# Supplementary Information (SI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2024

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

data_zrdmf_0m
_database_code_depnum_ccdc_archive 'CCDC 2364996'
loop_
_audit_author_name
_audit_author_address
'youcong li'
;nanjing university
China
;
_audit_update_record             
;
2024-06-22 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2024-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C102 H82 N18 O62 Zr6, 0.333(H6 O3)'
_chemical_formula_sum            'C102 H84 N18 O63 Zr6'
_chemical_formula_weight         3117.19
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.3750 1.7612 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   27.698(4)
_cell_length_b                   27.698(4)
_cell_length_c                   29.419(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19546(7)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      54.40
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.3746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1530 before and 0.1066 after correction.
The Ratio of minimum to maximum transmission is 0.4987.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.794
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4698
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46385
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.903
_diffrn_reflns_theta_min         2.776
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE MetalJet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3430
_reflns_number_total             7957
_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 V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         7957
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0924
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2732
_refine_ls_wR_factor_ref         0.3208
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N3-C16 = N3-C17
 1.5 with sigma of 0.01
 O11-C15
 1.25 with sigma of 0.01
 N3-C15
 1.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C17 \\sim N3 \\sim C16: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Others
 Fixed Sof: H10(0.33333) O12(0.16667) H12A(0.16667) H12B(0.16667)
5.a Riding coordinates:
 O12(H12A,H12B)
5.b Ternary CH refined with riding coordinates:
 O10(H10), O9(H9)
5.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C2(H2A,H2B)
5.d Aromatic/amide H refined with riding coordinates:
 C10(H10A), C7(H7), C15(H15)
5.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.41663(3) 0.71946(3) 0.71327(2) 0.1209(4) Uani 1 1 d . . . . .
O10 O 0.36305(17) 0.74719(18) 0.69381(17) 0.1220(14) Uani 1 1 d . . . . .
H10 H 0.377191 0.785687 0.705934 0.183 Uiso 0.3333 1 calc R U P A 1
O1 O 0.49661(19) 0.7201(2) 0.69646(16) 0.1291(14) Uani 1 1 d . . . . .
O9 O 0.333333 0.666667 0.7484(3) 0.127(2) Uani 1 3 d S T P . .
H9 H 0.333334 0.666667 0.782350 0.191 Uiso 1 3 calc R U P . .
O2 O 0.4739(2) 0.6595(2) 0.63781(17) 0.1310(15) Uani 1 1 d . . . . .
O8 O 0.6372(3) 0.4141(3) 0.4420(2) 0.171(2) Uani 1 1 d . . . . .
O5 O 0.6112(3) 0.5524(3) 0.4491(2) 0.189(3) Uani 1 1 d . . . . .
O11 O 0.4269(3) 0.7793(3) 0.7730(2) 0.183(3) Uani 1 1 d D . . . .
N1 N 0.5690(3) 0.6580(4) 0.6410(3) 0.152(2) Uani 1 1 d . . . . .
O3 O 0.6073(3) 0.7170(3) 0.5790(3) 0.191(3) Uani 1 1 d . . . . .
O4 O 0.5184(4) 0.5788(3) 0.6836(2) 0.195(3) Uani 1 1 d . . . . .
C1 C 0.5060(3) 0.6917(3) 0.6681(3) 0.125(2) Uani 1 1 d . . . . .
O6 O 0.5116(4) 0.4106(4) 0.5495(3) 0.215(3) Uani 1 1 d . . . . .
C4 C 0.5786(4) 0.6195(4) 0.5769(3) 0.152(3) Uani 1 1 d . . . . .
N2 N 0.5595(4) 0.4728(4) 0.4912(3) 0.185(3) Uani 1 1 d . . . . .
N3 N 0.4355(4) 0.8561(4) 0.8022(3) 0.196(3) Uani 1 1 d D U . . .
C3 C 0.5885(4) 0.6714(5) 0.5970(3) 0.152(3) Uani 1 1 d . . . . .
O7 O 0.6467(4) 0.4593(4) 0.5046(3) 0.233(4) Uani 1 1 d . . . . .
C5 C 0.5491(4) 0.5767(4) 0.6084(3) 0.152(3) Uani 1 1 d . . . . .
C10 C 0.5333(5) 0.5228(5) 0.5986(3) 0.174(4) Uani 1 1 d . . . . .
H10A H 0.513035 0.493643 0.619811 0.209 Uiso 1 1 calc R U . . .
C6 C 0.5419(5) 0.6015(5) 0.6484(3) 0.161(3) Uani 1 1 d . . . . .
C13 C 0.5673(5) 0.4344(5) 0.4592(4) 0.187(4) Uani 1 1 d . . . . .
H13A H 0.536108 0.395615 0.462582 0.224 Uiso 1 1 calc R U . . .
H13B H 0.568153 0.446153 0.427300 0.224 Uiso 1 1 calc R U . . .
C2 C 0.5637(3) 0.6976(4) 0.6721(3) 0.148(3) Uani 1 1 d . . . . .
H2A H 0.592491 0.736271 0.664452 0.177 Uiso 1 1 calc R U . . .
H2B H 0.569918 0.690141 0.703848 0.177 Uiso 1 1 calc R U . . .
C8 C 0.5752(4) 0.5526(4) 0.5241(3) 0.162(3) Uani 1 1 d . . . . .
C7 C 0.5915(4) 0.6086(5) 0.5329(3) 0.166(3) Uani 1 1 d . . . . .
H7 H 0.609862 0.637155 0.510898 0.199 Uiso 1 1 calc R U . . .
C14 C 0.6210(5) 0.4376(6) 0.4712(3) 0.181(4) Uani 1 1 d . . . . .
C9 C 0.5485(5) 0.5119(5) 0.5552(3) 0.172(4) Uani 1 1 d . . . . .
C12 C 0.5866(5) 0.5298(5) 0.4823(4) 0.184(4) Uani 1 1 d . . . . .
C11 C 0.5358(5) 0.4586(6) 0.5341(4) 0.183(4) Uani 1 1 d . . . . .
O12 O 0.333333 0.666667 0.8455(6) 0.173(8) Uani 0.5 3 d S T P . .
H12A H 0.358170 0.666670 0.863626 0.260 Uiso 0.1667 1 d R U P . .
H12B H 0.308500 0.666670 0.863626 0.260 Uiso 0.1667 1 d R U P . .
C17 C 0.4598(6) 0.8526(6) 0.8458(3) 0.244(5) Uani 1 1 d D U . . .
H17A H 0.500049 0.868232 0.842208 0.366 Uiso 1 1 calc R U . . .
H17B H 0.442643 0.813537 0.855221 0.366 Uiso 1 1 calc R U . . .
H17C H 0.452787 0.873806 0.869004 0.366 Uiso 1 1 calc R U . . .
C16 C 0.4233(6) 0.9019(5) 0.7941(5) 0.242(5) Uani 1 1 d D U . . .
H16A H 0.404960 0.906414 0.820986 0.363 Uiso 1 1 calc R U . . .
H16B H 0.398612 0.892750 0.767743 0.363 Uiso 1 1 calc R U . . .
H16C H 0.458161 0.936666 0.788342 0.363 Uiso 1 1 calc R U . . .
C15 C 0.4189(5) 0.8211(5) 0.7671(4) 0.197(4) Uani 1 1 d D . . . .
H15 H 0.402834 0.826358 0.740383 0.237 Uiso 1 1 calc R U . . .


_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 Zr1 3.5018(12) 3_565 ?
Zr1 Zr1 3.4072(11) 15_556 ?
Zr1 Zr1 3.4069(11) 14_456 ?
Zr1 Zr1 3.5018(12) 2_665 ?
Zr1 O10 2.075(4) 3_565 ?
Zr1 O10 2.064(4) . ?
Zr1 O10 2.171(5) 14_456 ?
Zr1 O1 2.261(5) . ?
Zr1 O9 2.270(4) . ?
Zr1 O2 2.243(5) 15_556 ?
Zr1 O8 2.189(7) 6_565 ?
Zr1 O11 2.333(8) . ?
O10 H10 1.0000 . ?
O1 C1 1.262(8) . ?
O9 H9 1.0000 . ?
O2 C1 1.259(8) . ?
O8 C14 1.285(10) . ?
O5 C12 1.176(11) . ?
O11 C15 1.296(8) . ?
N1 C3 1.379(11) . ?
N1 C6 1.373(12) . ?
N1 C2 1.493(10) . ?
O3 C3 1.220(11) . ?
O4 C6 1.217(11) . ?
C1 C2 1.525(10) . ?
O6 C11 1.238(12) . ?
C4 C3 1.449(12) . ?
C4 C5 1.400(12) . ?
C4 C7 1.414(11) . ?
N2 C13 1.516(11) . ?
N2 C12 1.392(13) . ?
N2 C11 1.386(12) . ?
N3 C17 1.473(8) . ?
N3 C16 1.486(8) . ?
N3 C15 1.331(8) . ?
O7 C14 1.186(11) . ?
C5 C10 1.362(12) . ?
C5 C6 1.427(12) . ?
C10 H10A 0.9500 . ?
C10 C9 1.423(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.489(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C8 C7 1.407(12) . ?
C8 C9 1.349(12) . ?
C8 C12 1.486(13) . ?
C7 H7 0.9500 . ?
C9 C11 1.471(15) . ?
O12 H12A 0.8698 2_665 ?
O12 H12A 0.8698 3_565 ?
O12 H12A 0.8699 . ?
O12 H12B 0.8698 3_565 ?
O12 H12B 0.8699 . ?
O12 H12B 0.8698 2_665 ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15 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
Zr1 Zr1 Zr1 89.997(1) 14_456 2_665 ?
Zr1 Zr1 Zr1 61.85(3) 14_456 15_556 ?
