# Electronic Supplementary Material (ESI) for Inorganic 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_[Zn4L6]
_database_code_depnum_ccdc_archive 'CCDC 2060413'
loop_
_audit_author_name
_audit_author_address
'Anna Walczak'
;Adam Mickiewicz University in Poznan
Poland
;

_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This alert is due to low quality crystal that weakly diffracted. We
 have tried several times to get a good crystal for better diffraction data but
 unable to get it. As a result, the higher angle diffraction data was too weak
 and dominated by noise to be useful for structural determination. Due to the
 weak diffraction produced by these crystals, data was truncated to include only
 the portion in which reflections were observed. These were still weak, despite
 using Cu radiation.
;
_vrf_PLAT023_I                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda &lt; 0.6]..       0.42 Ang-1 
RESPONSE: This alert is due to low quality crystal that weakly diffracted. We
 have tried several times to get a good crystal for better diffraction data but
 unable to get it. As a result, the higher angle diffraction data was too weak
 and dominated by noise to be useful for structural determination. Due to the
 weak diffraction produced by these crystals, data was truncated to include only
 the portion in which reflections were observed. These were still weak, despite
 using Cu radiation.
;
_vrf_PLAT084_I                   
;
PROBLEM: High wR2 Value (i.e. &gt; 0.25) ...................       0.48 Report
RESPONSE: The high Rint value is a consequence of the relatively low quality of
 the diffraction data that was used for structural determination. Multiple
 attempts were made to grow better diffracting crystals. Data was collected at
 two diffrent facilities with radiation sources of Mo and Cu. All results were
 consistent with the model in this report, however, all yielded serious problems
 due to weak diffraction and disorder in the atom positions.
;
_vrf_PLAT234_I                   
;
PROBLEM: Large Hirshfeld Difference N005     --C00W     .       0.36 Ang.  
RESPONSE: This alert is generated due to severe disorder in the crystal.
;
_vrf_RINTA01_I                   
;
PROBLEM: The value of Rint is greater than 0.18       Rint given   0.188  
RESPONSE: The high Rint value is a consequence of the relatively low quality
 of the diffraction data that was used for structural determination.
;
_vrf_PLAT020_I                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.188 Report  
RESPONSE: The high Rint value is a consequence of the relatively low quality
 of the diffraction data that was used for structural determination.
;
_vrf_PLAT082_I                   
;
PROBLEM: High R1 Value ..................................       0.18 Report  
RESPONSE: The high Rint value is a consequence of the relatively low quality
 of the diffraction data that was used for structural determination.
;
_vrf_PLAT368_I                   
;
PROBLEM: Short  C(sp2)-C(sp2) Bond  C00M     - C015     .       1.12 Ang  
RESPONSE: The above alerts are a consequence of the relatively low quality of
 the diffraction data and resulting limitations in the structure model.
;
_vrf_PLAT934_I                   
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          3 Check   
RESPONSE: Some reflections were omitted due to non-ideal solvent masking, beamst
 and the minor presence of diffuse scattering.
;
_publcif_datablock.id            {71a11cde-8d2f-4d22-920c-08cd2da82b05}
# publcif _publ_body_element loop end
_audit_creation_date             2021-02-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H104 N34 Zn4'
_chemical_formula_sum            'C144 H104 N34 Zn4'
_chemical_formula_weight         2572.09
_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'
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           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   23.1894(12)
_cell_length_b                   23.1894(12)
_cell_length_c                   15.787(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8489.3(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2905
_cell_measurement_temperature    132(11)
_cell_measurement_theta_max      66.6950
_cell_measurement_theta_min      2.6890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull reddish red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1880
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22501
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        39.931
_diffrn_reflns_theta_max         39.931
_diffrn_reflns_theta_min         2.695
_diffrn_ambient_temperature      132(11)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_detector_type            Atlas
_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  ω    -75.00 -26.00   1.00   15.00    --  -41.36 -37.00 120.00   49
  2  ω   -118.00 -11.00   1.00   15.00    --  -41.36 -77.00-120.00  107
  3  ω    -96.00  -5.00   1.00   15.00    --  -41.36 125.00 -30.00   91
  4  ω     57.00  84.00   1.00   15.00    --   41.36-125.00-180.00   27
  5  ω      2.00  69.00   1.00   15.00    --   41.36-125.00 150.00   67
  6  ω     22.00 110.00   1.00   15.00    --   41.36  37.00 -30.00   88
