#------------------------------------------------------------------------------
#$Date: 2023-11-15 01:55:30 +0200 (Wed, 15 Nov 2023) $
#$Revision: 287598 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714460.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714460
loop_
_publ_author_name
'Xia, Jun'
'Si, Jincheng'
'Zhou, Kang'
'Xia, Hai-Lun'
'Zhang, Jian'
'Xu, Yingqian'
'Wang, Lei'
'Liu, Xiao-Yuan'
_publ_section_title
;
 Carboxyl Position Directed Structure Diversity in
 Zirconium-Tricarboxylate Frameworks
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03348A
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C79 H50 N6 O32 S3 Zr6'
_chemical_formula_sum            'C79 H50 N6 O32 S3 Zr6'
_chemical_formula_weight         2238.75
_chemical_name_systematic        HIAM-4033
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-28
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-11 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   23.3248(9)
_cell_length_b                   23.3248(9)
_cell_length_c                   32.710(2)
_cell_measurement_reflns_used    9119
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      56.76
_cell_measurement_theta_min      2.24
_cell_volume                     15411.6(13)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            116666
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.980
_diffrn_reflns_theta_max         52.980
_diffrn_reflns_theta_min         1.903
_diffrn_source                   MetalJet
_diffrn_source_current           2.23
_diffrn_source_power             0.1554533
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.4761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1166 before and 0.0840 after correction.
The Ratio of minimum to maximum transmission is 0.6338.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    0.724
_exptl_crystal_description       block
_exptl_crystal_F_000             3330
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.338
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         18131
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1251P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1880
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                12604
_reflns_number_total             18131
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03348a2.cif
_cod_data_source_block           221114lu_lgpz119885_2_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        15411.6(15)
_cod_database_code               7714460
_shelx_shelxl_version_number     2019/2
_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.
;
_shelx_estimated_absorpt_t_max   0.824
_shelx_estimated_absorpt_t_min   0.780
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.53(2)
 0.47(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 C30-C31 = C29-C28
 1.35 with sigma of 0.005
 O7-C27 = O8-C27
 1.25 with sigma of 0.005
 O12-C47 = O13-C47
 1.25 with sigma of 0.005
 O10-C39 = O9-C39
 1.25 with sigma of 0.005
 C30-C29
 1.4 with sigma of 0.005
 O4-C26 = O3-C26
 1.25 with sigma of 0.005
 O6-C20 = O5-C20
 1.25 with sigma of 0.005
 C41-C40 = C40-C33
 1.39 with sigma of 0.005
 C32-C40
 2.15 with sigma of 0.005
 C32-C33
 2.15 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
C27 \\sim C47: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
O10 \\sim O9 \\sim C39: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
O8 \\sim O13: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O10) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(O12) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C47) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: S2(0.5) O9(0.5) O12(0.5) O13(0.5) N4(0.5) H4(0.5) N3(0.5) C47(0.5)
 H47(0.5) C29(0.5) H29(0.5) H33(0.5) H40(0.5) C32(0.5) C30(0.5) H30(0.5)
 C28(0.5) C31(0.5) O7(0.5) C27(0.5) O8(0.5) O10(0.5)
6.a Riding coordinates:
 O18(H18A,H18B), O19(H19A,H19B), N2(H2), C3(H3), C44(H44), C43(H43), C4(H4A),
 C23(H23)
6.b Ternary CH refined with riding coordinates:
 O17(H17)
6.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C47(H47), C18(H18), C19(H19), C15(H15), C16(H16), C7(H7), C6(H6),
 C29(H29), C37(H37), C36(H36), C33(H33), C40(H40), C9(H9), C10(H10), C24(H24),
 C30(H30)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'-x, -x+y, -z+1/3'
'x-y, -y, -z+2/3'
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 1.27646(3) 0.94766(3) 0.37591(2) 0.0478(2) Uani 1 1 d . . . . .
Zr2 Zr 1.17894(3) 0.90162(3) 0.28836(3) 0.0509(2) Uani 1 1 d . . . . .
Zr3 Zr 1.12612(3) 0.94730(3) 0.37623(3) 0.0525(2) Uani 1 1 d . . . . .
S1 S 0.73790(14) 0.60409(15) 0.18043(12) 0.0951(10) Uani 1 1 d . . . . .
S2 S 1.0789(3) 0.8188(2) 0.50845(19) 0.0795(16) Uani 0.5 1 d . . P A 1
O1 O 1.0445(3) 0.8484(3) 0.3610(2) 0.069(2) Uani 1 1 d . . . . .
O15 O 1.2251(2) 0.9977(2) 0.40092(18) 0.0553(13) Uani 1 1 d . . . . .
O2 O 1.0796(3) 0.8155(3) 0.3042(2) 0.0625(18) Uani 1 1 d . . . . .
O18 O 1.1183(3) 0.8805(4) 0.2324(2) 0.082(2) Uani 1 1 d . . . . .
H18A H 1.125114 0.854340 0.216699 0.123 Uiso 1 1 d R U . . .
H18B H 1.076554 0.857330 0.239049 0.123 Uiso 1 1 d R U . . .
O3 O 0.7619(3) 0.6634(3) 0.0990(3) 0.079(2) Uani 1 1 d D . . . .
O19 O 1.0994(4) 0.9826(4) 0.4306(3) 0.096(3) Uani 1 1 d . . . . .
H19A H 1.118323 1.026135 0.430540 0.144 Uiso 1 1 d R U . . .
H19B H 1.116073 0.974035 0.452370 0.144 Uiso 1 1 d R U . . .
O4 O 0.6620(3) 0.6624(3) 0.0984(2) 0.0716(19) Uani 1 1 d D . . . .
O17 O 1.1759(3) 1.0475(4) 0.3571(3) 0.095(3) Uani 1 1 d . . . . .
H17 H 1.152348 1.070203 0.367946 0.143 Uiso 1 1 calc R U . . .
O5 O 0.4102(2) 0.1498(3) 0.3097(2) 0.0611(17) Uani 1 1 d D . . . .
O6 O 0.3780(2) 0.1822(2) 0.3641(2) 0.0609(18) Uani 1 1 d D . . . .
O14 O 1.1778(3) 0.9005(4) 0.3547(2) 0.095(3) Uani 1 1 d . . . . .
O16 O 1.3238(4) 1.0469(3) 0.3545(2) 0.089(2) Uani 1 1 d . . . . .
O11 O 0.9648(3) 1.0433(3) 0.6398(2) 0.0637(18) Uani 1 1 d . . . . .