Zr1 Zr1 Zr1 59.073(14) 15_556 2_665 ?
Zr1 Zr1 Zr1 59.076(13) 14_456 3_565 ?
Zr1 Zr1 Zr1 60.0 3_565 2_665 ?
Zr1 Zr1 Zr1 90.002(1) 15_556 3_565 ?
O10 Zr1 Zr1 92.73(14) . 14_456 ?
O10 Zr1 Zr1 35.38(11) 14_456 14_456 ?
O10 Zr1 Zr1 32.11(12) 3_565 3_565 ?
O10 Zr1 Zr1 88.36(11) 14_456 3_565 ?
O10 Zr1 Zr1 88.28(12) 3_565 2_665 ?
O10 Zr1 Zr1 37.61(14) 3_565 14_456 ?
O10 Zr1 Zr1 88.44(12) . 3_565 ?
O10 Zr1 Zr1 35.68(11) 14_456 15_556 ?
O10 Zr1 Zr1 92.73(14) 3_565 15_556 ?
O10 Zr1 Zr1 88.52(11) 14_456 2_665 ?
O10 Zr1 Zr1 32.30(12) . 2_665 ?
O10 Zr1 Zr1 37.51(14) . 15_556 ?
O10 Zr1 O10 109.7(2) . 3_565 ?
O10 Zr1 O10 73.09(17) . 14_456 ?
O10 Zr1 O10 72.90(18) 3_565 14_456 ?
O10 Zr1 O1 80.35(18) 3_565 . ?
O10 Zr1 O1 78.68(16) 14_456 . ?
O10 Zr1 O1 145.10(19) . . ?
O10 Zr1 O9 115.2(2) 14_456 . ?
O10 Zr1 O9 71.00(16) 3_565 . ?
O10 Zr1 O9 71.19(17) . . ?
O10 Zr1 O2 78.10(17) 14_456 15_556 ?
O10 Zr1 O2 82.07(19) . 15_556 ?
O10 Zr1 O2 143.32(18) 3_565 15_556 ?
O10 Zr1 O8 85.9(2) 3_565 6_565 ?
O10 Zr1 O8 139.1(2) . 6_565 ?
O10 Zr1 O8 147.1(2) 14_456 6_565 ?
O10 Zr1 O11 145.3(2) 3_565 . ?
O10 Zr1 O11 78.4(2) . . ?
O10 Zr1 O11 139.5(2) 14_456 . ?
O1 Zr1 Zr1 74.91(12) . 14_456 ?
O1 Zr1 Zr1 111.09(13) . 3_565 ?
O1 Zr1 Zr1 111.23(12) . 15_556 ?
O1 Zr1 Zr1 164.88(12) . 2_665 ?
O1 Zr1 O9 141.35(14) . . ?
O1 Zr1 O11 112.8(2) . . ?
O9 Zr1 Zr1 95.84(16) . 15_556 ?
O9 Zr1 Zr1 39.52(11) . 2_665 ?
O9 Zr1 Zr1 95.84(16) . 14_456 ?
O9 Zr1 Zr1 39.53(11) . 3_565 ?
O9 Zr1 O11 80.7(2) . . ?
O2 Zr1 Zr1 165.24(13) 15_556 3_565 ?
O2 Zr1 Zr1 113.18(14) 15_556 2_665 ?
O2 Zr1 Zr1 75.59(13) 15_556 15_556 ?
O2 Zr1 Zr1 109.90(13) 15_556 14_456 ?
O2 Zr1 O1 72.26(19) 15_556 . ?
O2 Zr1 O9 143.65(14) 15_556 . ?
O2 Zr1 O11 69.9(2) 15_556 . ?
O8 Zr1 Zr1 118.50(18) 6_565 14_456 ?
O8 Zr1 Zr1 116.35(16) 6_565 2_665 ?
O8 Zr1 Zr1 175.30(17) 6_565 15_556 ?
O8 Zr1 Zr1 86.46(18) 6_565 3_565 ?
O8 Zr1 O1 73.0(2) 6_565 . ?
O8 Zr1 O9 79.5(2) 6_565 . ?
O8 Zr1 O2 108.1(2) 6_565 15_556 ?
O8 Zr1 O11 69.1(3) 6_565 . ?
O11 Zr1 Zr1 110.2(2) . 15_556 ?
O11 Zr1 Zr1 82.2(2) . 2_665 ?
O11 Zr1 Zr1 171.1(2) . 14_456 ?
O11 Zr1 Zr1 119.29(19) . 3_565 ?
Zr1 O10 Zr1 107.1(2) . 15_556 ?
Zr1 O10 Zr1 106.72(19) 2_665 15_556 ?
Zr1 O10 Zr1 115.6(2) . 2_665 ?
Zr1 O10 H10 109.1 . . ?
Zr1 O10 H10 109.1 2_665 . ?
Zr1 O10 H10 109.1 15_556 . ?
C1 O1 Zr1 130.4(5) . . ?
Zr1 O9 Zr1 100.9(2) 2_665 3_565 ?
Zr1 O9 Zr1 100.9(2) 3_565 . ?
Zr1 O9 Zr1 100.9(2) 2_665 . ?
Zr1 O9 H9 117.0 2_665 . ?
Zr1 O9 H9 117.0 3_565 . ?
Zr1 O9 H9 117.0 . . ?
C1 O2 Zr1 130.5(5) . 14_456 ?
C14 O8 Zr1 144.3(7) . 8_654 ?
C15 O11 Zr1 121.4(7) . . ?
C3 N1 C2 123.1(9) . . ?
C6 N1 C3 112.0(8) . . ?
C6 N1 C2 122.8(8) . . ?
O1 C1 C2 114.4(7) . . ?
O2 C1 O1 128.0(7) . . ?
O2 C1 C2 117.6(7) . . ?
C5 C4 C3 108.1(8) . . ?
C5 C4 C7 121.9(9) . . ?
C7 C4 C3 129.9(10) . . ?
C12 N2 C13 119.6(9) . . ?
C11 N2 C13 125.5(10) . . ?
C11 N2 C12 113.7(9) . . ?
C17 N3 C16 120.1(10) . . ?
C15 N3 C17 129.1(10) . . ?
C15 N3 C16 110.7(10) . . ?
N1 C3 C4 105.1(9) . . ?
O3 C3 N1 126.4(9) . . ?
O3 C3 C4 128.4(9) . . ?
C4 C5 C6 107.6(9) . . ?
C10 C5 C4 121.3(8) . . ?
C10 C5 C6 131.1(10) . . ?
C5 C10 H10A 121.4 . . ?
C5 C10 C9 117.1(9) . . ?
C9 C10 H10A 121.4 . . ?
N1 C6 C5 106.7(9) . . ?
O4 C6 N1 124.9(9) . . ?
O4 C6 C5 128.3(11) . . ?
N2 C13 H13A 110.2 . . ?
N2 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 N2 107.5(9) . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
N1 C2 C1 110.8(6) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C7 C8 C12 127.1(9) . . ?
C9 C8 C7 122.4(8) . . ?
C9 C8 C12 110.4(9) . . ?
C4 C7 H7 122.3 . . ?
C8 C7 C4 115.3(9) . . ?
C8 C7 H7 122.3 . . ?
O8 C14 C13 113.8(9) . . ?
O7 C14 O8 122.5(11) . . ?
O7 C14 C13 123.7(10) . . ?
C10 C9 C11 130.0(11) . . ?
C8 C9 C10 121.9(10) . . ?
C8 C9 C11 108.0(8) . . ?
O5 C12 N2 126.8(10) . . ?
O5 C12 C8 130.6(11) . . ?
N2 C12 C8 102.6(9) . . ?
O6 C11 N2 124.3(11) . . ?
O6 C11 C9 130.7(10) . . ?
N2 C11 C9 105.0(10) . . ?
H12A O12 H12A 86.4 . 3_565 ?
H12A O12 H12A 86.4 . 2_665 ?
H12A O12 H12A 86.4 2_665 3_565 ?
H12A O12 H12B 104.5 2_665 2_665 ?
H12A O12 H12B 46.6 . 2_665 ?
H12A O12 H12B 46.6 2_665 3_565 ?
H12A O12 H12B 46.6 . 3_565 ?
H12A O12 H12B 46.6 3_565 2_665 ?
H12A O12 H12B 104.5 . . ?
H12A O12 H12B 104.5 3_565 3_565 ?
H12B O12 H12A 46.6 . 3_565 ?
H12B O12 H12A 46.6 . 2_665 ?
H12B O12 H12B 86.4 2_665 3_565 ?
H12B O12 H12B 86.4 . 3_565 ?
H12B O12 H12B 86.4 . 2_665 ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O11 C15 N3 113.4(10) . . ?
O11 C15 H15 123.3 . . ?
N3 C15 H15 123.3 . . ?

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 C1 O2 9.0(11) . . . . ?
Zr1 O1 C1 C2 -170.6(5) . . . . ?
Zr1 O2 C1 O1 -1.1(11) 14_456 . . . ?
Zr1 O2 C1 C2 178.5(5) 14_456 . . . ?
Zr1 O8 C14 O7 173.7(9) 8_654 . . . ?
Zr1 O8 C14 C13 -5.7(19) 8_654 . . . ?
Zr1 O11 C15 N3 -169.3(7) . . . . ?
O1 C1 C2 N1 173.7(7) . . . . ?
O2 C1 C2 N1 -6.0(11) . . . . ?
C4 C5 C10 C9 0.6(15) . . . . ?
C4 C5 C6 N1 -2.7(12) . . . . ?
C4 C5 C6 O4 179.8(11) . . . . ?
N2 C13 C14 O8 -169.2(9) . . . . ?
N2 C13 C14 O7 11.4(18) . . . . ?
C3 N1 C6 O4 -176.0(10) . . . . ?