  7  ω     43.00  76.00   1.00   15.00    --  112.00 -45.00-180.00   33
  8  ω     44.00  94.00   1.00   15.00    --  112.00 -94.00  60.00   50
  9  ω     39.00  66.00   1.00   15.00    --  112.00 -45.00 -30.00   27
 10  ω     67.00  94.00   1.00   15.00    --  112.00 -94.00 -30.00   27
 11  ω     36.00  81.00   1.00   15.00    --  112.00 -15.00 -60.00   45
 12  ω    101.00 129.00   1.00   15.00    --  112.00 -15.00 -60.00   28
 13  ω     43.00 116.00   1.00   15.00    --  112.00-111.00-150.00   73
 14  ω     65.00  93.00   1.00   15.00    --  112.00 -94.00-150.00   28
 15  ω     50.00  92.00   1.00   15.00    --  112.00 -94.00 150.00   42
 16  ω     84.00 158.00   1.00   15.00    --  112.00  30.00-120.00   74
 17  ω     36.00  62.00   1.00   15.00    --  112.00 -30.00  90.00   26
 18  ω     92.00 140.00   1.00   15.00    --  112.00 -61.00  90.00   48
 19  ω     36.00 115.00   1.00   15.00    --  112.00-111.00 120.00   79
 20  ω     96.00 158.00   1.00   15.00    --  112.00  61.00 -90.00   62
 21  ω    100.00 158.00   1.00   15.00    --  112.00  77.00-180.00   58
 22  ω     73.00 115.00   1.00   15.00    --  112.00-111.00 -30.00   42
 23  ω     45.00 116.00   1.00   15.00    --  112.00-111.00  60.00   71
 24  ω    111.00 157.00   1.00   15.00    --  112.00  30.00-180.00   46
 25  ω     39.00 116.00   1.00   15.00    --  112.00-111.00 150.00   77
 26  ω     56.00  83.00   1.00   15.00    --  112.00 -94.00-120.00   27
 27  ω     76.00 116.00   1.00   15.00    --  112.00-111.00  30.00   40
 28  ω     81.00 106.00   1.00   15.00    --  112.00  77.00  60.00   25
 29  ω    110.00 158.00   1.00   15.00    --  112.00  77.00  60.00   48
 30  ω     40.00 124.00   1.00   15.00    --  112.00 -61.00 -90.00   84
 31  ω     41.00  68.00   1.00   15.00    --  112.00 -61.00  90.00   27
 32  ω     39.00  66.00   1.00   15.00    --  112.00 -30.00   0.00   27
 33  ω     50.00  99.00   1.00   15.00    --  112.00-111.00 -60.00   49
 34  ω    118.00 151.00   1.00   15.00    --  112.00  45.00 -60.00   33
 35  ω     42.00  71.00   1.00   15.00    --  112.00 -45.00 -60.00   29
 36  ω     93.00 118.00   1.00   15.00    --  112.00  45.00 -30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1298
_reflns_number_total             2576
_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 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.542
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2255
_refine_ls_R_factor_gt           0.1821
_refine_ls_restrained_S_all      1.542
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4422
_refine_ls_wR_factor_ref         0.4840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C20) = Uanis(C7) = Uanis(C012)
Uanis(C019) = Uanis(C014) = Uanis(C00S) = Uanis(C00Q) = Uanis(C00G) =
Uanis(C00E)
Uanis(C30) = Uanis(N16) = Uanis(C00A) = Uanis(C017) = Uanis(C01B) = Uanis(C010)
Uanis(C015) = Uanis(N007) = Uanis(C00M) = Uanis(C00K) = Uanis(C30) = Uanis(C01G)
Uanis(N008) = Uanis(C00T) = Uanis(C00I) = Uanis(C00H) = Uanis(C00L) =
Uanis(C00O)
Uanis(C00J) = Uanis(C016) = Uanis(C00P) = Uanis(C00Z) = Uanis(C00R) =
Uanis(C00C)
Uanis(C012) = Uanis(C20) = Uanis(C7)
Uanis(C012) = Uanis(C19) = Uanis(C4) = Uanis(C20) = Uanis(C7) = Uanis(C11)
Uanis(C018) = Uanis(C015) = Uanis(C00M) = Uanis(N007) = Uanis(C01G) =
Uanis(C00K)
3.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00Q(H00Q), C00R(H00R), C00T(H00T), C00W(H00W),
 C00Z(H00Z), C010(H010), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01B(H01B), C01G(H01G), C20(H20), C4(H4), C19(H19),
 C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.69450(14) 1.06907(12) 0.4226(3) 0.1841(19) Uani 1 1 d . . . . .
N004 N 0.6258(8) 1.0043(7) 0.4263(17) 0.150(6) Uani 1 1 d . . . . .
N005 N 0.4203(11) 0.7022(10) 0.9416(15) 0.182(9) Uani 1 1 d . . . . .
N007 N 0.3626(9) 0.6372(10) 1.045(2) 0.222(4) Uani 1 1 d . . . . .
N008 N 0.6739(9) 1.0643(8) 0.2967(15) 0.188(4) Uani 1 1 d . . . . .
C00A C 0.7775(11) 1.1817(11) 0.3912(19) 0.222(4) Uani 1 1 d . . . . .
H00A H 0.745251 1.204914 0.398959 0.267 Uiso 1 1 calc R . . . .
N00B N 0.5308(11) 0.8902(10) 0.700(2) 0.183(9) Uani 1 1 d . . . . .
C00C C 0.4507(12) 0.7368(14) 0.891(2) 0.199(5) Uani 1 1 d . . . . .
N00D N 0.5419(10) 0.8427(11) 0.7074(16) 0.190(9) Uani 1 1 d . . . . .
C00E C 0.6005(12) 0.9732(15) 0.493(2) 0.185(5) Uani 1 1 d . . . . .
C00F C 0.6114(11) 0.9971(12) 0.345(3) 0.185(11) Uani 1 1 d . . . . .
H00F H 0.582817 0.969552 0.336988 0.222 Uiso 1 1 calc R . . . .
C00G C 0.5714(11) 1.0007(13) 0.5500(18) 0.185(5) Uani 1 1 d . . . . .
H00G H 0.566061 1.040404 0.546124 0.222 Uiso 1 1 calc R . . . .
C00H C 0.6354(10) 1.0487(11) 0.1259(18) 0.188(4) Uani 1 1 d . . . . .
H00H H 0.628201 1.037513 0.070317 0.225 Uiso 1 1 calc R . . . .
C00I C 0.6690(11) 1.0945(11) 0.1368(19) 0.188(4) Uani 1 1 d . . . . .
H00I H 0.676628 1.122550 0.096151 0.225 Uiso 1 1 calc R . . . .
C00J C 0.4886(10) 0.7139(12) 0.8269(19) 0.199(5) Uani 1 1 d . . . . .
H00J H 0.488938 0.674011 0.821200 0.238 Uiso 1 1 calc R . . . .
C00K C 0.3041(12) 0.5589(11) 1.063(2) 0.222(4) Uani 1 1 d . . . . .
H00K H 0.291761 0.532290 1.103270 0.267 Uiso 1 1 calc R . . . .
C00L C 0.6075(11) 1.0124(10) 0.1959(19) 0.188(4) Uani 1 1 d . . . . .
H00L H 0.577682 0.986210 0.187064 0.225 Uiso 1 1 calc R . . . .
