# 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_b
_database_code_depnum_ccdc_archive 'CCDC 2071742'
loop_
_audit_author_name
_audit_author_address
ZrTBPA
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2021-10-13 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C83 H57 N2 O32 Zr6, 12[H2O]'
_chemical_formula_sum            'C83 H81 N2 O44 Zr6'
_chemical_formula_weight         2357.81
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           121
_space_group_name_H-M_alt        'I -4 2 m'
_space_group_name_Hall           'I -4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x, -y, -z'
'-y, -x, z'
'-x, y, -z'
'y, x, z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   30.976(7)
_cell_length_b                   30.976(7)
_cell_length_c                   24.946(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23936(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.57
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9480
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35923
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        17.691
_diffrn_reflns_theta_max         17.691
_diffrn_reflns_theta_min         2.135
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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                   ?
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                3579
_reflns_number_total             4000
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/3 (Sheldrick, 2018)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 1510 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         4000
_refine_ls_number_restraints     1505
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      0.997
_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)+(0.0369P)²+35.7868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0749
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(O10) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O15)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Riding coordinates:
 C41(H41), C43(H43)
5.b Rotating group:
 O12(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36),
 C40(H40), C42(H42)
5.d Fitted hexagon refined as free rotating group:
 C13(C14,C15,C16,C17,C18), C25(C26,C27,C28,C29,C30), C31(C32,C33,C34,C35,C36)
;
_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
Zr1 Zr 0.73248(4) 0.18668(4) 0.83256(5) 0.0325(4) Uani 1 1 d . U . . .
Zr2 Zr 0.83680(4) 0.16320(4) 0.78663(7) 0.0344(6) Uani 1 2 d S TU P . .
Zr3 Zr 0.77529(4) 0.22471(4) 0.95456(7) 0.0330(6) Uani 1 2 d S TU P . .
Zr4 Zr 0.79945(4) 0.12037(4) 0.91028(5) 0.0324(4) Uani 1 1 d . U . . .
O1 O 0.3724(2) -0.1947(2) 0.3450(3) 0.039(2) Uani 1 1 d . U . . .
O2 O 0.4130(2) -0.2343(3) 0.4018(3) 0.039(2) Uani 1 1 d . U . . .
O3 O 0.7713(2) 0.1119(3) -0.0071(3) 0.039(2) Uani 1 1 d . U . . .
O4 O 0.7547(3) 0.1796(3) 0.0171(3) 0.044(2) Uani 1 1 d . U . . .
O5 O 0.7911(3) 0.1480(3) 0.7191(3) 0.052(2) Uani 1 1 d . U . . .
O6 O 0.7236(3) 0.1593(3) 0.7510(3) 0.042(2) Uani 1 1 d . U . . .
O7 O 0.8492(2) 0.1508(2) 0.8682(4) 0.034(2) Uani 1 2 d S TU P . .
O8 O 0.8722(2) 0.2189(2) 0.8239(3) 0.0284(18) Uani 1 1 d . U . . .
O9 O 0.7590(2) 0.1731(2) 0.9054(3) 0.0311(16) Uani 1 1 d . U . . .
O10 O 0.7903(2) 0.2097(2) 0.8037(4) 0.0297(19) Uani 1 2 d S TU P . .
O11 O 0.6749(3) 0.2056(3) 0.8804(4) 0.059(2) Uani 1 1 d . U . . .
O12 O 0.8124(3) 0.0552(3) 0.8772(4) 0.067(3) Uani 1 1 d . U . . .
H12A H 0.799456 0.051886 0.846685 0.100 Uiso 1 1 d R U . . .
H12B H 0.800885 0.035728 0.897421 0.100 Uiso 1 1 d R U . . .
O13 O 0.8538(3) 0.0902(3) 0.9553(3) 0.057(2) Uani 1 1 d . U . . .
O14 O 0.9034(3) 0.1463(3) 0.7664(4) 0.073(3) Uani 1 1 d . U . . .
O15 O 0.8274(2) 0.1726(2) 0.9634(4) 0.034(2) Uani 1 2 d S TU P . .
O16 O 0.7500(2) 0.2500(2) 0.8730(4) 0.035(2) Uani 1 2 d S TU P . .