C3 N1 C6 C5 6.4(11) . . . . ?
C3 N1 C2 C1 90.8(10) . . . . ?
C3 C4 C5 C10 179.2(9) . . . . ?
C3 C4 C5 C6 -1.6(11) . . . . ?
C3 C4 C7 C8 -179.0(9) . . . . ?
C5 C4 C3 N1 5.3(10) . . . . ?
C5 C4 C3 O3 -171.3(11) . . . . ?
C5 C4 C7 C8 -3.1(14) . . . . ?
C5 C10 C9 C8 -3.0(17) . . . . ?
C5 C10 C9 C11 -177.2(11) . . . . ?
C10 C5 C6 N1 176.3(10) . . . . ?
C10 C5 C6 O4 -1(2) . . . . ?
C10 C9 C11 O6 -5(2) . . . . ?
C10 C9 C11 N2 178.0(11) . . . . ?
C6 N1 C3 O3 169.4(10) . . . . ?
C6 N1 C3 C4 -7.3(11) . . . . ?
C6 N1 C2 C1 -71.5(11) . . . . ?
C6 C5 C10 C9 -178.3(10) . . . . ?
C13 N2 C12 O5 9(2) . . . . ?
C13 N2 C12 C8 -171.9(9) . . . . ?
C13 N2 C11 O6 -10(2) . . . . ?
C13 N2 C11 C9 168.0(10) . . . . ?
C2 N1 C3 O3 5.4(15) . . . . ?
C2 N1 C3 C4 -171.2(7) . . . . ?
C2 N1 C6 O4 -12.0(16) . . . . ?
C2 N1 C6 C5 170.4(7) . . . . ?
C8 C9 C11 O6 -179.3(14) . . . . ?
C8 C9 C11 N2 3.2(14) . . . . ?
C7 C4 C3 N1 -178.4(9) . . . . ?
C7 C4 C3 O3 5.1(18) . . . . ?
C7 C4 C5 C10 2.5(15) . . . . ?
C7 C4 C5 C6 -178.3(9) . . . . ?
C7 C8 C9 C10 2.3(18) . . . . ?
C7 C8 C9 C11 177.6(10) . . . . ?
C7 C8 C12 O5 1(2) . . . . ?
C7 C8 C12 N2 -177.8(11) . . . . ?
C9 C8 C7 C4 0.7(16) . . . . ?
C9 C8 C12 O5 -175.5(14) . . . . ?
C9 C8 C12 N2 5.5(14) . . . . ?
C12 N2 C13 C14 81.1(14) . . . . ?
C12 N2 C11 O6 -177.3(13) . . . . ?
C12 N2 C11 C9 0.3(14) . . . . ?
C12 C8 C7 C4 -175.6(10) . . . . ?
C12 C8 C9 C10 179.2(10) . . . . ?
C12 C8 C9 C11 -5.5(14) . . . . ?
C11 N2 C13 C14 -85.9(14) . . . . ?
C11 N2 C12 O5 177.6(13) . . . . ?
C11 N2 C12 C8 -3.4(14) . . . . ?
C17 N3 C15 O11 -1(2) . . . . ?
C16 N3 C15 O11 -177.9(11) . . . . ?

_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 -0.618 -0.841 -0.061 11848.6 389.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_zrnmp_0m
_database_code_depnum_ccdc_archive 'CCDC 2364998'
loop_
_audit_author_name
_audit_author_address
'youcong li'
;nanjing university
China
;
_audit_update_record             
;
2024-06-22 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2024-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C91.5 H53.5 N13.5 O57.5 Zr6, 1(O)'
_chemical_formula_sum            'C91.50 H53.50 N13.50 O58.50 Zr6'
_chemical_formula_weight         2825.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   29.134(5)
_cell_length_b                   29.134(5)
_cell_length_c                   27.351(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20105(8)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      18.76
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1165 before and 0.0785 after correction.
The Ratio of minimum to maximum transmission is 0.7687.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4215
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1630
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            140447
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.616
_diffrn_reflns_theta_min         2.422
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4771
_reflns_number_total             8346
_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 V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.714
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         8346
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0984
_refine_ls_restrained_S_all      1.081
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2762
_refine_ls_wR_factor_ref         0.3122
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1-C2 = C1A-C2
 1.5 with sigma of 0.01
 O2A-C1A = O2-C1 = O1A-C1A = O1-C1
 1.25 with sigma of 0.01
 N3-C19
 1.5 with sigma of 0.01
 O11-C15
 1.3 with sigma of 0.01
 C17-C18 = C17-C16 = C15-C16 = N3-C15 = N3-C18
 1.5 with sigma of 0.01
 C17-N3 = C18-C15
 2.5 with sigma of 0.01
 C17-C15 = C16-C18
 2.5 with sigma of 0.01
 C16-N3
 2.5 with sigma of 0.01
 O1A-O2A
 2.2 with sigma of 0.01
 C19-C18
 2.5 with sigma of 0.01
 C15-C19
 2.5 with sigma of 0.01
3. Restrained planarity
 O1A, C2, O2A, C1A
 with sigma of 0.1
 C2, O1, C1, O2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O1A \\sim O1 \\sim O2A \\sim C1 \\sim O2 \\sim C1A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O11 \\sim N3 \\sim C18 \\sim C16 \\sim C17 \\sim C15 \\sim C19: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O1A) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(O1A)=Sof(H2BC)=Sof(H2BD)=Sof(O2A)=Sof(C1A)=1-FVAR(1)
 Sof(H2AA)=Sof(H2AB)=Sof(O1)=Sof(C1)=Sof(O2)=FVAR(1)
 Fixed Sof: H9(0.33333) O11(0.25) N3(0.25) C18(0.25) H18A(0.25) H18B(0.25)
 O12(0.16667) C16(0.25) H16A(0.25) H16B(0.25) C17(0.25) H17A(0.25) H17B(0.25)
 C15(0.25) C19(0.25) H19A(0.25) H19B(0.25) H19C(0.25)
6.a Riding coordinates:
 C19(H19A,H19B,H19C)
6.b Ternary CH refined with riding coordinates:
 O9(H9), O10(H10)
6.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C2(H2AA,H2AB), C2(H2BC,H2BD), C18(H18A,H18B), C16(H16A,H16B),
 C17(H17A,H17B)
6.d Aromatic/amide H refined with riding coordinates:
 C10(H10A), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.37891(2) 0.63372(2) 0.61739(2) 0.0661(3) Uani 1 1 d . . . . .
O9 O 0.30134(14) 0.58991(14) 0.63738(14) 0.0652(10) Uani 1 1 d . . . . .
H9 H 0.285911 0.553068 0.624292 0.098 Uiso 0.3333 1 calc R U P A 1
O10 O 0.333333 0.666667 0.5803(2) 0.0705(17) Uani 1 3 d S T P B .
H10 H 0.333333 0.666667 0.543743 0.106 Uiso 1 3 calc R U P . .
O7 O 0.53723(16) 0.34648(17) 0.36671(15) 0.0730(10) Uani 1 1 d . . . . .
O8 O 0.51541(15) 0.29351(17) 0.30144(15) 0.0745(11) Uani 1 1 d . . . . .
N2 N 0.4488(2) 0.3535(3) 0.3607(2) 0.0988(18) Uani 1 1 d . . . . .
O5 O 0.3999(3) 0.2998(3) 0.4237(3) 0.146(2) Uani 1 1 d . . . . .
O6 O 0.5021(3) 0.4290(3) 0.3140(2) 0.133(2) Uani 1 1 d . . . . .
O3 O 0.3895(3) 0.4602(3) 0.5521(2) 0.148(3) Uani 1 1 d . . . . .
C14 C 0.5070(2) 0.3192(2) 0.3334(2) 0.0738(15) Uani 1 1 d . . . . .
O4 O 0.4970(4) 0.5917(3) 0.4452(3) 0.154(3) Uani 1 1 d . . . . .
O1A O 0.3909(5) 0.6161(4) 0.5464(3) 0.092(2) Uani 0.583(12) 1 d D U P B 2
N1 N 0.4424(4) 0.5342(3) 0.5068(3) 0.130(3) Uani 1 1 d . . . . .
C8 C 0.4323(4) 0.3936(4) 0.4243(3) 0.103(2) Uani 1 1 d . . . . .
C11 C 0.4235(4) 0.3432(4) 0.4048(3) 0.107(2) Uani 1 1 d . . . . .
C9 C 0.4634(3) 0.4329(4) 0.3917(3) 0.101(2) Uani 1 1 d . . . . .
C13 C 0.4527(3) 0.3142(4) 0.3301(3) 0.106(3) Uani 1 1 d . . . . .
H13A H 0.445399 0.318814 0.295680 0.127 Uiso 1 1 calc R U . . .
H13B H 0.425517 0.278156 0.340613 0.127 Uiso 1 1 calc R U . . .
C5 C 0.4612(4) 0.4964(4) 0.4429(3) 0.116(3) Uani 1 1 d . . . . .
C12 C 0.4749(4) 0.4072(5) 0.3499(3) 0.111(3) Uani 1 1 d . . . . .
C10 C 0.4799(4) 0.4868(4) 0.3987(3) 0.120(3) Uani 1 1 d . . . . .
H10A H 0.501300 0.513886 0.376105 0.144 Uiso 1 1 calc R U . . .
C2 C 0.4357(4) 0.5716(4) 0.5364(3) 0.145(4) Uani 1 1 d D . . . .
H2AA H 0.465195 0.607964 0.530091 0.174 Uiso 0.417(12) 1 calc R U P B 1
H2AB H 0.436616 0.563582 0.571473 0.174 Uiso 0.417(12) 1 calc R U P B 1
H2BC H 0.469564 0.605709 0.536514 0.174 Uiso 0.583(12) 1 calc R U P B 2
H2BD H 0.428563 0.558332 0.570490 0.174 Uiso 0.583(12) 1 calc R U P B 2
C4 C 0.4290(4) 0.4554(4) 0.4752(3) 0.119(3) Uani 1 1 d . . . . .
