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

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

data_fyl-zn-tta-1022
_database_code_depnum_ccdc_archive 'CCDC 2143640'
loop_
_audit_author_name
_audit_author_address
'wen dai'
;FJU
China
;
_audit_update_record             
;
2022-01-21 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;
_audit_creation_date             2022-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C48 H16 Cl8 O20 Zn4)'
_chemical_formula_sum            'C24 H8 Cl4 O10 Zn2'
_chemical_formula_weight         728.84
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   22.732(2)
_cell_length_b                   6.1027(4)
_cell_length_c                   27.0602(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.429(6)
_cell_angle_gamma                90
_cell_volume                     3703.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2175
_cell_measurement_temperature    293.00(13)
_cell_measurement_theta_max      72.4050
_cell_measurement_theta_min      4.7020
_shelx_estimated_absorpt_T_max   1.00000
_shelx_estimated_absorpt_T_min   0.60159
_exptl_absorpt_coefficient_mu    4.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       leaf
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            10781
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.847
_diffrn_reflns_theta_min         3.311
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -12.00   1.00    2.00    --  -40.32 -57.00-180.00  100
  2  ω    -73.00  36.00   1.00    2.00    --  -40.32  77.00 120.00  109
  3  ω   -115.00 -16.00   1.00    2.00    --  -40.32 -38.00 -90.00   99
  4  ω     30.00 117.00   1.00    8.00    --  103.24-125.00 -90.00   87
  5  ω     74.00 176.00   1.00    8.00    --  103.24  61.00 -90.00  102
  6  ω     31.00 132.00   1.00    8.00    --  103.24 -61.00 -30.00  101
  7  ω     21.00 109.00   1.00    8.00    --  103.24 -94.00 -60.00   88
  8  ω     94.00 176.00   1.00    8.00    --  103.24 125.00 -90.00   82
  9  ω     22.00 156.00   1.00    8.00    --  103.24 -15.00 -90.00  134
 10  ω   -112.00 -12.00   1.00    2.00    --  -40.32 -57.00  60.00  100
 11  ω    -34.00   9.00   1.00    2.00    --   40.32 -38.00-120.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0640498000
_diffrn_orient_matrix_UB_12      0.0044291000
_diffrn_orient_matrix_UB_13      0.0293281000
_diffrn_orient_matrix_UB_21      0.0246741000
_diffrn_orient_matrix_UB_22      0.0138965000
_diffrn_orient_matrix_UB_23      -0.0496402000
_diffrn_orient_matrix_UB_31      -0.0024908000
_diffrn_orient_matrix_UB_32      0.2521187000
_diffrn_orient_matrix_UB_33      0.0021849000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2267
_reflns_number_total             3622
_reflns_odcompleteness_completeness 99.92
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (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         0.976
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0888
_refine_ls_restrained_S_all      1.086
_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)+(0.1248P)²+11.1816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2493
_refine_ls_wR_factor_ref         0.2817
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: Cl02(0.5) Cl03(0.5) Cl00(0.5) Cl1(0.5) C00I(0.5) C00J(0.5)
 C00K(0.5) C00L(0.5) C00M(0.5) H00M(0.5) C00N(0.5) H00N(0.5) C00O(0.5)
 C00P(0.5) H00P(0.5) C00R(0.5) H00R(0.5) C00S(0.5)
3.a Rotating group:
 O00D(H00A,H00B)
3.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00P(H00P), C00R(H00R)
;
_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 0.44340(7) 0.2454(2) 0.27015(3) 0.1188(6) Uani 1 1 d . . . . .
Cl02 Cl 0.40124(14) 0.4509(4) 0.51103(9) 0.0642(7) Uani 0.5 1 d . . P A 2
Cl03 Cl 0.41319(15) 0.5271(4) 0.54405(10) 0.0736(8) Uani 0.5 1 d . . P A 2
Cl00 Cl 0.33355(13) 0.8771(5) 0.52744(10) 0.0731(8) Uani 0.5 1 d . . P A 1
Cl1 Cl 0.33051(14) 0.8644(7) 0.47578(12) 0.0857(9) Uani 0.5 1 d . . P A 1
C006 C 0.4935(2) 0.9333(8) 0.44837(18) 0.0581(12) Uani 1 1 d . . . . .