O17 O 0.6987(3) 0.2371(3) 0.7848(3) 0.065(2) Uani 1 1 d . U . . .
N1 N 0.6322(3) 0.0307(3) 0.3719(4) 0.035(2) Uani 1 1 d . U . . .
C1 C 0.4347(4) -0.1637(4) 0.3758(5) 0.031(3) Uani 1 1 d . U . . .
C2 C 0.4351(4) -0.1323(4) 0.3372(5) 0.035(3) Uani 1 1 d . U . . .
H2 H 0.415026 -0.133371 0.309486 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4651(3) -0.0987(4) 0.3388(5) 0.033(3) Uani 1 1 d . U . . .
H3 H 0.464290 -0.077844 0.312059 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4961(4) -0.0952(4) 0.3787(5) 0.033(3) Uani 1 1 d . U . . .
C5 C 0.4971(4) -0.1275(4) 0.4183(5) 0.041(3) Uani 1 1 d . U . . .
H5 H 0.517758 -0.126377 0.445315 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4678(3) -0.1606(4) 0.4173(5) 0.033(3) Uani 1 1 d . U . . .
H6 H 0.468987 -0.181690 0.443846 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5314(4) -0.0631(4) 0.3794(5) 0.041(3) Uani 1 1 d . U . . .
C8 C 0.5439(4) -0.0434(4) 0.3298(5) 0.042(3) Uani 1 1 d . U . . .
H8 H 0.530153 -0.051586 0.298243 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5757(4) -0.0126(4) 0.3280(5) 0.037(3) Uani 1 1 d . U . . .
H9 H 0.582700 0.000105 0.295334 0.044 Uiso 1 1 calc R U . . .
C10 C 0.5971(4) -0.0005(4) 0.3727(5) 0.033(3) Uani 1 1 d . U . . .
C11 C 0.5860(4) -0.0190(4) 0.4204(5) 0.032(3) Uani 1 1 d . U . . .
H11 H 0.600176 -0.011354 0.451823 0.039 Uiso 1 1 calc R U . . .
C12 C 0.5536(4) -0.0490(4) 0.4210(5) 0.043(3) Uani 1 1 d . U . . .
H12 H 0.546463 -0.060568 0.454254 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7383(3) 0.1206(3) 0.0758(3) 0.055(3) Uani 1 1 d G U . . .
C14 C 0.7311(3) 0.1493(2) 0.1177(4) 0.067(4) Uani 1 1 d G U . . .
H14 H 0.736964 0.178514 0.113273 0.080 Uiso 1 1 calc R U . . .
C15 C 0.7152(3) 0.1342(3) 0.1664(3) 0.071(4) Uani 1 1 d G U . . .
H15 H 0.710341 0.153414 0.194421 0.086 Uiso 1 1 calc R U . . .
C16 C 0.7064(3) 0.0906(3) 0.1730(3) 0.058(4) Uani 1 1 d G U . . .
C17 C 0.7136(3) 0.0619(2) 0.1311(4) 0.082(5) Uani 1 1 d G U . . .
H17 H 0.707732 0.032698 0.135529 0.098 Uiso 1 1 calc R U . . .
C18 C 0.7295(3) 0.0770(3) 0.0824(3) 0.076(4) Uani 1 1 d G U . . .
H18 H 0.734354 0.057798 0.054382 0.091 Uiso 1 1 calc R U . . .
O18 O 0.7028(3) 0.2329(3) 0.9647(3) 0.064(2) Uani 1 1 d . U . . .
C19 C 0.6879(4) 0.0745(4) 0.2259(5) 0.043(3) Uani 1 1 d . U . . .
C20 C 0.6797(4) 0.1018(4) 0.2694(5) 0.058(4) Uani 1 1 d . U . . .
H20 H 0.687409 0.130723 0.266757 0.070 Uiso 1 1 calc R U . . .
C21 C 0.6611(4) 0.0879(4) 0.3144(5) 0.043(3) Uani 1 1 d . U . . .
H21 H 0.654463 0.107787 0.341001 0.051 Uiso 1 1 calc R U . . .
C22 C 0.6513(4) 0.0447(4) 0.3229(5) 0.033(3) Uani 1 1 d . U . . .