O9 O 0.9583(7) 0.3747(8) 0.6428(5) 0.054(3) Uani 0.5 1 d D U P B 2
O12 O 1.2186(8) 0.8791(8) 0.4206(5) 0.058(5) Uani 0.5 1 d D U P C 2
O13 O 1.1166(14) 0.8778(17) 0.4234(7) 0.055(5) Uani 0.5 1 d D U P C 2
N2 N 0.6547(4) 0.4769(5) 0.2727(3) 0.097(3) Uani 1 1 d . . . . .
H2 H 0.614413 0.446453 0.265615 0.116 Uiso 1 1 d R U . . .
N1 N 0.7516(5) 0.5717(4) 0.2697(3) 0.086(3) Uani 1 1 d . . . . .
N4 N 1.0455(10) 0.7000(9) 0.6013(6) 0.081(5) Uani 0.5 1 d . . P A 1
H4 H 1.054448 0.668404 0.595497 0.097 Uiso 0.5 1 calc R U P A 1
N3 N 1.0274(10) 0.7914(9) 0.5989(7) 0.088(6) Uani 0.5 1 d . . P A 1
C47 C 1.1624(11) 0.867(2) 0.4336(9) 0.095(7) Uani 0.5 1 d D U P C 2
H47 H 1.151754 0.842477 0.458423 0.114 Uiso 0.5 1 calc R U P C 2
C39 C 1.000000 0.4171(5) 0.666667 0.059(2) Uani 1 2 d DS TU P . .
C17 C 0.4831(5) 0.2517(5) 0.3389(4) 0.070(3) Uani 1 1 d . . . . .
C18 C 0.5273(5) 0.2705(5) 0.3090(4) 0.085(3) Uani 1 1 d . . . . .
H18 H 0.518351 0.238902 0.288045 0.102 Uiso 1 1 calc R U . . .
C19 C 0.5844(6) 0.3303(7) 0.3049(4) 0.101(4) Uani 1 1 d . . . . .
H19 H 0.608209 0.342935 0.279850 0.121 Uiso 1 1 calc R U . . .
C14 C 0.6068(6) 0.3728(6) 0.3399(4) 0.088(4) Uani 1 1 d . . . . .
C15 C 0.5605(6) 0.3492(5) 0.3744(4) 0.092(4) Uani 1 1 d . . . . .
H15 H 0.571542 0.374070 0.399014 0.110 Uiso 1 1 calc R U . . .
C16 C 0.5007(6) 0.2905(5) 0.3712(4) 0.100(4) Uani 1 1 d . . . . .
H16 H 0.470742 0.277567 0.393509 0.120 Uiso 1 1 calc R U . . .
C46 C 1.000000 1.0370(5) 0.666667 0.068(4) Uani 1 2 d S T P . .
C20 C 0.4194(4) 0.1920(4) 0.3372(2) 0.056(2) Uani 1 1 d D . . . .
C12 C 0.6865(6) 0.4798(6) 0.3076(4) 0.095(4) Uani 1 1 d . . . . .
C21 C 0.6963(6) 0.5346(6) 0.2524(4) 0.088(3) Uani 1 1 d . . . . .
C1 C 1.0378(4) 0.8075(5) 0.3345(4) 0.068(3) Uani 1 1 d . . . . .
C7 C 0.9557(4) 0.6989(5) 0.2983(4) 0.078(3) Uani 1 1 d . . . . .
H7 H 0.981862 0.712223 0.274172 0.093 Uiso 1 1 calc R U . . .
C2 C 0.9750(5) 0.7398(5) 0.3347(4) 0.071(3) Uani 1 1 d . . . . .
C3 C 0.9351(5) 0.7209(5) 0.3722(4) 0.089(4) Uani 1 1 d . . . . .
H3 H 0.948297 0.748321 0.395769 0.107 Uiso 1 1 d R U . . .
C5 C 0.8589(6) 0.6201(6) 0.3382(4) 0.094(4) Uani 1 1 d . . . . .
C6 C 0.8961(6) 0.6389(6) 0.3008(5) 0.107(5) Uani 1 1 d . . . . .
H6 H 0.880329 0.610358 0.277702 0.128 Uiso 1 1 calc R U . . .
C44 C 1.0173(5) 0.9527(5) 0.6978(4) 0.074(3) Uani 1 1 d . . . . .
H44 H 1.031630 0.980741 0.721081 0.088 Uiso 1 1 d R U . . .
C45 C 1.000000 0.9715(5) 0.666667 0.069(4) Uani 1 2 d S T P . .
C43 C 1.0218(7) 0.8945(6) 0.7017(4) 0.104(4) Uani 1 1 d . . . . .
H43 H 1.036107 0.880778 0.724980 0.125 Uiso 1 1 d R U . . .
C42 C 1.000000 0.8506(6) 0.666667 0.093(6) Uani 1 2 d S T P . .
C22 C 0.6739(6) 0.5498(6) 0.2143(4) 0.093(3) Uani 1 1 d . . . . .
C4 C 0.8744(6) 0.6599(6) 0.3721(4) 0.105(5) Uani 1 1 d . . . . .
H4A H 0.848288 0.646595 0.396294 0.126 Uiso 1 1 d R U . . .
C29 C 1.1663(12) 0.7899(11) 0.4936(7) 0.108(10) Uani 0.5 1 d D . P A 1
H29 H 1.204714 0.791054 0.482836 0.130 Uiso 0.5 1 calc R U P A 1
C38 C 1.000000 0.4819(6) 0.666667 0.091(6) Uani 1 2 d S T P B .
C37 C 1.0293(6) 0.5245(5) 0.7013(4) 0.083(3) Uani 1 1 d . . . . .
H37 H 1.047776 0.513478 0.723796 0.099 Uiso 1 1 calc R U . B .
C36 C 1.0281(7) 0.5845(6) 0.6987(4) 0.097(4) Uani 1 1 d . . . . .
H36 H 1.047713 0.615720 0.720207 0.116 Uiso 1 1 calc R U . . .
C35 C 1.000000 0.6000(7) 0.666667 0.100(6) Uani 1 2 d S T P . .
C33 C 1.0140(7) 0.7046(5) 0.6338(4) 0.098(4) Uani 1 1 d D . . . .
H33 H 1.023455 0.689382 0.609167 0.118 Uiso 0.5 1 calc R U P A 2
C34 C 1.000000 0.6667(7) 0.666667 0.098(6) Uani 1 2 d S T P A .
C40 C 1.0157(8) 0.7657(6) 0.6328(3) 0.114(5) Uani 1 1 d D . . . .
H40 H 1.027952 0.790693 0.608175 0.137 Uiso 0.5 1 calc R U P A 2
C41 C 1.000000 0.7901(6) 0.666667 0.101(6) Uani 1 2 d DS T P A .
C13 C 0.7503(6) 0.5365(6) 0.3066(4) 0.100(4) Uani 1 1 d . . . . .
C9 C 0.7734(6) 0.5153(6) 0.3726(4) 0.097(4) Uani 1 1 d . . . . .
