# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2101868'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong Cong'
;shenyang university of chemical technology
China
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;
_audit_creation_date             2021-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C96 H80 Cd12 O80), 4(H2 O), 1.33(O)'
_chemical_formula_sum            'C48 H56 Cd6 O50'
_chemical_formula_weight         2107.32
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.184(2)
_cell_length_b                   13.6565(13)
_cell_length_c                   14.5002(15)
_cell_angle_alpha                90
_cell_angle_beta                 113.959(3)
_cell_angle_gamma                90
_cell_volume                     3290.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5508
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.688
_shelx_estimated_absorpt_T_min   0.688
_exptl_absorpt_coefficient_mu    2.023
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18273
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.032
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_min         2.760
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2228
_reflns_number_total             2888
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.094
_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)+(0.0443P)²+10.5455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0997
_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: O1(0.33333)
3.a Free rotating group:
 O12(H12A,H12B)
3.b Rotating group:
 O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.6706(4) 0.5758(4) 0.5731(5) 0.0246(14) Uani 1 1 d . . . . .
C2 C 0.5905(3) 0.5915(4) 0.4865(4) 0.0209(13) Uani 1 1 d . . . . .
C3 C 0.5561(3) 0.6830(4) 0.4695(4) 0.0205(13) Uani 1 1 d . . . . .
H3 H 0.582622 0.734500 0.511938 0.025 Uiso 1 1 calc R . . . .
C4 C 0.4824(3) 0.6995(4) 0.3900(4) 0.0182(13) Uani 1 1 d . . . . .
C5 C 0.4429(3) 0.6222(4) 0.3273(4) 0.0209(13) Uani 1 1 d . . . . .
H5 H 0.393096 0.631906 0.274073 0.025 Uiso 1 1 calc R . . . .
C6 C 0.4783(3) 0.5308(4) 0.3448(4) 0.0201(13) Uani 1 1 d . . . . .
C7 C 0.5515(3) 0.5134(4) 0.4228(4) 0.0205(13) Uani 1 1 d . . . . .
H7 H 0.574493 0.451306 0.433161 0.025 Uiso 1 1 calc R . . . .
C8 C 0.4486(4) 0.8007(4) 0.3686(4) 0.0198(13) Uani 1 1 d . . . . .
C9 C 0.4692(3) 0.3731(4) 0.2680(4) 0.0202(13) Uani 1 1 d . . . . .
C10 C 0.4390(3) 0.2851(4) 0.2848(4) 0.0189(13) Uani 1 1 d . . . . .
H10 H 0.397991 0.284965 0.307492 0.023 Uiso 1 1 calc R . . . .
C11 C 0.4698(3) 0.1965(4) 0.2677(4) 0.0169(12) Uani 1 1 d . . . . .
C12 C 0.4290(3) 0.1048(4) 0.2810(4) 0.0186(13) Uani 1 1 d . . . . .
Cd1 Cd 0.500000 1.000000 0.500000 0.0245(2) Uani 1 2 d S T P . .
Cd2 Cd 0.31942(3) -0.06096(3) 0.22550(3) 0.02238(16) Uani 1 1 d . . . . .
O0AA O 0.7010(2) 0.6459(3) 0.6339(3) 0.0266(10) Uani 1 1 d . . . . .
O2 O 0.7068(3) 0.4964(3) 0.5829(3) 0.0393(12) Uani 1 1 d . . . . .
O3 O 0.4965(2) 0.8714(3) 0.3978(3) 0.0262(10) Uani 1 1 d . . . . .
O4 O 0.3737(3) 0.8091(3) 0.3217(3) 0.0309(10) Uani 1 1 d . . . . .
O5 O 0.4335(2) 0.4584(3) 0.2790(3) 0.0248(10) Uani 1 1 d . . . . .
O6 O 0.4032(3) 0.0462(3) 0.2068(3) 0.0317(11) Uani 1 1 d . . . . .
O7 O 0.4191(3) 0.0905(3) 0.3600(3) 0.0306(10) Uani 1 1 d . . . . .
O8 O 0.2560(3) -0.0160(4) 0.3295(4) 0.0534(14) Uani 1 1 d . . . . .
H8A H 0.204345 -0.046052 0.312522 0.080 Uiso 1 1 d GR . . . .
H8B H 0.240505 0.051516 0.324114 0.080 Uiso 1 1 d GR . . . .
O9 O 0.3530(3) -0.1517(3) 0.1046(3) 0.0378(11) Uani 1 1 d . . . . .
H9A H 0.348656 -0.216756 0.110801 0.057 Uiso 1 1 d GR . . . .
H9B H 0.405287 -0.144897 0.116757 0.057 Uiso 1 1 d GR . . . .
O10 O 0.6070(3) 1.0628(3) 0.4826(3) 0.0487(14) Uani 1 1 d . . . . .
H10A H 0.598803 1.071937 0.415545 0.073 Uiso 1 1 d GR . . . .
H10B H 0.656011 1.055201 0.542990 0.073 Uiso 1 1 d GR . . . .
O12 O 0.7578(3) 0.8308(4) 0.6034(4) 0.0478(13) Uani 1 1 d . . . . .
H12A H 0.729960 0.847550 0.542660 0.072 Uiso 1 1 d G . . . .
H12B H 0.727033 0.793045 0.618383 0.072 Uiso 1 1 d G . . . .
O1 O 0.2053(10) -0.1463(11) 0.4238(12) 0.060(4) Uiso 0.3333 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.503(8) . ?
C1 Cd2 2.718(6) 8_556 ?
C1 O0AA 1.266(7) . ?
C1 O2 1.247(7) . ?
C2 C3 1.374(8) . ?
C2 C7 1.401(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(8) . ?
C4 C5 1.388(8) . ?
C4 C8 1.493(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(8) . ?
C6 C7 1.373(8) . ?
C6 O5 1.386(7) . ?
C7 H7 0.9300 . ?
C8 O3 1.253(7) . ?
C8 O4 1.256(7) . ?
C9 C9 1.413(11) 2_655 ?
C9 C10 1.384(8) . ?
C9 O5 1.373(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.397(7) . ?
C11 C11 1.390(11) 2_655 ?
C11 C12 1.506(8) . ?
C12 O6 1.268(7) . ?
C12 O7 1.245(7) . ?
Cd1 O3 2.282(4) 5_676 ?
Cd1 O3 2.282(4) . ?
Cd1 O7 2.321(4) 1_565 ?
Cd1 O7 2.321(4) 5_666 ?
Cd1 O10 2.232(5) . ?
Cd1 O10 2.232(5) 5_676 ?
Cd2 O0AA 2.328(4) 8_455 ?
Cd2 O2 2.410(4) 8_455 ?
Cd2 O4 2.225(4) 1_545 ?
Cd2 O6 2.207(4) . ?
Cd2 O8 2.322(5) . ?
Cd2 O9 2.419(4) . ?
O8 H8A 0.9608 . ?
O8 H8B 0.9586 . ?
O9 H9A 0.9000 . ?
O9 H9B 0.8987 . ?
O10 H10A 0.9310 . ?
O10 H10B 0.9680 . ?
O12 H12A 0.8499 . ?
O12 H12B 0.8511 . ?

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
C2 C1 Cd2 175.5(4) . 8_556 ?
O0AA C1 C2 118.4(5) . . ?
O0AA C1 Cd2 58.7(3) . 8_556 ?
O2 C1 C2 120.5(5) . . ?
O2 C1 Cd2 62.4(3) . 8_556 ?
O2 C1 O0AA 121.1(5) . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 C7 120.1(5) . . ?
C7 C2 C1 120.1(5) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 C8 120.1(5) . . ?
C5 C4 C8 120.5(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 O5 114.8(5) . . ?
C7 C6 C5 122.1(5) . . ?
C7 C6 O5 123.0(5) . . ?
C2 C7 H7 120.9 . . ?
C6 C7 C2 118.3(5) . . ?
C6 C7 H7 120.9 . . ?
O3 C8 C4 118.1(5) . . ?
O3 C8 O4 124.4(5) . . ?
O4 C8 C4 117.5(5) . . ?
C10 C9 C9 119.7(3) . 2_655 ?
O5 C9 C9 121.7(3) . 2_655 ?
O5 C9 C10 118.4(5) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 116.4(5) . . ?
C11 C11 C10 119.9(3) 2_655 . ?
C11 C11 C12 123.5(3) 2_655 . ?
O6 C12 C11 116.6(5) . . ?
O7 C12 C11 120.7(5) . . ?
O7 C12 O6 122.7(5) . . ?
O3 Cd1 O3 180.0 5_676 . ?
O3 Cd1 O7 90.07(14) 5_676 5_666 ?
O3 Cd1 O7 89.93(14) . 5_666 ?
O3 Cd1 O7 89.93(14) 5_676 1_565 ?
O3 Cd1 O7 90.07(14) . 1_565 ?
O7 Cd1 O7 180.0 1_565 5_666 ?
O10 Cd1 O3 88.95(16) . 5_676 ?
O10 Cd1 O3 91.06(16) . . ?
O10 Cd1 O3 88.94(16) 5_676 . ?
O10 Cd1 O3 91.05(16) 5_676 5_676 ?
O10 Cd1 O7 91.81(16) . 5_666 ?
O10 Cd1 O7 88.19(16) 5_676 5_666 ?