C23 C 0.6623(4) 0.0159(4) 0.2838(5) 0.040(3) Uani 1 1 d . U . . .
H23 H 0.657774 -0.013475 0.289285 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6802(4) 0.0300(4) 0.2359(5) 0.046(3) Uani 1 1 d . U . . .
H24 H 0.687393 0.009808 0.209722 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7320(3) 0.1314(3) 0.6622(3) 0.050(3) Uani 1 1 d G U . . .
C26 C 0.6891(3) 0.1185(3) 0.6602(3) 0.060(4) Uani 1 1 d G U . . .
H26 H 0.671897 0.120247 0.690720 0.072 Uiso 1 1 calc R U . . .
C27 C 0.6718(2) 0.1028(3) 0.6126(3) 0.062(4) Uani 1 1 d G U . . .
H27 H 0.643054 0.094147 0.611246 0.075 Uiso 1 1 calc R U . . .
C28 C 0.6974(3) 0.1001(3) 0.5670(3) 0.047(3) Uani 1 1 d G U . . .
C29 C 0.7404(3) 0.1131(3) 0.5690(3) 0.064(4) Uani 1 1 d G U . . .
H29 H 0.757523 0.111291 0.538508 0.077 Uiso 1 1 calc R U . . .
C30 C 0.7576(2) 0.1287(3) 0.6166(3) 0.065(4) Uani 1 1 d G U . . .
H30 H 0.786366 0.137392 0.617981 0.079 Uiso 1 1 calc R U . . .
C31 C 0.6795(3) 0.0841(3) 0.5149(3) 0.042(3) Uani 1 1 d G U . . .
C32 C 0.7053(2) 0.0574(3) 0.4836(3) 0.053(4) Uani 1 1 d G U . . .
H32 H 0.733274 0.050982 0.494395 0.063 Uiso 1 1 calc R U . . .
C33 C 0.6892(2) 0.0404(2) 0.4360(3) 0.048(3) Uani 1 1 d G U . . .
H33 H 0.706484 0.022523 0.415062 0.058 Uiso 1 1 calc R U . . .
C34 C 0.6474(3) 0.0500(2) 0.4198(2) 0.032(3) Uani 1 1 d G U . . .
C35 C 0.6216(2) 0.0767(3) 0.4511(3) 0.044(3) Uani 1 1 d G U . . .
H35 H 0.593617 0.083159 0.440290 0.053 Uiso 1 1 calc R U . . .
C36 C 0.6377(2) 0.0938(2) 0.4987(3) 0.046(3) Uani 1 1 d G U . . .
H36 H 0.620406 0.111618 0.519623 0.055 Uiso 1 1 calc R U . . .
C37 C 0.4038(4) -0.1999(4) 0.3740(5) 0.031(3) Uani 1 1 d . U . . .
C38 C 0.7547(4) 0.1395(5) 0.0227(6) 0.047(4) Uani 1 1 d . U . . .
C39 C 0.7507(5) 0.1503(4) 0.7137(6) 0.051(3) Uani 1 1 d . U . . .
C40 C 0.8912(5) 0.1088(5) 0.9695(8) 0.075(6) Uani 1 2 d S TU P . .
H40 H 0.907369 0.092632 0.993692 0.090 Uiso 1 2 calc R U P . .
C41 C 0.8959(6) 0.1041(6) 0.7566(9) 0.083(6) Uani 1 2 d S TU P . .
H41 H 0.913306 0.086690 0.744522 0.099 Uiso 1 2 d R U P . .
C42 C 0.6701(5) 0.2197(5) 0.9301(6) 0.075(4) Uani 1 1 d . U . . .
H42 H 0.642063 0.220977 0.943285 0.090 Uiso 1 1 calc R U . . .
C43 C 0.7226(6) 0.2774(6) 0.7683(10) 0.106(7) Uani 1 2 d S TU P . .
