C00G C 0.9631(3) 0.76226(13) 0.32348(19) 0.0299(9) Uani 1 1 d . . . . .
C00H C 0.3433(3) 0.51680(15) 0.46422(19) 0.0332(10) Uani 1 1 d . . . . .
C00I C 0.8662(3) 0.70868(14) 0.37928(19) 0.0314(9) Uani 1 1 d . . . . .
C00J C 0.2638(3) 0.93458(15) 0.1854(2) 0.0363(10) Uani 1 1 d . . . . .
H00J H 0.289524 0.960431 0.210449 0.044 Uiso 1 1 calc R . . . .
C00K C 0.6762(3) 0.83792(14) 0.16208(19) 0.0314(9) Uani 1 1 d . . . . .
C00L C 1.0170(3) 0.78312(13) 0.26627(19) 0.0295(9) Uani 1 1 d . . . . .
C00M C 0.4114(3) 0.48654(14) 0.43063(19) 0.0332(10) Uani 1 1 d . . . . .
H00M H 0.398321 0.452729 0.430895 0.040 Uiso 1 1 calc R . . . .
C00N C 0.4512(3) 0.58417(14) 0.42960(19) 0.0324(9) Uani 1 1 d . . . . .
H00N H 0.463483 0.618033 0.429201 0.039 Uiso 1 1 calc R . . . .
C00O C 0.4267(3) 0.89744(13) 0.28133(19) 0.0300(9) Uani 1 1 d . . . . .
C00P C 0.4260(3) 0.88643(13) 0.21733(19) 0.0289(9) Uani 1 1 d . . . . .
C00Q C 0.4984(3) 0.50455(14) 0.39659(19) 0.0309(9) Uani 1 1 d . . . . .
H00Q H 0.543662 0.482995 0.374033 0.037 Uiso 1 1 calc R . . . .
C00R C 0.6804(3) 0.62277(15) 0.4481(2) 0.0370(10) Uani 1 1 d . . . . .
H00R H 0.640014 0.608504 0.480999 0.044 Uiso 1 1 calc R . . . .
C00S C 0.7932(3) 0.66988(14) 0.39413(19) 0.0320(9) Uani 1 1 d . . . . .
C00T C 0.3209(3) 0.89124(14) 0.18295(19) 0.0301(9) Uani 1 1 d . . . . .
C00U C 0.5191(3) 0.85948(14) 0.11774(19) 0.0337(10) Uani 1 1 d . . . . .
H00U H 0.463316 0.865941 0.088416 0.040 Uiso 1 1 calc R . . . .
C00V C 0.3659(3) 0.56609(15) 0.4641(2) 0.0362(10) Uani 1 1 d . . . . .
H00V H 0.322205 0.587457 0.487942 0.043 Uiso 1 1 calc R . . . .
C00W C 0.9698(3) 0.77524(15) 0.3850(2) 0.0381(10) Uani 1 1 d . . . . .
H00W H 1.008172 0.802242 0.401121 0.046 Uiso 1 1 calc R . . . .
C00X C 0.7828(3) 0.81778(14) 0.16894(19) 0.0321(9) Uani 1 1 d . . . . .
C00Y C 0.1693(3) 0.93994(16) 0.1510(2) 0.0380(10) Uani 1 1 d . . . . .
H00Y H 0.132196 0.969969 0.152353 0.046 Uiso 1 1 calc R . . . .
C00Z C 0.9102(3) 0.74178(15) 0.4202(2) 0.0403(11) Uani 1 1 d . . . . .
H00Z H 0.901652 0.741882 0.464223 0.048 Uiso 1 1 calc R . . . .
C010 C 0.2782(3) 0.85318(15) 0.1475(2) 0.0376(10) Uani 1 1 d . . . . .
H010 H 0.314228 0.822884 0.146609 0.045 Uiso 1 1 calc R . . . .
C011 C 0.5484(3) 0.52984(14) 0.2594(2) 0.0359(10) Uani 1 1 d . . . . .
H011 H 0.477724 0.520311 0.271694 0.043 Uiso 1 1 calc R . . . .