C00M C 0.3460(15) 0.6268(14) 0.966(3) 0.222(4) Uani 1 1 d . . . . .
C00O C 0.6310(13) 1.0230(12) 0.270(3) 0.188(4) Uani 1 1 d . . . . .
C00P C 0.5142(11) 0.8086(12) 0.777(2) 0.199(5) Uani 1 1 d . . . . .
C00Q C 0.5458(10) 0.9662(11) 0.6244(17) 0.185(5) Uani 1 1 d . . . . .
H00Q H 0.523699 0.985585 0.664405 0.222 Uiso 1 1 calc R . . . .
C00R C 0.4431(10) 0.7931(11) 0.8914(18) 0.199(5) Uani 1 1 d . . . . .
H00R H 0.416856 0.808246 0.930020 0.238 Uiso 1 1 calc R . . . .
C00S C 0.5538(14) 0.9112(18) 0.633(3) 0.185(5) Uani 1 1 d . . . . .
C00T C 0.6901(12) 1.0938(10) 0.2164(19) 0.188(4) Uani 1 1 d . . . . .
H00T H 0.722409 1.117276 0.222601 0.225 Uiso 1 1 calc R . . . .
N00V N 0.7628(12) 1.0034(8) 0.4135(13) 0.198(9) Uani 1 1 d . . . . .
C00W C 0.3805(13) 0.6624(13) 0.907(2) 0.196(12) Uani 1 1 d . . . . .
H00W H 0.376167 0.658541 0.848592 0.235 Uiso 1 1 calc R . . . .
N00Y N 0.750000 0.750000 0.422(3) 0.30(2) Uani 1 2 d S T P . .
C00Z C 0.4733(10) 0.8338(11) 0.8348(19) 0.199(5) Uani 1 1 d . . . . .
H00Z H 0.466372 0.873308 0.836318 0.238 Uiso 1 1 calc R . . . .
C010 C 0.8776(11) 1.1140(11) 0.380(2) 0.222(4) Uani 1 1 d . . . . .
H010 H 0.909548 1.090122 0.374650 0.267 Uiso 1 1 calc R . . . .
C012 C 0.7527(16) 0.9421(16) 0.421(3) 0.234(6) Uani 1 1 d . . . . .
C014 C 0.5805(11) 0.8889(13) 0.5743(19) 0.185(5) Uani 1 1 d . . . . .
H014 H 0.582268 0.848803 0.575628 0.222 Uiso 1 1 calc R . . . .
C015 C 0.3140(12) 0.5939(12) 0.944(2) 0.222(4) Uani 1 1 d . . . . .
H015 H 0.307348 0.595128 0.886153 0.267 Uiso 1 1 calc R . . . .
C016 C 0.5230(10) 0.7431(10) 0.7750(18) 0.199(5) Uani 1 1 d . . . . .
H016 H 0.550178 0.725295 0.740384 0.238 Uiso 1 1 calc R . . . .
C017 C 0.8296(11) 1.2085(11) 0.375(2) 0.222(4) Uani 1 1 d . . . . .
H017 H 0.831619 1.248173 0.366165 0.267 Uiso 1 1 calc R . . . .
C018 C 0.2817(11) 0.5510(11) 0.987(2) 0.222(4) Uani 1 1 d . . . . .
H018 H 0.253774 0.525424 0.967020 0.267 Uiso 1 1 calc R . . . .
C019 C 0.6114(11) 0.9173(11) 0.4986(17) 0.185(5) Uani 1 1 d . . . . .
H019 H 0.634969 0.897455 0.461004 0.222 Uiso 1 1 calc R . . . .
C01B C 0.8818(12) 1.1723(11) 0.3709(19) 0.222(4) Uani 1 1 d . . . . .
H01B H 0.917652 1.189246 0.362129 0.267 Uiso 1 1 calc R . . . .
C01G C 0.3404(11) 0.5973(12) 1.092(2) 0.222(4) Uani 1 1 d . . . . .
H01G H 0.350688 0.595964 1.149094 0.267 Uiso 1 1 calc R . . . .
N16 N 0.7697(10) 1.1196(9) 0.3972(16) 0.222(4) Uani 1 1 d . . . . .
C30 C 0.8172(13) 1.0892(12) 0.401(2) 0.222(4) Uani 1 1 d . . . . .
C20 C 0.7447(14) 0.8536(13) 0.348(2) 0.234(6) Uani 1 1 d . . . . .
H20 H 0.739498 0.833907 0.297190 0.280 Uiso 1 1 calc R . . . .
C7 C 0.7494(14) 0.8292(13) 0.416(3) 0.234(6) Uani 1 1 d . . . . .
C4 C 0.7478(13) 0.9140(12) 0.353(2) 0.234(6) Uani 1 1 d . . . . .
H4 H 0.746160 0.934689 0.302702 0.280 Uiso 1 1 calc R . . . .
C19 C 0.7667(15) 0.9168(12) 0.480(2) 0.234(6) Uani 1 1 d . . . . .
H19 H 0.784654 0.937777 0.522607 0.280 Uiso 1 1 calc R . . . .
C11 C 0.7595(13) 0.8565(11) 0.494(2) 0.234(6) Uani 1 1 d . . . . .
H11 H 0.761206 0.838289 0.546687 0.280 Uiso 1 1 calc R . . . .
C5 C 0.825(2) 1.0181(17) 0.411(2) 0.33(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 N004 2.190(17) . ?
Zn01 N005 2.16(2) 7_577 ?
Zn01 N007 2.13(2) 7_577 ?
Zn01 N008 2.05(2) . ?
Zn01 N00V 2.202(17) . ?
Zn01 N16 2.14(2) . ?
N004 C00E 1.41(3) . ?
N004 C00F 1.33(3) . ?
N005 C00C 1.33(3) . ?
N005 C00W 1.42(3) . ?
N007 C00M 1.32(4) . ?
N007 C01G 1.30(3) . ?
N008 C00O 1.44(3) . ?