H43 H 0.707538 0.292470 0.741923 0.127 Uiso 1 2 d R U 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
Zr1 O1 2.194(7) 14 y
Zr1 O6 2.221(8) . y
Zr1 O8 2.374(7) 6_665 y
Zr1 O9 2.037(7) . y
Zr1 O10 2.059(5) . y
Zr1 O11 2.223(8) . y
Zr1 O16 2.270(7) . y
Zr1 O17 2.226(9) . y
Zr2 O5 2.252(8) . y
Zr2 O5 2.252(8) 6_665 y
Zr2 O7 2.106(10) . y
Zr2 O8 2.246(7) 6_665 y
Zr2 O8 2.246(7) . y
Zr2 O10 2.079(10) . y
Zr2 O14 2.187(9) . y
Zr2 O14 2.187(9) 6_665 y
Zr3 O4 2.188(8) 6_666 y
Zr3 O4 2.188(8) 1_556 y
Zr3 O9 2.078(7) . y
Zr3 O9 2.078(7) 6_665 y
Zr3 O15 2.295(11) . y
Zr3 O16 2.316(10) . y
Zr3 O18 2.274(9) 6_665 y
Zr3 O18 2.274(9) . y
Zr4 O2 2.278(8) 14 y
Zr4 O3 2.253(8) 1_556 y
Zr4 O7 2.089(6) . y
Zr4 O8 2.241(7) 6_665 y
Zr4 O9 2.063(7) . y
Zr4 O12 2.217(8) . y
Zr4 O13 2.230(8) . y
Zr4 O15 2.263(6) . y
O1 C37 1.224(13) . ?
O2 C37 1.302(13) . ?
O3 C38 1.243(14) . ?
O4 C38 1.252(14) . ?
O5 C39 1.259(15) . ?
O6 C39 1.283(15) . ?
O11 C42 1.325(15) . ?
O12 H12A 0.8663 . ?
O12 H12B 0.8653 . ?
O13 C40 1.342(11) . ?
O14 C41 1.351(14) . ?
O17 C43 1.509(12) . ?
N1 C10 1.454(13) . ?
N1 C22 1.425(14) . ?
N1 C34 1.417(10) . ?
C1 C2 1.368(15) . ?
C1 C6 1.461(15) . ?
C1 C37 1.474(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(15) . ?
C4 C5 1.406(15) . ?
C4 C7 1.477(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.433(15) . ?
C7 C12 1.322(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(15) . ?
C9 H9 0.9300 . ?
C9 C10 1.352(14) . ?
C10 C11 1.364(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C13 C38 1.534(15) . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 C19 1.523(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
O18 C42 1.391(16) . ?
C19 C20 1.398(16) . ?
C19 C24 1.421(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.333(15) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(15) . ?
C22 C23 1.366(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C25 C39 1.525(15) . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 C31 1.498(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 H36 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41 0.8197 . ?
C42 H42 0.9300 . ?
C43 H43 0.9302 . ?

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
O1 Zr1 O6 75.3(3) 14 . y
O1 Zr1 O8 73.2(3) 14 6_665 y
O1 Zr1 O11 73.5(3) 14 . y
O1 Zr1 O16 141.7(3) 14 . y
O1 Zr1 O17 114.2(3) 14 . y
O6 Zr1 O8 72.7(3) . 6_665 y
O6 Zr1 O11 119.6(3) . . y
O6 Zr1 O16 140.0(3) . . y
O6 Zr1 O17 73.7(3) . . y
O9 Zr1 O1 85.2(3) . 14 y
O9 Zr1 O6 142.0(3) . . y
O9 Zr1 O8 70.6(3) . 6_665 y
O9 Zr1 O10 91.9(3) . . y
O9 Zr1 O11 84.2(3) . . y
O9 Zr1 O16 71.7(3) . . y
O9 Zr1 O17 144.2(3) . . y
O10 Zr1 O1 143.3(3) . 14 y
O10 Zr1 O6 85.3(3) . . y