O10 Cd1 O7 91.81(16) 5_676 1_565 ?
O10 Cd1 O7 88.19(16) . 1_565 ?
O10 Cd1 O10 180.0 . 5_676 ?
O0AA Cd2 C1 27.71(16) 8_455 8_455 ?
O0AA Cd2 O2 55.00(14) 8_455 8_455 ?
O0AA Cd2 O9 77.20(15) 8_455 . ?
O2 Cd2 C1 27.30(15) 8_455 8_455 ?
O2 Cd2 O9 86.69(16) 8_455 . ?
O4 Cd2 C1 119.46(17) 1_545 8_455 ?
O4 Cd2 O0AA 91.85(15) 1_545 8_455 ?
O4 Cd2 O2 146.71(15) 1_545 8_455 ?
O4 Cd2 O8 90.81(18) 1_545 . ?
O4 Cd2 O9 82.40(15) 1_545 . ?
O6 Cd2 C1 117.30(17) . 8_455 ?
O6 Cd2 O0AA 141.71(15) . 8_455 ?
O6 Cd2 O2 92.33(16) . 8_455 ?
O6 Cd2 O4 116.93(16) . 1_545 ?
O6 Cd2 O8 117.01(17) . . ?
O6 Cd2 O9 81.99(15) . . ?
O8 Cd2 C1 87.42(18) . 8_455 ?
O8 Cd2 O0AA 85.07(16) . 8_455 ?
O8 Cd2 O2 89.29(18) . 8_455 ?
O8 Cd2 O9 160.74(16) . . ?
O9 Cd2 C1 80.41(16) . 8_455 ?
C1 O0AA Cd2 93.5(3) . 8_556 ?
C1 O2 Cd2 90.3(4) . 8_556 ?
C8 O3 Cd1 130.2(4) . . ?
C8 O4 Cd2 121.3(4) . 1_565 ?
C9 O5 C6 120.8(4) . . ?
C12 O6 Cd2 110.5(4) . . ?
C12 O7 Cd1 127.7(4) . 1_545 ?
Cd2 O8 H8A 114.4 . . ?
Cd2 O8 H8B 114.1 . . ?
H8A O8 H8B 99.5 . . ?
Cd2 O9 H9A 112.0 . . ?
Cd2 O9 H9B 111.3 . . ?
H9A O9 H9B 102.2 . . ?
Cd1 O10 H10A 113.1 . . ?
Cd1 O10 H10B 112.4 . . ?
H10A O10 H10B 131.1 . . ?
H12A O12 H12B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 179.8(5) . . . . ?
C1 C2 C7 C6 179.8(5) . . . . ?
C2 C1 O0AA Cd2 -176.0(5) . . . 8_556 ?
C2 C1 O2 Cd2 176.0(5) . . . 8_556 ?
C2 C3 C4 C5 0.4(8) . . . . ?
C2 C3 C4 C8 -175.9(5) . . . . ?
C3 C2 C7 C6 -0.7(8) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C3 C4 C8 O3 24.1(8) . . . . ?
C3 C4 C8 O4 -156.4(5) . . . . ?
C4 C5 C6 C7 0.3(9) . . . . ?
C4 C5 C6 O5 179.1(5) . . . . ?
C4 C8 O3 Cd1 -123.6(5) . . . . ?
C4 C8 O4 Cd2 -151.9(4) . . . 1_565 ?
C5 C4 C8 O3 -152.1(5) . . . . ?
C5 C4 C8 O4 27.4(8) . . . . ?
C5 C6 C7 C2 0.4(9) . . . . ?
C5 C6 O5 C9 161.1(5) . . . . ?
C7 C2 C3 C4 0.4(9) . . . . ?
C7 C6 O5 C9 -20.1(8) . . . . ?
C8 C4 C5 C6 175.6(5) . . . . ?
C9 C9 C10 C11 1.0(10) 2_655 . . . ?
C9 C9 O5 C6 -61.8(9) 2_655 . . . ?
C9 C10 C11 C11 -1.0(9) . . . 2_655 ?
C9 C10 C11 C12 -175.8(5) . . . . ?
C10 C9 O5 C6 123.7(6) . . . . ?
C10 C11 C12 O6 125.2(6) . . . . ?
C10 C11 C12 O7 -52.3(7) . . . . ?
C11 C11 C12 O6 -49.4(9) 2_655 . . . ?
C11 C11 C12 O7 133.1(7) 2_655 . . . ?
C11 C12 O6 Cd2 -165.2(4) . . . . ?
C11 C12 O7 Cd1 -96.1(5) . . . 1_545 ?
O0AA C1 C2 C3 6.3(8) . . . . ?
O0AA C1 C2 C7 -174.3(5) . . . . ?
O0AA C1 O2 Cd2 -2.2(6) . . . 8_556 ?
O2 C1 C2 C3 -172.0(6) . . . . ?
O2 C1 C2 C7 7.4(9) . . . . ?
O2 C1 O0AA Cd2 2.3(6) . . . 8_556 ?
O3 C8 O4 Cd2 27.5(8) . . . 1_565 ?
O4 C8 O3 Cd1 56.9(8) . . . . ?
O5 C6 C7 C2 -178.3(5) . . . . ?
O5 C9 C10 C11 175.6(5) . . . . ?
O6 C12 O7 Cd1 86.6(7) . . . 1_545 ?
O7 C12 O6 Cd2 12.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_1023_18_0m
_database_code_depnum_ccdc_archive 'CCDC 2101871'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong Cong'
;shenyang university of chemical technology
China
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;
_audit_creation_date             2021-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H14 Ca3 O22'
_chemical_formula_sum            'C24 H22 Ca3 O22'
_chemical_formula_weight         782.65
_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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.9374(2)
_cell_length_b                   22.5281(5)
_cell_length_c                   19.6837(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.9800(10)
_cell_angle_gamma                90
_cell_volume                     3514.97(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0696 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.3877.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48264
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5692
_reflns_number_total             7169
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.912
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7169
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.069
_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)+(0.1057P)²+3.4557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1747
_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. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: O6(0.5) O7(0.5)
4.a Rotating group:
 O00E(H00A,H00B), O00M(H00C,H00D), O00O(H00E,H00F)
4.b Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C015(H015),
 C018(H018), C01B(H01B)
;
_atom_sites_solution_hydrogens   mixed
_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
Ca01 Ca 1.12177(7) 0.22081(3) 0.19661(3) 0.02520(16) Uani 1 1 d . . . . .
Ca02 Ca 0.26919(8) 0.63969(3) 0.23169(3) 0.02996(17) Uani 1 1 d . . . . .
Ca03 Ca 0.89976(9) 0.36762(3) 0.15850(3) 0.03300(18) Uani 1 1 d . . . . .
O004 O 0.9013(3) 0.24733(10) 0.61545(11) 0.0308(5) Uani 1 1 d . . . . .
O005 O 1.0593(3) 0.63413(10) 0.32214(11) 0.0297(5) Uani 1 1 d . . . . .
O006 O 0.9384(3) 0.21185(10) 0.29457(11) 0.0308(5) Uani 1 1 d . . . . .
O007 O 0.3142(3) 0.29369(10) 0.60922(11) 0.0323(5) Uani 1 1 d . . . . .
O008 O 0.7184(3) 0.63414(10) 0.26974(12) 0.0327(5) Uani 1 1 d . . . . .
O009 O 0.3076(3) 0.26679(10) 0.28546(12) 0.0325(5) Uani 1 1 d . . . . .
O00A O 1.1761(3) 0.32538(10) 0.15147(12) 0.0330(5) Uani 1 1 d . . . . .
O00B O 0.9756(3) 0.42783(10) 0.47394(12) 0.0374(6) Uani 1 1 d . . . . .
O00C O 0.9485(3) 0.30434(11) 0.25865(11) 0.0343(5) Uani 1 1 d . . . . .
O00D O 0.2941(3) 0.21686(11) 0.53710(12) 0.0385(6) Uani 1 1 d . . . . .
O00E O 0.3723(3) 0.71073(11) 0.31647(13) 0.0389(6) Uani 1 1 d . . . . .
H00A H 0.467570 0.697738 0.337127 0.058 Uiso 1 1 d GR . . . .
H00B H 0.301706 0.713155 0.349919 0.058 Uiso 1 1 d GR . . . .
O00F O 0.6342(3) 0.44375(11) 0.48058(12) 0.0395(6) Uani 1 1 d . . . . .
O00G O 0.4438(3) 0.69185(12) 0.16127(12) 0.0405(6) Uani 1 1 d . . . . .
O00H O 0.3566(3) 0.36199(11) 0.26109(13) 0.0401(6) Uani 1 1 d . . . . .
O00I O 1.0838(3) 0.55553(11) 0.25594(13) 0.0397(6) Uani 1 1 d . . . . .
O00J O 0.8457(4) 0.17404(11) 0.54348(13) 0.0442(6) Uani 1 1 d . . . . .
O00K O 0.4834(3) 0.58403(12) 0.28742(17) 0.0491(7) Uani 1 1 d . . . . .
O00M O 1.0445(4) 0.43291(13) 0.23757(15) 0.0534(7) Uani 1 1 d . . . . .
H00C H 1.045570 0.470247 0.221315 0.080 Uiso 1 1 d GR . . . .