C007 C 0.5400(3) 1.0769(8) 0.46954(16) 0.0598(13) Uani 1 1 d . . . . .
C008 C 0.4875(3) 0.8639(9) 0.39693(18) 0.0629(14) Uani 1 1 d . . . . .
O009 O 0.4982(3) 0.9953(14) 0.28133(16) 0.150(3) Uani 1 1 d . . . . .
O00A O 0.5649(5) 0.7661(10) 0.3023(2) 0.157(4) Uani 1 1 d . . . . .
O00B O 0.4034(5) 0.6685(11) 0.2971(2) 0.172(4) Uani 1 1 d . . . . .
C00C C 0.4380(6) 0.5889(18) 0.3296(3) 0.121(4) Uani 1 1 d . . . . .
O00D O 0.3700(4) 0.0921(13) 0.2782(3) 0.149(3) Uani 1 1 d . . . . .
H00A H 0.3570 0.1172 0.3084 0.224 Uiso 1 1 d GR . . . .
H00B H 0.3745 -0.0578 0.2800 0.224 Uiso 1 1 d GR . . . .
C00E C 0.5300(4) 0.8927(14) 0.3141(2) 0.093(2) Uani 1 1 d . . . . .
C00F C 0.5468(3) 1.1418(14) 0.5204(2) 0.091(2) Uani 1 1 d . . . . .
C00G C 0.5260(4) 0.9452(14) 0.3687(2) 0.106(3) Uani 1 1 d . . . . .
O00H O 0.4626(4) 0.422(2) 0.3272(2) 0.194(5) Uani 1 1 d . . . . .
C00I C 0.5541(5) 1.2235(15) 0.4389(3) 0.053(2) Uani 0.5 1 d . . P B 2
C00J C 0.4551(5) 0.6545(18) 0.3872(4) 0.054(2) Uani 0.5 1 d . . P A 2
C00K C 0.4323(4) 0.6185(15) 0.4707(3) 0.047(2) Uani 0.5 1 d . . P A 2
C00L C 0.4313(7) 0.784(2) 0.3718(4) 0.071(3) Uani 0.5 1 d . . P A 1
C00M C 0.5446(5) 1.1735(18) 0.3872(3) 0.060(3) Uani 0.5 1 d . . P B 2
H00M H 0.5498 1.2821 0.3642 0.072 Uiso 0.5 1 calc R . P B 2
C00N C 0.4321(5) 0.5397(16) 0.4219(3) 0.056(2) Uani 0.5 1 d . . P A 2
H00N H 0.4154 0.4031 0.4132 0.067 Uiso 0.5 1 calc R . P A 2
C00O C 0.5939(4) 1.0572(16) 0.4429(3) 0.053(2) Uani 0.5 1 d . . P B 1
C00P C 0.5894(6) 0.9791(19) 0.3934(3) 0.070(3) Uani 0.5 1 d . . P B 1
H00P H 0.6222 0.9517 0.3777 0.084 Uiso 0.5 1 calc R . P B 1
C00R C 0.3853(6) 0.790(2) 0.3972(4) 0.073(3) Uani 0.5 1 d . . P A 1
H00R H 0.3476 0.7498 0.3810 0.087 Uiso 0.5 1 calc R . P A 1
C00S C 0.3928(5) 0.8546(18) 0.4475(4) 0.063(3) Uani 0.5 1 d . . P A 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 O009 1.962(7) 1_545 ?
Zn01 O00A 1.942(6) 4_545 ?
Zn01 O00D 1.956(8) . ?
Zn01 O00H 1.874(8) . ?
Cl02 Cl03 1.004(3) . ?
Cl02 C00K 1.728(9) . ?
Cl03 C00I 1.724(9) 5_676 ?