O10 Zr1 O8 71.4(3) . 6_665 y
O10 Zr1 O11 142.6(3) . . y
O10 Zr1 O16 69.4(3) . . y
O10 Zr1 O17 88.8(4) . . y
O11 Zr1 O8 139.4(3) . 6_665 y
O11 Zr1 O16 74.1(3) . . y
O11 Zr1 O17 74.0(3) . . y
O16 Zr1 O8 123.5(3) . 6_665 y
O17 Zr1 O8 142.0(3) . 6_665 y
O17 Zr1 O16 75.2(3) . . y
O5 Zr2 O5 72.7(4) . 6_665 y
O7 Zr2 O5 143.1(2) . 6_665 y
O7 Zr2 O5 143.1(2) . . y
O7 Zr2 O8 69.6(2) . . y
O7 Zr2 O8 69.6(2) . 6_665 y
O7 Zr2 O14 90.4(4) . . y
O7 Zr2 O14 90.4(4) . 6_665 y
O8 Zr2 O5 74.0(3) . 6_665 y
O8 Zr2 O5 141.0(3) . . y
O8 Zr2 O5 141.0(3) 6_665 6_665 y
O8 Zr2 O5 74.0(3) 6_665 . y
O8 Zr2 O8 125.4(4) 6_665 . y
O10 Zr2 O5 82.1(3) . . y
O10 Zr2 O5 82.1(3) . 6_665 y
O10 Zr2 O7 93.1(4) . . y
O10 Zr2 O8 73.8(2) . 6_665 y
O10 Zr2 O8 73.8(2) . . y
O10 Zr2 O14 149.9(3) . . y
O10 Zr2 O14 150.0(3) . 6_665 y
O14 Zr2 O5 77.3(4) . 6_665 y
O14 Zr2 O5 77.3(4) 6_665 . y
O14 Zr2 O5 111.8(4) 6_665 6_665 y
O14 Zr2 O5 111.8(4) . . y
O14 Zr2 O8 79.6(3) . . y
O14 Zr2 O8 134.7(3) . 6_665 y
O14 Zr2 O8 79.6(3) 6_665 6_665 y
O14 Zr2 O8 134.7(3) 6_665 . y
O14 Zr2 O14 59.7(5) . 6_665 y
O4 Zr3 O4 82.2(4) 6_666 1_556 y
O4 Zr3 O15 71.8(3) 6_666 . y
O4 Zr3 O15 71.8(3) 1_556 . y
O4 Zr3 O16 138.0(2) 6_666 . y
O4 Zr3 O16 138.0(2) 1_556 . y
O4 Zr3 O18 72.8(3) 6_666 6_665 y
O4 Zr3 O18 72.8(3) 1_556 . y
O4 Zr3 O18 121.2(3) 6_666 . y
O4 Zr3 O18 121.2(3) 1_556 6_665 y
O9 Zr3 O4 81.9(3) 6_665 6_666 y
O9 Zr3 O4 143.1(3) 6_665 1_556 y
O9 Zr3 O4 81.9(3) . 1_556 y
O9 Zr3 O4 143.1(3) . 6_666 y
O9 Zr3 O9 91.5(4) . 6_665 y
O9 Zr3 O15 71.7(3) . . y
O9 Zr3 O15 71.7(3) 6_665 . y
O9 Zr3 O16 70.0(3) 6_665 . y
O9 Zr3 O16 70.0(3) . . y
O9 Zr3 O18 143.0(3) . 6_665 y
O9 Zr3 O18 84.9(3) 6_665 6_665 y
O9 Zr3 O18 143.0(3) 6_665 . y
O9 Zr3 O18 84.9(3) . . y
O15 Zr3 O16 124.0(4) . . y
O18 Zr3 O15 139.7(2) . . y
O18 Zr3 O15 139.7(2) 6_665 . y
O18 Zr3 O16 74.2(3) . . y
O18 Zr3 O16 74.2(3) 6_665 . y
O18 Zr3 O18 76.5(5) . 6_665 y
O3 Zr4 O2 71.9(3) 1_556 14 y
O3 Zr4 O15 72.3(3) 1_556 . y
O7 Zr4 O2 144.3(3) . 14 y
O7 Zr4 O3 142.9(3) . 1_556 y
O7 Zr4 O8 70.0(3) . 6_665 y
O7 Zr4 O12 95.2(3) . . y
O7 Zr4 O13 83.5(4) . . y
O7 Zr4 O15 71.9(3) . . y
O8 Zr4 O2 74.5(3) 6_665 14 y
O8 Zr4 O3 142.5(3) 6_665 1_556 y
O8 Zr4 O15 125.9(3) 6_665 . y
O9 Zr4 O2 79.4(3) . 14 y
O9 Zr4 O3 84.9(3) . 1_556 y
O9 Zr4 O7 93.5(3) . . y
O9 Zr4 O8 72.9(3) . 6_665 y
O9 Zr4 O12 144.0(3) . . y
O9 Zr4 O13 145.2(3) . . y
O9 Zr4 O15 72.7(3) . . y
O12 Zr4 O2 73.3(3) . 14 y
O12 Zr4 O3 107.8(3) . 1_556 y
O12 Zr4 O8 77.4(3) . 6_665 y
O12 Zr4 O13 70.7(3) . . y
O12 Zr4 O15 143.0(4) . . y
O13 Zr4 O2 121.7(3) . 14 y
O13 Zr4 O3 77.4(3) . 1_556 y
O13 Zr4 O8 136.0(3) . 6_665 y
O13 Zr4 O15 73.5(3) . . y
O15 Zr4 O2 135.9(3) . 14 y
C37 O1 Zr1 132.6(8) . 14_554 ?