C7 C 0.4147(4) 0.4051(4) 0.4680(3) 0.118(3) Uani 1 1 d . . . . .
H7 H 0.393825 0.378337 0.491056 0.141 Uiso 1 1 calc R U . . .
O1 O 0.3546(7) 0.5812(7) 0.5506(5) 0.107(3) Uani 0.417(12) 1 d D U P B 1
C6 C 0.4694(5) 0.5465(5) 0.4622(3) 0.136(4) Uani 1 1 d . . . . .
C3 C 0.4144(5) 0.4806(4) 0.5157(3) 0.133(4) Uani 1 1 d . . . . .
O2A O 0.3581(6) 0.5460(6) 0.4956(6) 0.160(5) Uani 0.583(12) 1 d D U P B 2
C1 C 0.3833(6) 0.5686(7) 0.5247(5) 0.120(4) Uani 0.417(12) 1 d D U P B 1
O11 O 0.4333(4) 0.6785(5) 0.5506(4) 0.053(3) Uani 0.25 1 d D U P B -1
N3 N 0.5187(7) 0.7657(6) 0.5721(5) 0.100(5) Uani 0.25 1 d D U P B -1
C18 C 0.5548(9) 0.8091(6) 0.5364(7) 0.103(6) Uani 0.25 1 d D U P B -1
H18A H 0.592344 0.824056 0.546202 0.124 Uiso 0.25 1 calc R U P B -1
H18B H 0.546315 0.837972 0.536266 0.124 Uiso 0.25 1 calc R U P B -1
O12 O 0.333333 0.666667 0.4773(7) 0.182(11) Uani 0.5 3 d S T P . .
C16 C 0.4978(9) 0.7280(7) 0.4886(6) 0.092(5) Uani 0.25 1 d D U P B -1
H16A H 0.468592 0.725151 0.467923 0.110 Uiso 0.25 1 calc R U P B -1
H16B H 0.507436 0.701730 0.476970 0.110 Uiso 0.25 1 calc R U P B -1
C17 C 0.5459(10) 0.7842(8) 0.4853(6) 0.106(6) Uani 0.25 1 d D U P B -1
H17A H 0.577639 0.782682 0.474734 0.127 Uiso 0.25 1 calc R U P B -1
H17B H 0.539118 0.805510 0.461338 0.127 Uiso 0.25 1 calc R U P B -1
C15 C 0.4803(6) 0.7172(6) 0.5415(6) 0.081(4) Uani 0.25 1 d D U P B -1
O2 O 0.3736(8) 0.5607(8) 0.4793(4) 0.120(4) Uani 0.417(12) 1 d D U P B 1
C1A C 0.3934(5) 0.5818(5) 0.5211(5) 0.121(3) Uani 0.583(12) 1 d D U P B 2
C19 C 0.4878(12) 0.7833(11) 0.6034(12) 0.182(13) Uani 0.25 1 d D U P B -1
H19A H 0.506320 0.796944 0.634577 0.274 Uiso 0.25 1 d R U P B -1
H19B H 0.452380 0.753144 0.609557 0.274 Uiso 0.25 1 d R U P B -1
H19C H 0.484730 0.811344 0.586557 0.274 Uiso 0.25 1 d R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Zr1 3.3506(11) 14_456 ?
Zr1 Zr1 3.4465(12) 2_665 ?
Zr1 Zr1 3.3506(11) 15_556 ?
Zr1 O9 2.048(4) 2_665 ?
Zr1 O9 2.038(4) . ?
Zr1 O9 2.149(4) 15_556 ?
Zr1 O10 2.233(3) . ?
Zr1 O7 2.254(4) 10_666 ?
Zr1 O8 2.258(4) 5 ?
Zr1 O1A 2.081(7) . ?
Zr1 O1 2.257(14) . ?
Zr1 O11 2.340(11) . ?
O9 H9 1.0000 . ?
O10 H10 1.0000 . ?
O7 C14 1.239(7) . ?
O8 C14 1.253(7) . ?
N2 C11 1.368(10) . ?
N2 C13 1.468(9) . ?
N2 C12 1.386(11) . ?
O5 C11 1.211(10) . ?
O6 C12 1.223(10) . ?
O3 C3 1.201(10) . ?
C14 C13 1.516(9) . ?
O4 C6 1.241(11) . ?
O1A C1A 1.249(8) . ?
N1 C2 1.449(10) . ?
N1 C6 1.396(11) . ?
N1 C3 1.375(12) . ?
C8 C11 1.459(12) . ?
C8 C9 1.375(11) . ?
C8 C7 1.406(10) . ?
C9 C12 1.492(10) . ?
C9 C10 1.408(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C5 C10 1.410(11) . ?
C5 C4 1.403(12) . ?
C5 C6 1.455(12) . ?
C10 H10A 0.9500 . ?
C2 H2AA 0.9900 . ?
C2 H2AB 0.9900 . ?
C2 H2BC 0.9900 . ?
C2 H2BD 0.9900 . ?
C2 C1 1.519(9) . ?
C2 C1A 1.465(9) . ?
C4 C7 1.321(11) . ?
C4 C3 1.503(11) . ?
C7 H7 0.9500 . ?
O1 C1 1.281(9) . ?
O2A C1A 1.248(9) . ?
C1 O2 1.268(9) . ?
O11 C15 1.292(9) . ?
N3 C18 1.526(9) . ?
N3 C15 1.539(9) . ?
N3 C19 1.505(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.535(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.536(9) . ?
C16 C15 1.512(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 H19A 0.9798 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9802 . ?

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
Zr1 Zr1 Zr1 59.045(13) 15_556 2_665 ?
Zr1 Zr1 Zr1 90.0 14_456 2_665 ?
Zr1 Zr1 Zr1 61.90(3) 14_456 15_556 ?
O9 Zr1 Zr1 93.50(11) . 15_556 ?
O9 Zr1 Zr1 32.38(10) 2_665 2_665 ?
O9 Zr1 Zr1 93.48(11) 2_665 14_456 ?
O9 Zr1 Zr1 35.72(9) 15_556 15_556 ?
O9 Zr1 Zr1 88.90(9) 15_556 2_665 ?
O9 Zr1 Zr1 38.01(11) . 14_456 ?
O9 Zr1 Zr1 35.99(10) 15_556 14_456 ?
O9 Zr1 Zr1 89.00(10) . 2_665 ?
O9 Zr1 Zr1 38.09(11) 2_665 15_556 ?
O9 Zr1 O9 73.96(14) . 15_556 ?
O9 Zr1 O9 73.76(14) 2_665 15_556 ?
O9 Zr1 O9 111.14(19) . 2_665 ?
O9 Zr1 O10 115.83(18) 15_556 . ?
O9 Zr1 O10 71.12(13) 2_665 . ?
O9 Zr1 O10 71.30(13) . . ?
O9 Zr1 O7 79.71(14) 15_556 10_666 ?
O9 Zr1 O7 80.84(15) 2_665 10_666 ?
O9 Zr1 O7 146.03(15) . 10_666 ?
O9 Zr1 O8 146.16(16) 2_665 5 ?
O9 Zr1 O8 78.86(14) 15_556 5 ?
O9 Zr1 O8 79.14(15) . 5 ?
O9 Zr1 O1A 111.5(4) . . ?
O9 Zr1 O1A 119.0(3) 2_665 . ?
O9 Zr1 O1 141.4(4) 2_665 . ?
O9 Zr1 O1 85.3(4) . . ?
O9 Zr1 O1 144.7(4) 15_556 . ?
O9 Zr1 O11 141.4(3) 15_556 . ?
O9 Zr1 O11 142.0(3) . . ?
O9 Zr1 O11 77.8(3) 2_665 . ?
O10 Zr1 Zr1 95.78(13) . 15_556 ?
O10 Zr1 Zr1 95.79(13) . 14_456 ?
O10 Zr1 Zr1 39.51(10) . 2_665 ?
O10 Zr1 O7 141.16(12) . 10_666 ?
O10 Zr1 O8 140.51(12) . 5 ?
O10 Zr1 O1 82.6(3) . . ?
O10 Zr1 O11 77.8(3) . . ?
O7 Zr1 Zr1 111.82(11) 10_666 2_665 ?
O7 Zr1 Zr1 112.59(11) 10_666 14_456 ?
O7 Zr1 Zr1 76.48(10) 10_666 15_556 ?
O7 Zr1 O8 74.97(15) 10_666 5 ?
O7 Zr1 O1 105.2(4) 10_666 . ?
O7 Zr1 O11 70.3(3) 10_666 . ?
O8 Zr1 Zr1 164.86(10) 5 2_665 ?
O8 Zr1 Zr1 111.90(11) 5 15_556 ?
O8 Zr1 Zr1 74.87(10) 5 14_456 ?
O8 Zr1 O11 114.6(3) 5 . ?
O1A Zr1 Zr1 144.9(3) . 14_456 ?
O1A Zr1 O10 83.8(3) . . ?
O1A Zr1 O8 83.3(3) . 5 ?
O1 Zr1 Zr1 178.3(3) . 15_556 ?
O1 Zr1 Zr1 119.6(3) . 2_665 ?
O1 Zr1 Zr1 117.5(5) . 14_456 ?
O1 Zr1 O8 69.2(4) . 5 ?
O1 Zr1 O11 69.1(6) . . ?
O11 Zr1 Zr1 80.6(3) . 2_665 ?
O11 Zr1 Zr1 170.5(3) . 14_456 ?