H9 H 0.801690 0.529998 0.395843 0.117 Uiso 1 1 calc R U . . .
C10 C 0.7146(5) 0.4546(6) 0.3748(5) 0.097(4) Uani 1 1 d . . . . .
H10 H 0.705410 0.427182 0.398168 0.116 Uiso 1 1 calc R U . . .
C11 C 0.6683(7) 0.4337(6) 0.3419(4) 0.103(5) Uani 1 1 d . . . . .
C8 C 0.7928(6) 0.5561(6) 0.3371(4) 0.101(5) Uani 1 1 d . . . . .
C26 C 0.7036(4) 0.6469(4) 0.1107(3) 0.077(3) Uani 1 1 d D . . . .
C25 C 0.6798(6) 0.6064(6) 0.1497(4) 0.088(3) Uani 1 1 d . . . . .
C24 C 0.6170(6) 0.5685(6) 0.1661(5) 0.109(5) Uani 1 1 d . . . . .
H24 H 0.579242 0.566106 0.153337 0.131 Uiso 1 1 calc R U . . .
C32 C 1.0614(11) 0.7566(9) 0.5785(4) 0.093(7) Uani 0.5 1 d D . P A 1
C23 C 0.6116(7) 0.5355(7) 0.2008(4) 0.111(4) Uani 1 1 d . . . . .
H23 H 0.569961 0.504780 0.212324 0.133 Uiso 1 1 d R U . . .
C30 C 1.1273(11) 0.7498(11) 0.5263(7) 0.094(8) Uani 0.5 1 d D . P A 1
H30 H 1.127127 0.710933 0.535178 0.113 Uiso 0.5 1 calc R U P A 1
C28 C 1.1395(10) 0.8266(11) 0.4801(7) 0.082(6) Uani 0.5 1 d D . P A 1
C31 C 1.0903(12) 0.7731(11) 0.5434(7) 0.097(8) Uani 0.5 1 d D . P A 1
O7 O 1.2250(8) 0.8803(9) 0.4343(6) 0.066(5) Uani 0.5 1 d D U P A 1
C27 C 1.1694(12) 0.871(2) 0.4468(10) 0.086(6) Uani 0.5 1 d D U P A 1
O8 O 1.1251(16) 0.8854(19) 0.4380(8) 0.073(6) Uani 0.5 1 d D U P A 1
O10 O 1.0305(7) 0.4107(9) 0.6968(3) 0.041(3) Uani 0.5 1 d D U P B 1
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'
S S 0.2925 0.4295 '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'
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
Zr2 Zr1 Zr1 60.37(2) . 6_675 ?
O15 Zr1 Zr1 91.06(15) . 6_675 ?
O15 Zr1 Zr2 91.38(14) . . ?
O15 Zr1 O4 77.3(2) . 2_765 ?
O15 Zr1 O9 146.2(4) . 4_656 ?
O15 Zr1 O7 79.8(5) . . ?
O15 Zr1 O10 139.1(4) . 3_774 ?
O4 Zr1 Zr1 111.29(18) 2_765 6_675 ?
O4 Zr1 Zr2 166.20(17) 2_765 . ?
O4 Zr1 O9 80.1(5) 2_765 4_656 ?
O4 Zr1 O7 71.3(4) 2_765 . ?
O5 Zr1 Zr1 108.41(17) 6_665 6_675 ?
O5 Zr1 Zr2 72.61(16) 6_665 . ?
O5 Zr1 O15 142.6(2) 6_665 . ?
O5 Zr1 O4 121.2(2) 6_665 2_765 ?
O5 Zr1 O9 71.1(4) 6_665 4_656 ?
O5 Zr1 O7 77.1(5) 6_665 . ?
O5 Zr1 O10 77.9(4) 6_665 3_774 ?
O14 Zr1 Zr1 90.7(3) . 6_675 ?
O14 Zr1 Zr2 36.3(2) . . ?
O14 Zr1 O15 70.0(2) . . ?
O14 Zr1 O4 140.8(2) . 2_765 ?
O14 Zr1 O5 77.9(2) . 6_665 ?
O14 Zr1 O16 107.3(3) . . ?
O14 Zr1 O9 138.5(5) . 4_656 ?
O14 Zr1 O7 82.0(5) . . ?
O14 Zr1 O10 146.0(4) . 3_774 ?
O16 Zr1 Zr1 33.5(2) . 6_675 ?
O16 Zr1 Zr1 34.19(18) 6_675 6_675 ?
O16 Zr1 Zr2 88.1(2) . . ?
O16 Zr1 Zr2 34.82(17) 6_675 . ?
O16 Zr1 O15 70.7(2) . . ?
O16 Zr1 O15 109.0(3) 6_675 . ?
O16 Zr1 O4 80.7(3) . 2_765 ?
O16 Zr1 O4 142.3(2) 6_675 2_765 ?
O16 Zr1 O5 139.4(2) . 6_665 ?
O16 Zr1 O5 77.0(3) 6_675 6_665 ?
O16 Zr1 O14 71.0(3) 6_675 . ?
O16 Zr1 O16 67.6(4) 6_675 . ?
O16 Zr1 O9 75.5(5) 6_675 4_656 ?
O16 Zr1 O9 81.1(4) . 4_656 ?
O16 Zr1 O7 143.0(5) . . ?
O16 Zr1 O7 145.8(5) 6_675 . ?
O16 Zr1 O10 80.4(4) 6_675 3_774 ?
O16 Zr1 O10 77.2(4) . 3_774 ?
O9 Zr1 Zr2 106.3(5) 4_656 . ?
O12 Zr1 Zr2 105.5(5) . . ?
O12 Zr1 O15 80.3(5) . . ?
O12 Zr1 O14 73.2(6) . . ?
O12 Zr1 O16 148.3(5) . . ?
O12 Zr1 O16 136.6(5) . 6_675 ?
O7 Zr1 Zr1 169.8(4) . 6_675 ?
O7 Zr1 Zr2 114.9(4) . . ?
O10 Zr1 Zr1 74.7(3) 3_774 6_675 ?
O10 Zr1 Zr2 112.6(3) 3_774 . ?
O10 Zr1 O4 72.9(4) 3_774 2_765 ?
O10 Zr1 O9 7.8(7) 3_774 4_656 ?
O10 Zr1 O7 115.2(5) 3_774 . ?
Zr1 Zr2 Zr1 60.11(3) . 6_675 ?
Zr1 Zr2 Zr3 59.742(16) 6_675 6_675 ?
Zr1 Zr2 Zr3 90.16(2) . 6_675 ?
Zr1 Zr2 Zr3 60.300(19) . . ?
Zr3 Zr2 Zr1 90.15(2) . 6_675 ?