Cl03 C00K 2.172(8) . ?
Cl00 Cl1 1.390(4) . ?
Cl00 C00O 1.759(11) 5_676 ?
Cl1 C00S 1.718(12) . ?
C006 C007 1.419(8) . ?
C006 C008 1.440(6) . ?
C006 C00F 1.421(8) 5_676 ?
C007 C00F 1.417(7) . ?
C007 C00I 1.296(11) . ?
C007 C00O 1.525(11) . ?
C008 C00G 1.346(9) . ?
C008 C00J 1.477(11) . ?
C008 C00L 1.432(14) . ?
O009 Zn01 1.962(7) 1_565 ?
O009 C00E 1.220(10) . ?
O00A Zn01 1.942(6) 4 ?
O00A C00E 1.189(11) . ?
O00B C00C 1.183(15) . ?
C00C O00H 1.171(16) . ?
C00C C00J 1.594(11) . ?
C00C C00L 1.673(14) . ?
O00D H00A 0.9275 . ?
O00D H00B 0.9208 . ?
C00E C00G 1.530(8) . ?
C00F C006 1.421(8) 5_676 ?
C00F C00K 1.544(12) 5_676 ?
C00F C00S 1.499(13) 5_676 ?
C00G C00M 1.517(13) . ?
C00G C00P 1.500(15) . ?
C00I Cl03 1.724(9) 5_676 ?
C00I C00M 1.414(12) . ?
C00J C00N 1.343(13) . ?
C00K C00F 1.544(12) 5_676 ?
C00K C00N 1.406(12) . ?
C00L C00R 1.341(19) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O Cl00 1.759(11) 5_676 ?
C00O C00P 1.411(13) . ?
C00P H00P 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00S 1.402(14) . ?
C00S C00F 1.499(13) 5_676 ?

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
O00A Zn01 O009 99.2(3) 4_545 1_545 ?
O00A Zn01 O00D 101.5(4) 4_545 . ?
O00D Zn01 O009 98.2(4) . 1_545 ?
O00H Zn01 O009 105.3(4) . 1_545 ?
O00H Zn01 O00A 139.9(5) . 4_545 ?
O00H Zn01 O00D 105.7(4) . . ?
Cl03 Cl02 C00K 102.0(4) . . ?
Cl02 Cl03 C00I 133.6(4) . 5_676 ?
Cl02 Cl03 C00K 51.1(3) . . ?
C00I Cl03 C00K 82.9(4) 5_676 . ?
Cl1 Cl00 C00O 111.1(4) . 5_676 ?
Cl00 Cl1 C00S 122.7(4) . . ?
C007 C006 C008 121.2(5) . . ?
C007 C006 C00F 118.0(4) . 5_676 ?
C00F C006 C008 120.8(5) 5_676 . ?
C006 C007 C00O 111.3(5) . . ?
C00F C007 C006 121.4(5) . . ?
C00F C007 C00O 120.8(6) . . ?
C00I C007 C006 114.4(6) . . ?
C00I C007 C00F 115.5(6) . . ?
C006 C008 C00J 113.1(6) . . ?
C00G C008 C006 118.2(5) . . ?
C00G C008 C00J 124.7(6) . . ?
C00G C008 C00L 117.9(7) . . ?
C00L C008 C006 119.6(7) . . ?
C00E O009 Zn01 142.8(6) . 1_565 ?
C00E O00A Zn01 110.7(6) . 4 ?
O00B C00C C00J 130.5(12) . . ?
O00B C00C C00L 95.2(11) . . ?
O00H C00C O00B 125.6(8) . . ?
O00H C00C C00J 103.4(11) . . ?
O00H C00C C00L 139.1(11) . . ?
Zn01 O00D H00A 114.8 . . ?
Zn01 O00D H00B 113.1 . . ?
H00A O00D H00B 99.5 . . ?
O009 C00E C00G 118.2(9) . . ?
O00A C00E O009 118.8(6) . . ?
O00A C00E C00G 122.9(8) . . ?