C37 O2 Zr4 132.4(7) . 14_554 ?
C38 O3 Zr4 128.8(9) . 1_554 ?
C38 O4 Zr3 135.6(9) . 1_554 ?
C39 O5 Zr2 133.8(9) . . ?
C39 O6 Zr1 131.8(9) . . ?
Zr4 O7 Zr2 115.7(3) 6_665 . ?
Zr4 O7 Zr2 115.7(3) . . ?
Zr4 O7 Zr4 114.4(5) . 6_665 ?
Zr2 O8 Zr1 98.7(3) . 6_665 ?
Zr4 O8 Zr1 98.8(3) 6_665 6_665 ?
Zr4 O8 Zr2 104.7(3) 6_665 . ?
Zr1 O9 Zr3 117.8(3) . . ?
Zr1 O9 Zr4 117.5(3) . . ?
Zr4 O9 Zr3 115.2(3) . . ?
Zr1 O10 Zr1 118.7(5) 6_665 . ?
Zr1 O10 Zr2 115.8(3) . . ?
Zr1 O10 Zr2 115.8(3) 6_665 . ?
C42 O11 Zr1 132.9(9) . . ?
Zr4 O12 H12A 110.6 . . ?
Zr4 O12 H12B 110.1 . . ?
H12A O12 H12B 103.7 . . ?
C40 O13 Zr4 127.2(11) . . ?
C41 O14 Zr2 96.4(11) . . ?
Zr4 O15 Zr3 100.2(3) . . ?
Zr4 O15 Zr3 100.2(3) 6_665 . ?
Zr4 O15 Zr4 101.8(4) . 6_665 ?
Zr1 O16 Zr1 102.5(4) . 6_665 ?
Zr1 O16 Zr3 100.4(3) . . ?
Zr1 O16 Zr3 100.3(3) 6_665 . ?
C43 O17 Zr1 119.8(11) . . ?
C22 N1 C10 121.6(10) . . ?
C34 N1 C10 121.1(9) . . ?
C34 N1 C22 117.2(8) . . ?
C2 C1 C6 116.5(10) . . ?
C2 C1 C37 121.7(11) . . ?
C6 C1 C37 121.8(12) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(12) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.7(12) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 117.6(11) . . ?
C3 C4 C7 124.9(11) . . ?
C5 C4 C7 117.1(11) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(12) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.1 . . ?
C5 C6 C1 121.8(12) . . ?
C5 C6 H6 119.1 . . ?
C8 C7 C4 118.5(11) . . ?
C12 C7 C4 128.1(12) . . ?
C12 C7 C8 113.3(11) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(11) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(12) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 N1 122.7(11) . . ?
C9 C10 C11 118.6(11) . . ?
C11 C10 N1 118.7(11) . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(12) . . ?
C12 C11 H11 120.6 . . ?
C7 C12 C11 126.7(12) . . ?
C7 C12 H12 116.6 . . ?
C11 C12 H12 116.6 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C38 117.4(8) . . ?
C18 C13 C38 122.6(8) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 C19 119.7(8) . . ?
C17 C16 C19 120.2(8) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C42 O18 Zr3 128.1(9) . . ?
C20 C19 C16 122.8(11) . . ?
C20 C19 C24 114.9(12) . . ?
C24 C19 C16 122.2(11) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.3(13) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 118.8 . . ?