H00D H 1.154648 0.423660 0.242094 0.080 Uiso 1 1 d GR . . . .
C00N C 0.9187(4) 0.28867(14) 0.37710(16) 0.0280(6) Uani 1 1 d . . . . .
O00O O 0.6221(4) 0.33484(17) 0.1770(2) 0.0699(9) Uani 1 1 d . . . . .
H00E H 0.621241 0.299404 0.201686 0.105 Uiso 1 1 d GR . . . .
H00F H 0.564364 0.360406 0.205409 0.105 Uiso 1 1 d GR . . . .
C00P C 0.8812(4) 0.22758(15) 0.55515(17) 0.0318(7) Uani 1 1 d . . . . .
C00Q C 0.3269(4) 0.27063(15) 0.55101(17) 0.0302(7) Uani 1 1 d . . . . .
C00R C 0.8933(4) 0.46847(14) 0.43174(16) 0.0315(7) Uani 1 1 d . . . . .
C00S C 0.9329(4) 0.26767(15) 0.30508(16) 0.0292(6) Uani 1 1 d . . . . .
C00T C 0.8979(4) 0.24911(14) 0.43016(16) 0.0295(6) Uani 1 1 d . . . . .
H00T H 0.881264 0.208090 0.420868 0.035 Uiso 1 1 calc R . . . .
C00U C 0.9016(4) 0.26961(14) 0.49701(16) 0.0289(6) Uani 1 1 d . . . . .
C00V C 0.3861(4) 0.30938(15) 0.49503(16) 0.0302(7) Uani 1 1 d . . . . .
C00W C 1.0203(4) 0.58151(14) 0.30497(16) 0.0296(7) Uani 1 1 d . . . . .
C00X C 0.9394(4) 0.34909(15) 0.39074(17) 0.0309(7) Uani 1 1 d . . . . .
H00X H 0.950438 0.376561 0.354623 0.037 Uiso 1 1 calc R . . . .
C00Y C 0.9263(4) 0.32961(15) 0.51091(16) 0.0305(7) Uani 1 1 d . . . . .
H00Y H 0.931075 0.343696 0.556456 0.037 Uiso 1 1 calc R . . . .
C00Z C 0.3488(4) 0.29459(14) 0.42700(17) 0.0295(6) Uani 1 1 d . . . . .
H00Z H 0.287788 0.259318 0.415914 0.035 Uiso 1 1 calc R . . . .
C010 C 0.4787(4) 0.36013(15) 0.51123(17) 0.0323(7) Uani 1 1 d . . . . .
H010 H 0.502889 0.370570 0.557472 0.039 Uiso 1 1 calc R . . . .
C011 C 0.9068(4) 0.54643(14) 0.34859(16) 0.0292(6) Uani 1 1 d . . . . .
C012 C 0.4007(4) 0.33141(15) 0.37562(17) 0.0304(7) Uani 1 1 d . . . . .
C013 C 0.9437(4) 0.36844(14) 0.45723(17) 0.0303(7) Uani 1 1 d . . . . .
C014 C 0.7193(4) 0.47600(15) 0.43275(17) 0.0335(7) Uani 1 1 d . . . . .
C015 C 0.6401(4) 0.51704(15) 0.39057(17) 0.0340(7) Uani 1 1 d . . . . .
H015 H 0.521107 0.521483 0.390942 0.041 Uiso 1 1 calc R . . . .
C016 C 0.7307(4) 0.55224(14) 0.34727(17) 0.0308(7) Uani 1 1 d . . . . .
C017 C 0.3513(4) 0.31864(15) 0.30263(17) 0.0319(7) Uani 1 1 d . . . . .
C018 C 0.9854(4) 0.50380(14) 0.39029(16) 0.0315(7) Uani 1 1 d . . . . .
H018 H 1.104330 0.498978 0.390184 0.038 Uiso 1 1 calc R . . . .
C019 C 0.5359(4) 0.39560(15) 0.45949(17) 0.0327(7) Uani 1 1 d . . . . .
C01A C 0.6383(4) 0.59403(14) 0.29850(18) 0.0322(7) Uani 1 1 d . . . . .
C01B C 0.4964(4) 0.38220(15) 0.39165(17) 0.0323(7) Uani 1 1 d . . . . .
H01B H 0.533714 0.407182 0.356577 0.039 Uiso 1 1 calc R . . . .
O2 O 1.0291(8) 0.43587(19) 0.0759(2) 0.1036(16) Uani 1 1 d . . . . .
O3 O 0.7181(6) 0.4551(2) 0.1491(3) 0.1000(14) Uani 1 1 d . U . . .
O6 O 0.3083(8) 0.5697(3) 0.1419(3) 0.0580(16) Uani 0.5 1 d . . P . .
O7 O 0.1941(12) 0.6002(3) 0.1200(3) 0.072(2) Uani 0.5 1 d . . P . .


_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
Ca01 Ca02 3.9264(9) 2_645 ?
Ca01 O004 2.416(2) 4_565 ?
Ca01 O005 2.441(2) 2_745 ?
Ca01 O006 2.484(2) . ?
Ca01 O007 2.382(2) 4_665 ?
Ca01 O008 2.403(2) 2_745 ?
Ca01 O009 2.457(2) 1_655 ?
Ca01 O00A 2.562(2) . ?
Ca01 O00C 2.664(2) . ?
Ca02 O005 2.504(2) 1_455 ?
Ca02 O006 2.353(2) 2_655 ?
Ca02 O00E 2.424(3) . ?
Ca02 O00G 2.328(2) . ?
Ca02 O00I 2.462(2) 1_455 ?
Ca02 O00K 2.340(3) . ?
Ca02 C00W 2.828(3) 1_455 ?
Ca02 O6 2.401(5) . ?
Ca02 O7 2.417(7) . ?
Ca03 O004 2.725(2) 4_565 ?
Ca03 O00A 2.402(2) . ?
Ca03 O00C 2.447(2) . ?
Ca03 O00J 2.468(3) 4_565 ?
Ca03 O00M 2.392(3) . ?
Ca03 O00O 2.370(3) . ?
Ca03 O2 2.496(4) . ?
Ca03 O3 2.443(5) . ?
O004 C00P 1.270(4) . ?
O005 C00W 1.267(4) . ?
O006 C00S 1.275(4) . ?
O007 C00Q 1.267(4) . ?
O008 C01A 1.256(4) . ?
O009 C017 1.260(4) . ?
O00B C00R 1.378(4) . ?
O00B C013 1.398(4) . ?
O00C C00S 1.243(4) . ?
O00D C00Q 1.266(4) . ?
O00E H00A 0.8892 . ?
O00E H00B 0.8883 . ?
O00F C014 1.392(4) . ?
O00F C019 1.387(4) . ?
O00H C017 1.276(4) . ?
O00I C00W 1.256(4) . ?
O00J C00P 1.257(4) . ?
O00K C01A 1.258(4) . ?
O00M H00C 0.9002 . ?
O00M H00D 0.8985 . ?
C00N C00S 1.504(4) . ?
C00N C00T 1.389(4) . ?
C00N C00X 1.396(5) . ?
O00O H00E 0.9343 . ?
O00O H00F 0.9381 . ?
C00P C00U 1.501(4) . ?
C00Q C00V 1.500(5) . ?
C00R C014 1.393(5) . ?
C00R C018 1.377(5) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.393(4) . ?
C00U C00Y 1.391(5) . ?
C00V C00Z 1.397(5) . ?
C00V C010 1.387(5) . ?
C00W C011 1.501(4) . ?
C00X H00X 0.9500 . ?
C00X C013 1.378(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C013 1.384(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C012 1.387(5) . ?
C010 H010 0.9500 . ?
C010 C019 1.389(5) . ?
C011 C016 1.402(5) . ?
C011 C018 1.390(5) . ?
C012 C017 1.497(5) . ?
C012 C01B 1.400(5) . ?
C014 C015 1.373(5) . ?
C015 H015 0.9500 . ?
C015 C016 1.391(5) . ?
C016 C01A 1.507(5) . ?
C018 H018 0.9500 . ?
C019 C01B 1.389(5) . ?
C01B H01B 0.9500 . ?
O6 O7 1.199(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
O004 Ca01 Ca02 79.46(6) 4_565 2_645 ?
O004 Ca01 O005 74.76(8) 4_565 2_745 ?
O004 Ca01 O006 95.96(8) 4_565 . ?
O004 Ca01 O009 137.10(8) 4_565 1_655 ?
O004 Ca01 O00A 68.09(8) 4_565 . ?
O004 Ca01 O00C 73.73(7) 4_565 . ?
O005 Ca01 Ca02 38.00(5) 2_745 2_645 ?
O005 Ca01 O006 71.83(7) 2_745 . ?
O005 Ca01 O009 140.50(8) 2_745 1_655 ?
O005 Ca01 O00A 142.31(8) 2_745 . ?
O005 Ca01 O00C 108.68(8) 2_745 . ?
O006 Ca01 Ca02 34.62(5) . 2_645 ?
O006 Ca01 O00A 117.39(8) . . ?
O006 Ca01 O00C 50.52(7) . . ?
O007 Ca01 Ca02 138.10(6) 4_665 2_645 ?
O007 Ca01 O004 91.88(8) 4_665 4_565 ?