C012 C 0.7006(3) 0.54094(15) 0.2058(2) 0.0381(10) Uani 1 1 d . . . . .
H012 H 0.752188 0.539552 0.172977 0.046 Uiso 1 1 calc R . . . .
C013 C 1.0698(3) 0.83174(14) 0.2829(2) 0.0352(10) Uani 1 1 d . . . . .
H01A H 1.101780 0.845994 0.245337 0.053 Uiso 1 1 calc GR . . . .
H01B H 1.126400 0.826563 0.314177 0.053 Uiso 1 1 calc GR . . . .
H01C H 1.014754 0.853659 0.299725 0.053 Uiso 1 1 calc GR . . . .
C014 C 0.6175(3) 0.83930(15) 0.1050(2) 0.0350(10) Uani 1 1 d . . . . .
H014 H 0.642096 0.828265 0.065566 0.042 Uiso 1 1 calc R . . . .
C015 C 0.1831(3) 0.85959(16) 0.1137(2) 0.0385(10) Uani 1 1 d . . . . .
H015 H 0.155824 0.833709 0.089232 0.046 Uiso 1 1 calc R . . . .
C016 C 0.3384(3) 0.90174(15) 0.3226(2) 0.0374(10) Uani 1 1 d . . . . .
H016 H 0.264134 0.899841 0.311425 0.045 Uiso 1 1 calc R . . . .
C017 C 0.9411(3) 0.77875(17) 0.1526(2) 0.0437(11) Uani 1 1 d . . . . .
H017 H 0.998859 0.762245 0.132511 0.052 Uiso 1 1 calc R . . . .
C018 C 0.1275(3) 0.90304(17) 0.1151(2) 0.0405(11) Uani 1 1 d . . . . .
C019 C 0.4912(3) 0.91096(16) 0.3759(2) 0.0411(11) Uani 1 1 d . . . . .
H019 H 0.539984 0.916277 0.409429 0.049 Uiso 1 1 calc R . . . .
C01A C 0.8455(3) 0.79566(17) 0.1239(2) 0.0449(12) Uani 1 1 d . . . . .
H01D H 0.827349 0.792390 0.081027 0.054 Uiso 1 1 calc R . . . .
C01B C 0.5966(3) 0.52058(15) 0.2029(2) 0.0382(10) Uani 1 1 d . . . . .
H01E H 0.565668 0.503748 0.168668 0.046 Uiso 1 1 calc R . . . .
C01C C 0.7539(3) 0.65945(15) 0.4540(2) 0.0391(10) Uani 1 1 d . . . . .
H01F H 0.774426 0.674987 0.491696 0.047 Uiso 1 1 calc R . . . .
C01D C 1.1050(3) 0.74785(15) 0.2444(2) 0.0387(10) Uani 1 1 d . . . . .
H01G H 1.071518 0.717098 0.232493 0.058 Uiso 1 1 calc GR . . . .
H01H H 1.156743 0.742370 0.278256 0.058 Uiso 1 1 calc GR . . . .
H01I H 1.142877 0.761553 0.208312 0.058 Uiso 1 1 calc GR . . . .
C01E C 0.3782(3) 0.90920(17) 0.3821(2) 0.0447(11) Uani 1 1 d . . . . .
H01J H 0.337523 0.912456 0.419490 0.054 Uiso 1 1 calc R . . . .
C01F C 0.2468(3) 0.49721(16) 0.4994(2) 0.0478(12) Uani 1 1 d . . . . .
H01K H 0.231138 0.464320 0.485136 0.072 Uiso 1 1 calc GR . . . .
H01L H 0.183783 0.517874 0.491736 0.072 Uiso 1 1 calc GR . . . .
H01M H 0.262902 0.496737 0.544149 0.072 Uiso 1 1 calc GR . . . .
C01G C 0.0236(4) 0.9092(2) 0.0780(3) 0.0623(15) Uani 1 1 d . . . . .
H01N H -0.038526 0.901091 0.104418 0.093 Uiso 1 1 calc GR . . . .