C20 C21 C22 122.4(13) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 N1 121.0(11) . . ?
C23 C22 N1 121.2(11) . . ?
C23 C22 C21 117.8(12) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(12) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.2 . . ?
C23 C24 C19 121.5(12) . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C39 120.3(8) . . ?
C30 C25 C39 119.7(8) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C31 121.2(6) . . ?
C29 C28 C31 118.8(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C28 118.1(6) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 C28 121.8(6) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 N1 117.7(7) . . ?
C33 C34 C35 120.0 . . ?
C35 C34 N1 122.3(7) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
O1 C37 O2 126.6(11) . . ?
O1 C37 C1 115.8(12) . . ?
O2 C37 C1 117.6(12) . . ?
O3 C38 O4 128.0(14) . . ?
O3 C38 C13 113.1(12) . . ?
O4 C38 C13 118.3(12) . . ?
O5 C39 O6 125.8(13) . . ?
O5 C39 C25 116.4(13) . . ?
O6 C39 C25 116.5(12) . . ?
O13 C40 O13 132.3(19) . 6_665 ?
O13 C40 H40 113.9 . . ?
O13 C40 H40 113.9 6_665 . ?
Zr2 C41 H41 174.5 . . ?
O14 C41 Zr2 53.7(10) . . ?
O14 C41 Zr2 53.7(10) 6_665 . ?
O14 C41 O14 107(2) 6_665 . ?
O14 C41 H41 126.2 . . ?
O14 C41 H41 126.2 6_665 . ?
O11 C42 O18 126.6(14) . . ?
O11 C42 H42 116.7 . . ?
O18 C42 H42 116.7 . . ?
O17 C43 O17 137.4(19) . 6_665 ?
O17 C43 H43 111.2 6_665 . ?
O17 C43 H43 111.3 . . ?

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
Zr1 O1 C37 O2 10(2) 14_554 . . . ?
Zr1 O1 C37 C1 -172.3(7) 14_554 . . . ?
Zr1 O6 C39 O5 14(2) . . . . ?
Zr1 O6 C39 C25 179.8(6) . . . . ?
Zr1 O11 C42 O18 10(2) . . . . ?
Zr1 O17 C43 O17 -18(3) . . . 6_665 ?
Zr2 O5 C39 O6 -7(2) . . . . ?
Zr2 O5 C39 C25 -173.0(6) . . . . ?
Zr2 O14 C41 O14 -2.1(18) . . . 6_665 ?
Zr3 O4 C38 O3 7(2) 1_554 . . . ?
Zr3 O4 C38 C13 177.6(7) 1_554 . . . ?
Zr3 O18 C42 O11 -11(2) . . . . ?
Zr4 O2 C37 O1 1(2) 14_554 . . . ?
Zr4 O2 C37 C1 -176.4(7) 14_554 . . . ?
Zr4 O3 C38 O4 -10(2) 1_554 . . . ?
Zr4 O3 C38 C13 178.8(6) 1_554 . . . ?
Zr4 O13 C40 O13 -11(3) . . . 6_665 ?
N1 C10 C11 C12 -178.8(10) . . . . ?
N1 C22 C23 C24 178.9(11) . . . . ?
N1 C34 C35 C36 178.0(8) . . . . ?
C1 C2 C3 C4 0.4(18) . . . . ?
C2 C1 C6 C5 1.3(17) . . . . ?
C2 C1 C37 O1 -17.6(18) . . . . ?
C2 C1 C37 O2 160.4(11) . . . . ?
C2 C3 C4 C5 0.9(17) . . . . ?
C2 C3 C4 C7 173.3(11) . . . . ?
C3 C4 C5 C6 -1.0(17) . . . . ?
C3 C4 C7 C8 -21.1(19) . . . . ?
C3 C4 C7 C12 157.8(13) . . . . ?
C4 C5 C6 C1 -0.1(18) . . . . ?
C4 C7 C8 C9 178.5(11) . . . . ?
C4 C7 C12 C11 -179.6(12) . . . . ?
C5 C4 C7 C8 151.4(11) . . . . ?
C5 C4 C7 C12 -30(2) . . . . ?
C6 C1 C2 C3 -1.4(17) . . . . ?
