#------------------------------------------------------------------------------
#$Date: 2026-04-01 00:58:50 +0200 (Wed 01 de Apr de 2026) $
#$Revision: 305229 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720782.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_7720782
loop_
_publ_author_name
'Shin, Jiehye'
'Wade, Casey R.'
_publ_section_title
;
 In or out? Adaptive metal binding by a diphosphine-based Zr metal-organic
 cage
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00536E
_journal_year                    2026
_chemical_formula_moiety
'C128 H140 Ag6 Cl2 N6 O24 P6 S4 Zr6, 5(F6 P), Cl, 31[C2H6SO]'
_chemical_formula_sum            'C190 H326 Ag6 Cl3 F30 N6 O55 P11 S35 Zr6'
_chemical_formula_weight         6908.21
_chemical_name_common            Zr-P2N2-Ag
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2026-01-13
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-03-03 deposited with the CCDC.	2026-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0912(14)
_cell_length_b                   40.752(3)
_cell_length_c                   26.4875(19)
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      22.39
_cell_measurement_theta_min      2.22
_cell_volume                     22766(3)
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX5 v2023.9-RC115 (Bruker, 2023)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            303193
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        22.500
_diffrn_reflns_theta_max         22.500
_diffrn_reflns_theta_min         1.834
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.0412
_exptl_absorpt_correction_T_min  0.0215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1163 before and 0.0784 after correction.
The Ratio of minimum to maximum transmission is 0.5218.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_description       block
_exptl_crystal_F_000             14064
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dimethylsulfoxide/ethyl acetate'
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.194
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   2.667
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         15176
_refine_ls_number_restraints     1222
_refine_ls_restrained_S_all      2.601
_refine_ls_R_factor_all          0.2128
_refine_ls_R_factor_gt           0.1705
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5100
_refine_ls_wR_factor_ref         0.5723
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10926
_reflns_number_total             15176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00536e2.cif
_cod_data_source_block           Zr-P2N2-Ag
_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_sg_symbol_H-M      Pbcm
_cod_database_code               7720782
_shelx_shelxl_version_number     2018/3
_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   0.987
_shelx_estimated_absorpt_t_min   0.974
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H00Y of O00Y, H00X of O00X, H014 of O014, H015 of O015,
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H00U of O00U, H010 of O010, All C(H,H,H,H,H,H) groups
2. Restrained distances
 F03U-F3
 2.27 with sigma of 0.02
 F03U-F5
 2.27 with sigma of 0.02
 F03U-F4
 2.27 with sigma of 0.02
 F03U-F02R
 2.27 with sigma of 0.02
 F2-F4
 2.27 with sigma of 0.02
 F2-F5
 2.27 with sigma of 0.02
 F2-F3
 2.27 with sigma of 0.02
 F2-F02R
 2.27 with sigma of 0.02
 F4-F5
 2.27 with sigma of 0.02
 F5-F3
 2.27 with sigma of 0.02
 F3-F02R
 2.27 with sigma of 0.02
 F02R-F4
 2.27 with sigma of 0.02