O007 Ca01 O005 100.12(8) 4_665 2_745 ?
O007 Ca01 O006 166.74(8) 4_665 . ?
O007 Ca01 O008 74.83(8) 4_665 2_745 ?
O007 Ca01 O009 100.84(8) 4_665 1_655 ?
O007 Ca01 O00A 75.51(8) 4_665 . ?
O007 Ca01 O00C 142.53(8) 4_665 . ?
O008 Ca01 Ca02 86.48(6) 2_745 2_645 ?
O008 Ca01 O004 141.03(8) 2_745 4_565 ?
O008 Ca01 O005 71.94(8) 2_745 2_745 ?
O008 Ca01 O006 92.43(8) 2_745 . ?
O008 Ca01 O009 81.81(8) 2_745 1_655 ?
O008 Ca01 O00A 138.30(8) 2_745 . ?
O008 Ca01 O00C 136.50(8) 2_745 . ?
O009 Ca01 Ca02 113.37(6) 1_655 2_645 ?
O009 Ca01 O006 80.57(8) 1_655 . ?
O009 Ca01 O00A 75.74(8) 1_655 . ?
O009 Ca01 O00C 71.41(8) 1_655 . ?
O00A Ca01 Ca02 134.67(5) . 2_645 ?
O00A Ca01 O00C 67.04(7) . . ?
O00C Ca01 Ca02 74.18(5) . 2_645 ?
O005 Ca02 Ca01 36.89(5) 1_455 2_655 ?
O005 Ca02 C00W 26.60(8) 1_455 1_455 ?
O006 Ca02 Ca01 36.86(5) 2_655 2_655 ?
O006 Ca02 O005 72.94(8) 2_655 1_455 ?
O006 Ca02 O00E 84.41(8) 2_655 . ?
O006 Ca02 O00I 98.97(9) 2_655 1_455 ?
O006 Ca02 C00W 86.13(9) 2_655 1_455 ?
O006 Ca02 O6 114.1(2) 2_655 . ?
O006 Ca02 O7 85.3(2) 2_655 . ?
O00E Ca02 Ca01 71.95(6) . 2_655 ?
O00E Ca02 O005 75.93(8) . 1_455 ?
O00E Ca02 O00I 123.98(9) . 1_455 ?
O00E Ca02 C00W 100.07(9) . 1_455 ?
O00G Ca02 Ca01 119.02(7) . 2_655 ?
O00G Ca02 O005 152.51(9) . 1_455 ?
O00G Ca02 O006 87.26(9) . 2_655 ?
O00G Ca02 O00E 83.48(9) . . ?
O00G Ca02 O00I 152.16(9) . 1_455 ?
O00G Ca02 O00K 96.26(10) . . ?
O00G Ca02 C00W 172.14(9) . 1_455 ?
O00G Ca02 O6 77.83(17) . . ?
O00G Ca02 O7 76.75(19) . . ?
O00I Ca02 Ca01 78.29(6) 1_455 2_655 ?
O00I Ca02 O005 52.92(7) 1_455 1_455 ?
O00I Ca02 C00W 26.33(9) 1_455 1_455 ?
O00K Ca02 Ca01 130.52(8) . 2_655 ?
O00K Ca02 O005 97.70(9) . 1_455 ?
O00K Ca02 O006 163.13(10) . 2_655 ?
O00K Ca02 O00E 79.62(10) . . ?
O00K Ca02 O00I 85.62(9) . 1_455 ?
O00K Ca02 C00W 91.29(9) . 1_455 ?
O00K Ca02 O6 82.8(2) . . ?
O00K Ca02 O7 111.6(2) . . ?
C00W Ca02 Ca01 56.37(7) 1_455 2_655 ?
O6 Ca02 Ca01 134.84(17) . 2_655 ?
O6 Ca02 O005 127.37(15) . 1_455 ?
O6 Ca02 O00E 152.70(17) . . ?
O6 Ca02 O00I 74.85(16) . 1_455 ?
O6 Ca02 C00W 101.05(16) . 1_455 ?
O6 Ca02 O7 28.8(2) . . ?
O7 Ca02 Ca01 109.6(2) . 2_655 ?
O7 Ca02 O005 119.1(2) . 1_455 ?
O7 Ca02 O00E 158.09(18) . . ?
O7 Ca02 O00I 76.77(18) . 1_455 ?
O7 Ca02 C00W 98.47(19) . 1_455 ?
O00A Ca03 O004 65.59(7) . 4_565 ?
O00A Ca03 O00C 73.08(8) . . ?
O00A Ca03 O00J 84.97(9) . 4_565 ?
O00A Ca03 O2 78.39(14) . . ?
O00A Ca03 O3 148.49(14) . . ?
O00C Ca03 O004 72.17(7) . 4_565 ?
O00C Ca03 O00J 122.02(8) . 4_565 ?
O00C Ca03 O2 146.10(15) . . ?
O00J Ca03 O004 49.96(7) 4_565 4_565 ?
O00J Ca03 O2 72.23(13) 4_565 . ?
O00M Ca03 O004 140.99(9) . 4_565 ?
O00M Ca03 O00A 82.63(10) . . ?
O00M Ca03 O00C 77.50(9) . . ?
O00M Ca03 O00J 152.33(11) . 4_565 ?
O00M Ca03 O2 81.08(14) . . ?
O00M Ca03 O3 79.33(13) . . ?
O00O Ca03 O004 76.77(10) . 4_565 ?
O00O Ca03 O00A 138.13(11) . . ?
O00O Ca03 O00C 78.68(12) . . ?
O00O Ca03 O00J 84.50(12) . 4_565 ?
O00O Ca03 O00M 120.69(12) . . ?
O00O Ca03 O2 135.17(17) . . ?
O00O Ca03 O3 73.33(15) . . ?
O2 Ca03 O004 111.98(11) . 4_565 ?
O3 Ca03 O004 139.05(12) . 4_565 ?
O3 Ca03 O00C 126.77(14) . . ?
O3 Ca03 O00J 99.42(13) . 4_565 ?
O3 Ca03 O2 73.45(17) . . ?
Ca01 O004 Ca03 95.25(8) 4_566 4_566 ?
C00P O004 Ca01 140.7(2) . 4_566 ?
C00P O004 Ca03 87.44(19) . 4_566 ?
Ca01 O005 Ca02 105.11(8) 2_755 1_655 ?
C00W O005 Ca01 125.0(2) . 2_755 ?
C00W O005 Ca02 91.13(19) . 1_655 ?
Ca02 O006 Ca01 108.52(9) 2_645 . ?
C00S O006 Ca01 94.14(19) . . ?
C00S O006 Ca02 133.4(2) . 2_645 ?
C00Q O007 Ca01 132.9(2) . 4_466 ?
C01A O008 Ca01 137.1(2) . 2_755 ?
C017 O009 Ca01 136.8(2) . 1_455 ?
Ca03 O00A Ca01 99.99(8) . . ?
C00R O00B C013 114.8(2) . . ?
Ca03 O00C Ca01 96.09(8) . . ?
C00S O00C Ca01 86.63(19) . . ?
C00S O00C Ca03 164.1(2) . . ?
Ca02 O00E H00A 110.3 . . ?
Ca02 O00E H00B 110.3 . . ?
H00A O00E H00B 103.6 . . ?
C019 O00F C014 119.4(3) . . ?
C00W O00I Ca02 93.32(19) . 1_655 ?
C00P O00J Ca03 99.8(2) . 4_566 ?
C01A O00K Ca02 131.7(2) . . ?
Ca03 O00M H00C 110.9 . . ?
Ca03 O00M H00D 110.7 . . ?
H00C O00M H00D 103.0 . . ?
C00T C00N C00S 121.6(3) . . ?
C00T C00N C00X 119.9(3) . . ?
C00X C00N C00S 118.3(3) . . ?
Ca03 O00O H00E 112.2 . . ?
Ca03 O00O H00F 112.8 . . ?
H00E O00O H00F 101.5 . . ?
O004 C00P Ca03 67.13(18) . 4_566 ?
O004 C00P C00U 118.6(3) . . ?
O00J C00P Ca03 55.38(17) . 4_566 ?
O00J C00P O004 121.5(3) . . ?
O00J C00P C00U 119.9(3) . . ?
C00U C00P Ca03 168.4(2) . 4_566 ?
O007 C00Q C00V 117.9(3) . . ?
O00D C00Q O007 124.3(3) . . ?
O00D C00Q C00V 117.8(3) . . ?
O00B C00R C014 120.8(3) . . ?
C018 C00R O00B 119.5(3) . . ?
C018 C00R C014 119.7(3) . . ?
O006 C00S C00N 117.9(3) . . ?
O00C C00S O006 122.0(3) . . ?
O00C C00S C00N 119.9(3) . . ?
C00N C00T H00T 120.0 . . ?
C00N C00T C00U 120.0(3) . . ?
C00U C00T H00T 120.0 . . ?
C00T C00U C00P 120.9(3) . . ?
C00Y C00U C00P 118.9(3) . . ?
C00Y C00U C00T 120.2(3) . . ?
C00Z C00V C00Q 120.4(3) . . ?
C010 C00V C00Q 119.6(3) . . ?
C010 C00V C00Z 120.0(3) . . ?
O005 C00W Ca02 62.27(17) . 1_655 ?