O11 Zr1 Zr1 111.3(3) . 15_556 ?
Zr1 O9 Zr1 115.06(18) . 3_565 ?
Zr1 O9 Zr1 106.28(16) . 14_456 ?
Zr1 O9 Zr1 105.91(16) 3_565 14_456 ?
Zr1 O9 H9 109.8 . . ?
Zr1 O9 H9 109.8 14_456 . ?
Zr1 O9 H9 109.8 3_565 . ?
Zr1 O10 Zr1 100.98(19) 2_665 3_565 ?
Zr1 O10 Zr1 100.99(19) 2_665 . ?
Zr1 O10 Zr1 100.99(19) 3_565 . ?
Zr1 O10 H10 117.0 2_665 . ?
Zr1 O10 H10 117.0 3_565 . ?
Zr1 O10 H10 117.0 . . ?
C14 O7 Zr1 129.6(4) . 10_666 ?
C14 O8 Zr1 131.5(4) . 9_554 ?
C11 N2 C13 125.1(8) . . ?
C11 N2 C12 111.5(7) . . ?
C12 N2 C13 123.2(7) . . ?
O7 C14 O8 127.4(6) . . ?
O7 C14 C13 118.6(6) . . ?
O8 C14 C13 114.0(5) . . ?
C1A O1A Zr1 143.0(9) . . ?
C6 N1 C2 124.6(8) . . ?
C3 N1 C2 121.9(8) . . ?
C3 N1 C6 112.6(8) . . ?
C9 C8 C11 108.2(7) . . ?
C9 C8 C7 121.3(8) . . ?
C7 C8 C11 130.5(9) . . ?
N2 C11 C8 107.3(8) . . ?
O5 C11 N2 124.6(9) . . ?
O5 C11 C8 128.1(8) . . ?
C8 C9 C12 107.4(8) . . ?
C8 C9 C10 123.7(7) . . ?
C10 C9 C12 128.9(9) . . ?
N2 C13 C14 112.0(6) . . ?
N2 C13 H13A 109.2 . . ?
N2 C13 H13B 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C10 C5 C6 128.6(9) . . ?
C4 C5 C10 122.1(8) . . ?
C4 C5 C6 109.3(7) . . ?
N2 C12 C9 105.6(8) . . ?
O6 C12 N2 127.2(9) . . ?
O6 C12 C9 127.2(10) . . ?
C9 C10 C5 112.9(8) . . ?
C9 C10 H10A 123.6 . . ?
C5 C10 H10A 123.6 . . ?
N1 C2 H2AA 109.6 . . ?
N1 C2 H2AB 109.6 . . ?
N1 C2 H2BC 108.3 . . ?
N1 C2 H2BD 108.3 . . ?
N1 C2 C1 110.4(9) . . ?
N1 C2 C1A 115.8(9) . . ?
H2AA C2 H2AB 108.1 . . ?
H2BC C2 H2BD 107.4 . . ?
C1 C2 H2AA 109.6 . . ?
C1 C2 H2AB 109.6 . . ?
C1A C2 H2BC 108.3 . . ?
C1A C2 H2BD 108.3 . . ?
C5 C4 C3 106.2(8) . . ?
C7 C4 C5 123.7(7) . . ?
C7 C4 C3 130.0(9) . . ?
C8 C7 H7 121.9 . . ?
C4 C7 C8 116.2(8) . . ?
C4 C7 H7 121.9 . . ?
C1 O1 Zr1 127.9(12) . . ?
O4 C6 N1 125.7(9) . . ?
O4 C6 C5 128.5(8) . . ?
N1 C6 C5 105.7(9) . . ?
O3 C3 N1 125.4(8) . . ?
O3 C3 C4 128.1(9) . . ?
N1 C3 C4 105.8(8) . . ?
O1 C1 C2 130.3(12) . . ?
O2 C1 C2 110.0(14) . . ?
O2 C1 O1 118.4(13) . . ?
C15 O11 Zr1 140.0(11) . . ?
C18 N3 C15 107.1(5) . . ?
C19 N3 C18 111.3(10) . . ?
C19 N3 C15 109.8(9) . . ?
N3 C18 H18A 110.1 . . ?
N3 C18 H18B 110.1 . . ?
N3 C18 C17 107.9(5) . . ?
H18A C18 H18B 108.4 . . ?
C17 C18 H18A 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C17 C16 H16A 110.1 . . ?
C17 C16 H16B 110.1 . . ?
C15 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
C15 C16 C17 108.0(5) . . ?
C18 C17 C16 107.4(5) . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
C16 C17 H17A 110.2 . . ?
C16 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
O11 C15 N3 131.4(13) . . ?
O11 C15 C16 117.8(15) . . ?
C16 C15 N3 108.5(5) . . ?
O1A C1A C2 113.3(9) . . ?
O2A C1A O1A 128.7(11) . . ?
O2A C1A C2 114.5(13) . . ?
N3 C19 H9 101.7(15) . 2_665 ?
N3 C19 H19A 109.4 . . ?
N3 C19 H19B 109.4 . . ?
N3 C19 H19C 109.7 . . ?
H19A C19 H9 94.2 . 2_665 ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H9 21.7 . 2_665 ?
H19B C19 H19C 109.5 . . ?
H19C C19 H9 130.6 . 2_665 ?

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 O7 C14 O8 3.9(9) 10_666 . . . ?
Zr1 O7 C14 C13 -177.5(5) 10_666 . . . ?
Zr1 O8 C14 O7 -5.1(9) 9_554 . . . ?
Zr1 O8 C14 C13 176.4(5) 9_554 . . . ?
Zr1 O1A C1A C2 -60.6(18) . . . . ?
Zr1 O1A C1A O2A 97(2) . . . . ?
Zr1 O1 C1 C2 18(3) . . . . ?
Zr1 O1 C1 O2 -147.9(17) . . . . ?
Zr1 O11 C15 N3 -24(4) . . . . ?
Zr1 O11 C15 C16 175.7(15) . . . . ?
O7 C14 C13 N2 13.9(10) . . . . ?
O8 C14 C13 N2 -167.3(7) . . . . ?
N1 C2 C1 O1 156.1(17) . . . . ?
N1 C2 C1 O2 -37.1(17) . . . . ?
N1 C2 C1A O1A -176.7(10) . . . . ?
N1 C2 C1A O2A 22.3(18) . . . . ?
C8 C9 C12 N2 0.7(9) . . . . ?
C8 C9 C12 O6 -178.6(9) . . . . ?
C8 C9 C10 C5 0.1(13) . . . . ?
C11 N2 C13 C14 -103.4(9) . . . . ?
C11 N2 C12 O6 177.9(9) . . . . ?
C11 N2 C12 C9 -1.3(9) . . . . ?
C11 C8 C9 C12 0.2(9) . . . . ?
C11 C8 C9 C10 -179.9(8) . . . . ?
C11 C8 C7 C4 -179.4(9) . . . . ?
C9 C8 C11 N2 -1.0(10) . . . . ?
C9 C8 C11 O5 176.9(10) . . . . ?
C9 C8 C7 C4 1.3(14) . . . . ?
C13 N2 C11 O5 -1.9(14) . . . . ?
C13 N2 C11 C8 176.1(6) . . . . ?
C13 N2 C12 O6 3.2(13) . . . . ?
C13 N2 C12 C9 -176.0(6) . . . . ?
C5 C4 C7 C8 -2.0(16) . . . . ?
C5 C4 C3 O3 -175.9(12) . . . . ?
C5 C4 C3 N1 -5.4(12) . . . . ?
C12 N2 C11 O5 -176.5(9) . . . . ?
C12 N2 C11 C8 1.5(9) . . . . ?
C12 N2 C13 C14 70.6(10) . . . . ?
C12 C9 C10 C5 -179.9(9) . . . . ?
C10 C9 C12 N2 -179.3(8) . . . . ?
C10 C9 C12 O6 1.5(15) . . . . ?
C10 C5 C4 C7 1.8(17) . . . . ?
C10 C5 C4 C3 -176.1(9) . . . . ?
C10 C5 C6 O4 -4(2) . . . . ?
C10 C5 C6 N1 179.6(10) . . . . ?
C2 N1 C6 O4 10.2(18) . . . . ?
C2 N1 C6 C5 -173.7(9) . . . . ?
C2 N1 C3 O3 -13.5(18) . . . . ?
C2 N1 C3 C4 175.6(9) . . . . ?
C4 C5 C10 C9 -0.8(14) . . . . ?
C4 C5 C6 O4 177.1(12) . . . . ?
C4 C5 C6 N1 1.1(13) . . . . ?
C7 C8 C11 N2 179.6(9) . . . . ?
C7 C8 C11 O5 -2.5(17) . . . . ?
C7 C8 C9 C12 179.7(8) . . . . ?
C7 C8 C9 C10 -0.4(14) . . . . ?
C7 C4 C3 O3 6(2) . . . . ?
C7 C4 C3 N1 176.9(11) . . . . ?
C6 N1 C2 C1 94.1(13) . . . . ?
C6 N1 C2 C1A 80.3(14) . . . . ?
C6 N1 C3 O3 177.2(11) . . . . ?
C6 N1 C3 C4 6.4(12) . . . . ?
C6 C5 C10 C9 -179.2(10) . . . . ?
C6 C5 C4 C7 -179.5(10) . . . . ?
C6 C5 C4 C3 2.6(12) . . . . ?
C3 N1 C2 C1 -73.8(13) . . . . ?
C3 N1 C2 C1A -87.6(13) . . . . ?
C3 N1 C6 O4 179.0(11) . . . . ?
C3 N1 C6 C5 -4.9(13) . . . . ?
C3 C4 C7 C8 175.4(10) . . . . ?
N3 C18 C17 C16 9(3) . . . . ?