N008 C00T 1.49(3) . ?
C00A H00A 0.9300 . ?
C00A C017 1.38(3) . ?
C00A N16 1.45(3) . ?
N00B N00D 1.14(2) . ?
N00B C00S 1.28(4) . ?
C00C C00J 1.44(4) . ?
C00C C00R 1.32(3) . ?
N00D C00P 1.50(3) . ?
C00E C00G 1.29(3) . ?
C00E C019 1.32(3) . ?
C00F H00F 0.9300 . ?
C00F C00O 1.41(4) . ?
C00G H00G 0.9300 . ?
C00G C00Q 1.54(3) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.33(3) . ?
C00H C00L 1.53(3) . ?
C00I H00I 0.9300 . ?
C00I C00T 1.35(3) . ?
C00J H00J 0.9300 . ?
C00J C016 1.33(3) . ?
C00K H00K 0.9300 . ?
C00K C018 1.33(3) . ?
C00K C01G 1.31(3) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.31(4) . ?
C00M C00W 1.48(4) . ?
C00M C015 1.12(3) . ?
C00P C00Z 1.44(3) . ?
C00P C016 1.53(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.30(4) . ?
C00R H00R 0.9300 . ?
C00R C00Z 1.48(3) . ?
C00S C014 1.23(4) . ?
C00T H00T 0.9300 . ?
N00V C012 1.44(4) . ?
N00V C5 1.48(4) . ?
C00W H00W 0.9300 . ?
N00Y C7 1.84(3) 2_665 ?
N00Y C7 1.84(3) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C01B 1.36(3) . ?
C010 C30 1.55(3) . ?
C012 C4 1.26(4) . ?
C012 C19 1.15(3) . ?
C014 H014 0.9300 . ?
C014 C019 1.54(3) . ?
C015 H015 0.9300 . ?
C015 C018 1.41(3) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C01B 1.47(3) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01B H01B 0.9300 . ?
C01G H01G 0.9300 . ?
N16 C30 1.31(3) . ?
C30 C5 1.67(4) . ?
C20 H20 0.9300 . ?
C20 C7 1.22(4) . ?
C20 C4 1.41(3) . ?
C7 C11 1.40(4) . ?
C4 H4 0.9300 . ?
C19 H19 0.9300 . ?
C19 C11 1.43(3) . ?
C11 H11 0.9300 . ?

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
N004 Zn01 N00V 92.9(9) . . ?
N005 Zn01 N004 96.4(8) 7_577 . ?
N005 Zn01 N00V 94.8(10) 7_577 . ?
N007 Zn01 N004 92.9(7) 7_577 . ?
N007 Zn01 N005 74.2(13) 7_577 7_577 ?
N007 Zn01 N00V 168.1(10) 7_577 . ?
N007 Zn01 N16 98.4(8) 7_577 . ?
N008 Zn01 N004 79.5(9) . . ?
N008 Zn01 N005 170.6(10) . 7_577 ?
N008 Zn01 N007 97.4(11) . 7_577 ?
N008 Zn01 N00V 93.8(8) . . ?
N008 Zn01 N16 92.2(9) . . ?
N16 Zn01 N004 166.8(9) . . ?
N16 Zn01 N005 93.2(8) . 7_577 ?
N16 Zn01 N00V 77.3(10) . . ?
C00E N004 Zn01 132(2) . . ?
C00F N004 Zn01 104.1(18) . . ?
C00F N004 C00E 123(3) . . ?
C00C N005 Zn01 126(3) . 8_757 ?
C00C N005 C00W 120(3) . . ?
C00W N005 Zn01 113.8(19) . 8_757 ?
C00M N007 Zn01 124(3) . 8_757 ?
C01G N007 Zn01 127(3) . 8_757 ?
C01G N007 C00M 107(3) . . ?
C00O N008 Zn01 119(2) . . ?
C00O N008 C00T 103(3) . . ?
C00T N008 Zn01 137.9(18) . . ?
C017 C00A H00A 117.7 . . ?
C017 C00A N16 125(2) . . ?
N16 C00A H00A 117.7 . . ?
N00D N00B C00S 111(4) . . ?
N005 C00C C00J 121(3) . . ?
C00R C00C N005 122(3) . . ?
C00R C00C C00J 117(3) . . ?
N00B N00D C00P 119(3) . . ?
C00G C00E N004 119(4) . . ?
C00G C00E C019 123(4) . . ?
C019 C00E N004 118(3) . . ?
N004 C00F H00F 113.7 . . ?
N004 C00F C00O 133(3) . . ?
C00O C00F H00F 113.7 . . ?
C00E C00G H00G 120.9 . . ?
C00E C00G C00Q 118(3) . . ?
C00Q C00G H00G 120.9 . . ?
C00I C00H H00H 116.8 . . ?
C00I C00H C00L 126(3) . . ?
C00L C00H H00H 116.8 . . ?
C00H C00I H00I 125.6 . . ?
C00H C00I C00T 109(3) . . ?
C00T C00I H00I 125.6 . . ?
C00C C00J H00J 116.1 . . ?
C016 C00J C00C 128(3) . . ?
C016 C00J H00J 116.1 . . ?
C018 C00K H00K 114.2 . . ?
C01G C00K H00K 114.2 . . ?
C01G C00K C018 132(3) . . ?
C00H C00L H00L 124.4 . . ?
C00O C00L C00H 111(3) . . ?
C00O C00L H00L 124.4 . . ?
N007 C00M C00W 110(3) . . ?
C015 C00M N007 128(5) . . ?
C015 C00M C00W 122(5) . . ?
C00F C00O N008 105(3) . . ?
C00L C00O N008 132(4) . . ?
C00L C00O C00F 123(3) . . ?
N00D C00P C016 117(3) . . ?
C00Z C00P N00D 122(2) . . ?
C00Z C00P C016 120(3) . . ?
C00G C00Q H00Q 118.6 . . ?