 S3-C02T = S3-C03T
 1.8 with sigma of 0.02
 C03N-C49
 1.4 with sigma of 0.02
 C49-C26
 1.4 with sigma of 0.02
 C03N-C26
 2.3 with sigma of 0.02
 C26-C26_$1
 1.4 with sigma of 0.02
 P3-F15 = P3-F1_$1 = P3-F1 = P3-F40 = P3-F8 = P3-F8_$1
 1.6 with sigma of 0.02
 F1-F15
 2.29132 with sigma of 0.02
 F40-F1
 2.10935 with sigma of 0.02
 F40-F8
 2.3491 with sigma of 0.02
 F40-F8_$1
 2.3491 with sigma of 0.02
 F8_$1-F8
 2.36868 with sigma of 0.02
 F8-F1
 2.29259 with sigma of 0.02
 F1_$1-F1
 2.05019 with sigma of 0.02
 Zr05-C03V
 2.5 with sigma of 0.02
 C03V_$1-C039_$1 = C03V-C03V_$1 = C03V-C039 = C03S-C039 = C03S-C039_$1
 1.42 with sigma of 0.02
 H039_$1-H03S
 2.537 with sigma of 0.02
 H039_$1-H03V_$1
 2.537 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S3) = Uanis(S3A)
Uanis(O24A) = Uanis(O24)
Uanis(Cl3) = Uanis(P3)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O24, S3, C02T, C03T
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 P3, F8, F40, F1, F15
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
5. Same fragment restrains
{N028, C19, C64, C02K, C01L, C01J, O18, C02Y} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N01Q, C01N, C61, C62, C01C, C63, O19, C038}
{P00F, F16, F7, F9, F100, F6, F38} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P00E, F2, F3, F4, F5, F02R, F03U}
6. Others
 Fixed Sof: S3(0.5) H02M(0.5) H02N(0.5) H02P(0.5) H02I(0.5) H02J(0.5)
 H02L(0.5) O24(0.5) H03I(0.5) H03L(0.5) H03M(0.5) H03D(0.5) H03F(0.5) H03H(0.5)
 S3A(0.5) O24A(0.5)
7.a Ternary CH refined with riding coordinates:
 O00U(H00U), O010(H010), C039(H039), C03S(H03S), C03V(H03V)
7.b Secondary CH2 refined with riding coordinates:
 C038(H03A,H03B), C01U(H01A,H01B), C01W(H01C,H01D), C020(H02A,H02B), C02M(H02F,
 H02G), C02Y(H02Q,H02R)
7.c Me refined with riding coordinates:
 C02T(H02M,H02N,H02P), C02T(H02I,H02J,H02L), C03T(H03I,H03L,H03M), C03T(H03D,
 H03F,H03H)
7.d Aromatic/amide H refined with riding coordinates:
 C61(H61), C62(H62), C52(H52), C53(H53), C01O(H01O), C54(H54), O00X(H00X),
 O00Y(H00Y), O014(H014), O015(H015), C56(H56), C57(H57), C58(H58), C01T(H01T),
 C64(H64), C02K(H02K), C02X(H02X), C76(H76), C03G(H03G), C041(H041), C04A(H04A),
  C02O(H02O), C03E(H03E), C03Y(H03Y), C03K(H03K), C02F(H02H), C030(H030),
 C046(H046), C60(H60), C026(H026), C02C(H02S), C03J(H03J), C01X(H01X),
 C02P(H02T), C03B(H03C), C027(H027), C03N(H03N), C11(H11), C14(H14), C15(H15),
 C16(H16), C12(H12), C26(H26), C49(H49)
7.e Fitted pentagon refined as free rotating group:
 C030(C046,C60,C026,C02C), C03J(C01X,C02P,C03B,C027)
7.f Fitted hexagon refined as free rotating group:
 C51(C52,C53,C01Z,C01O,C54), C56(C57,C59,C58,C01T,C01V), C02N(C02X,C76,C03G,
 C041,C04A), C02O(C03E,C03Y,C03K,C01S,C02F), C13(C11,C14,C15,C16,C12)
7.g Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C02J(H02C,H02D,H02E)
;
_smtbx_masks_special_details
'A solvent mask was calculated and 5297 electrons were found in a volume of 8900Å³ in 1 void per unit cell. This is consistent with the presence of 32[C2H6SO], which account for 5376 electrons per unit cell.'
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'
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
Zr01 Zr 0.59168(9) 0.42423(6) 0.18696(7) 0.0836(7) Uani 1 1 d . . . . .
Zr02 Zr 0.84500(12) 0.79024(5) 0.18721(7) 0.0911(8) Uani 1 1 d . . . . .
Ag3 Ag 0.78372(12) 0.59231(6) 0.08427(8) 0.1340(10) Uani 1 1 d . . . . .
Zr04 Zr 0.72392(15) 0.40452(8) 0.250000 0.0924(10) Uani 1 2 d S T P . .
Zr05 Zr 0.96859(17) 0.75998(8) 0.250000 0.0948(10) Uani 1 2 d DS T P . .