Zr3 Zr2 Zr3 60.21(3) . 6_675 ?
O15 Zr2 Zr1 92.31(15) 6_675 . ?
O15 Zr2 Zr1 37.05(13) 6_675 6_675 ?
O15 Zr2 Zr3 35.22(12) 6_675 6_675 ?
O15 Zr2 Zr3 91.29(14) 6_675 . ?
O15 Zr2 O2 142.78(18) 6_675 . ?
O15 Zr2 O18 83.6(2) 6_675 . ?
O15 Zr2 O3 75.2(2) 6_675 5_765 ?
O15 Zr2 O6 142.92(19) 6_675 6_665 ?
O15 Zr2 O14 110.6(3) 6_675 . ?
O2 Zr2 Zr1 163.61(19) . 6_675 ?
O2 Zr2 Zr1 108.06(18) . . ?
O2 Zr2 Zr3 111.94(15) . 6_675 ?
O2 Zr2 Zr3 73.65(19) . . ?
O2 Zr2 O3 122.9(3) . 5_765 ?
O18 Zr2 Zr1 116.59(19) . 6_675 ?
O18 Zr2 Zr1 175.4(2) . . ?
O18 Zr2 Zr3 85.3(2) . 6_675 ?
O18 Zr2 Zr3 117.63(19) . . ?
O18 Zr2 O2 74.5(3) . . ?
O18 Zr2 O3 71.0(3) . 5_765 ?
O18 Zr2 O6 110.6(3) . 6_665 ?
O3 Zr2 Zr1 73.33(17) 5_765 6_675 ?
O3 Zr2 Zr1 110.0(2) 5_765 . ?
O3 Zr2 Zr3 108.91(18) 5_765 6_675 ?
O3 Zr2 Zr3 163.46(17) 5_765 . ?
O17 Zr2 Zr1 91.0(3) 6_675 . ?
O17 Zr2 Zr1 89.2(2) 6_675 6_675 ?
O17 Zr2 Zr3 36.6(2) 6_675 . ?
O17 Zr2 Zr3 34.16(18) 6_675 6_675 ?
O17 Zr2 O15 69.3(2) 6_675 6_675 ?
O17 Zr2 O2 79.3(2) 6_675 . ?
O17 Zr2 O18 85.6(3) 6_675 . ?
O17 Zr2 O3 139.3(3) 6_675 5_765 ?
O17 Zr2 O6 143.0(3) 6_675 6_665 ?
O17 Zr2 O14 71.3(3) 6_675 . ?
O6 Zr2 Zr1 110.50(15) 6_665 6_675 ?
O6 Zr2 Zr1 73.98(16) 6_665 . ?
O6 Zr2 Zr3 109.88(17) 6_665 . ?
O6 Zr2 Zr3 164.14(17) 6_665 6_675 ?
O6 Zr2 O2 73.92(19) 6_665 . ?
O6 Zr2 O3 77.5(3) 6_665 5_765 ?
O14 Zr2 Zr1 35.16(16) . . ?
O14 Zr2 Zr1 89.4(2) . 6_675 ?
O14 Zr2 Zr3 34.67(18) . . ?
O14 Zr2 Zr3 89.2(2) . 6_675 ?
O14 Zr2 O2 75.9(3) . . ?
O14 Zr2 O18 145.2(2) . . ?
O14 Zr2 O3 142.4(3) . 5_765 ?
O14 Zr2 O6 77.7(3) . 6_665 ?
O16 Zr2 Zr1 34.1(2) 6_675 . ?
O16 Zr2 Zr1 34.40(17) 6_675 6_675 ?
O16 Zr2 Zr3 88.0(2) 6_675 6_675 ?
O16 Zr2 Zr3 88.2(2) 6_675 . ?
O16 Zr2 O15 71.4(2) 6_675 6_675 ?
O16 Zr2 O2 139.4(2) 6_675 . ?
O16 Zr2 O18 144.6(3) 6_675 . ?
O16 Zr2 O3 78.6(3) 6_675 5_765 ?
O16 Zr2 O17 107.4(3) 6_675 6_675 ?
O16 Zr2 O6 78.9(2) 6_675 6_665 ?
O16 Zr2 O14 69.1(3) 6_675 . ?
Zr1 Zr3 Zr3 89.792(18) . 6_675 ?
Zr2 Zr3 Zr1 59.56(2) . . ?
Zr2 Zr3 Zr3 60.30(2) . 6_675 ?
O1 Zr3 Zr1 110.07(16) . . ?
O1 Zr3 Zr2 75.2(2) . . ?
O1 Zr3 Zr3 111.7(2) . 6_675 ?
O1 Zr3 O11 76.3(2) . 4_556 ?
O1 Zr3 O8 79.7(8) . . ?
O15 Zr3 Zr1 37.06(13) . . ?
O15 Zr3 Zr2 91.70(15) . . ?
O15 Zr3 Zr3 90.76(15) . 6_675 ?
O15 Zr3 O1 142.0(2) . . ?
O15 Zr3 O19 85.3(2) . . ?
O15 Zr3 O17 110.7(3) . 6_675 ?
O15 Zr3 O11 141.1(2) . 4_556 ?
O15 Zr3 O13 79.8(7) . . ?
O15 Zr3 O8 73.0(8) . . ?
O19 Zr3 Zr1 118.48(19) . . ?
O19 Zr3 Zr2 176.0(2) . . ?
O19 Zr3 Zr3 116.9(2) . 6_675 ?
O19 Zr3 O1 108.8(3) . . ?
O19 Zr3 O17 143.0(3) . 6_675 ?
O19 Zr3 O11 71.6(3) . 4_556 ?
O19 Zr3 O8 68.5(6) . . ?
O17 Zr3 Zr1 90.01(18) 6_675 . ?
O17 Zr3 Zr1 90.03(19) . . ?
O17 Zr3 Zr2 36.22(17) 6_675 . ?
O17 Zr3 Zr2 90.6(3) . . ?
O17 Zr3 Zr3 35.6(2) . 6_675 ?
O17 Zr3 Zr3 34.43(19) 6_675 6_675 ?
O17 Zr3 O1 143.4(3) . . ?
O17 Zr3 O1 79.4(3) 6_675 . ?
O17 Zr3 O15 70.3(2) . . ?
O17 Zr3 O19 85.8(3) . . ?
O17 Zr3 O17 70.1(4) . 6_675 ?
O17 Zr3 O11 75.8(3) 6_675 4_556 ?
O17 Zr3 O11 77.0(2) . 4_556 ?
O17 Zr3 O13 146.1(7) . . ?
O17 Zr3 O8 136.4(8) . . ?
O17 Zr3 O8 147.1(7) 6_675 . ?
O14 Zr3 Zr1 33.95(18) . . ?