C00S C00Q C00G 123(3) . . ?
C00S C00Q H00Q 118.6 . . ?
C00C C00R H00R 117.7 . . ?
C00C C00R C00Z 125(3) . . ?
C00Z C00R H00R 117.7 . . ?
N00B C00S C00Q 114(4) . . ?
C014 C00S N00B 132(5) . . ?
C014 C00S C00Q 114(4) . . ?
N008 C00T H00T 112.6 . . ?
C00I C00T N008 135(3) . . ?
C00I C00T H00T 112.6 . . ?
C012 N00V Zn01 124(2) . . ?
C012 N00V C5 113(3) . . ?
C5 N00V Zn01 123(2) . . ?
N005 C00W C00M 118(3) . . ?
N005 C00W H00W 121.0 . . ?
C00M C00W H00W 121.0 . . ?
C7 N00Y C7 174(4) 2_665 . ?
C00P C00Z C00R 116(3) . . ?
C00P C00Z H00Z 122.1 . . ?
C00R C00Z H00Z 122.1 . . ?
C01B C010 H010 121.4 . . ?
C01B C010 C30 117(3) . . ?
C30 C010 H010 121.4 . . ?
C4 C012 N00V 117(4) . . ?
C19 C012 N00V 121(4) . . ?
C19 C012 C4 117(4) . . ?
C00S C014 H014 115.1 . . ?
C00S C014 C019 130(4) . . ?
C019 C014 H014 115.1 . . ?
C00M C015 H015 113.5 . . ?
C00M C015 C018 133(5) . . ?
C018 C015 H015 113.5 . . ?
C00J C016 C00P 114(3) . . ?
C00J C016 H016 122.9 . . ?
C00P C016 H016 122.9 . . ?
C00A C017 H017 121.1 . . ?
C00A C017 C01B 118(2) . . ?
C01B C017 H017 121.1 . . ?
C00K C018 C015 97(3) . . ?
C00K C018 H018 131.4 . . ?
C015 C018 H018 131.4 . . ?
C00E C019 C014 113(3) . . ?
C00E C019 H019 123.7 . . ?
C014 C019 H019 123.7 . . ?
C010 C01B C017 120(3) . . ?
C010 C01B H01B 120.0 . . ?
C017 C01B H01B 120.0 . . ?
N007 C01G C00K 123(3) . . ?
N007 C01G H01G 118.7 . . ?
C00K C01G H01G 118.7 . . ?
C00A N16 Zn01 131.0(19) . . ?
C30 N16 Zn01 112.5(18) . . ?
C30 N16 C00A 116(2) . . ?
C010 C30 C5 107(3) . . ?
N16 C30 C010 123(3) . . ?
N16 C30 C5 129(3) . . ?
C7 C20 H20 123.1 . . ?
C7 C20 C4 114(4) . . ?
C4 C20 H20 123.1 . . ?
C20 C7 N00Y 120(4) . . ?
C20 C7 C11 125(4) . . ?
C11 C7 N00Y 114(3) . . ?
C012 C4 C20 125(4) . . ?
C012 C4 H4 117.6 . . ?
C20 C4 H4 117.6 . . ?
C012 C19 H19 116.7 . . ?
C012 C19 C11 127(4) . . ?
C11 C19 H19 116.7 . . ?
C7 C11 C19 109(3) . . ?
C7 C11 H11 125.6 . . ?
C19 C11 H11 125.6 . . ?
N00V C5 C30 97(3) . . ?

_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 -0.745 -0.570 -0.784 2814.5 790.4 ?
2 0.250 0.750 0.857 79.2 23.0 ?
3 0.250 0.750 0.357 79.2 23.0 ?
4 0.750 0.250 0.143 79.2 23.0 ?
5 0.750 0.250 0.643 79.2 23.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_[Cd2L2][ClO4]2
_database_code_depnum_ccdc_archive 'CCDC 2060414'
loop_
_audit_author_name
_audit_author_address
'Anna Walczak'
;Adam Mickiewicz University in Poznan
Poland
;

_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2021-01-29
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 Cd2 Cl4 N12 O16'
_chemical_formula_sum            'C48 H36 Cd2 Cl4 N12 O16'
_chemical_formula_weight         1403.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H18 B2  F8 N6 Zn1'
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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2702(3)
_cell_length_b                   13.1132(5)
_cell_length_c                   16.1592(7)
_cell_angle_alpha                100.321(3)
_cell_angle_beta                 90.201(3)
_cell_angle_gamma                94.960(3)
_cell_volume                     1717.30(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6398
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.0380
_cell_measurement_theta_min      2.7530
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.544
_exptl_absorpt_coefficient_mu    6.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12922
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.497
_diffrn_reflns_theta_min         2.780
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00 -16.00   1.00   15.00    --  -41.85 125.00 120.00   76
  2  ω   -115.00 -19.00   1.00   15.00    --  -41.85 -37.00  30.00   96
  3  ω    -48.00  46.00   1.00   15.00    --  -41.85   0.00-150.00   94
  4  ω     28.00  83.00   1.00   15.00    --   41.85-125.00  30.00   55
  5  ω     10.00  60.00   1.00   15.00    --   41.85-125.00 -60.00   50
  6  ω     37.00  66.00   1.00   75.00    --  112.00-111.00 -60.00   29
  7  ω     39.00  68.00   1.00   75.00    --  112.00 -30.00  30.00   29
  8  ω     47.00 120.00   1.00   75.00    --  112.00 -61.00 -60.00   73
  9  ω     36.00  68.00   1.00   75.00    --  112.00 -30.00 -30.00   32
 10  ω     53.00  88.00   1.00   75.00    --  112.00-111.00  90.00   35
 11  ω     36.00  69.00   1.00   75.00    --  112.00 -30.00  60.00   33