Ag2 Ag 0.91218(13) 0.57628(7) 0.13126(9) 0.1458(11) Uani 1 1 d . . . . .
Ag1 Ag 0.57379(14) 0.63232(6) 0.30851(10) 0.1359(10) Uani 1 1 d . . . . .
S4 S 0.6713(5) 0.5743(2) 0.250000 0.101(2) Uani 1 2 d S T P . .
P1 P 0.9710(3) 0.56391(14) 0.0576(3) 0.0945(17) Uani 1 1 d . . . . .
P9 P 0.8070(3) 0.58820(16) -0.0025(2) 0.0970(17) Uani 1 1 d . . . . .
Cl1 Cl 0.8133(4) 0.59083(17) 0.1725(2) 0.119(2) Uani 1 1 d . . . . .
P00C P 0.4703(4) 0.65169(18) 0.3230(3) 0.117(2) Uani 1 1 d . . . . .
P00E P 0.6298(4) 0.4685(3) -0.0633(3) 0.154(3) Uani 1 1 d D . . . .
F2 F 0.6748(8) 0.4995(5) -0.0540(8) 0.220(8) Uani 1 1 d D . . . .
F3 F 0.5827(7) 0.4896(5) -0.0947(7) 0.195(7) Uani 1 1 d D . . . .
F4 F 0.6760(8) 0.4464(6) -0.0276(7) 0.231(9) Uani 1 1 d D . . . .
F5 F 0.6696(9) 0.4584(5) -0.1101(6) 0.204(7) Uani 1 1 d D . . . .
F02R F 0.5910(10) 0.4787(7) -0.0117(7) 0.255(9) Uani 1 1 d D . . . .
F03U F 0.5847(9) 0.4375(5) -0.0679(9) 0.242(9) Uani 1 1 d D . . . .
P00F P 1.0051(5) 0.4388(4) 0.1408(4) 0.180(4) Uani 1 1 d D . . . .
S2 S 0.7274(9) 0.6505(3) 0.250000 0.162(5) Uani 1 2 d S T P . .
S3 S 0.6269(12) 0.5514(12) 0.0406(15) 0.158(7) Uani 0.5 1 d D . P A 1
O20 O 0.7541(6) 0.4389(3) 0.1928(5) 0.080(3) Uani 1 1 d . . . . .
O16 O 0.9509(6) 0.7223(3) 0.1924(4) 0.078(3) Uani 1 1 d . . . . .
N01Q N 0.4219(15) 0.6099(6) 0.250000 0.109(7) Uani 1 2 d DS T P . .
C01N C 0.451(2) 0.5809(7) 0.250000 0.119(10) Uani 1 2 d DS T P . .
C61 C 0.4703(12) 0.5645(5) 0.2064(8) 0.102(6) Uani 1 1 d D . . . .
H61 H 0.467554 0.576418 0.175656 0.122 Uiso 1 1 calc R U . . .
C62 C 0.4917(10) 0.5346(5) 0.2034(7) 0.089(5) Uani 1 1 d D . . . .
H62 H 0.496123 0.524282 0.171495 0.106 Uiso 1 1 calc R U . . .
C01C C 0.5092(11) 0.5170(6) 0.250000 0.078(5) Uani 1 2 d DS T P . .
C63 C 0.5372(15) 0.4850(7) 0.250000 0.096(7) Uani 1 2 d DS T P . .
O19 O 0.5495(6) 0.4700(3) 0.2068(5) 0.088(3) Uani 1 1 d D . . . .
C038 C 0.4045(16) 0.6280(8) 0.2990(11) 0.133(8) Uani 1 1 d D . . . .
H03A H 0.391328 0.611715 0.324812 0.160 Uiso 1 1 calc R U . . .
H03B H 0.368070 0.642719 0.292611 0.160 Uiso 1 1 calc R U . . .
O17 O 0.8627(7) 0.7428(4) 0.1505(5) 0.090(3) Uani 1 1 d . . . . .
O21 O 0.6686(6) 0.4528(4) 0.1520(4) 0.087(3) Uani 1 1 d . . . . .