C006 C00F C00K 115.2(5) 5_676 5_676 ?
C006 C00F C00S 106.2(7) 5_676 5_676 ?
C007 C00F C006 120.6(5) . 5_676 ?
C007 C00F C00K 113.4(6) . 5_676 ?
C007 C00F C00S 120.8(6) . 5_676 ?
C008 C00G C00E 128.2(6) . . ?
C008 C00G C00M 108.9(7) . . ?
C008 C00G C00P 117.6(6) . . ?
C00M C00G C00E 117.0(6) . . ?
C00P C00G C00E 104.7(7) . . ?
C00C O00H Zn01 119.8(8) . . ?
C007 C00I Cl03 125.4(7) . 5_676 ?
C007 C00I C00M 118.1(8) . . ?
C00M C00I Cl03 116.4(7) . 5_676 ?
C008 C00J C00C 115.2(7) . . ?
C00N C00J C008 124.5(8) . . ?
C00N C00J C00C 119.4(8) . . ?
Cl02 C00K Cl03 26.88(16) . . ?
C00F C00K Cl02 127.6(6) 5_676 . ?
C00F C00K Cl03 101.8(5) 5_676 . ?
C00N C00K Cl02 116.9(7) . . ?
C00N C00K Cl03 143.2(7) . . ?
C00N C00K C00F 115.0(7) . 5_676 ?
C008 C00L C00C 113.1(11) . . ?
C00R C00L C008 117.2(9) . . ?
C00R C00L C00C 122.3(10) . . ?
C00G C00M H00M 119.5 . . ?
C00I C00M C00G 120.9(8) . . ?
C00I C00M H00M 119.5 . . ?
C00J C00N C00K 122.4(9) . . ?
C00J C00N H00N 118.8 . . ?
C00K C00N H00N 118.8 . . ?
C007 C00O Cl00 122.2(6) . 5_676 ?
C00P C00O Cl00 115.3(8) . 5_676 ?
C00P C00O C007 122.5(9) . . ?
C00G C00P H00P 123.7 . . ?
C00O C00P C00G 112.6(9) . . ?
C00O C00P H00P 123.7 . . ?
C00L C00R H00R 119.2 . . ?
C00L C00R C00S 121.6(11) . . ?
C00S C00R H00R 119.2 . . ?
C00F C00S Cl1 119.0(7) 5_676 . ?
C00R C00S Cl1 117.7(9) . . ?
C00R C00S C00F 121.4(10) . 5_676 ?

_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 1.418
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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_dw5
_database_code_depnum_ccdc_archive 'CCDC 2143641'
loop_
_audit_author_name
_audit_author_address
'wen dai'
;FJU
China
;
_audit_update_record             
;
2022-01-21 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;
_audit_creation_date             2022-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C128 H88 Cl16 Mn8 N8 O52)'
_chemical_formula_sum            'C32 H22 Cl4 Mn2 N2 O13'
_chemical_formula_weight         894.22
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mn 0.34779 0.73263 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740
83.75430 1.089599967
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2ac 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 -x+1/2,y,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x,y,z
7 x-1/2,-y,z-1/2
8 x-1/2,y,-z-1/2
9 x+1/2,y+1/2,z
10 x+1/2,-y+1/2,-z
11 -x+1,y+1/2,-z+1/2
12 -x+1,-y+1/2,z+1/2
13 -x+1/2,-y+1/2,-z
14 -x+1/2,y+1/2,z
15 x,-y+1/2,z-1/2
16 x,y+1/2,-z-1/2

_symmetry_Int_Tables_number      64
_cell_length_a                   28.8094(18)
_cell_length_b                   12.2544(8)
_cell_length_c                   21.0312(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7424.9(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293
_cell_oxdiff_measurement_reflns_used 2965
_cell_measurement_reflns_used    2963
_cell_measurement_theta_min      3.9530
_cell_measurement_theta_max      29.0080
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85551
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.5998
_exptl_crystal_description       needle
_exptl_crystal_F_000             3612.0942
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12725
_diffrn_reflns_theta_full        25.0252
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.61
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.9958
_diffrn_measured_fraction_theta_max 0.9958
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              34
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                2738
_reflns_number_total             3347
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         1.3465
_refine_diff_density_min         -0.8743
_refine_diff_density_rms         0.1315
_refine_ls_d_res_high            0.8401
_refine_ls_d_res_low             5.6383
_refine_ls_goodness_of_fit_ref   1.0669
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.0669
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0807P)²+67.3758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1802
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C23(H23a,H23b,H23c)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C16(H16)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.5 0.19700(8) 0.51502(5) 0.0265(3) Uani 1.000000 2 S T P
Mn2 Mn 0.5 0.38702(9) 0.38613(6) 0.0323(3) Uani 1.000000 2 S T P
Cl1 Cl 0.27762(4) 0.21976(10) 0.58902(7) 0.0376(4) Uani 1.000000 1 . . .