 12  ω     41.00  68.00   1.00   75.00    --  112.00 -30.00   0.00   27
 13  ω     36.00  66.00   1.00   75.00    --  112.00 -30.00 -60.00   30
 14  ω     85.00 146.00   1.00   75.00    --  112.00  30.00-180.00   61
 15  ω     52.00 113.00   1.00   75.00    --  112.00-111.00 120.00   61
 16  ω     35.00  74.00   1.00   75.00    --  112.00 -94.00 -30.00   39
 17  ω     40.00 139.00   1.00   75.00    --  112.00 -77.00 120.00   99
 18  ω     59.00 109.00   1.00   75.00    --  112.00  15.00 -30.00   50
 19  ω    115.00 158.00   1.00   75.00    --  112.00  15.00 -30.00   43
 20  ω     95.00 158.00   1.00   75.00    --  112.00  45.00-150.00   63
 21  ω     84.00 113.00   1.00   75.00    --  112.00-111.00 -60.00   29
 22  ω    102.00 139.00   1.00   75.00    --  112.00 -77.00-180.00   37
 23  ω     76.00 113.00   1.00   75.00    --  112.00-111.00  30.00   37
 24  ω     51.00  76.00   1.00   75.00    --  112.00 -45.00 120.00   25
 25  ω     84.00 112.00   1.00   75.00    --  112.00  61.00-120.00   28
 26  ω    129.00 155.00   1.00   75.00    --  112.00  61.00-120.00   26
 27  ω     87.00 113.00   1.00   75.00    --  112.00-111.00-120.00   26
 28  ω    133.00 158.00   1.00   75.00    --  112.00  45.00-180.00   25
 29  ω     40.00  65.00   1.00   75.00    --  112.00 -30.00-120.00   25
 30  ω     87.00 112.00   1.00   75.00    --  112.00-111.00-150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0281949000
_diffrn_orient_matrix_UB_12      0.0354632000
_diffrn_orient_matrix_UB_13      -0.0843761000
_diffrn_orient_matrix_UB_21      -0.1839484000
_diffrn_orient_matrix_UB_22      -0.0274123000
_diffrn_orient_matrix_UB_23      0.0062660000
_diffrn_orient_matrix_UB_31      -0.0185091000
_diffrn_orient_matrix_UB_32      0.1111897000
_diffrn_orient_matrix_UB_33      0.0472803000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5824
_reflns_number_total             6918
_reflns_odcompleteness_completeness 98.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.665
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6918
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0988
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(O5A)=Sof(Cl2A)=Sof(O8)=Sof(O7A)=Sof(O6)=1-FVAR(1)
 Sof(Cl2)=Sof(O7)=Sof(O8A)=Sof(O6A)=Sof(O5)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C19(H19), C6(H6), C4(H4), C11(H11), C15(H15), C14(H14), C17(H17),
 C18(H18), C21(H21), C9(H9), C1(H1), C8(H8), C2(H2), C3(H3), C22(H22), C23(H23),
  C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.30134(2) -0.05335(2) 0.75874(2) 0.06002(9) Uani 1 1 d . . . . .
Cl2 Cl -0.2051(11) 0.0981(8) 0.6083(7) 0.104(3) Uani 0.42(3) 1 d . . P A 1
Cl1 Cl -0.48349(10) -0.18988(8) 0.89030(6) 0.0757(2) Uani 1 1 d . . . . .
N5 N -0.4656(3) -0.14601(18) 0.65222(16) 0.0539(5) Uani 1 1 d . . . . .
N2 N 0.0380(3) -0.89151(19) 0.24571(15) 0.0536(5) Uani 1 1 d . . . . .
N1 N 0.1607(3) -1.0413(2) 0.12505(15) 0.0586(6) Uani 1 1 d . . . . .
N3 N -0.2040(4) -0.5626(2) 0.46913(19) 0.0679(7) Uani 1 1 d . . . . .
O1 O -0.3366(4) -0.1955(3) 0.84239(19) 0.0888(8) Uani 1 1 d . . . . .
N4 N -0.2678(4) -0.4962(2) 0.4368(2) 0.0713(7) Uani 1 1 d . . . . .
N6 N -0.5150(3) 0.0460(2) 0.74407(19) 0.0657(7) Uani 1 1 d . . . . .
C16 C -0.4261(3) -0.2387(2) 0.5980(2) 0.0564(7) Uani 1 1 d . . . . .
C5 C 0.0023(3) -1.0268(2) 0.12406(19) 0.0564(6) Uani 1 1 d . . . . .
C12 C 0.0024(4) -0.7960(2) 0.38679(19) 0.0579(6) Uani 1 1 d . . . . .
H12 H 0.062218 -0.842583 0.408268 0.069 Uiso 1 1 calc R . . . .
C7 C -0.0249(3) -0.8072(2) 0.30082(18) 0.0538(6) Uani 1 1 d . . . . .
C20 C -0.6154(3) 0.0044(2) 0.6793(2) 0.0576(7) Uani 1 1 d . . . . .
C19 C -0.5826(3) -0.0979(2) 0.6316(2) 0.0586(7) Uani 1 1 d . . . . .
H19 H -0.648605 -0.128192 0.585437 0.070 Uiso 1 1 calc R . . . .
C6 C -0.0544(3) -0.9431(2) 0.18719(19) 0.0579(7) Uani 1 1 d . . . . .
H6 H -0.161495 -0.927367 0.184203 0.069 Uiso 1 1 calc R . . . .
O3 O -0.4456(4) -0.1847(3) 0.97600(19) 0.1070(11) Uani 1 1 d . . . . .
C4 C -0.1059(4) -1.0849(3) 0.0645(2) 0.0675(8) Uani 1 1 d . . . . .
H4 H -0.214714 -1.071894 0.064670 0.081 Uiso 1 1 calc R . . . .
C11 C -0.0604(4) -0.7147(2) 0.4406(2) 0.0607(7) Uani 1 1 d . . . . .
H11 H -0.044597 -0.707475 0.498476 0.073 Uiso 1 1 calc R . . . .