O005 C00W C011 119.1(3) . . ?
O00I C00W Ca02 60.35(17) . 1_655 ?
O00I C00W O005 122.6(3) . . ?
O00I C00W C011 118.1(3) . . ?
C011 C00W Ca02 172.6(2) . 1_655 ?
C00N C00X H00X 120.4 . . ?
C013 C00X C00N 119.2(3) . . ?
C013 C00X H00X 120.4 . . ?
C00U C00Y H00Y 120.6 . . ?
C013 C00Y C00U 118.9(3) . . ?
C013 C00Y H00Y 120.6 . . ?
C00V C00Z H00Z 120.0 . . ?
C012 C00Z C00V 120.0(3) . . ?
C012 C00Z H00Z 120.0 . . ?
C00V C010 H010 120.2 . . ?
C00V C010 C019 119.7(3) . . ?
C019 C010 H010 120.2 . . ?
C016 C011 C00W 124.6(3) . . ?
C018 C011 C00W 115.9(3) . . ?
C018 C011 C016 119.5(3) . . ?
C00Z C012 C017 120.8(3) . . ?
C00Z C012 C01B 120.2(3) . . ?
C01B C012 C017 119.0(3) . . ?
C00X C013 O00B 121.4(3) . . ?
C00X C013 C00Y 121.8(3) . . ?
C00Y C013 O00B 116.7(3) . . ?
O00F C014 C00R 117.6(3) . . ?
C015 C014 O00F 122.5(3) . . ?
C015 C014 C00R 119.8(3) . . ?
C014 C015 H015 119.4 . . ?
C014 C015 C016 121.3(3) . . ?
C016 C015 H015 119.4 . . ?
C011 C016 C01A 121.4(3) . . ?
C015 C016 C011 118.8(3) . . ?
C015 C016 C01A 119.7(3) . . ?
O009 C017 O00H 123.8(3) . . ?
O009 C017 C012 119.4(3) . . ?
O00H C017 C012 116.9(3) . . ?
C00R C018 C011 120.9(3) . . ?
C00R C018 H018 119.6 . . ?
C011 C018 H018 119.6 . . ?
O00F C019 C010 115.5(3) . . ?
O00F C019 C01B 123.6(3) . . ?
C01B C019 C010 120.9(3) . . ?
O008 C01A O00K 124.3(3) . . ?
O008 C01A C016 119.7(3) . . ?
O00K C01A C016 115.9(3) . . ?
C012 C01B H01B 120.4 . . ?
C019 C01B C012 119.2(3) . . ?
C019 C01B H01B 120.4 . . ?
O7 O6 Ca02 76.3(4) . . ?
O6 O7 Ca02 74.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca01 O004 C00P Ca03 95.2(3) 4_566 . . 4_566 ?
Ca01 O004 C00P O00J 106.0(4) 4_566 . . . ?
Ca01 O004 C00P C00U -73.7(4) 4_566 . . . ?
Ca01 O005 C00W Ca02 109.41(19) 2_755 . . 1_655 ?
Ca01 O005 C00W O00I 107.2(3) 2_755 . . . ?
Ca01 O005 C00W C011 -78.9(3) 2_755 . . . ?
Ca01 O006 C00S O00C 27.8(3) . . . . ?
Ca01 O006 C00S C00N -148.0(2) . . . . ?
Ca01 O007 C00Q O00D -35.8(5) 4_466 . . . ?
Ca01 O007 C00Q C00V 144.8(2) 4_466 . . . ?
Ca01 O008 C01A O00K 119.6(4) 2_755 . . . ?
Ca01 O008 C01A C016 -63.6(4) 2_755 . . . ?
Ca01 O009 C017 O00H -28.7(5) 1_455 . . . ?
Ca01 O009 C017 C012 151.4(2) 1_455 . . . ?
Ca01 O00C C00S O006 -25.8(3) . . . . ?
Ca01 O00C C00S C00N 150.0(3) . . . . ?
Ca02 O005 C00W O00I -2.2(3) 1_655 . . . ?
Ca02 O005 C00W C011 171.7(3) 1_655 . . . ?
Ca02 O006 C00S O00C -92.6(4) 2_645 . . . ?
Ca02 O006 C00S C00N 91.5(3) 2_645 . . . ?
Ca02 O00I C00W O005 2.3(3) 1_655 . . . ?
Ca02 O00I C00W C011 -171.7(2) 1_655 . . . ?
Ca02 O00K C01A O008 -13.6(6) . . . . ?
Ca02 O00K C01A C016 169.5(2) . . . . ?
Ca03 O004 C00P O00J 10.8(3) 4_566 . . . ?
Ca03 O004 C00P C00U -168.8(3) 4_566 . . . ?
Ca03 O00C C00S O006 74.7(9) . . . . ?
Ca03 O00C C00S C00N -109.5(8) . . . . ?
Ca03 O00J C00P O004 -12.2(4) 4_566 . . . ?
Ca03 O00J C00P C00U 167.5(2) 4_566 . . . ?
Ca03 C00P C00U C00T 56.4(12) 4_566 . . . ?
Ca03 C00P C00U C00Y -122.9(11) 4_566 . . . ?
O004 C00P C00U C00T 173.4(3) . . . . ?
O004 C00P C00U C00Y -5.9(5) . . . . ?
O005 C00W C011 C016 79.7(4) . . . . ?
O005 C00W C011 C018 -103.3(3) . . . . ?
O007 C00Q C00V C00Z -157.7(3) . . . . ?
O007 C00Q C00V C010 22.4(5) . . . . ?
O00B C00R C014 O00F 3.8(4) . . . . ?
O00B C00R C014 C015 179.6(3) . . . . ?
O00B C00R C018 C011 -178.1(3) . . . . ?
O00D C00Q C00V C00Z 22.9(5) . . . . ?
O00D C00Q C00V C010 -157.1(3) . . . . ?
O00F C014 C015 C016 174.5(3) . . . . ?
O00F C019 C01B C012 177.9(3) . . . . ?
O00I C00W C011 C016 -106.1(4) . . . . ?
O00I C00W C011 C018 70.9(4) . . . . ?
O00J C00P C00U C00T -6.2(5) . . . . ?
O00J C00P C00U C00Y 174.5(3) . . . . ?
C00N C00T C00U C00P -179.4(3) . . . . ?
C00N C00T C00U C00Y -0.1(5) . . . . ?
C00N C00X C013 O00B 175.6(3) . . . . ?
C00N C00X C013 C00Y -0.7(5) . . . . ?
C00P C00U C00Y C013 -179.5(3) . . . . ?
C00Q C00V C00Z C012 178.5(3) . . . . ?
C00Q C00V C010 C019 179.0(3) . . . . ?
C00R O00B C013 C00X 42.7(4) . . . . ?
C00R O00B C013 C00Y -140.8(3) . . . . ?
C00R C014 C015 C016 -1.1(5) . . . . ?
C00S C00N C00T C00U 173.8(3) . . . . ?
C00S C00N C00X C013 -173.6(3) . . . . ?
C00T C00N C00S O006 -5.3(4) . . . . ?
C00T C00N C00S O00C 178.8(3) . . . . ?
C00T C00N C00X C013 1.8(5) . . . . ?
C00T C00U C00Y C013 1.2(5) . . . . ?
C00U C00Y C013 O00B -177.3(3) . . . . ?
C00U C00Y C013 C00X -0.9(5) . . . . ?
C00V C00Z C012 C017 -175.6(3) . . . . ?
C00V C00Z C012 C01B 2.5(5) . . . . ?
C00V C010 C019 O00F -177.0(3) . . . . ?
C00V C010 C019 C01B 2.4(5) . . . . ?
C00W C011 C016 C015 -179.8(3) . . . . ?
C00W C011 C016 C01A 2.3(5) . . . . ?
C00W C011 C018 C00R -179.1(3) . . . . ?
C00X C00N C00S O006 170.0(3) . . . . ?
C00X C00N C00S O00C -5.9(4) . . . . ?
C00X C00N C00T C00U -1.4(5) . . . . ?
C00Z C00V C010 C019 -0.9(5) . . . . ?
C00Z C012 C017 O009 -21.3(5) . . . . ?
C00Z C012 C017 O00H 158.8(3) . . . . ?
C00Z C012 C01B C019 -1.0(5) . . . . ?
C010 C00V C00Z C012 -1.6(5) . . . . ?
C010 C019 C01B C012 -1.5(5) . . . . ?
C011 C016 C01A O008 -16.8(5) . . . . ?
C011 C016 C01A O00K 160.3(3) . . . . ?
C013 O00B C00R C014 70.3(4) . . . . ?
C013 O00B C00R C018 -112.5(3) . . . . ?
C014 O00F C019 C010 169.7(3) . . . . ?
C014 O00F C019 C01B -9.8(5) . . . . ?
C014 C00R C018 C011 -0.9(5) . . . . ?
C014 C015 C016 C011 -1.8(5) . . . . ?
C014 C015 C016 C01A 176.1(3) . . . . ?
C015 C016 C01A O008 165.4(3) . . . . ?
C015 C016 C01A O00K -17.5(5) . . . . ?
C016 C011 C018 C00R -1.9(5) . . . . ?
C017 C012 C01B C019 177.1(3) . . . . ?
C018 C00R C014 O00F -173.3(3) . . . . ?