O22 O 0.6094(11) 0.5905(5) 0.250000 0.097(5) Uani 1 2 d S T P . .
O18 O 0.7511(7) 0.7715(3) 0.2059(5) 0.100(3) Uani 1 1 d D . . . .
C51 C 0.9104(6) 0.6941(3) 0.1211(4) 0.080(4) Uani 1 1 d G . . . .
C52 C 0.8611(5) 0.6896(3) 0.0870(5) 0.090(5) Uani 1 1 d G . . . .
H52 H 0.825268 0.703753 0.087806 0.108 Uiso 1 1 calc R U . . .
C53 C 0.8643(5) 0.6645(3) 0.0516(4) 0.078(4) Uani 1 1 d G . . . .
H53 H 0.830605 0.661430 0.028254 0.094 Uiso 1 1 calc R U . . .
C01Z C 0.9167(6) 0.6439(3) 0.0504(4) 0.087(4) Uani 1 1 d G . . . .
C01O C 0.9660(5) 0.6483(3) 0.0846(5) 0.095(5) Uani 1 1 d G . . . .
H01O H 1.001816 0.634236 0.083728 0.114 Uiso 1 1 calc R U . . .
C54 C 0.9628(5) 0.6735(3) 0.1199(4) 0.081(4) Uani 1 1 d G . . . .
H54 H 0.996480 0.676560 0.143280 0.097 Uiso 1 1 calc R U . . .
O00U O 0.6436(8) 0.4352(4) 0.250000 0.077(3) Uani 1 2 d S T P . .
H00U H 0.656395 0.458859 0.250001 0.116 Uiso 1 2 calc R U P . .
N35 N 0.9274(8) 0.6213(4) 0.0120(6) 0.090(4) Uani 1 1 d . . . . .
O00X O 0.9443(9) 0.7924(4) 0.1907(5) 0.103(3) Uani 1 1 d . . . . .
H00X H 0.972043 0.805076 0.170241 0.124 Uiso 1 1 calc R U . . .
O00Y O 0.6646(6) 0.3871(3) 0.3088(5) 0.087(4) Uani 1 1 d . . . . .
H00Y H 0.669059 0.367703 0.328433 0.105 Uiso 1 1 calc R U . . .
O010 O 0.8749(10) 0.7643(4) 0.250000 0.089(4) Uani 1 2 d S T P . .
H010 H 0.855074 0.741966 0.249999 0.134 Uiso 1 2 calc R U P . .
C50 C 0.9046(9) 0.7214(5) 0.1581(7) 0.079(4) Uani 1 1 d . . . . .
C013 C 0.7273(9) 0.4558(5) 0.1621(7) 0.082(4) Uani 1 1 d . . . . .
O014 O 0.8391(13) 0.8217(4) 0.250000 0.109(5) Uani 1 2 d S T P . .
H014 H 0.834824 0.844922 0.250000 0.130 Uiso 1 2 calc R U P . .
O015 O 0.5410(9) 0.4032(5) 0.250000 0.096(4) Uani 1 2 d S T P . .
H015 H 0.505858 0.388649 0.250001 0.115 Uiso 1 2 calc R U P . .
N016 N 0.8642(9) 0.5294(4) 0.0179(7) 0.097(4) Uani 1 1 d . . . . .
C56 C 0.8615(4) 0.4983(4) 0.0957(5) 0.094(5) Uani 1 1 d G . . . .
H56 H 0.906264 0.499715 0.098730 0.113 Uiso 1 1 calc R U . . .
C57 C 0.8267(5) 0.4807(3) 0.1311(4) 0.079(4) Uani 1 1 d G . . . .
H57 H 0.847742 0.470109 0.158381 0.095 Uiso 1 1 calc R U . . .
C59 C 0.7612(5) 0.4785(3) 0.1267(4) 0.080(4) Uani 1 1 d G . . . .
C58 C 0.7304(4) 0.4940(4) 0.0869(5) 0.098(6) Uani 1 1 d G . . . .
H58 H 0.685601 0.492501 0.083830 0.118 Uiso 1 1 calc R U . . .