C6 C1 C37 O1 165.3(11) . . . . ?
C6 C1 C37 O2 -16.8(18) . . . . ?
C7 C4 C5 C6 -174.0(11) . . . . ?
C7 C8 C9 C10 1.5(19) . . . . ?
C8 C7 C12 C11 -1(2) . . . . ?
C8 C9 C10 N1 177.5(11) . . . . ?
C8 C9 C10 C11 -1.1(18) . . . . ?
C9 C10 C11 C12 -0.2(18) . . . . ?
C10 N1 C22 C21 137.3(12) . . . . ?
C10 N1 C22 C23 -45.7(17) . . . . ?
C10 N1 C34 C33 114.1(9) . . . . ?
C10 N1 C34 C35 -64.0(11) . . . . ?
C10 C11 C12 C7 1(2) . . . . ?
C12 C7 C8 C9 -0.6(18) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C14 C13 C38 O3 161.6(9) . . . . ?
C14 C13 C38 O4 -10.4(15) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C19 -178.5(9) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C19 C20 -1.0(16) . . . . ?
C15 C16 C19 C24 -176.9(10) . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C16 C19 C20 C21 176.0(12) . . . . ?
C16 C19 C24 C23 -178.3(11) . . . . ?
C17 C16 C19 C20 -179.5(10) . . . . ?
C17 C16 C19 C24 4.6(15) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C18 C13 C38 O3 -20.2(15) . . . . ?
C18 C13 C38 O4 167.9(9) . . . . ?
C19 C16 C17 C18 178.5(10) . . . . ?
C19 C20 C21 C22 5(2) . . . . ?
C20 C19 C24 C23 5.5(19) . . . . ?
C20 C21 C22 N1 178.8(12) . . . . ?
C20 C21 C22 C23 1.6(19) . . . . ?
C21 C22 C23 C24 -3.9(18) . . . . ?
C22 N1 C10 C9 -11.4(18) . . . . ?
C22 N1 C10 C11 167.1(11) . . . . ?
C22 N1 C34 C33 -68.8(10) . . . . ?
C22 N1 C34 C35 113.2(9) . . . . ?
C22 C23 C24 C19 0.3(19) . . . . ?
C24 C19 C20 C21 -8(2) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C25 C39 O5 157.3(9) . . . . ?
C26 C25 C39 O6 -10.3(15) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C26 C27 C28 C31 -178.9(8) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C27 C28 C31 C32 -140.2(5) . . . . ?
C27 C28 C31 C36 37.0(9) . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C28 C31 C32 C33 177.3(7) . . . . ?
C28 C31 C36 C35 -177.2(8) . . . . ?
C29 C28 C31 C32 40.8(8) . . . . ?
C29 C28 C31 C36 -142.0(5) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C30 C25 C39 O5 -25.1(15) . . . . ?
C30 C25 C39 O6 167.3(9) . . . . ?
C31 C28 C29 C30 179.0(8) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C32 C33 C34 N1 -178.1(7) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 N1 C10 C9 165.6(11) . . . . ?
C34 N1 C10 C11 -15.8(16) . . . . ?
C34 N1 C22 C21 -39.8(15) . . . . ?
C34 N1 C22 C23 137.2(11) . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C37 C1 C2 C3 -178.7(10) . . . . ?
C37 C1 C6 C5 178.6(11) . . . . ?
C38 C13 C14 C15 178.3(10) . . . . ?
C38 C13 C18 C17 -178.2(10) . . . . ?
C39 C25 C26 C27 177.6(9) . . . . ?
C39 C25 C30 C29 -177.6(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1010 electrons were 
found in a volume of 9238Å³ in 2 voids per unit cell. 
This is consistent with the presence of 12[H2O] per Formula Unit 
which account for 960 electrons per unit cell.
;
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 0.000 0.000 -0.361 4605.4 505.0 '48 H2O'
2 0.000 0.500 0.000 7.3 0.0 ?
3 0.000 0.500 0.500 7.3 0.0 ?
4 0.500 0.500 -0.723 4605.4 505.0 '48 H2O'
5 0.500 0.000 0.000 7.3 0.0 ?
6 0.500 0.000 0.500 7.3 0.0 ?

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