C018 C00R C014 C015 2.4(5) . . . . ?
C018 C011 C016 C015 3.3(5) . . . . ?
C018 C011 C016 C01A -174.6(3) . . . . ?
C019 O00F C014 C00R -106.2(4) . . . . ?
C019 O00F C014 C015 78.1(4) . . . . ?
C01B C012 C017 O009 160.6(3) . . . . ?
C01B C012 C017 O00H -19.3(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.941 -0.797 -0.203 1258.4 171.3 ?
2 0.000 0.158 0.250 0.0 0.0 ?
3 0.000 0.342 0.750 0.0 0.0 ?
4 0.000 0.658 0.250 0.0 0.0 ?
5 0.000 0.842 0.750 0.0 0.0 ?
6 0.025 0.008 0.000 0.0 -0.0 ?
7 0.025 0.492 0.500 0.0 0.0 ?
8 0.025 0.508 0.490 0.0 0.0 ?
9 0.025 0.992 0.990 0.0 0.0 ?
10 0.075 0.217 0.600 0.0 0.0 ?
11 0.075 0.283 0.100 0.0 0.0 ?
12 0.125 0.233 0.300 0.0 0.0 ?
13 0.125 0.267 0.800 0.0 0.0 ?
14 0.200 0.683 0.330 0.0 0.0 ?
15 0.200 0.817 0.830 0.0 0.0 ?
16 0.250 0.200 0.720 0.0 -0.0 ?
17 0.250 0.300 0.220 0.0 -0.0 ?
18 0.250 0.708 0.860 0.0 0.0 ?
19 0.250 0.792 0.360 0.0 0.0 ?
20 0.275 0.192 0.720 0.0 0.0 ?
21 0.275 0.308 0.220 0.0 0.0 ?
22 0.300 0.225 0.460 0.0 0.0 ?
23 0.300 0.275 0.960 0.0 0.0 ?
24 0.350 0.158 0.300 0.0 0.0 ?
25 0.350 0.342 0.800 0.0 0.0 ?
26 0.400 0.158 0.290 0.0 0.0 ?
27 0.400 0.342 0.790 0.0 0.0 ?
28 0.450 0.158 0.100 0.0 0.0 ?
29 0.450 0.342 0.600 0.0 0.0 ?
30 0.475 0.158 0.190 0.0 0.0 ?
31 0.475 0.342 0.690 0.0 0.0 ?
32 0.487 0.650 0.320 0.0 0.0 ?
33 0.487 0.850 0.820 0.0 0.0 ?
34 0.512 0.150 0.180 0.0 0.0 ?
35 0.500 0.250 0.390 0.0 0.0 ?
36 0.500 0.250 0.890 0.0 0.0 ?
37 0.512 0.350 0.680 0.0 0.0 ?
38 0.500 0.750 0.110 0.0 0.0 ?
39 0.500 0.750 0.610 0.0 0.0 ?
40 0.525 0.658 0.310 0.0 0.0 ?
41 0.525 0.842 0.810 0.0 0.0 ?
42 0.550 0.658 0.400 0.0 0.0 ?
43 0.550 0.842 0.900 0.0 0.0 ?
44 0.600 0.658 0.210 0.0 0.0 ?
45 0.600 0.842 0.710 0.0 0.0 ?
46 0.650 0.658 0.200 0.0 0.0 ?
47 0.650 0.842 0.700 0.0 0.0 ?
48 0.700 0.725 0.040 0.0 0.0 ?
49 0.700 0.775 0.540 0.0 0.0 ?
50 0.725 0.692 0.780 0.0 0.0 ?
51 0.725 0.808 0.280 0.0 0.0 ?
52 0.750 0.208 0.640 0.0 0.0 ?
53 0.750 0.292 0.140 0.0 0.0 ?
54 0.750 0.700 0.780 0.0 -0.0 ?
55 0.750 0.800 0.280 0.0 -0.0 ?
56 0.800 0.183 0.170 0.0 0.0 ?
57 0.800 0.317 0.670 0.0 0.0 ?
58 0.875 0.733 0.200 0.0 0.0 ?
59 0.875 0.767 0.700 0.0 0.0 ?
60 0.925 0.717 0.900 0.0 0.0 ?
61 0.925 0.783 0.400 0.0 0.0 ?
62 0.975 0.008 0.010 0.0 0.0 ?
63 0.975 0.492 0.510 0.0 0.0 ?
64 0.975 0.508 0.500 0.0 -0.0 ?
65 0.975 0.992 0.000 0.0 0.0 ?

_smtbx_masks_void_probe_radius   0.01
_smtbx_masks_void_truncation_radius 0.01
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_0910_7_0m
_database_code_depnum_ccdc_archive 'CCDC 2101870'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong Cong'
;shenyang university of chemical technology
China
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;
_audit_creation_date             2021-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H9 O16.5 Zn3'
_chemical_formula_sum            'C24 H13 O17 Zn3'
_chemical_formula_weight         769.45
_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'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2364(5)
_cell_length_b                   13.3601(8)
_cell_length_c                   29.3596(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.623(2)
_cell_angle_gamma                90
_cell_volume                     4007.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    150.02
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  0.028
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0763 before and 0.0617 after correction.
The Ratio of minimum to maximum transmission is 0.3986.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            63223
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.152
_diffrn_ambient_temperature      150.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6141
_reflns_number_total             7900
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.178
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7900
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      2.487
_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)+(0.1140P)²+5.8080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1878
_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) groups
2. Restrained distances
 O1-O2
 5 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
Uanis(O019) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O00O) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O00F) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O019) = Uanis(O00O) = Uanis(O00F)
4. Others
 Fixed Sof: O1(0.75) O2(0.75)
5.a Ternary CH refined with riding coordinates:
 O004(H004)
5.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00V(H00V), C011(H011),
 C012(H012), C017(H017)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 1.08190(5) 0.73718(4) 0.61969(2) 0.03572(17) Uani 1 1 d . . . . .
Zn02 Zn 0.88126(5) 0.02431(4) 0.41808(2) 0.03561(17) Uani 1 1 d . . . . .
Zn03 Zn 0.62512(6) 0.40694(4) 0.85171(2) 0.04198(18) Uani 1 1 d . . . . .
O004 O 0.9351(3) 0.1150(2) 0.37097(11) 0.0358(7) Uani 1 1 d . . . . .
H004 H 0.877018 0.099234 0.343233 0.054 Uiso 1 1 calc R . . . .
O005 O 0.2588(3) 0.0615(3) 0.61011(11) 0.0421(8) Uani 1 1 d . . . . .
O006 O 0.5516(3) 0.4136(3) 0.54248(12) 0.0439(8) Uani 1 1 d . . . . .
O007 O 0.9201(3) 0.6571(3) 0.60240(13) 0.0458(8) Uani 1 1 d . . . . .
O008 O 0.8151(4) 0.0784(3) 0.47371(12) 0.0441(8) Uani 1 1 d . . . . .
O009 O 0.5900(4) 0.3395(3) 0.62938(12) 0.0483(9) Uani 1 1 d . . . . .
O00A O 0.2281(3) 0.6457(3) 0.60737(13) 0.0504(9) Uani 1 1 d . . . . .
O00B O 0.9885(4) 0.0772(3) 0.56204(12) 0.0473(9) Uani 1 1 d . . . . .
O00C O 0.4193(4) 0.2120(3) 0.81099(12) 0.0520(9) Uani 1 1 d . . . . .
O00D O 0.9150(4) 0.2220(3) 0.45898(14) 0.0565(10) Uani 1 1 d . . . . .
O00F O 0.5872(6) 0.3123(4) 0.7980(2) 0.0890(9) Uani 1 1 d . U . . .
O00G O 0.2333(5) 0.0047(4) 0.68068(14) 0.0646(11) Uani 1 1 d . . . . .
O00H O 0.3311(4) 0.7887(4) 0.6148(2) 0.0801(16) Uani 1 1 d . . . . .
C00J C 0.7854(5) 0.2136(4) 0.52280(17) 0.0378(10) Uani 1 1 d . . . . .
C00K C 0.6423(4) 0.3378(3) 0.55184(16) 0.0347(10) Uani 1 1 d . . . . .
C00L C 0.6887(5) 0.6472(4) 0.59155(16) 0.0377(10) Uani 1 1 d . . . . .
C00M C 0.7920(5) 0.1678(3) 0.56598(17) 0.0382(10) Uani 1 1 d . . . . .
C00N C 0.5666(5) 0.5050(4) 0.56496(16) 0.0364(10) Uani 1 1 d . . . . .
O00O O 0.8150(6) 0.4269(4) 0.8326(2) 0.0890(9) Uani 1 1 d . U . . .
C00P C 0.7096(5) 0.3001(4) 0.51641(16) 0.0397(10) Uani 1 1 d . . . . .
H00P H 0.704385 0.332867 0.487632 0.048 Uiso 1 1 calc R . . . .
C00Q C 0.6856(4) 0.5508(4) 0.57325(16) 0.0373(10) Uani 1 1 d . . . . .
H00Q H 0.764311 0.517605 0.566677 0.045 Uiso 1 1 calc R . . . .
C00R C 0.6530(5) 0.2938(4) 0.59477(16) 0.0366(10) Uani 1 1 d . . . . .