C18 N3 C15 O11 -154(2) . . . . ?
C18 N3 C15 C16 8(2) . . . . ?
C17 C16 C15 O11 163(2) . . . . ?
C17 C16 C15 N3 -2(3) . . . . ?
C15 N3 C18 C17 -11(3) . . . . ?
C15 C16 C17 C18 -4(3) . . . . ?
C19 N3 C18 C17 -131(2) . . . . ?
C19 N3 C15 O11 -33(3) . . . . ?
C19 N3 C15 C16 129(2) . . . . ?

_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 -0.316 -0.420 -0.484 12388.5 95.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_zrdmso_0m
_database_code_depnum_ccdc_archive 'CCDC 2364997'
loop_
_audit_author_name
_audit_author_address
'youcong li'
;nanjing university
China
;
_audit_update_record             
;
2024-06-22 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2024-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C87 H49 N12 O57.5 S1.5 Zr6, 0.333(H6 O3)'
_chemical_formula_sum            'C87 H51 N12 O58.50 S1.50 Zr6'
_chemical_formula_weight         2795.80
_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'
S S 0.1246 0.1234 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   29.323(4)
_cell_length_b                   29.323(4)
_cell_length_c                   27.527(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20499(7)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1124 before and 0.0841 after correction.
The Ratio of minimum to maximum transmission is 0.8065.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4167
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1781
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            129121
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.440
_diffrn_reflns_theta_min         2.220
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4710
_reflns_number_total             8419
_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 V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.090
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         8419
_refine_ls_number_restraints     495
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.1175
_refine_ls_restrained_S_all      1.129
_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)+(0.1600P)²+90.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3087
_refine_ls_wR_factor_ref         0.3383
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C2-C1A = C1-C2
 1.5 with sigma of 0.01
 O1A-C1A = O1-C1 = O2A-C1A = O2-C1
 1.25 with sigma of 0.01
 O1_1-S1_1
 O1_3-S1_3
 1.69 with sigma of 0.02
 S1_1-C1_1 = S1_1-C2_1
 S1_3-C1_3 = S1_3-C2_3
 1.89 with sigma of 0.02
 O1_1-C1_1 = O1_1-C2_1
 O1_3-C1_3 = O1_3-C2_3
 2.79 with sigma of 0.04
 C1_3-C2_3
 3 with sigma of 0.02
 Zr1-O1A \\sim Zr1-O1
 with sigma of 0.02
 C1_1-O1_1 \\sim C2_1-O1_1
 C1_3-O1_3 \\sim C2_3-O1_3
 with sigma of 0.04
 S1_1-C1_1 \\sim S1_1-C2_1
 S1_3-C1_3 \\sim S1_3-C2_3
 with sigma of 0.02
 S1_1-O1_1
 S1_3-O1_3
 with sigma of 0.02
 Zr1-O1_3 \\sim Zr1-O1_1
 with sigma of 0.02
3. Restrained planarity
 O2, C1, O1, C2
 with sigma of 0.1
 C1A, O2A, O1A, C2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O1 \\sim C1A \\sim O2 \\sim O1A \\sim C1 \\sim O2A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O1_1 \\sim C1_1 \\sim C2_1 \\sim S1_1 \\sim O1_3 \\sim C1_3 \\sim C2_3 \\sim
S1_3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Uanis(O2) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1_1) \\sim Ueq, Uanis(C1_1) \\sim Ueq, Uanis(C2_1) \\sim Ueq,
Uanis(S1_1) \\sim Ueq, Uanis(O1_3) \\sim Ueq, Uanis(C1_3) \\sim Ueq,
Uanis(C2_3) \\sim Ueq, Uanis(S1_3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H2BC)=Sof(H2BD)=Sof(C1A)=Sof(O1A)=Sof(O2A)=1-FVAR(1)
 Sof(O1)=Sof(H2AA)=Sof(H2AB)=Sof(O2)=Sof(C1)=FVAR(1)
 Fixed Sof: H9(0.33333) O11(0.16667) H11A(0.16667) H11B(0.16667) O1(0.125)
 C1(0.125) H1A(0.125) H1B(0.125) H1C(0.125) C2(0.125) H2A(0.125) H2B(0.125)
 H2C(0.125) S1(0.125) O1(0.125) S1(0.125) C1(0.125) H1A(0.125) H1B(0.125)
 H1C(0.125) C2(0.125) H2A(0.125) H2B(0.125) H2C(0.125)
7.a Riding coordinates:
 O11(H11A,H11B)
7.b Ternary CH refined with riding coordinates:
 O9(H9), O10(H10)
7.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C2(H2BC,H2BD), C2(H2AA,H2AB)
7.d Aromatic/amide H refined with riding coordinates:
 C10(H10A), C7(H7)
7.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.63236(3) 0.37725(3) 0.38225(3) 0.0674(3) Uani 1 1 d D . . . .
O9 O 0.70968(17) 0.40995(18) 0.36237(18) 0.0662(12) Uani 1 1 d . . . . .
H9 H 0.730273 0.446623 0.375372 0.099 Uiso 0.3333 1 calc R U P A 1
O10 O 0.666667 0.333333 0.4183(3) 0.075(2) Uani 1 3 d S T P B .
H10 H 0.666667 0.333333 0.454616 0.112 Uiso 1 3 calc R U P . .
O8 O 0.2971(2) 0.51705(18) 0.69889(19) 0.0749(14) Uani 1 1 d . . . . .
O7 O 0.3509(2) 0.54027(19) 0.63378(19) 0.0745(13) Uani 1 1 d . . . . .
C14 C 0.3237(3) 0.5100(3) 0.6671(3) 0.0758(19) Uani 1 1 d . . . . .
N2 N 0.3585(4) 0.4535(3) 0.6402(3) 0.109(2) Uani 1 1 d . . . . .
O6 O 0.4352(4) 0.5063(4) 0.6842(3) 0.148(3) Uani 1 1 d . . . . .
N1 N 0.5320(4) 0.4396(4) 0.4915(3) 0.134(3) Uani 1 1 d . . . . .
O3 O 0.4570(4) 0.3878(4) 0.4475(3) 0.170(4) Uani 1 1 d . . . . .
O5 O 0.3024(4) 0.4033(4) 0.5800(4) 0.169(4) Uani 1 1 d . . . . .
O1 O 0.6187(6) 0.3935(7) 0.4529(4) 0.099(3) Uani 0.519(11) 1 d D U P B 1
O4 O 0.5889(4) 0.4910(5) 0.5507(3) 0.176(4) Uani 1 1 d . . . . .
C13 C 0.3208(4) 0.4564(4) 0.6717(4) 0.110(3) Uani 1 1 d . . . . .
H13A H 0.327904 0.451067 0.705801 0.132 Uiso 1 1 calc R U . . .
H13B H 0.284920 0.428006 0.663234 0.132 Uiso 1 1 calc R U . . .
C2 C 0.5683(5) 0.4316(5) 0.4611(4) 0.142(4) Uani 1 1 d D . . . .
H2BC H 0.605106 0.458690 0.468466 0.170 Uiso 0.481(11) 1 calc R U P B 2
H2BD H 0.561400 0.434424 0.426333 0.170 Uiso 0.481(11) 1 calc R U P B 2
H2AA H 0.599940 0.466438 0.455461 0.170 Uiso 0.519(11) 1 calc R U P B 1
H2AB H 0.551262 0.418255 0.429170 0.170 Uiso 0.519(11) 1 calc R U P B 1
C10 C 0.4880(5) 0.4799(5) 0.5982(4) 0.125(4) Uani 1 1 d . . . . .
H10A H 0.515742 0.501789 0.619804 0.150 Uiso 1 1 calc R U . . .
C8 C 0.3958(5) 0.4341(5) 0.5754(4) 0.111(3) Uani 1 1 d . . . . .
C9 C 0.4361(5) 0.4655(5) 0.6073(4) 0.110(3) Uani 1 1 d . . . . .
C11 C 0.4135(6) 0.4792(5) 0.6492(4) 0.116(3) Uani 1 1 d . . . . .
C5 C 0.4969(5) 0.4605(5) 0.5560(4) 0.121(4) Uani 1 1 d . . . . .
C4 C 0.4560(5) 0.4292(5) 0.5246(4) 0.125(4) Uani 1 1 d . . . . .
C7 C 0.4044(5) 0.4151(5) 0.5330(4) 0.132(4) Uani 1 1 d . . . . .
H7 H 0.376838 0.393836 0.511018 0.159 Uiso 1 1 calc R U . . .
C12 C 0.3445(5) 0.4258(5) 0.5953(5) 0.122(3) Uani 1 1 d . . . . .
C6 C 0.5471(6) 0.4686(6) 0.5355(5) 0.138(5) Uani 1 1 d . . . . .
C3 C 0.4777(6) 0.4136(6) 0.4831(5) 0.147(5) Uani 1 1 d . . . . .
C1A C 0.5595(7) 0.3768(6) 0.4722(6) 0.112(4) Uani 0.481(11) 1 d D U P B 2
O2 O 0.5638(8) 0.3741(7) 0.5178(5) 0.132(4) Uani 0.519(11) 1 d D U P B 1
O11 O 0.666667 0.333333 0.5231(8) 0.134(9) Uani 0.5 3 d S T P . .
H11A H 0.646840 0.314570 0.547048 0.201 Uiso 0.1667 1 d R U P . .
H11B H 0.682070 0.366540 0.530728 0.201 Uiso 0.1667 1 d R U P . .