C10 C -0.1464(4) -0.6444(2) 0.4083(2) 0.0621(7) Uani 1 1 d . . . . .
C15 C -0.3766(4) -0.3200(2) 0.6332(2) 0.0609(7) Uani 1 1 d . . . . .
H15 H -0.376871 -0.315671 0.691258 0.073 Uiso 1 1 calc R . . . .
C14 C -0.3269(4) -0.4074(2) 0.5822(2) 0.0656(8) Uani 1 1 d . . . . .
H14 H -0.294801 -0.462512 0.605502 0.079 Uiso 1 1 calc R . . . .
C13 C -0.3254(4) -0.4121(2) 0.4961(2) 0.0634(8) Uani 1 1 d . . . . .
C17 C -0.4271(5) -0.2450(3) 0.5116(2) 0.0690(8) Uani 1 1 d . . . . .
H17 H -0.461059 -0.190800 0.487774 0.083 Uiso 1 1 calc R . . . .
O2 O -0.5914(5) -0.2784(3) 0.8621(3) 0.1236(13) Uani 1 1 d . . . . .
C18 C -0.3771(5) -0.3330(3) 0.4611(2) 0.0750(9) Uani 1 1 d . . . . .
H18 H -0.378646 -0.338195 0.402958 0.090 Uiso 1 1 calc R . . . .
C21 C -0.7429(4) 0.0549(3) 0.6550(2) 0.0690(8) Uani 1 1 d . . . . .
H21 H -0.810915 0.023799 0.609895 0.083 Uiso 1 1 calc R . . . .
O7 O -0.085(3) 0.137(3) 0.570(2) 0.194(14) Uani 0.42(3) 1 d . . P A 1
C9 C -0.1736(5) -0.6562(3) 0.3218(2) 0.0752(9) Uani 1 1 d . . . . .
H9 H -0.233123 -0.609623 0.300277 0.090 Uiso 1 1 calc R . . . .
C1 C 0.2140(4) -1.1145(3) 0.0661(2) 0.0752(10) Uani 1 1 d . . . . .
H1 H 0.324138 -1.123956 0.065488 0.090 Uiso 1 1 calc R . . . .
C8 C -0.1122(5) -0.7370(3) 0.2684(2) 0.0728(9) Uani 1 1 d . . . . .
H8 H -0.129179 -0.744555 0.210647 0.087 Uiso 1 1 calc R . . . .
C2 C 0.1131(5) -1.1769(3) 0.0059(2) 0.0815(11) Uani 1 1 d . . . . .
H2 H 0.154647 -1.228109 -0.033673 0.098 Uiso 1 1 calc R . . . .
C3 C -0.0496(5) -1.1625(3) 0.0049(2) 0.0768(9) Uani 1 1 d . . . . .
H3 H -0.120142 -1.203864 -0.034796 0.092 Uiso 1 1 calc R . . . .
C22 C -0.7669(5) 0.1530(3) 0.6996(3) 0.0843(11) Uani 1 1 d . . . . .
H22 H -0.851099 0.189190 0.684732 0.101 Uiso 1 1 calc R . . . .
C23 C -0.6650(6) 0.1953(3) 0.7656(4) 0.1001(16) Uani 1 1 d . . . . .
H23 H -0.679181 0.260492 0.797086 0.120 Uiso 1 1 calc R . . . .
C24 C -0.5404(5) 0.1397(3) 0.7849(3) 0.0937(14) Uani 1 1 d . . . . .
H24 H -0.470082 0.169886 0.829344 0.112 Uiso 1 1 calc R . . . .
O8A O -0.3208(18) 0.1564(17) 0.6053(12) 0.150(8) Uani 0.42(3) 1 d . . P A 1
O4 O -0.5554(5) -0.0991(3) 0.8770(3) 0.1260(13) Uani 1 1 d . . . . .
O6A O -0.251(3) -0.0048(14) 0.5650(15) 0.165(9) Uani 0.42(3) 1 d . . P A 1
O5 O -0.160(3) 0.084(3) 0.6904(17) 0.156(11) Uani 0.42(3) 1 d . . P A 1
O5A O -0.1628(17) 0.0492(15) 0.6699(11) 0.118(5) Uani 0.58(3) 1 d . . P A 2
Cl2A Cl -0.1969(5) 0.0975(4) 0.6021(3) 0.0675(15) Uani 0.58(3) 1 d . . P A 2
O8 O -0.259(3) 0.1911(11) 0.6359(14) 0.221(9) Uani 0.58(3) 1 d . . P A 2
O7A O -0.051(2) 0.1166(17) 0.5586(10) 0.124(4) Uani 0.58(3) 1 d . . P A 2
O6 O -0.3329(15) 0.0417(13) 0.5526(7) 0.130(5) Uani 0.58(3) 1 d . . P A 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
Cd1 N5 2.288(2) . ?
Cd1 N2 2.350(2) 2_546 ?
Cd1 N1 2.306(2) 2_546 ?
Cd1 O1 2.490(3) . ?
Cd1 N6 2.320(3) . ?
Cd1 O5 2.49(3) . ?
Cd1 O5A 2.370(11) . ?
Cl2 O7 1.30(2) . ?
Cl2 O8A 1.281(14) . ?
Cl2 O6A 1.424(17) . ?
Cl2 O5 1.42(2) . ?
Cl1 O1 1.443(3) . ?
Cl1 O3 1.407(3) . ?
Cl1 O2 1.407(4) . ?
Cl1 O4 1.424(4) . ?
N5 C16 1.428(3) . ?
N5 C19 1.274(4) . ?
N2 C7 1.427(3) . ?
N2 C6 1.270(4) . ?
N1 C5 1.340(4) . ?
N1 C1 1.330(4) . ?
N3 N4 1.245(4) . ?
N3 C10 1.434(4) . ?
N4 C13 1.440(4) . ?
N6 C20 1.340(4) . ?
N6 C24 1.321(4) . ?