Cl2 Cl 0.23745(5) 0.40252(14) 0.67581(6) 0.0464(4) Uani 1.000000 1 . . .
O1 O 0.44353(12) 0.4093(3) 0.4534(2) 0.0443(10) Uani 1.000000 1 . . .
O2 O 0.45052(12) 0.3192(3) 0.5444(2) 0.0398(10) Uani 1.000000 1 . . .
O3 O 0.43517(12) 0.0686(3) 0.39147(17) 0.0386(9) Uani 1.000000 1 . . .
O4 O 0.43276(12) 0.1141(3) 0.49441(18) 0.0338(8) Uani 1.000000 1 . . .
O5 O 0.5 0.2138(4) 0.4077(3) 0.0320(12) Uani 1.000000 2 S T P
O6 O 0.4465(2) 0.3599(6) 0.3185(3) 0.100(2) Uani 1.000000 1 . . .
O7 O 0.5 0.5610(5) 0.3665(3) 0.0579(17) Uani 1.000000 2 S T P
O8 O 0.5 0.1022(5) 0.6010(3) 0.0401(13) Uani 1.000000 2 S T P
C1 C 0.37908(16) 0.4042(4) 0.5212(3) 0.0292(11) Uani 1.000000 1 . . .
C2 C 0.3563(2) 0.5 0.5 0.0265(15) Uani 1.000000 2 S T P
C3 C 0.3074(2) 0.5 0.5 0.0229(14) Uani 1.000000 2 S T P
C4 C 0.28206(15) 0.4231(4) 0.5370(2) 0.0241(10) Uani 1.000000 1 . . .
C5 C 0.30592(16) 0.3321(4) 0.5573(2) 0.0262(10) Uani 1.000000 1 . . .
C6 C 0.35397(17) 0.3211(4) 0.5472(3) 0.0317(12) Uani 1.000000 1 . . .
H6 H 0.36877(17) 0.2564(4) 0.5584(3) 0.0380(14) Uiso 1.000000 1 R . .
C7 C 0.42912(16) 0.3776(4) 0.5058(3) 0.0323(12) Uani 1.000000 1 . . .
C11 C 0.13527(15) 0.4550(4) 0.5531(2) 0.0258(10) Uani 1.000000 1 . . .
C12 C 0.1582(2) 0.5 0.5 0.0218(14) Uani 1.000000 2 S T P
C13 C 0.2074(2) 0.5 0.5 0.0221(13) Uani 1.000000 2 S T P
C14 C 0.23286(15) 0.4473(4) 0.5491(2) 0.0241(10) Uani 1.000000 1 . . .
C15 C 0.20920(16) 0.4263(4) 0.6052(2) 0.0280(11) Uani 1.000000 1 . . .
C16 C 0.16072(17) 0.4282(4) 0.6061(2) 0.0311(11) Uani 1.000000 1 . . .
H16 H 0.14527(17) 0.4110(4) 0.6436(2) 0.0374(14) Uiso 1.000000 1 R . .
C17 C 0.41547(16) 0.0768(4) 0.4450(3) 0.0292(11) Uani 1.000000 1 . . .