C01T C 0.7652(6) 0.5116(3) 0.0514(4) 0.092(5) Uani 1 1 d G . . . .
H01T H 0.744121 0.522108 0.024179 0.111 Uiso 1 1 calc R U . . .
C01V C 0.8307(6) 0.5137(3) 0.0558(5) 0.097(5) Uani 1 1 d G . . . .
C65 C 0.6704(14) 0.5436(8) 0.2996(8) 0.120(8) Uani 1 1 d . . . . .
H65A H 0.658396 0.522347 0.285308 0.180 Uiso 1 1 calc R U . . .
H65B H 0.639699 0.549986 0.325563 0.180 Uiso 1 1 calc R U . . .
H65C H 0.712729 0.542000 0.314710 0.180 Uiso 1 1 calc R U . . .
C01J C 0.7247(14) 0.7641(7) 0.250000 0.094(6) Uani 1 2 d DS T P . .
C01L C 0.6658(13) 0.7475(6) 0.250000 0.091(5) Uani 1 2 d DS T P . .
C64 C 0.5765(12) 0.7235(5) 0.2936(9) 0.113(5) Uani 1 1 d D . . . .
H64 H 0.556565 0.718496 0.324800 0.136 Uiso 1 1 calc R U . . .
O23 O 0.6586(12) 0.6565(7) 0.250000 0.124(7) Uani 1 2 d S T P . .
C01U C 0.9776(8) 0.5956(5) 0.0121(8) 0.078(4) Uani 1 1 d . . . . .
H01A H 1.019000 0.606656 0.017027 0.094 Uiso 1 1 calc R U . . .
H01B H 0.978468 0.585354 -0.021792 0.094 Uiso 1 1 calc R U . . .
C01W C 0.8741(10) 0.6148(6) -0.0244(8) 0.091(5) Uani 1 1 d . . . . .
H01C H 0.892401 0.604689 -0.055020 0.109 Uiso 1 1 calc R U . . .
H01D H 0.856091 0.636285 -0.034535 0.109 Uiso 1 1 calc R U . . .
C020 C 0.8357(14) 0.5485(7) -0.0209(11) 0.126(6) Uani 1 1 d . . . . .
H02A H 0.799717 0.535835 -0.034995 0.151 Uiso 1 1 calc R U . . .
H02B H 0.867064 0.551445 -0.048277 0.151 Uiso 1 1 calc R U . . .
N028 N 0.4865(16) 0.7027(8) 0.250000 0.145(9) Uani 1 2 d DS T P . .
C02J C 0.7526(15) 0.6717(8) 0.1983(11) 0.136(10) Uani 1 1 d . . . . .
H02C H 0.725024 0.690670 0.192853 0.203 Uiso 1 1 calc R U . . .
H02D H 0.751085 0.657313 0.168645 0.203 Uiso 1 1 calc R U . . .
H02E H 0.796257 0.679130 0.203715 0.203 Uiso 1 1 calc R U . . .
C02K C 0.6310(12) 0.7383(5) 0.2955(8) 0.112(6) Uani 1 1 d D . . . .
H02K H 0.648827 0.743244 0.327534 0.134 Uiso 1 1 calc R U . . .
C02M C 0.9349(11) 0.5284(5) 0.0215(11) 0.111(6) Uani 1 1 d . . . . .
H02F H 0.952826 0.528174 -0.013047 0.133 Uiso 1 1 calc R U . . .
H02G H 0.947503 0.507620 0.038151 0.133 Uiso 1 1 calc R U . . .
C02N C 0.4448(11) 0.6575(5) 0.3904(7) 0.122(6) Uani 1 1 d G . . . .
C02X C 0.4833(9) 0.6455(6) 0.4287(10) 0.179(13) Uani 1 1 d G . . . .
H02X H 0.522784 0.635509 0.420713 0.214 Uiso 1 1 calc R U . . .
C76 C 0.4641(12) 0.6480(7) 0.4788(8) 0.187(14) Uani 1 1 d G . . . .
H76 H 0.490450 0.639781 0.504965 0.224 Uiso 1 1 calc R U . . .