O1A O 0.5845(6) 0.3591(7) 0.4479(4) 0.105(3) Uani 0.481(11) 1 d D U P B 2
O2A O 0.5298(8) 0.3457(8) 0.5046(6) 0.141(5) Uani 0.481(11) 1 d D U P B 2
C1 C 0.5858(6) 0.3957(7) 0.4795(5) 0.110(3) Uani 0.519(11) 1 d D U P B 1
O1_1 O 0.6794(15) 0.4289(9) 0.4495(11) 0.078(6) Uani 0.125 1 d D U P B 2
C1_1 C 0.717(2) 0.5113(19) 0.5173(11) 0.092(10) Uani 0.125 1 d D U P B 2
H1A_1 H 0.683768 0.494469 0.535190 0.138 Uiso 0.125 1 calc R U P B 2
H1B_1 H 0.733784 0.549622 0.520373 0.138 Uiso 0.125 1 calc R U P B 2
H1C_1 H 0.740581 0.499638 0.530707 0.138 Uiso 0.125 1 calc R U P B 2
C2_1 C 0.7766(10) 0.521(2) 0.445(3) 0.088(10) Uani 0.125 1 d D U P B 2
H2A_1 H 0.784294 0.492174 0.440463 0.132 Uiso 0.125 1 calc R U P B 2
H2B_1 H 0.794733 0.540776 0.474395 0.132 Uiso 0.125 1 calc R U P B 2
H2C_1 H 0.788827 0.544183 0.416913 0.132 Uiso 0.125 1 calc R U P B 2
S1_1 S 0.7044(9) 0.4927(8) 0.4525(8) 0.108(5) Uani 0.125 1 d D U P B 2
O1_3 O 0.6697(8) 0.4339(11) 0.4478(9) 0.053(5) Uani 0.125 1 d D U P B 3
S1_3 S 0.7311(6) 0.4635(6) 0.4647(6) 0.081(4) Uani 0.125 1 d D U P B 3
C1_3 C 0.7611(13) 0.5289(11) 0.4340(15) 0.054(8) Uani 0.125 1 d D U P B 3
H1A_3 H 0.738079 0.527517 0.407584 0.081 Uiso 0.125 1 calc R U P B 3
H1B_3 H 0.795564 0.537635 0.420766 0.081 Uiso 0.125 1 calc R U P B 3
H1C_3 H 0.765446 0.555785 0.457594 0.081 Uiso 0.125 1 calc R U P B 3
C2_3 C 0.7276(17) 0.4764(19) 0.5309(7) 0.078(10) Uani 0.125 1 d D U P B 3
H2A_3 H 0.700527 0.486224 0.535972 0.117 Uiso 0.125 1 calc R U P B 3
H2B_3 H 0.761762 0.505130 0.541700 0.117 Uiso 0.125 1 calc R U P B 3
H2C_3 H 0.718526 0.444492 0.549520 0.117 Uiso 0.125 1 calc R U P B 3


_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 Zr1 3.3493(14) 18_545 ?
Zr1 Zr1 3.3494(14) 17 ?
Zr1 O9 2.046(4) . ?
Zr1 O9 2.046(5) 2_655 ?
Zr1 O9 2.146(5) 18_545 ?
Zr1 O10 2.225(4) . ?
Zr1 O8 2.261(5) 9_554 ?
Zr1 O7 2.258(5) 10_666 ?
Zr1 O1 2.088(9) . ?
Zr1 O1A 2.186(11) . ?
Zr1 O1_1 2.35(2) . ?
Zr1 O1_3 2.324(19) . ?
O9 H9 1.0000 . ?
O10 H10 1.0000 . ?
O8 C14 1.257(9) . ?
O7 C14 1.248(9) . ?
C14 C13 1.535(11) . ?
N2 C13 1.441(11) . ?
N2 C11 1.420(15) . ?
N2 C12 1.424(15) . ?
O6 C11 1.205(13) . ?
N1 C2 1.461(12) . ?
N1 C6 1.418(14) . ?
N1 C3 1.398(16) . ?
O3 C3 1.202(14) . ?
O5 C12 1.150(14) . ?
O1 C1 1.239(9) . ?
O4 C6 1.142(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C2 H2BC 0.9900 . ?
C2 H2BD 0.9900 . ?
C2 H2AA 0.9900 . ?
C2 H2AB 0.9900 . ?
C2 C1A 1.525(9) . ?
C2 C1 1.474(9) . ?
C10 H10A 0.9500 . ?
C10 C9 1.384(14) . ?
C10 C5 1.376(13) . ?
C8 C9 1.388(15) . ?
C8 C7 1.372(13) . ?
C8 C12 1.500(15) . ?
C9 C11 1.483(14) . ?
C5 C4 1.387(15) . ?
C5 C6 1.480(15) . ?
C4 C7 1.373(15) . ?
C4 C3 1.488(14) . ?
C7 H7 0.9500 . ?
C1A O1A 1.279(9) . ?
C1A O2A 1.262(9) . ?
O2 C1 1.231(9) . ?
O11 H11A 0.8699 2_655 ?
O11 H11A 0.8698 3_665 ?
O11 H11A 0.8698 . ?
O11 H11B 0.8700 . ?
O11 H11B 0.8699 2_655 ?
O11 H11B 0.8699 3_665 ?
O1_1 S1_1 1.633(15) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C1_1 S1_1 1.847(14) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C2_1 S1_1 1.858(14) . ?
O1_3 S1_3 1.626(15) . ?
S1_3 C1_3 1.863(13) . ?
S1_3 C2_3 1.874(13) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?

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
Zr1 Zr1 Zr1 61.98(3) 18_545 17 ?
O9 Zr1 Zr1 35.95(12) 18_545 17 ?
O9 Zr1 Zr1 93.58(14) 2_655 17 ?
O9 Zr1 Zr1 35.94(12) 18_545 18_545 ?
O9 Zr1 Zr1 93.58(14) . 18_545 ?
O9 Zr1 Zr1 38.01(14) 2_655 18_545 ?
O9 Zr1 Zr1 38.01(14) . 17 ?
O9 Zr1 O9 73.92(17) . 18_545 ?
O9 Zr1 O9 73.93(17) 2_655 18_545 ?
O9 Zr1 O9 111.3(2) . 2_655 ?
O9 Zr1 O10 71.01(17) 2_655 . ?
O9 Zr1 O10 115.4(3) 18_545 . ?
O9 Zr1 O10 71.01(17) . . ?
O9 Zr1 O8 79.12(18) 18_545 9_554 ?
O9 Zr1 O8 79.25(19) 2_655 9_554 ?
O9 Zr1 O8 146.4(2) . 9_554 ?
O9 Zr1 O7 145.53(19) 2_655 10_666 ?
O9 Zr1 O7 81.30(19) . 10_666 ?
O9 Zr1 O7 79.61(18) 18_545 10_666 ?
O9 Zr1 O1 115.9(4) . . ?
O9 Zr1 O1 115.0(5) 2_655 . ?
O9 Zr1 O1A 146.4(4) 18_545 . ?
O9 Zr1 O1A 89.5(5) 2_655 . ?
O9 Zr1 O1A 139.6(4) . . ?
O9 Zr1 O1_1 75.7(11) . . ?
O9 Zr1 O1_1 139.5(7) 2_655 . ?
O9 Zr1 O1_1 142.0(9) 18_545 . ?
O9 Zr1 O1_3 141.4(8) 18_545 . ?
O9 Zr1 O1_3 81.8(6) . . ?
O9 Zr1 O1_3 144.1(8) 2_655 . ?
O10 Zr1 Zr1 95.30(18) . 18_545 ?
O10 Zr1 Zr1 95.30(18) . 17 ?
O10 Zr1 O8 140.44(15) . 9_554 ?
O10 Zr1 O7 141.98(15) . 10_666 ?
O10 Zr1 O1_1 74.5(8) . . ?
O10 Zr1 O1_3 83.1(8) . . ?
O8 Zr1 Zr1 112.36(14) 9_554 17 ?
O8 Zr1 Zr1 75.21(13) 9_554 18_545 ?
O8 Zr1 O1_1 117.8(10) 9_554 . ?
O8 Zr1 O1_3 108.8(7) 9_554 . ?
O7 Zr1 Zr1 76.79(13) 10_666 17 ?
O7 Zr1 Zr1 112.32(14) 10_666 18_545 ?
O7 Zr1 O8 74.34(19) 10_666 9_554 ?
O7 Zr1 O1_1 73.8(7) 10_666 . ?
O7 Zr1 O1_3 67.2(8) 10_666 . ?
O1 Zr1 Zr1 149.5(5) . 17 ?
O1 Zr1 Zr1 148.5(5) . 18_545 ?
O1 Zr1 O9 159.7(4) . 18_545 ?
O1 Zr1 O10 84.9(4) . . ?
O1 Zr1 O8 84.7(4) . 9_554 ?
O1 Zr1 O7 84.3(5) . 10_666 ?
O1A Zr1 Zr1 176.8(5) . 17 ?
O1A Zr1 O10 84.9(4) . . ?
O1A Zr1 O1_1 66.7(11) . . ?
O1_1 Zr1 Zr1 110.2(10) . 17 ?
O1_3 Zr1 Zr1 113.7(6) . 17 ?
Zr1 O9 Zr1 106.0(2) . 17 ?
Zr1 O9 Zr1 114.9(2) . 3_665 ?
Zr1 O9 Zr1 106.0(2) 3_665 17 ?
Zr1 O9 H9 109.9 17 . ?
Zr1 O9 H9 109.9 . . ?
Zr1 O9 H9 109.9 3_665 . ?
Zr1 O10 Zr1 101.6(3) 3_665 . ?
Zr1 O10 Zr1 101.6(3) 3_665 2_655 ?
Zr1 O10 Zr1 101.6(3) 2_655 . ?
Zr1 O10 H10 116.5 3_665 . ?
Zr1 O10 H10 116.5 . . ?
Zr1 O10 H10 116.5 2_655 . ?
C14 O8 Zr1 130.7(5) . 5 ?