O14 Zr3 Zr2 35.8(2) . . ?
O14 Zr3 Zr3 90.3(3) . 6_675 ?
O14 Zr3 O1 78.4(3) . . ?
O14 Zr3 O15 71.0(2) . . ?
O14 Zr3 O19 144.4(3) . . ?
O14 Zr3 O17 72.0(3) . 6_675 ?
O14 Zr3 O17 109.4(3) . . ?
O14 Zr3 O11 142.0(3) . 4_556 ?
O14 Zr3 O13 73.8(7) . . ?
O14 Zr3 O8 79.1(7) . . ?
O11 Zr3 Zr1 163.32(18) 4_556 . ?
O11 Zr3 Zr2 109.44(19) 4_556 . ?
O11 Zr3 Zr3 73.55(18) 4_556 6_675 ?
O11 Zr3 O8 122.8(7) 4_556 . ?
O13 Zr3 Zr1 74.4(7) . . ?
O13 Zr3 Zr2 106.0(6) . . ?
O13 Zr3 O1 70.4(7) . . ?
O13 Zr3 O19 76.2(6) . . ?
O8 Zr3 Zr1 73.8(7) . . ?
O8 Zr3 Zr2 113.3(6) . . ?
O8 Zr3 Zr3 162.8(7) . 6_675 ?
C25 S1 C22 89.6(6) . . ?
C28 S2 C31 93.1(10) . . ?
C1 O1 Zr3 132.7(7) . . ?
Zr2 O15 Zr1 106.7(2) 6_675 . ?
Zr3 O15 Zr1 106.8(2) . . ?
Zr3 O15 Zr2 109.4(2) . 6_675 ?
C1 O2 Zr2 130.8(6) . . ?
Zr2 O18 H18A 108.8 . . ?
Zr2 O18 H18B 108.9 . . ?
H18A O18 H18B 104.5 . . ?
C26 O3 Zr2 131.1(6) . 5_765 ?
Zr3 O19 H19A 111.2 . . ?
Zr3 O19 H19B 109.4 . . ?
H19A O19 H19B 103.9 . . ?
C26 O4 Zr1 126.5(7) . 3_674 ?
Zr2 O17 Zr3 107.2(4) 6_675 6_675 ?
Zr2 O17 H17 109.6 6_675 . ?
Zr3 O17 Zr2 110.9(3) . 6_675 ?
Zr3 O17 Zr3 109.9(4) . 6_675 ?
Zr3 O17 H17 109.6 . . ?
Zr3 O17 H17 109.6 6_675 . ?
C20 O5 Zr1 136.4(5) . 6_565 ?
C20 O6 Zr2 133.7(5) . 6_565 ?
Zr1 O14 Zr2 108.5(3) . . ?
Zr3 O14 Zr1 112.1(3) . . ?
Zr3 O14 Zr2 109.5(4) . . ?
Zr1 O16 Zr1 112.3(3) 6_675 . ?
Zr1 O16 Zr2 111.1(3) 6_675 6_675 ?
Zr1 O16 Zr2 111.1(3) . 6_675 ?
C46 O11 Zr3 132.6(7) . 4_556 ?
C39 O9 Zr1 128.0(14) . 4_546 ?
C47 O12 Zr1 127(2) . . ?
C47 O13 Zr3 124(3) . . ?
C12 N2 H2 127.2 . . ?
C12 N2 C21 105.1(9) . . ?
C21 N2 H2 127.5 . . ?
C21 N1 C13 105.0(9) . . ?
C33 N4 H4 127.9 . . ?
C33 N4 C32 104.3(12) . . ?
C32 N4 H4 127.9 . . ?
C40 N3 C32 100.6(14) . . ?
O12 C47 H47 110.7 . . ?
O13 C47 O12 139(3) . . ?
O13 C47 H47 110.7 . . ?
O9 C39 O9 133(2) 5_766 . ?
O9 C39 C38 113.6(11) . . ?
O9 C39 C38 113.6(11) 5_766 . ?
O9 C39 O10 14.0(13) . 5_766 ?
O9 C39 O10 130.7(11) 5_766 5_766 ?
O10 C39 C38 113.4(10) . . ?
O10 C39 C38 113.4(10) 5_766 . ?
O10 C39 O10 133.1(19) . 5_766 ?
C18 C17 C20 123.0(10) . . ?
C16 C17 C18 116.2(11) . . ?
C16 C17 C20 120.8(10) . . ?
C17 C18 H18 116.3 . . ?
C17 C18 C19 127.4(12) . . ?
C19 C18 H18 116.3 . . ?
C18 C19 H19 121.3 . . ?
C18 C19 C14 117.3(12) . . ?
C14 C19 H19 121.3 . . ?
C19 C14 C15 114.2(11) . . ?
C11 C14 C19 124.2(12) . . ?
C11 C14 C15 121.6(12) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(12) . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 123.6(13) . . ?
C17 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
O11 C46 O11 127.5(12) 5_766 . ?
O11 C46 C45 116.2(6) . . ?
O11 C46 C45 116.2(6) 5_766 . ?
O5 C20 C17 118.0(7) . . ?
O6 C20 O5 123.1(8) . . ?
O6 C20 C17 118.8(7) . . ?
N2 C12 C13 108.9(12) . . ?
N2 C12 C11 131.6(11) . . ?
C13 C12 C11 119.3(13) . . ?
N2 C21 C22 119.2(10) . . ?
N1 C21 N2 115.4(10) . . ?
N1 C21 C22 125.3(11) . . ?
O1 C1 O2 127.4(9) . . ?
O1 C1 C2 118.7(10) . . ?
O2 C1 C2 113.9(10) . . ?
C2 C7 H7 122.0 . . ?
C6 C7 H7 122.0 . . ?
C6 C7 C2 116.0(11) . . ?
C7 C2 C1 120.0(10) . . ?
C7 C2 C3 123.1(9) . . ?
C3 C2 C1 116.8(10) . . ?
C2 C3 H3 122.2 . . ?
C4 C3 C2 117.7(11) . . ?
C4 C3 H3 120.1 . . ?
C6 C5 C8 116.3(11) . . ?
C4 C5 C6 124.5(11) . . ?
C4 C5 C8 118.5(12) . . ?
C7 C6 C5 120.1(12) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C45 C44 H44 118.3 . . ?
C45 C44 C43 126.9(12) . . ?
C43 C44 H44 114.7 . . ?
C44 C45 C46 120.8(7) . . ?
C44 C45 C46 120.8(7) 5_766 . ?
C44 C45 C44 118.4(14) . 5_766 ?
C44 C43 H43 127.0 . . ?
C44 C43 C42 116.0(12) . . ?
C42 C43 H43 117.0 . . ?
C43 C42 C43 115.7(14) . 5_766 ?