H01O H 0.024940 0.887649 0.041716 0.093 Uiso 1 1 calc GR . . . .
H01P H 0.017391 0.942730 0.063906 0.093 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N005 2.020(3) . ?
Zn1 N006 1.944(3) . ?
Zn1 N007 2.005(3) 2_665 ?
Zn1 N009 1.944(3) 2_665 ?
N004 C00G 1.374(5) . ?
N004 C00I 1.372(5) . ?
N005 C00A 1.416(5) . ?
N005 C00S 1.356(5) . ?
N006 C00C 1.398(5) . ?
N006 C012 1.339(5) . ?
N007 C00E 1.417(5) . ?
N007 C00K 1.346(5) . ?
N008 C00D 1.376(5) . ?
N008 C00X 1.381(5) . ?
N009 C00O 1.402(5) . ?
N009 C019 1.344(5) . ?
C00A C00F 1.398(5) . ?
C00A C00R 1.414(6) . ?
C00B C00F 1.494(5) . ?
C00B C00N 1.395(5) . ?
C00B C00Q 1.401(5) . ?
C00C C00F 1.412(5) . ?
C00C C011 1.415(5) . ?
C00D C00L 1.511(5) . ?
C00D C017 1.367(6) . ?
C00E C00P 1.413(5) . ?
C00E C00U 1.422(6) . ?
C00G C00L 1.510(5) . ?
C00G C00W 1.371(6) . ?
C00H C00M 1.389(5) . ?
C00H C00V 1.393(6) . ?
C00H C01F 1.512(5) . ?
C00I C00S 1.438(5) . ?
C00I C00Z 1.380(5) . ?
C00J C00T 1.393(5) . ?
C00J C00Y 1.388(5) . ?
C00K C00X 1.438(5) . ?
C00K C014 1.423(5) . ?
C00L C013 1.538(5) . ?
C00L C01D 1.535(5) . ?
C00M C00Q 1.391(5) . ?
C00N C00V 1.381(5) . ?
C00O C00P 1.406(5) . ?
C00O C016 1.410(5) . ?
C00P C00T 1.499(5) . ?
C00R C01C 1.368(5) . ?
C00S C01C 1.403(5) . ?
C00T C010 1.403(5) . ?
C00U C014 1.365(5) . ?
C00W C00Z 1.403(6) . ?
C00X C01A 1.381(6) . ?
C00Y C018 1.380(6) . ?
C010 C015 1.391(6) . ?
C011 C01B 1.373(6) . ?
C012 C01B 1.404(6) . ?
C015 C018 1.386(6) . ?
C016 C01E 1.384(6) . ?
C017 C01A 1.413(6) . ?
C018 C01G 1.519(6) . ?
C019 C01E 1.402(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N006 Zn1 N005 94.67(13) . . ?
N006 Zn1 N007 110.50(13) . 2_665 ?
N007 Zn1 N005 119.87(12) 2_665 . ?
N009 Zn1 N005 106.96(13) 2_665 . ?
N009 Zn1 N006 132.44(13) 2_665 . ?
N009 Zn1 N007 94.79(13) 2_665 2_665 ?
C00I N004 C00G 110.1(3) . . ?
C00A N005 Zn1 115.2(2) . . ?
C00S N005 Zn1 123.4(2) . . ?
C00S N005 C00A 106.6(3) . . ?
C00C N006 Zn1 123.9(3) . . ?
C012 N006 Zn1 128.2(3) . . ?
C012 N006 C00C 106.7(3) . . ?
C00E N007 Zn1 117.0(2) . 2_665 ?
C00K N007 Zn1 128.4(2) . 2_665 ?
C00K N007 C00E 106.4(3) . . ?
C00D N008 C00X 109.9(3) . . ?
C00O N009 Zn1 123.7(3) . 2_665 ?
C019 N009 Zn1 128.3(3) . 2_665 ?
C019 N009 C00O 107.2(3) . . ?
C00F C00A N005 124.7(4) . . ?
C00F C00A C00R 127.7(4) . . ?
C00R C00A N005 107.6(3) . . ?
C00N C00B C00F 121.6(3) . . ?