C14 O7 Zr1 128.8(5) . 10_666 ?
O8 C14 C13 113.0(7) . . ?
O7 C14 O8 128.4(7) . . ?
O7 C14 C13 118.6(7) . . ?
C11 N2 C13 124.4(10) . . ?
C11 N2 C12 112.5(9) . . ?
C12 N2 C13 123.1(11) . . ?
C6 N1 C2 123.4(10) . . ?
C3 N1 C2 122.8(10) . . ?
C3 N1 C6 113.4(9) . . ?
C1 O1 Zr1 143.8(10) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
N2 C13 C14 111.1(7) . . ?
N2 C13 H13A 109.4 . . ?
N2 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N1 C2 H2BC 110.2 . . ?
N1 C2 H2BD 110.2 . . ?
N1 C2 H2AA 108.0 . . ?
N1 C2 H2AB 108.0 . . ?
N1 C2 C1A 107.5(10) . . ?
N1 C2 C1 117.3(10) . . ?
H2BC C2 H2BD 108.5 . . ?
H2AA C2 H2AB 107.2 . . ?
C1A C2 H2BC 110.2 . . ?
C1A C2 H2BD 110.2 . . ?
C1 C2 H2AA 108.0 . . ?
C1 C2 H2AB 108.0 . . ?
C9 C10 H10A 122.2 . . ?
C5 C10 H10A 122.2 . . ?
C5 C10 C9 115.6(11) . . ?
C9 C8 C12 109.2(9) . . ?
C7 C8 C9 122.7(10) . . ?
C7 C8 C12 128.1(12) . . ?
C10 C9 C8 122.0(9) . . ?
C10 C9 C11 129.0(12) . . ?
C8 C9 C11 109.0(10) . . ?
N2 C11 C9 105.2(11) . . ?
O6 C11 N2 125.0(11) . . ?
O6 C11 C9 129.8(13) . . ?
C10 C5 C4 121.3(10) . . ?
C10 C5 C6 129.4(12) . . ?
C4 C5 C6 109.4(9) . . ?
C5 C4 C3 108.6(10) . . ?
C7 C4 C5 123.7(10) . . ?
C7 C4 C3 127.7(12) . . ?
C8 C7 C4 114.7(12) . . ?
C8 C7 H7 122.6 . . ?
C4 C7 H7 122.6 . . ?
N2 C12 C8 104.1(11) . . ?
O5 C12 N2 124.5(11) . . ?
O5 C12 C8 131.4(12) . . ?
N1 C6 C5 104.0(11) . . ?
O4 C6 N1 125.6(11) . . ?
O4 C6 C5 130.4(11) . . ?
N1 C3 C4 104.6(11) . . ?
O3 C3 N1 123.8(11) . . ?
O3 C3 C4 131.4(12) . . ?
O1A C1A C2 119.6(14) . . ?
O2A C1A C2 126.5(14) . . ?
O2A C1A O1A 113.8(15) . . ?
H11A O11 H11A 68.7 . 2_655 ?
H11A O11 H11A 68.7 2_655 3_665 ?
H11A O11 H11A 68.7 . 3_665 ?
H11A O11 H11B 109.4 . . ?
H11A O11 H11B 40.8 . 2_655 ?
H11A O11 H11B 82.7 . 3_665 ?
H11A O11 H11B 109.4 2_655 2_655 ?
H11A O11 H11B 82.7 3_665 2_655 ?
H11A O11 H11B 40.8 2_655 3_665 ?
H11A O11 H11B 109.4 3_665 3_665 ?
H11B O11 H11A 82.7 . 2_655 ?
H11B O11 H11A 40.8 . 3_665 ?
H11B O11 H11B 114.3 . 2_655 ?
H11B O11 H11B 114.3 . 3_665 ?
H11B O11 H11B 114.3 2_655 3_665 ?
C1A O1A Zr1 139.7(13) . . ?
O1 C1 C2 113.1(11) . . ?
O2 C1 O1 134.5(14) . . ?
O2 C1 C2 112.4(12) . . ?
S1_1 O1_1 Zr1 124.1(18) . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
S1_1 C1_1 H1A_1 109.5 . . ?
S1_1 C1_1 H1B_1 109.5 . . ?
S1_1 C1_1 H1C_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
S1_1 C2_1 H2A_1 109.5 . . ?
S1_1 C2_1 H2B_1 109.5 . . ?
S1_1 C2_1 H2C_1 109.5 . . ?
O1_1 S1_1 C1_1 107.2(15) . . ?
O1_1 S1_1 C2_1 105.2(15) . . ?
C1_1 S1_1 C2_1 88(3) . . ?
S1_3 O1_3 Zr1 127.1(15) . . ?
O1_3 S1_3 C1_3 104.3(13) . . ?
O1_3 S1_3 C2_3 103.1(13) . . ?
C1_3 S1_3 C2_3 106.2(12) . . ?
S1_3 C1_3 H1A_3 109.5 . . ?
S1_3 C1_3 H1B_3 109.5 . . ?
S1_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
S1_3 C2_3 H2A_3 109.5 . . ?
S1_3 C2_3 H2B_3 109.5 . . ?
S1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?

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
Zr1 O8 C14 O7 -5.1(13) 5 . . . ?
Zr1 O8 C14 C13 174.9(6) 5 . . . ?
Zr1 O7 C14 O8 3.3(12) 10_666 . . . ?
Zr1 O7 C14 C13 -176.7(7) 10_666 . . . ?
Zr1 O1 C1 C2 -57(2) . . . . ?
Zr1 O1 C1 O2 122(2) . . . . ?
Zr1 O1_1 S1_1 C1_1 162(3) . . . . ?
Zr1 O1_1 S1_1 C2_1 -106(3) . . . . ?
Zr1 O1_3 S1_3 C1_3 93(3) . . . . ?
Zr1 O1_3 S1_3 C2_3 -156(2) . . . . ?
O8 C14 C13 N2 -170.2(9) . . . . ?
O7 C14 C13 N2 9.8(13) . . . . ?
N1 C2 C1A O1A 175.8(13) . . . . ?
N1 C2 C1A O2A -6(2) . . . . ?
N1 C2 C1 O1 -176.3(13) . . . . ?
N1 C2 C1 O2 4.6(19) . . . . ?
C13 N2 C11 O6 0.4(17) . . . . ?
C13 N2 C11 C9 -179.3(8) . . . . ?
C13 N2 C12 O5 0(2) . . . . ?
C13 N2 C12 C8 179.3(8) . . . . ?
C2 N1 C6 O4 5(2) . . . . ?
C2 N1 C6 C5 -173.4(11) . . . . ?
C2 N1 C3 O3 -9(2) . . . . ?
C2 N1 C3 C4 174.8(11) . . . . ?
C2 C1A O1A Zr1 -13(2) . . . . ?
C10 C9 C11 N2 -179.2(11) . . . . ?
C10 C9 C11 O6 1(2) . . . . ?
C10 C5 C4 C7 0(2) . . . . ?
C10 C5 C4 C3 -178.8(12) . . . . ?
C10 C5 C6 N1 -179.4(13) . . . . ?
C10 C5 C6 O4 3(3) . . . . ?
C8 C9 C11 N2 1.0(12) . . . . ?
C8 C9 C11 O6 -178.7(12) . . . . ?
C9 C10 C5 C4 0.9(19) . . . . ?
C9 C10 C5 C6 179.4(13) . . . . ?
C9 C8 C7 C4 0.5(19) . . . . ?
C9 C8 C12 N2 -1.0(13) . . . . ?
C9 C8 C12 O5 178.4(16) . . . . ?
C11 N2 C13 C14 75.0(12) . . . . ?
C11 N2 C12 O5 -177.8(14) . . . . ?
C11 N2 C12 C8 1.7(12) . . . . ?
C5 C10 C9 C8 -0.8(18) . . . . ?
C5 C10 C9 C11 179.4(12) . . . . ?
C5 C4 C7 C8 0(2) . . . . ?
C5 C4 C3 N1 -3.1(16) . . . . ?
C5 C4 C3 O3 -178.4(18) . . . . ?
C4 C5 C6 N1 -0.8(16) . . . . ?
C4 C5 C6 O4 -178.5(18) . . . . ?
C7 C8 C9 C10 0.1(19) . . . . ?
C7 C8 C9 C11 179.9(11) . . . . ?
C7 C8 C12 N2 179.1(12) . . . . ?
C7 C8 C12 O5 -1(2) . . . . ?
C7 C4 C3 N1 178.5(14) . . . . ?
C7 C4 C3 O3 3(3) . . . . ?
C12 N2 C13 C14 -102.4(11) . . . . ?
C12 N2 C11 O6 178.0(11) . . . . ?
C12 N2 C11 C9 -1.7(12) . . . . ?
C12 C8 C9 C10 -179.8(11) . . . . ?
C12 C8 C9 C11 0.0(13) . . . . ?
C12 C8 C7 C4 -179.6(12) . . . . ?
C6 N1 C2 C1A 99.6(15) . . . . ?
C6 N1 C2 C1 71.6(18) . . . . ?
C6 N1 C3 O3 178.4(15) . . . . ?
C6 N1 C3 C4 2.7(16) . . . . ?
C6 C5 C4 C7 -179.1(13) . . . . ?
C6 C5 C4 C3 2.4(16) . . . . ?
C3 N1 C2 C1A -71.7(16) . . . . ?
C3 N1 C2 C1 -99.8(16) . . . . ?
C3 N1 C6 O4 176.6(17) . . . . ?
C3 N1 C6 C5 -1.3(16) . . . . ?
C3 C4 C7 C8 177.8(13) . . . . ?
O2A C1A O1A Zr1 168.4(16) . . . . ?

_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 -0.525 -0.690 -0.451 12806.2 243.9 ?

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