C41 C42 C43 122.2(7) . 5_766 ?
C41 C42 C43 122.2(7) . . ?
C21 C22 S1 115.4(9) . . ?
C23 C22 S1 112.2(10) . . ?
C23 C22 C21 132.0(12) . . ?
C3 C4 H4A 118.8 . . ?
C5 C4 C3 118.2(12) . . ?
C5 C4 H4A 122.7 . . ?
C30 C29 H29 125.8 . . ?
C28 C29 H29 125.8 . . ?
C28 C29 C30 108.4(18) . . ?
C37 C38 C39 117.0(7) . . ?
C37 C38 C39 117.0(7) 5_766 . ?
C37 C38 C37 126.0(14) . 5_766 ?
C38 C37 H37 123.3 . . ?
C36 C37 C38 113.4(12) . . ?
C36 C37 H37 123.3 . . ?
C37 C36 H36 118.2 . . ?
C35 C36 C37 123.6(13) . . ?
C35 C36 H36 118.2 . . ?
C36 C35 C36 119.8(16) . 5_766 ?
C36 C35 C34 120.1(8) 5_766 . ?
C36 C35 C34 120.1(8) . . ?
N4 C33 C40 109.1(10) . . ?
C34 C33 N4 123.8(12) . . ?
C34 C33 H33 117.7 . . ?
C34 C33 C40 124.6(12) . . ?
C40 C33 H33 117.7 . . ?
C33 C34 C35 122.9(8) 5_766 . ?
C33 C34 C35 122.9(8) . . ?
C33 C34 C33 114.1(15) 5_766 . ?
N3 C40 C33 113.8(11) . . ?
N3 C40 C41 124.6(12) . . ?
C33 C40 H40 119.3 . . ?
C41 C40 C33 121.4(12) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C42 123.1(8) 5_766 . ?
C40 C41 C42 123.1(8) . . ?
C40 C41 C40 113.7(16) 5_766 . ?
C12 C13 N1 105.3(11) . . ?
C8 C13 N1 129.4(11) . . ?
C8 C13 C12 124.4(13) . . ?
C10 C9 H9 118.6 . . ?
C10 C9 C8 122.8(13) . . ?
C8 C9 H9 118.6 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(13) . . ?
C11 C10 H10 120.0 . . ?
C14 C11 C12 118.3(12) . . ?
C10 C11 C14 125.9(12) . . ?
C10 C11 C12 115.8(11) . . ?
C13 C8 C5 125.2(12) . . ?
C13 C8 C9 117.0(12) . . ?
C9 C8 C5 117.8(11) . . ?
O3 C26 C25 116.3(8) . . ?
O4 C26 O3 132.7(9) . . ?
O4 C26 C25 110.6(8) . . ?
C26 C25 S1 117.8(8) . . ?
C24 C25 S1 110.7(10) . . ?
C24 C25 C26 131.5(11) . . ?
C25 C24 H24 121.3 . . ?
C23 C24 C25 117.3(13) . . ?
C23 C24 H24 121.3 . . ?
N4 C32 N3 107.6(12) . . ?
C31 C32 N4 127.5(18) . . ?
C31 C32 N3 124.1(19) . . ?
C22 C23 H23 127.4 . . ?
C24 C23 C22 110.1(13) . . ?
C24 C23 H23 122.4 . . ?
C29 C30 H30 123.9 . . ?
C31 C30 C29 112.1(18) . . ?
C31 C30 H30 123.9 . . ?
C29 C28 S2 113.1(16) . . ?
C29 C28 C27 119.8(19) . . ?
C27 C28 S2 126.8(16) . . ?
C32 C31 S2 124.8(18) . . ?
C32 C31 C30 126(2) . . ?
C30 C31 S2 108.2(16) . . ?
C27 O7 Zr1 120.2(19) . . ?
O7 C27 C28 117(2) . . ?
O8 C27 C28 102(2) . . ?
O8 C27 O7 141(3) . . ?
C27 O8 Zr3 125(3) . . ?
C39 O10 Zr1 128.3(12) . 2_755 ?
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 3.4972(14) 6_675 ?
Zr1 Zr2 3.4766(10) . ?
Zr1 O15 2.206(5) . ?
Zr1 O4 2.261(7) 2_765 ?
Zr1 O5 2.200(5) 6_665 ?
Zr1 O14 2.111(6) . ?
Zr1 O16 2.124(6) . ?
Zr1 O16 2.088(8) 6_675 ?
Zr1 O9 2.264(18) 4_656 ?
Zr1 O12 2.087(16) . ?
Zr1 O7 2.382(18) . ?
Zr1 O10 2.248(14) 3_774 ?
Zr2 Zr3 3.5259(7) 6_675 ?
Zr2 Zr3 3.4968(11) . ?
Zr2 O15 2.165(5) 6_675 ?
Zr2 O2 2.240(6) . ?
Zr2 O18 2.213(7) . ?
Zr2 O3 2.242(7) 5_765 ?
Zr2 O17 2.163(6) 6_675 ?
Zr2 O6 2.228(5) 6_665 ?
Zr2 O14 2.171(8) . ?
Zr2 O16 2.128(6) 6_675 ?
Zr3 Zr3 3.5226(16) 6_675 ?
Zr3 O1 2.192(7) . ?
Zr3 O15 2.156(4) . ?
Zr3 O19 2.177(8) . ?
Zr3 O17 2.119(7) . ?
Zr3 O17 2.183(8) 6_675 ?
Zr3 O14 2.110(6) . ?
Zr3 O11 2.228(5) 4_556 ?
Zr3 O13 2.17(3) . ?
Zr3 O8 2.48(3) . ?
S1 C22 1.779(12) . ?
S1 C25 1.710(12) . ?
S2 C28 1.62(2) . ?
S2 C31 1.67(2) . ?
O1 C1 1.239(12) . ?
O2 C1 1.335(12) . ?
O18 H18A 0.8723 . ?
O18 H18B 0.8714 . ?
O3 C26 1.274(6) . ?
O19 H19A 0.8815 . ?
O19 H19B 0.8811 . ?
O4 C26 1.257(6) . ?
O17 H17 1.0000 . ?
O5 C20 1.270(6) . ?
O6 C20 1.239(6) . ?
O11 C46 1.261(8) . ?
O9 C39 1.253(6) . ?
O12 C47 1.268(7) . ?
O13 C47 1.261(7) . ?
N2 H2 0.8801 . ?
N2 C12 1.344(15) . ?
N2 C21 1.374(14) . ?
N1 C21 1.273(13) . ?
N1 C13 1.451(15) . ?
N4 H4 0.8800 . ?
N4 C33 1.33(2) . ?
N4 C32 1.40(2) . ?
N3 C40 1.22(2) . ?