C00S C 0.7274(5) 0.2080(4) 0.60143(16) 0.0400(10) Uani 1 1 d . . . . .
H00S H 0.733896 0.176699 0.630538 0.048 Uiso 1 1 calc R . . . .
C00T C 0.5719(5) 0.6941(4) 0.60175(18) 0.0423(11) Uani 1 1 d . . . . .
H00T H 0.574146 0.760374 0.613556 0.051 Uiso 1 1 calc R . . . .
C00U C 0.8435(5) 0.1693(4) 0.48228(17) 0.0394(10) Uani 1 1 d . . . . .
C00V C 0.4499(5) 0.5503(4) 0.57612(16) 0.0382(10) Uani 1 1 d . . . . .
H00V H 0.368904 0.516219 0.570899 0.046 Uiso 1 1 calc R . . . .
C00W C 0.4536(5) 0.6455(4) 0.59488(17) 0.0405(11) Uani 1 1 d . . . . .
C00X C 0.3299(5) 0.6971(5) 0.60647(18) 0.0477(13) Uani 1 1 d . . . . .
C00Y C 0.8145(5) 0.7048(4) 0.60015(18) 0.0452(12) Uani 1 1 d . . . . .
C00Z C 0.5246(5) 0.2770(4) 0.65835(18) 0.0447(12) Uani 1 1 d . . . . .
C010 C 0.2805(5) 0.0627(4) 0.65324(19) 0.0493(13) Uani 1 1 d . . . . .
C011 C 0.4386(5) 0.2042(4) 0.64112(17) 0.0452(12) Uani 1 1 d . . . . .
H011 H 0.424453 0.195040 0.609101 0.054 Uiso 1 1 calc R . . . .
C012 C 0.5457(5) 0.2928(4) 0.70463(17) 0.0464(12) Uani 1 1 d . . . . .
H012 H 0.606993 0.341637 0.715883 0.056 Uiso 1 1 calc R . . . .
C013 C 0.8762(5) 0.0762(4) 0.57517(19) 0.0471(12) Uani 1 1 d . . . . .
C014 C 0.3730(5) 0.1445(4) 0.67134(18) 0.0480(12) Uani 1 1 d . . . . .
C015 C 0.4755(5) 0.2357(5) 0.73488(18) 0.0502(13) Uani 1 1 d . . . . .
C016 C 0.4938(5) 0.2544(5) 0.78543(18) 0.0492(13) Uani 1 1 d . . . . .
C017 C 0.3900(5) 0.1618(5) 0.71816(19) 0.0522(13) Uani 1 1 d . . . . .
H017 H 0.342982 0.122899 0.738699 0.063 Uiso 1 1 calc R . . . .
O019 O 0.5655(6) 0.5326(4) 0.8136(2) 0.0890(9) Uani 1 1 d . U . . .
O1 O 0.8054(4) 0.7945(3) 0.60278(18) 0.0449(12) Uani 0.75 1 d D . P . .
O2 O 0.8249(5) 0.0071(4) 0.5946(2) 0.0659(18) Uani 0.75 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O004 2.003(3) 3_766 ?
Zn01 O007 2.010(4) . ?
Zn01 O00A 1.983(3) 1_655 ?
Zn01 O00C 2.063(4) 2_656 ?
Zn01 O00D 2.376(4) 3_766 ?
Zn02 O004 1.945(3) . ?
Zn02 O005 1.975(3) 3_656 ?
Zn02 O008 1.946(3) . ?
Zn02 O00B 1.964(3) 3_756 ?
Zn03 O004 2.080(3) 4_566 ?
Zn03 O00F 2.038(6) . ?
Zn03 O00O 2.075(6) . ?
Zn03 O019 2.087(6) . ?
Zn03 O1 2.105(5) 2_646 ?
Zn03 O2 2.107(5) 2_656 ?
O004 H004 1.0000 . ?
O005 C010 1.272(6) . ?
O006 C00K 1.389(5) . ?
O006 C00N 1.392(6) . ?
O007 C00Y 1.254(6) . ?
O008 C00U 1.271(6) . ?
O009 C00R 1.380(5) . ?
O009 C00Z 1.393(6) . ?
O00A C00X 1.250(7) . ?
O00B C013 1.236(7) . ?
O00C C016 1.240(6) . ?
O00D C00U 1.250(6) . ?
O00F C016 1.267(7) . ?
O00G C010 1.238(7) . ?
O00H C00X 1.247(7) . ?
C00J C00M 1.406(7) . ?
C00J C00P 1.398(7) . ?
C00J C00U 1.486(7) . ?
C00K C00P 1.379(6) . ?
C00K C00R 1.389(7) . ?
C00L C00Q 1.395(7) . ?
C00L C00T 1.399(7) . ?
C00L C00Y 1.508(7) . ?
C00M C00S 1.377(7) . ?
C00M C013 1.510(7) . ?
C00N C00Q 1.371(7) . ?
C00N C00V 1.397(6) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R C00S 1.383(7) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00W 1.378(7) . ?
C00V H00V 0.9500 . ?
C00V C00W 1.385(7) . ?
C00W C00X 1.499(7) . ?
C00Y O1 1.204(7) . ?
C00Z C011 1.386(8) . ?
C00Z C012 1.378(7) . ?
C010 C014 1.519(8) . ?
C011 H011 0.9500 . ?
C011 C014 1.396(7) . ?
C012 H012 0.9500 . ?
C012 C015 1.403(8) . ?
C013 O2 1.221(7) . ?
C014 C017 1.394(7) . ?
C015 C016 1.505(7) . ?
C015 C017 1.388(8) . ?
C017 H017 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O004 Zn01 O007 118.83(14) 3_766 . ?
O004 Zn01 O00C 91.14(15) 3_766 2_656 ?
O004 Zn01 O00D 85.04(14) 3_766 3_766 ?
O007 Zn01 O00C 96.09(16) . 2_656 ?
O007 Zn01 O00D 86.45(15) . 3_766 ?
O00A Zn01 O004 134.89(15) 1_655 3_766 ?
O00A Zn01 O007 104.18(16) 1_655 . ?
O00A Zn01 O00C 97.52(15) 1_655 2_656 ?
O00A Zn01 O00D 84.68(15) 1_655 3_766 ?
O00C Zn01 O00D 176.10(15) 2_656 3_766 ?
O004 Zn02 O005 107.12(14) . 3_656 ?
O004 Zn02 O008 119.66(14) . . ?
O004 Zn02 O00B 115.09(14) . 3_756 ?
O008 Zn02 O005 106.57(15) . 3_656 ?
O008 Zn02 O00B 105.80(15) . 3_756 ?
O00B Zn02 O005 100.65(16) 3_756 3_656 ?
O004 Zn03 O019 90.69(18) 4_566 . ?
O004 Zn03 O1 90.64(16) 4_566 2_646 ?
O004 Zn03 O2 94.19(16) 4_566 2_656 ?
O00F Zn03 O004 89.26(18) . 4_566 ?
O00F Zn03 O00O 90.4(2) . . ?
O00F Zn03 O019 92.9(2) . . ?
O00F Zn03 O1 95.0(2) . 2_646 ?
O00F Zn03 O2 176.5(2) . 2_656 ?
O00O Zn03 O004 179.28(19) . 4_566 ?
O00O Zn03 O019 89.9(2) . . ?
O00O Zn03 O1 88.8(2) . 2_646 ?
O00O Zn03 O2 86.2(2) . 2_656 ?
O019 Zn03 O1 172.0(2) . 2_646 ?
O019 Zn03 O2 86.5(3) . 2_656 ?
O1 Zn03 O2 85.5(2) 2_646 2_656 ?
Zn01 O004 Zn03 105.50(14) 3_766 4_665 ?
Zn01 O004 H004 105.5 3_766 . ?
Zn02 O004 Zn01 119.08(16) . 3_766 ?
Zn02 O004 Zn03 114.66(15) . 4_665 ?
Zn02 O004 H004 105.5 . . ?
Zn03 O004 H004 105.5 4_665 . ?
C010 O005 Zn02 120.1(3) . 3_656 ?
C00K O006 C00N 119.5(4) . . ?
C00Y O007 Zn01 115.9(4) . . ?
C00U O008 Zn02 115.7(3) . . ?
C00R O009 C00Z 116.7(4) . . ?
C00X O00A Zn01 107.8(4) . 1_455 ?
C013 O00B Zn02 121.9(3) . 3_756 ?
C016 O00C Zn01 124.4(3) . 2_646 ?
C00U O00D Zn01 134.9(4) . 3_766 ?
C016 O00F Zn03 135.1(5) . . ?
C00M C00J C00U 123.3(4) . . ?
C00P C00J C00M 118.4(4) . . ?
C00P C00J C00U 117.9(4) . . ?
C00P C00K O006 118.5(4) . . ?
C00P C00K C00R 121.0(4) . . ?
C00R C00K O006 120.1(4) . . ?
C00Q C00L C00T 119.8(5) . . ?
C00Q C00L C00Y 122.3(4) . . ?
C00T C00L C00Y 117.9(5) . . ?
C00J C00M C013 120.5(4) . . ?
C00S C00M C00J 120.9(4) . . ?
C00S C00M C013 118.5(5) . . ?
O006 C00N C00V 114.9(4) . . ?
C00Q C00N O006 123.1(4) . . ?