C00N C00B C00Q 117.3(3) . . ?
C00Q C00B C00F 121.0(3) . . ?
N006 C00C C00F 123.4(3) . . ?
N006 C00C C011 108.2(4) . . ?
C00F C00C C011 128.4(4) . . ?
N008 C00D C00L 121.7(3) . . ?
C017 C00D N008 107.7(3) . . ?
C017 C00D C00L 130.6(4) . . ?
N007 C00E C00U 108.3(3) . . ?
C00P C00E N007 124.6(4) . . ?
C00P C00E C00U 127.1(4) . . ?
C00A C00F C00B 117.3(3) . . ?
C00A C00F C00C 125.0(3) . . ?
C00C C00F C00B 117.7(3) . . ?
N004 C00G C00L 121.9(3) . . ?
C00W C00G N004 107.0(4) . . ?
C00W C00G C00L 131.0(4) . . ?
C00M C00H C00V 118.0(4) . . ?
C00M C00H C01F 121.3(4) . . ?
C00V C00H C01F 120.7(4) . . ?
N004 C00I C00S 125.9(4) . . ?
N004 C00I C00Z 107.0(3) . . ?
C00Z C00I C00S 127.0(4) . . ?
C00Y C00J C00T 119.9(4) . . ?
N007 C00K C00X 124.8(4) . . ?
N007 C00K C014 110.7(3) . . ?
C014 C00K C00X 124.4(4) . . ?
C00D C00L C013 109.6(3) . . ?
C00D C00L C01D 109.3(3) . . ?
C00G C00L C00D 110.9(3) . . ?
C00G C00L C013 109.5(3) . . ?
C00G C00L C01D 108.5(3) . . ?
C01D C00L C013 109.1(3) . . ?
C00H C00M C00Q 121.6(4) . . ?
C00V C00N C00B 122.0(4) . . ?
N009 C00O C00P 123.8(3) . . ?
N009 C00O C016 107.3(4) . . ?
C00P C00O C016 128.8(4) . . ?
C00E C00P C00T 116.7(4) . . ?
C00O C00P C00E 125.5(4) . . ?
C00O C00P C00T 117.8(3) . . ?
C00M C00Q C00B 120.5(4) . . ?
C01C C00R C00A 108.0(4) . . ?
N005 C00S C00I 124.5(4) . . ?
N005 C00S C01C 110.4(3) . . ?
C01C C00S C00I 125.0(4) . . ?
C00J C00T C00P 119.8(4) . . ?
C00J C00T C010 118.5(4) . . ?
C010 C00T C00P 121.7(3) . . ?
C014 C00U C00E 107.5(4) . . ?
C00N C00V C00H 120.6(4) . . ?
C00G C00W C00Z 108.2(4) . . ?
N008 C00X C00K 125.4(4) . . ?
C01A C00X N008 106.6(3) . . ?
C01A C00X C00K 127.8(4) . . ?
C018 C00Y C00J 122.1(4) . . ?
C00I C00Z C00W 107.7(4) . . ?
C015 C010 C00T 120.3(4) . . ?
C01B C011 C00C 107.5(4) . . ?
N006 C012 C01B 111.2(4) . . ?
C00U C014 C00K 107.1(4) . . ?
C018 C015 C010 121.2(4) . . ?
C01E C016 C00O 108.5(4) . . ?
C00D C017 C01A 107.7(4) . . ?
C00Y C018 C015 118.0(4) . . ?
C00Y C018 C01G 121.7(4) . . ?
C015 C018 C01G 120.3(4) . . ?
N009 C019 C01E 111.2(4) . . ?
C00X C01A C017 108.1(4) . . ?
C011 C01B C012 106.4(4) . . ?
C00R C01C C00S 107.3(4) . . ?
C016 C01E C019 105.7(4) . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.750 -0.028 176 60 ' '
2 0.250 0.750 0.472 175 60 ' '
3 0.750 0.250 1.028 176 60 ' '
4 0.750 0.250 0.528 176 60 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.827
_oxdiff_exptl_absorpt_empirical_full_min 0.551