N3 C32 1.54(2) . ?
C47 H47 0.9500 . ?
C39 C38 1.511(17) . ?
C39 O10 1.266(6) 5_766 ?
C39 O10 1.266(6) . ?
C17 C18 1.327(15) . ?
C17 C16 1.314(16) . ?
C17 C20 1.444(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(15) . ?
C19 H19 0.9500 . ?
C19 C14 1.432(18) . ?
C14 C15 1.466(16) . ?
C14 C11 1.428(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(14) . ?
C16 H16 0.9500 . ?
C46 C45 1.527(17) . ?
C12 C13 1.413(13) . ?
C12 C11 1.463(18) . ?
C21 C22 1.461(15) . ?
C1 C2 1.524(13) . ?
C7 H7 0.9500 . ?
C7 C2 1.449(16) . ?
C7 C6 1.397(13) . ?
C2 C3 1.468(16) . ?
C3 H3 0.9492 . ?
C3 C4 1.419(13) . ?
C5 C6 1.436(18) . ?
C5 C4 1.376(17) . ?
C5 C8 1.518(16) . ?
C6 H6 0.9500 . ?
C44 H44 0.9505 . ?
C44 C45 1.253(12) . ?
C44 C43 1.417(15) . ?
C43 H43 0.9501 . ?
C43 C42 1.449(15) . ?
C42 C41 1.41(2) . ?
C22 C23 1.391(16) . ?
C4 H4A 0.9501 . ?
C29 H29 0.9500 . ?
C29 C30 1.412(7) . ?
C29 C28 1.362(7) . ?
C38 C37 1.435(12) 5_766 ?
C38 C37 1.434(12) . ?
C37 H37 0.9500 . ?
C37 C36 1.418(14) . ?
C36 H36 0.9500 . ?
C36 C35 1.376(14) . ?
C35 C34 1.56(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.325(12) . ?
C33 C40 1.406(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(6) . ?
C13 C8 1.318(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(12) . ?
C9 C8 1.425(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.427(18) . ?
C26 C25 1.518(15) . ?
C25 C24 1.387(15) . ?
C24 H24 0.9500 . ?
C24 C23 1.342(17) . ?
C32 C31 1.29(2) . ?
C23 H23 0.9499 . ?
C30 H30 0.9500 . ?
C30 C31 1.349(7) . ?
C28 C27 1.42(4) . ?
O7 C27 1.273(7) . ?
C27 O8 1.264(7) . ?
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 O4 C26 O3 6.5(17) 3_674 . . . ?
Zr1 O4 C26 C25 179.1(6) 3_674 . . . ?
Zr1 O5 C20 O6 4.9(14) 6_565 . . . ?
Zr1 O5 C20 C17 179.8(6) 6_565 . . . ?
Zr1 O9 C39 O9 -9.8(9) 4_546 . . 5_766 ?
Zr1 O9 C39 C38 170.2(9) 4_546 . . . ?
Zr1 O12 C47 O13 15(7) . . . . ?
Zr1 O7 C27 C28 176(2) . . . . ?
Zr1 O7 C27 O8 3(7) . . . . ?
Zr2 O2 C1 O1 2.0(14) . . . . ?
Zr2 O2 C1 C2 -178.9(6) . . . . ?
Zr2 O3 C26 O4 -7.2(18) 5_765 . . . ?
Zr2 O3 C26 C25 -179.4(7) 5_765 . . . ?
Zr2 O6 C20 O5 -0.9(14) 6_565 . . . ?
Zr2 O6 C20 C17 -175.7(6) 6_565 . . . ?
Zr3 O1 C1 O2 -5.8(15) . . . . ?
Zr3 O1 C1 C2 175.2(6) . . . . ?
Zr3 O11 C46 O11 1.9(4) 4_556 . . 5_766 ?
Zr3 O11 C46 C45 -178.1(4) 4_556 . . . ?
Zr3 O13 C47 O12 -13(7) . . . . ?
S1 C22 C23 C24 -1.9(18) . . . . ?
S1 C25 C24 C23 -2.7(18) . . . . ?
S2 C28 C27 O7 165(2) . . . . ?
S2 C28 C27 O8 -20(4) . . . . ?
O1 C1 C2 C7 161.1(10) . . . . ?
O1 C1 C2 C3 -16.0(14) . . . . ?
O2 C1 C2 C7 -18.0(13) . . . . ?
O2 C1 C2 C3 164.8(9) . . . . ?
O3 C26 C25 S1 15.7(14) . . . . ?
O3 C26 C25 C24 -163.8(13) . . . . ?
O4 C26 C25 S1 -158.2(8) . . . . ?
O4 C26 C25 C24 22.3(18) . . . . ?
O11 C46 C45 C44 19.9(7) 5_766 . . . ?
O11 C46 C45 C44 -160.1(7) 5_766 . . 5_766 ?
O11 C46 C45 C44 -160.1(7) . . . . ?
O11 C46 C45 C44 19.9(7) . . . 5_766 ?
O9 C39 C38 C37 160.4(11) . . . . ?
O9 C39 C38 C37 -19.6(11) . . . 5_766 ?
O9 C39 C38 C37 160.4(11) 5_766 . . 5_766 ?
O9 C39 C38 C37 -19.6(11) 5_766 . . . ?
N2 C12 C13 N1 5.8(19) . . . . ?
N2 C12 C13 C8 175.7(15) . . . . ?
N2 C12 C11 C14 2(3) . . . . ?
N2 C12 C11 C10 -178.3(16) . . . . ?
N2 C21 C22 S1 -155.7(10) . . . . ?
N2 C21 C22 C23 32(2) . . . . ?
N1 C21 C22 S1 26.4(18) . . . . ?
N1 C21 C22 C23 -145.7(16) . . . . ?
N1 C13 C8 C5 -7(3) . . . . ?
N1 C13 C8 C9 170.0(15) . . . . ?
N4 C33 C34 C35 -18.4(19) . . . . ?
N4 C33 C34 C33 161.6(19) . . . 5_766 ?
N4 C33 C40 N3 20(2) . . . . ?
N4 C33 C40 C41 -165.4(14) . . . . ?
N4 C32 C31 S2 151(2) . . . . ?
N4 C32 C31 C30 -19(5) . . . . ?
N3 C40 C41 C42 -4(2) . . . . ?
N3 C40 C41 C40 176(2) . . . 5_766 ?
N3 C32 C31 S2 -18(4) . . . . ?
N3 C32 C31 C30 172(2) . . . . ?
C39 C38 C37 C36 179.2(8) . . . . ?
C17 C18 C19 C14 14(2) . . . . ?
C18 C17 C16 C15 2(2) . . . . ?
C18 C17 C20 O5 13.5(15) . . . . ?