N N 0.3792(7) 0.3462(14) 0.2776(9) 0.194(6) Uiso 1.000000 1 . . .
C20 C 0.4175(6) 0.3476(12) 0.2852(7) 0.126(4) Uiso 1.000000 1 . . .
C21 C 0.3408(5) 0.3174(13) 0.2299(8) 0.155(5) Uiso 1.000000 1 . . .
H21a H 0.3110(5) 0.3330(13) 0.2483(8) 0.232(8) Uiso 1.000000 1 R . .
H21b H 0.3447(5) 0.3600(13) 0.1919(8) 0.232(8) Uiso 1.000000 1 R . .
H21c H 0.3426(5) 0.2412(13) 0.2195(8) 0.232(8) Uiso 1.000000 1 R . .
C22 C 0.3592(7) 0.4020(18) 0.3376(11) 0.225(9) Uiso 1.000000 1 . . .
H22a H 0.3260(7) 0.4042(18) 0.3348(11) 0.337(13) Uiso 1.000000 1 R . .
H22b H 0.3682(7) 0.3615(18) 0.3747(11) 0.337(13) Uiso 1.000000 1 R . .
H22c H 0.3711(7) 0.4751(18) 0.3405(11) 0.337(13) Uiso 1.000000 1 R . .
C23 C 0.4256(9) 0.258(3) 0.2293(13) 0.282(12) Uiso 1.000000 1 . . .
H23a H 0.3984(9) 0.253(3) 0.2031(13) 0.423(18) Uiso 1.000000 1 R . .
H23b H 0.4517(9) 0.279(3) 0.2037(13) 0.423(18) Uiso 1.000000 1 R . .
H23c H 0.4316(9) 0.188(3) 0.2480(13) 0.423(18) Uiso 1.000000 1 R . .


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
Mn1 O2 2.158(4) 6_655 ?
Mn1 O2 2.158(4) . ?
Mn1 O4 2.230(3) . ?
Mn1 O4 2.230(3) 6_655 ?
Mn1 O5 2.266(5) . ?
Mn1 O8 2.149(6) . ?
Mn2 O1 2.174(4) 6_655 ?
Mn2 O1 2.174(4) . ?
Mn2 O5 2.171(5) . ?
Mn2 O6 2.124(5) . ?
Mn2 O6 2.124(5) 6_655 ?
Mn2 O7 2.171(6) . ?
Cl1 C5 1.733(5) . ?
Cl2 C15 1.719(5) . ?
O1 C7 1.238(7) . ?
O2 C7 1.247(7) . ?
O3 C17 1.264(6) . ?
O4 C17 1.241(6) . ?
O6 C20 1.100(17) . ?
C1 C2 1.417(6) . ?
C1 C6 1.364(7) . ?
C1 C7 1.513(6) . ?
C2 C3 1.409(9) . ?
C3 C4 1.423(6) . ?
C3 C4 1.423(6) 2_566 ?
C4 C5 1.378(7) . ?
C4 C14 1.470(6) . ?
C5 C6 1.407(7) . ?
C11 C12 1.409(6) . ?
C11 C16 1.375(7) . ?
C11 C17 1.513(6) 13_556 ?
C12 C13 1.418(9) . ?
C13 C14 1.421(6) 2_566 ?
C13 C14 1.421(6) . ?
C14 C15 1.387(7) . ?
C15 C16 1.397(7) . ?
N C20 1.114(19) . ?
N C21 1.54(2) . ?
N C22 1.55(2) . ?
C20 C23 1.63(3) . ?

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
O2 Mn1 O2 82.68(19) . 6_655 ?
O4 Mn1 O2 161.02(14) 6_655 . ?
O4 Mn1 O2 78.35(13) 6_655 6_655 ?
O4 Mn1 O2 161.02(14) . 6_655 ?
O4 Mn1 O2 78.35(13) . . ?
O4 Mn1 O4 120.62(19) 6_655 . ?