C16 C15 1.384(5) . ?
C16 C17 1.383(5) . ?
C5 C6 1.469(4) . ?
C5 C4 1.385(4) . ?
C12 H12 0.9300 . ?
C12 C7 1.386(4) . ?
C12 C11 1.390(4) . ?
C7 C8 1.389(5) . ?
C20 C19 1.470(4) . ?
C20 C21 1.384(4) . ?
C19 H19 0.9300 . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.383(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.381(5) . ?
C10 C9 1.394(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.382(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.381(5) . ?
C13 C18 1.366(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.388(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.376(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(5) . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.376(6) . ?
C3 H3 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.363(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(6) . ?
C24 H24 0.9300 . ?
O5A Cl2A 1.399(9) . ?
Cl2A O8 1.395(13) . ?
Cl2A O7A 1.424(16) . ?
Cl2A O6 1.443(10) . ?

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
N5 Cd1 N2 112.26(8) . 2_546 ?
N5 Cd1 N1 173.75(9) . 2_546 ?
N5 Cd1 O1 91.92(10) . . ?
N5 Cd1 N6 73.23(9) . . ?
N5 Cd1 O5 102.4(7) . . ?
N5 Cd1 O5A 93.6(5) . . ?
N2 Cd1 O1 79.28(9) 2_546 . ?
N2 Cd1 O5 80.7(6) 2_546 . ?
N2 Cd1 O5A 76.6(3) 2_546 . ?
N1 Cd1 N2 73.01(8) 2_546 2_546 ?
N1 Cd1 O1 85.73(10) 2_546 . ?
N1 Cd1 N6 102.94(9) 2_546 . ?
N1 Cd1 O5 81.5(7) 2_546 . ?
N1 Cd1 O5A 90.9(5) 2_546 . ?
N6 Cd1 N2 160.54(10) . 2_546 ?
N6 Cd1 O1 119.81(11) . . ?
N6 Cd1 O5 79.8(6) . . ?
N6 Cd1 O5A 84.5(3) . . ?
O5 Cd1 O1 158.7(6) . . ?
O5A Cd1 O1 155.6(4) . . ?
O7 Cl2 O6A 108.6(19) . . ?
O7 Cl2 O5 112.3(18) . . ?
O8A Cl2 O7 106.2(17) . . ?
O8A Cl2 O6A 110.4(14) . . ?
O8A Cl2 O5 115.3(16) . . ?
O5 Cl2 O6A 103.9(16) . . ?
O3 Cl1 O1 109.52(19) . . ?
O3 Cl1 O4 111.1(3) . . ?
O2 Cl1 O1 110.1(2) . . ?
O2 Cl1 O3 109.3(3) . . ?
O2 Cl1 O4 109.5(3) . . ?
O4 Cl1 O1 107.3(2) . . ?
C16 N5 Cd1 124.80(17) . . ?
C19 N5 Cd1 114.51(19) . . ?
C19 N5 C16 119.1(2) . . ?
C7 N2 Cd1 129.11(18) . 2_546 ?
C6 N2 Cd1 112.69(18) . 2_546 ?
C6 N2 C7 118.1(2) . . ?
C5 N1 Cd1 113.83(18) . 2_546 ?
C1 N1 Cd1 127.8(2) . 2_546 ?
C1 N1 C5 117.9(3) . . ?
N4 N3 C10 113.3(3) . . ?
Cl1 O1 Cd1 111.51(18) . . ?
N3 N4 C13 114.8(3) . . ?
C20 N6 Cd1 113.29(19) . . ?
C24 N6 Cd1 129.0(2) . . ?
C24 N6 C20 117.4(3) . . ?
C15 C16 N5 119.1(3) . . ?
C17 C16 N5 120.6(3) . . ?
C17 C16 C15 120.2(3) . . ?
N1 C5 C6 117.6(3) . . ?
N1 C5 C4 122.5(3) . . ?
C4 C5 C6 119.9(3) . . ?
C7 C12 H12 120.3 . . ?
C7 C12 C11 119.5(3) . . ?
C11 C12 H12 120.3 . . ?
C12 C7 N2 119.4(3) . . ?
C12 C7 C8 120.4(3) . . ?
C8 C7 N2 120.2(3) . . ?
N6 C20 C19 117.3(3) . . ?
N6 C20 C21 122.8(3) . . ?
C21 C20 C19 120.0(3) . . ?
N5 C19 C20 121.3(3) . . ?
N5 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
N2 C6 C5 122.2(3) . . ?
N2 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C11 C10 N3 115.7(3) . . ?
C11 C10 C9 120.2(3) . . ?
C9 C10 N3 124.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 119.9 . . ?
C15 C14 H14 120.4 . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14 120.4 . . ?
C14 C13 N4 124.5(3) . . ?
C18 C13 N4 114.8(3) . . ?
C18 C13 C14 120.7(3) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C13 C18 C17 120.5(3) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.4(3) . . ?
C22 C21 H21 120.8 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 120.1 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(3) . . ?
C2 C1 H1 118.5 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C4 C3 H3 120.8 . . ?
C2 C3 C4 118.4(3) . . ?
C2 C3 H3 120.8 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(3) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.8(3) . . ?
C24 C23 H23 120.6 . . ?
N6 C24 C23 123.8(4) . . ?
N6 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
Cl2 O5 Cd1 121.9(17) . . ?
Cl2A O5A Cd1 138.9(9) . . ?
O5A Cl2A O7A 109.4(9) . . ?
O5A Cl2A O6 110.8(9) . . ?
O8 Cl2A O5A 106.8(12) . . ?
O8 Cl2A O7A 110.3(13) . . ?
O8 Cl2A O6 102.0(9) . . ?
O7A Cl2A O6 116.9(10) . . ?

_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 -0.198 0.500 0.000 519.7 100.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 3.084
_oxdiff_exptl_absorpt_empirical_full_min 0.627



_publcif_funding_html            
;
;