C03G C 0.4064(12) 0.6626(5) 0.4905(7) 0.136(8) Uani 1 1 d G . . . .
H03G H 0.393280 0.664350 0.524689 0.164 Uiso 1 1 calc R U . . .
C041 C 0.3679(10) 0.6747(6) 0.4522(9) 0.169(12) Uani 1 1 d G . . . .
H041 H 0.328443 0.684647 0.460160 0.203 Uiso 1 1 calc R U . . .
C04A C 0.3871(11) 0.6721(7) 0.4021(8) 0.33(5) Uani 1 1 d G . . . .
H04A H 0.360776 0.680376 0.375907 0.398 Uiso 1 1 calc R U . . .
C02O C 1.1567(6) 0.5414(4) 0.0383(8) 0.113(6) Uani 1 1 d G . . . .
H02O H 1.187118 0.541430 0.011850 0.135 Uiso 1 1 calc R U . . .
C03E C 1.1737(6) 0.5308(5) 0.0863(9) 0.166(11) Uani 1 1 d G . . . .
H03E H 1.215735 0.523625 0.092689 0.199 Uiso 1 1 calc R U . . .
C03Y C 1.1291(9) 0.5308(6) 0.1250(7) 0.156(11) Uani 1 1 d G . . . .
H03Y H 1.140721 0.523586 0.157779 0.187 Uiso 1 1 calc R U . . .
C03K C 1.0675(8) 0.5414(5) 0.1156(6) 0.131(7) Uani 1 1 d G . . . .
H03K H 1.037090 0.541353 0.142031 0.157 Uiso 1 1 calc R U . . .
C01S C 1.0505(5) 0.5519(5) 0.0676(7) 0.113(6) Uani 1 1 d G . . . .
C02F C 1.0951(7) 0.5520(5) 0.0289(6) 0.135(8) Uani 1 1 d G . . . .
H02H H 1.083484 0.559198 -0.003898 0.162 Uiso 1 1 calc R U . . .
C02T C 0.5684(12) 0.5308(8) 0.0790(10) 0.132(7) Uani 1 1 d D . . . .
H02M H 0.596453 0.523039 0.105967 0.198 Uiso 0.5 1 calc R U P A 2
H02N H 0.531266 0.541555 0.093941 0.198 Uiso 0.5 1 calc R U P A 2
H02P H 0.554653 0.512206 0.058378 0.198 Uiso 0.5 1 calc R U P A 2
H02I H 0.546423 0.514280 0.058712 0.198 Uiso 0.5 1 calc R U P A 1
H02J H 0.589443 0.520184 0.107645 0.198 Uiso 0.5 1 calc R U P A 1
H02L H 0.537652 0.546917 0.091580 0.198 Uiso 0.5 1 calc R U P A 1
C02Y C 0.4486(18) 0.6951(7) 0.2974(12) 0.157(10) Uani 1 1 d D . . . .
H02Q H 0.402688 0.696014 0.289564 0.188 Uiso 1 1 calc R U . . .
H02R H 0.457678 0.711837 0.323514 0.188 Uiso 1 1 calc R U . . .
C030 C 0.5673(8) 0.3910(5) 0.1088(8) 0.136(6) Uani 1 1 d G . . . .
H030 H 0.595583 0.373754 0.100280 0.163 Uiso 1 1 calc R U . . .
C046 C 0.5684(8) 0.4233(6) 0.0887(6) 0.127(6) Uani 1 1 d G . . . .
H046 H 0.597542 0.431474 0.064448 0.152 Uiso 1 1 calc R U . . .
C60 C 0.5182(9) 0.4413(4) 0.1114(7) 0.126(5) Uani 1 1 d G . . . .
H60 H 0.507932 0.463633 0.104860 0.151 Uiso 1 1 calc R U . . .
C026 C 0.4861(7) 0.4201(6) 0.1454(7) 0.128(5) Uani 1 1 d G . . . .
H026 H 0.450591 0.425789 0.165667 0.154 Uiso 1 1 calc R U . . .