C00Q C00N C00V 121.9(5) . . ?
C00J C00P H00P 120.0 . . ?
C00K C00P C00J 120.0(4) . . ?
C00K C00P H00P 120.0 . . ?
C00L C00Q H00Q 120.7 . . ?
C00N C00Q C00L 118.6(4) . . ?
C00N C00Q H00Q 120.7 . . ?
O009 C00R C00K 117.8(4) . . ?
O009 C00R C00S 122.8(4) . . ?
C00S C00R C00K 119.4(4) . . ?
C00M C00S C00R 120.2(4) . . ?
C00M C00S H00S 119.9 . . ?
C00R C00S H00S 119.9 . . ?
C00L C00T H00T 119.6 . . ?
C00W C00T C00L 120.8(5) . . ?
C00W C00T H00T 119.6 . . ?
O008 C00U C00J 116.2(4) . . ?
O00D C00U O008 124.4(5) . . ?
O00D C00U C00J 119.4(5) . . ?
C00N C00V H00V 120.4 . . ?
C00W C00V C00N 119.3(5) . . ?
C00W C00V H00V 120.4 . . ?
C00T C00W C00V 119.5(4) . . ?
C00T C00W C00X 119.7(5) . . ?
C00V C00W C00X 120.7(5) . . ?
O00A C00X C00W 118.0(5) . . ?
O00H C00X O00A 122.2(5) . . ?
O00H C00X C00W 119.9(5) . . ?
O007 C00Y C00L 118.3(5) . . ?
O1 C00Y O007 125.0(5) . . ?
O1 C00Y C00L 116.7(5) . . ?
C011 C00Z O009 121.1(5) . . ?
C012 C00Z O009 117.3(5) . . ?
C012 C00Z C011 121.6(5) . . ?
O005 C010 C014 115.1(5) . . ?
O00G C010 O005 126.0(5) . . ?
O00G C010 C014 118.9(5) . . ?
C00Z C011 H011 120.4 . . ?
C00Z C011 C014 119.3(5) . . ?
C014 C011 H011 120.4 . . ?
C00Z C012 H012 120.5 . . ?
C00Z C012 C015 119.1(5) . . ?
C015 C012 H012 120.5 . . ?
O00B C013 C00M 117.9(5) . . ?
O2 C013 O00B 126.1(5) . . ?
O2 C013 C00M 116.0(5) . . ?
C011 C014 C010 120.2(5) . . ?
C017 C014 C010 120.0(5) . . ?
C017 C014 C011 119.8(5) . . ?
C012 C015 C016 119.8(5) . . ?
C017 C015 C012 120.0(5) . . ?
C017 C015 C016 120.2(5) . . ?
O00C C016 O00F 125.7(5) . . ?
O00C C016 C015 118.6(5) . . ?
O00F C016 C015 115.7(5) . . ?
C014 C017 H017 119.9 . . ?
C015 C017 C014 120.2(5) . . ?
C015 C017 H017 119.9 . . ?
C00Y O1 Zn03 136.6(4) . 2_656 ?
C013 O2 Zn03 137.6(5) . 2_646 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn01 O007 C00Y C00L -174.5(3) . . . . ?
Zn01 O007 C00Y O1 8.2(7) . . . . ?
Zn01 O00A C00X O00H 3.5(7) 1_455 . . . ?
Zn01 O00A C00X C00W -176.4(4) 1_455 . . . ?
Zn01 O00C C016 O00F 6.5(9) 2_646 . . . ?
Zn01 O00C C016 C015 -174.5(4) 2_646 . . . ?
Zn01 O00D C00U O008 52.7(7) 3_766 . . . ?
Zn01 O00D C00U C00J -127.0(4) 3_766 . . . ?
Zn02 O005 C010 O00G 10.2(8) 3_656 . . . ?
Zn02 O005 C010 C014 -169.5(3) 3_656 . . . ?
Zn02 O008 C00U O00D -4.0(6) . . . . ?
Zn02 O008 C00U C00J 175.7(3) . . . . ?
Zn02 O00B C013 C00M 167.9(4) 3_756 . . . ?
Zn02 O00B C013 O2 -13.3(9) 3_756 . . . ?
Zn03 O00F C016 O00C -28.6(11) . . . . ?
Zn03 O00F C016 C015 152.3(5) . . . . ?
O005 C010 C014 C011 -7.2(8) . . . . ?
O005 C010 C014 C017 171.3(5) . . . . ?
O006 C00K C00P C00J -169.7(4) . . . . ?
O006 C00K C00R O009 -11.9(7) . . . . ?
O006 C00K C00R C00S 169.3(4) . . . . ?
O006 C00N C00Q C00L 173.1(4) . . . . ?
O006 C00N C00V C00W -174.3(4) . . . . ?
O007 C00Y O1 Zn03 -52.6(9) . . . 2_656 ?
O009 C00R C00S C00M -177.6(5) . . . . ?
O009 C00Z C011 C014 -178.6(5) . . . . ?
O009 C00Z C012 C015 176.0(5) . . . . ?
O00B C013 O2 Zn03 45.5(12) . . . 2_646 ?
O00G C010 C014 C011 173.1(6) . . . . ?
O00G C010 C014 C017 -8.4(9) . . . . ?
C00J C00M C00S C00R 1.0(8) . . . . ?
C00J C00M C013 O00B 45.8(7) . . . . ?
C00J C00M C013 O2 -133.2(6) . . . . ?
C00K O006 C00N C00Q 40.5(7) . . . . ?
C00K O006 C00N C00V -143.3(4) . . . . ?
C00K C00R C00S C00M 1.2(7) . . . . ?
C00L C00T C00W C00V -2.3(8) . . . . ?
C00L C00T C00W C00X 179.5(5) . . . . ?
C00L C00Y O1 Zn03 130.1(5) . . . 2_656 ?
C00M C00J C00P C00K -0.7(7) . . . . ?
C00M C00J C00U O008 49.8(7) . . . . ?
C00M C00J C00U O00D -130.5(5) . . . . ?
C00M C013 O2 Zn03 -135.6(6) . . . 2_646 ?
C00N O006 C00K C00P -121.4(5) . . . . ?
C00N O006 C00K C00R 66.0(6) . . . . ?
C00N C00V C00W C00T 0.7(7) . . . . ?
C00N C00V C00W C00X 178.9(5) . . . . ?
C00P C00J C00M C00S -1.2(7) . . . . ?
C00P C00J C00M C013 -177.9(5) . . . . ?
C00P C00J C00U O008 -123.6(5) . . . . ?
C00P C00J C00U O00D 56.1(7) . . . . ?
C00P C00K C00R O009 175.7(4) . . . . ?
C00P C00K C00R C00S -3.1(7) . . . . ?
C00Q C00L C00T C00W 1.4(7) . . . . ?
C00Q C00L C00Y O007 -19.0(7) . . . . ?
C00Q C00L C00Y O1 158.5(5) . . . . ?
C00Q C00N C00V C00W 1.9(7) . . . . ?
C00R O009 C00Z C011 -49.7(7) . . . . ?
C00R O009 C00Z C012 132.5(5) . . . . ?
C00R C00K C00P C00J 2.9(7) . . . . ?
C00S C00M C013 O00B -131.0(5) . . . . ?
C00S C00M C013 O2 50.0(8) . . . . ?
C00T C00L C00Q C00N 1.1(7) . . . . ?
C00T C00L C00Y O007 162.2(5) . . . . ?
C00T C00L C00Y O1 -20.3(7) . . . . ?
C00T C00W C00X O00A -167.9(5) . . . . ?
C00T C00W C00X O00H 12.2(8) . . . . ?
C00U C00J C00M C00S -174.6(5) . . . . ?
C00U C00J C00M C013 8.7(7) . . . . ?
C00U C00J C00P C00K 173.1(5) . . . . ?
C00V C00N C00Q C00L -2.8(7) . . . . ?
C00V C00W C00X O00A 13.9(8) . . . . ?
C00V C00W C00X O00H -166.0(5) . . . . ?
C00Y C00L C00Q C00N -177.7(4) . . . . ?
C00Y C00L C00T C00W -179.7(5) . . . . ?
C00Z O009 C00R C00K 137.8(5) . . . . ?
C00Z O009 C00R C00S -43.4(7) . . . . ?
C00Z C011 C014 C010 -178.6(5) . . . . ?
C00Z C011 C014 C017 2.9(8) . . . . ?
C00Z C012 C015 C016 -177.9(5) . . . . ?
C00Z C012 C015 C017 2.5(9) . . . . ?
C010 C014 C017 C015 179.3(6) . . . . ?
C011 C00Z C012 C015 -1.9(9) . . . . ?
C011 C014 C017 C015 -2.3(9) . . . . ?
C012 C00Z C011 C014 -0.9(8) . . . . ?
C012 C015 C016 O00C 171.2(6) . . . . ?
C012 C015 C016 O00F -9.7(9) . . . . ?
C012 C015 C017 C014 -0.5(9) . . . . ?
C013 C00M C00S C00R 177.7(5) . . . . ?
C016 C015 C017 C014 180.0(6) . . . . ?
C017 C015 C016 O00C -9.2(9) . . . . ?
C017 C015 C016 O00F 169.9(6) . . . . ?

_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 -0.619 -0.941 -0.458 1826.3 470.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