C18 C17 C20 O6 -171.4(10) . . . . ?
C18 C19 C14 C15 -6.7(19) . . . . ?
C18 C19 C14 C11 173.9(13) . . . . ?
C19 C14 C15 C16 -0.6(19) . . . . ?
C19 C14 C11 C12 47(2) . . . . ?
C19 C14 C11 C10 -133.6(16) . . . . ?
C14 C15 C16 C17 3(2) . . . . ?
C15 C14 C11 C12 -132.7(15) . . . . ?
C15 C14 C11 C10 47(2) . . . . ?
C16 C17 C18 C19 -11(2) . . . . ?
C16 C17 C20 O5 -165.6(11) . . . . ?
C16 C17 C20 O6 9.5(16) . . . . ?
C20 C17 C18 C19 169.6(13) . . . . ?
C20 C17 C16 C15 -178.6(12) . . . . ?
C12 N2 C21 N1 3.1(17) . . . . ?
C12 N2 C21 C22 -175.0(12) . . . . ?
C12 C13 C8 C5 -174.2(15) . . . . ?
C12 C13 C8 C9 3(3) . . . . ?
C21 N2 C12 C13 -5.4(18) . . . . ?
C21 N2 C12 C11 179.9(16) . . . . ?
C21 N1 C13 C12 -3.8(16) . . . . ?
C21 N1 C13 C8 -173.0(17) . . . . ?
C21 C22 C23 C24 170.4(15) . . . . ?
C1 C2 C3 C4 176.1(11) . . . . ?
C7 C2 C3 C4 -1.0(18) . . . . ?
C2 C7 C6 C5 -1.4(19) . . . . ?
C2 C3 C4 C5 5(2) . . . . ?
C6 C7 C2 C1 -177.6(11) . . . . ?
C6 C7 C2 C3 -0.7(17) . . . . ?
C6 C5 C4 C3 -7(2) . . . . ?
C6 C5 C8 C13 -40(2) . . . . ?
C6 C5 C8 C9 142.9(14) . . . . ?
C44 C43 C42 C43 1.8(8) . . . 5_766 ?
C44 C43 C42 C41 -178.2(8) . . . . ?
C45 C44 C43 C42 -4.2(18) . . . . ?
C43 C44 C45 C46 -177.7(10) . . . . ?
C43 C44 C45 C44 2.3(10) . . . 5_766 ?
C43 C42 C41 C40 -143.0(11) 5_766 . . 5_766 ?
C43 C42 C41 C40 -143.0(11) . . . . ?
C43 C42 C41 C40 37.0(11) 5_766 . . . ?
C43 C42 C41 C40 37.0(11) . . . 5_766 ?
C22 S1 C25 C26 -178.4(10) . . . . ?
C22 S1 C25 C24 1.2(11) . . . . ?
C4 C5 C6 C7 6(2) . . . . ?
C4 C5 C8 C13 131.0(17) . . . . ?
C4 C5 C8 C9 -46(2) . . . . ?
C29 C30 C31 S2 24(3) . . . . ?
C29 C30 C31 C32 -164(3) . . . . ?
C29 C28 C27 O7 -8(5) . . . . ?
C29 C28 C27 O8 167(3) . . . . ?
C38 C39 O10 Zr1 -174.8(8) . . . 2_755 ?
C38 C37 C36 C35 1.6(18) . . . . ?
C37 C38 C37 C36 -0.8(8) 5_766 . . . ?
C37 C36 C35 C36 -0.9(10) . . . 5_766 ?
C37 C36 C35 C34 179.1(10) . . . . ?
C36 C35 C34 C33 136.9(11) 5_766 . . 5_766 ?
C36 C35 C34 C33 -43.1(11) . . . 5_766 ?
C36 C35 C34 C33 136.9(10) . . . . ?
C36 C35 C34 C33 -43.1(10) 5_766 . . . ?
C33 N4 C32 N3 -7(2) . . . . ?
C33 N4 C32 C31 -177(3) . . . . ?
C33 C40 C41 C42 -178.8(11) . . . . ?
C33 C40 C41 C40 1.2(11) . . . 5_766 ?
C34 C33 C40 N3 -177.6(16) . . . . ?
C34 C33 C40 C41 -3(3) . . . . ?
C40 N3 C32 N4 18(2) . . . . ?
C40 N3 C32 C31 -171(3) . . . . ?
C40 C33 C34 C35 -178.7(12) . . . . ?
C40 C33 C34 C33 1.3(12) . . . 5_766 ?
C13 N1 C21 N2 0.6(15) . . . . ?
C13 N1 C21 C22 178.6(13) . . . . ?
C13 C12 C11 C14 -172.7(15) . . . . ?
C13 C12 C11 C10 8(2) . . . . ?
C9 C10 C11 C14 179.4(15) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C10 C9 C8 C5 -178.2(15) . . . . ?
C10 C9 C8 C13 5(2) . . . . ?
C11 C14 C15 C16 178.8(14) . . . . ?
C11 C12 C13 N1 -178.8(13) . . . . ?
C11 C12 C13 C8 -9(3) . . . . ?
C8 C5 C6 C7 176.2(13) . . . . ?
C8 C5 C4 C3 -177.6(13) . . . . ?
C8 C9 C10 C11 -5(3) . . . . ?
C26 C25 C24 C23 176.8(14) . . . . ?
C25 S1 C22 C21 -173.3(11) . . . . ?
C25 S1 C22 C23 0.4(12) . . . . ?
C25 C24 C23 C22 3(2) . . . . ?
C32 N4 C33 C34 -168.2(15) . . . . ?
C32 N4 C33 C40 -5(2) . . . . ?
C32 N3 C40 C33 -22(2) . . . . ?
C32 N3 C40 C41 163.4(15) . . . . ?
C30 C29 C28 S2 7(3) . . . . ?
C30 C29 C28 C27 -180(3) . . . . ?
C28 S2 C31 C32 171(3) . . . . ?
C28 S2 C31 C30 -18(2) . . . . ?
C28 C29 C30 C31 -20(4) . . . . ?
C28 C27 O8 Zr3 -170(2) . . . . ?
C31 S2 C28 C29 6(2) . . . . ?
C31 S2 C28 C27 -167(3) . . . . ?
O7 C27 O8 Zr3 4(7) . . . . ?
O10 C39 C38 C37 175.6(9) . . . 5_766 ?
O10 C39 C38 C37 -4.4(9) . . . . ?
O10 C39 C38 C37 175.6(9) 5_766 . . . ?
O10 C39 C38 C37 -4.4(9) 5_766 . . 5_766 ?
O10 C39 O10 Zr1 5.2(8) 5_766 . . 2_755 ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(2)
2 0.47(2)
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 -0.144 -0.712 -0.445 10665.5 3930.5 ?