C02C C 0.5164(9) 0.3891(5) 0.1438(7) 0.131(6) Uani 1 1 d G . . . .
H02S H 0.504762 0.370240 0.162837 0.158 Uiso 1 1 calc R U . . .
C039 C 1.0798(14) 0.7494(6) 0.2101(11) 0.141(8) Uani 1 1 d D . . . .
H039 H 1.085409 0.741893 0.174427 0.169 Uiso 1 1 calc R U . . .
C03J C 0.7654(8) 0.8103(5) 0.1177(7) 0.131(5) Uani 1 1 d G . . . .
H03J H 0.722778 0.802875 0.117024 0.158 Uiso 1 1 calc R U . . .
C01X C 0.8177(11) 0.7952(4) 0.0933(6) 0.129(5) Uani 1 1 d G . . . .
H01X H 0.816181 0.775778 0.073402 0.155 Uiso 1 1 calc R U . . .
C02P C 0.8727(9) 0.8141(5) 0.1037(6) 0.128(5) Uani 1 1 d G . . . .
H02T H 0.914424 0.809569 0.092113 0.154 Uiso 1 1 calc R U . . .
C03B C 0.8544(10) 0.8409(4) 0.1346(7) 0.130(5) Uani 1 1 d G . . . .
H03C H 0.881737 0.857551 0.147299 0.156 Uiso 1 1 calc R U . . .
C027 C 0.7881(10) 0.8386(5) 0.1432(6) 0.132(5) Uani 1 1 d G . . . .
H027 H 0.763294 0.853414 0.162694 0.158 Uiso 1 1 calc R U . . .
C03N C 0.7693(17) 0.3427(8) 0.250000 0.135(9) Uani 1 2 d DS T P . .
H03N H 0.746127 0.322733 0.250000 0.163 Uiso 1 2 calc R U P . .
O24 O 0.644(2) 0.5729(17) 0.0895(18) 0.163(9) Uani 0.5 1 d . . P A 1
C03S C 1.0707(15) 0.7276(9) 0.250000 0.117(7) Uani 1 2 d DS T P . .
H03S H 1.076197 0.703272 0.250000 0.141 Uiso 1 2 calc DR U P . .
C03T C 0.5629(12) 0.5679(14) 0.0044(12) 0.204(15) Uani 1 1 d D . . . .
H03I H 0.532485 0.550155 -0.002077 0.306 Uiso 0.5 1 calc R U P A 2
H03L H 0.540078 0.587440 0.015903 0.306 Uiso 0.5 1 calc R U P A 2
H03M H 0.585985 0.572938 -0.026715 0.306 Uiso 0.5 1 calc R U P A 2
H03D H 0.554691 0.553642 -0.024715 0.306 Uiso 0.5 1 calc R U P A 1
H03F H 0.524742 0.569045 0.025486 0.306 Uiso 0.5 1 calc R U P A 1
H03H H 0.574020 0.589908 -0.007383 0.306 Uiso 0.5 1 calc R U P A 1
C03V C 1.0708(10) 0.7828(6) 0.2231(4) 0.152(9) Uani 1 1 d D . . . .
H03V H 1.077483 0.802214 0.200577 0.183 Uiso 1 1 calc R U . . .
F7 F 0.9969(11) 0.4556(7) 0.0889(8) 0.253(11) Uani 1 1 d D . . . .
F6 F 0.9346(11) 0.4221(8) 0.1328(14) 0.292(12) Uani 1 1 d D . . . .
F9 F 1.0135(14) 0.4176(9) 0.1920(8) 0.292(13) Uani 1 1 d D . . . .
F38 F 1.0383(15) 0.4092(6) 0.1160(9) 0.258(10) Uani 1 1 d D . . . .
C13 C 0.7429(9) 0.5990(6) -0.0485(8) 0.139(7) Uani 1 1 d G . . . .
C11 C 0.7055(10) 0.6238(6) -0.0282(6) 0.141(8) Uani 1 1 d G . . . .
H11 H 0.713466 0.631590 0.004990 0.170 Uiso 1 1 calc R U . . .