O5 Mn1 O2 102.86(15) . 6_655 ?
O5 Mn1 O2 102.86(15) . . ?
O5 Mn1 O4 81.24(12) . 6_655 ?
O5 Mn1 O4 81.24(12) . . ?
O8 Mn1 O2 97.71(17) . . ?
O8 Mn1 O2 97.71(17) . 6_655 ?
O8 Mn1 O4 85.25(13) . . ?
O8 Mn1 O4 85.25(13) . 6_655 ?
O8 Mn1 O5 152.5(2) . . ?
O1 Mn2 O1 96.9(2) 6_655 . ?
O5 Mn2 O1 89.21(15) . 6_655 ?
O5 Mn2 O1 89.21(15) . . ?
O6 Mn2 O1 85.0(2) . . ?
O6 Mn2 O1 85.0(2) 6_655 6_655 ?
O6 Mn2 O1 177.5(2) 6_655 . ?
O6 Mn2 O1 177.5(2) . 6_655 ?
O6 Mn2 O5 89.3(2) . . ?
O6 Mn2 O5 89.3(2) 6_655 . ?
O6 Mn2 O6 93.1(4) 6_655 . ?
O7 Mn2 O1 90.05(16) . 6_655 ?
O7 Mn2 O1 90.05(16) . . ?
O7 Mn2 O5 178.9(2) . . ?
O7 Mn2 O6 91.5(2) . 6_655 ?
O7 Mn2 O6 91.5(2) . . ?
C7 O1 Mn2 142.2(4) . . ?
C7 O2 Mn1 122.5(4) . 6_655 ?
C17 O4 Mn1 132.8(3) . . ?
Mn2 O5 Mn1 107.3(2) . . ?
C20 O6 Mn2 177.0(10) . . ?
C6 C1 C2 120.0(5) . . ?
C7 C1 C2 123.5(5) . . ?
C7 C1 C6 115.5(4) . . ?
C1 C2 C1 124.8(6) 2_566 . ?
C3 C2 C1 117.6(3) . 2_566 ?
C3 C2 C1 117.6(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 C2 120.9(3) 2_566 . ?
C4 C3 C4 118.3(6) 2_566 . ?
C5 C4 C3 116.7(4) . . ?
C14 C4 C3 117.1(4) . . ?
C14 C4 C5 126.2(4) . . ?
C4 C5 Cl1 121.8(4) . . ?
C6 C5 Cl1 116.4(4) . . ?
C6 C5 C4 121.5(5) . . ?
C5 C6 C1 120.7(5) . . ?
O2 C7 O1 126.4(5) . . ?
C1 C7 O1 116.3(5) . . ?
C1 C7 O2 117.0(5) . . ?
C16 C11 C12 119.1(4) . . ?
C17 C11 C12 125.1(4) 13_556 . ?
C17 C11 C16 115.6(4) 13_556 . ?
C11 C12 C11 124.1(6) 2_566 . ?
C13 C12 C11 117.9(3) . . ?
C13 C12 C11 117.9(3) . 2_566 ?
C14 C13 C12 121.0(3) . . ?
C14 C13 C12 121.0(3) 2_566 . ?
C14 C13 C14 117.9(6) 2_566 . ?
C13 C14 C4 117.6(4) . . ?
C15 C14 C4 125.7(4) . . ?
C15 C14 C13 116.7(4) . . ?
C14 C15 Cl2 122.3(4) . . ?
C16 C15 Cl2 117.6(4) . . ?
C16 C15 C14 120.0(4) . . ?
C15 C16 C11 121.7(5) . . ?
O4 C17 O3 126.5(4) . . ?
C11 C17 O3 116.0(4) 13_556 . ?
C11 C17 O4 117.4(4) 13_556 . ?
C21 N C20 144(2) . . ?
C22 N C20 104.2(19) . . ?
C22 N C21 111.5(16) . . ?
N C20 O6 148(2) . . ?
C23 C20 O6 116.2(17) . . ?
C23 C20 N 91.7(17) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