C14 C 0.6564(10) 0.6372(6) -0.0565(10) 0.183(12) Uani 1 1 d G . . . .
H14 H 0.630817 0.654168 -0.042622 0.219 Uiso 1 1 calc R U . . .
C15 C 0.6447(11) 0.6259(7) -0.1051(10) 0.196(13) Uani 1 1 d G . . . .
H15 H 0.611156 0.635027 -0.124428 0.235 Uiso 1 1 calc R U . . .
C16 C 0.6821(13) 0.6011(7) -0.1254(7) 0.186(12) Uani 1 1 d G . . . .
H16 H 0.674142 0.593308 -0.158623 0.223 Uiso 1 1 calc R U . . .
C12 C 0.7312(12) 0.5877(6) -0.0971(8) 0.185(12) Uani 1 1 d G . . . .
H12 H 0.756792 0.570730 -0.111012 0.222 Uiso 1 1 calc R U . . .
C26 C 0.8363(12) 0.3839(7) 0.2236(4) 0.158(12) Uani 1 1 d D . . . .
H26 H 0.862088 0.396740 0.201825 0.189 Uiso 1 1 calc R U . . .
C49 C 0.7908(15) 0.3613(7) 0.2100(10) 0.186(12) Uani 1 1 d D . . . .
H49 H 0.775694 0.358826 0.176453 0.224 Uiso 1 1 calc R U . . .
C19 C 0.5449(19) 0.7145(10) 0.250000 0.136(10) Uani 1 2 d DS T P . .
F16 F 0.9637(14) 0.4673(8) 0.1663(10) 0.306(12) Uani 1 1 d D . . . .
F100 F 1.0651(12) 0.4582(8) 0.1555(16) 0.344(15) Uani 1 1 d D . . . .
S3A S 0.6072(14) 0.5576(13) 0.0430(16) 0.158(7) Uani 0.5 1 d . . P A 2
O24A O 0.666(2) 0.5773(16) 0.0673(18) 0.163(9) Uani 0.5 1 d . . P A 2
P3 P 0.2398(11) 0.6789(14) 0.250000 0.334(9) Uani 1 2 d DS T P . .
F1 F 0.2964(12) 0.6853(14) 0.2113(13) 0.361(12) Uani 1 1 d D . . . .
F8 F 0.1899(15) 0.6748(15) 0.2053(12) 0.369(12) Uani 1 1 d D . . . .
F40 F 0.2367(18) 0.7183(15) 0.250000 0.345(14) Uani 1 2 d DS T P . .
F15 F 0.2539(19) 0.6401(15) 0.250000 0.364(17) Uani 1 2 d DS T P . .
Cl3 Cl 0.8401(9) 0.5890(10) -0.250000 0.334(9) Uani 1 2 d S T P . .
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'
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
Zr01 Zr01 Zr04 60.09(4) 6_556 . ?
O19 Zr01 Zr01 75.7(4) . 6_556 ?
O19 Zr01 Zr04 115.8(4) . . ?
O19 Zr01 O21 87.1(5) . . ?
O19 Zr01 O00Y 153.7(5) . 6_556 ?
O19 Zr01 O015 87.1(7) . . ?
O19 Zr01 C030 125.8(6) . . ?
O19 Zr01 C046 100.2(6) . . ?
O19 Zr01 C60 73.1(6) . . ?
O19 Zr01 C026 78.1(6) . . ?
O19 Zr01 C02C 111.1(7) . . ?
O21 Zr01 Zr01 114.9(3) . 6_556 ?
O21 Zr01 Zr04 73.9(4) . . ?
O21 Zr01 C030 95.1(6) . . ?
O21 Zr01 C046 74.4(5) . . ?
O21 Zr01 C60 88.5(5) . . ?
O21 Zr01 C026 120.6(6) . . ?
O21 Zr01 C02C 126.6(6) . . ?
O00U Zr01 Zr01 35.3(4) . 6_556 ?
O00U Zr01 Zr04 36.9(5) . . ?
O00U Zr01 O19 80.3(6) . . ?
O00U Zr01 O21 80.4(5) . . ?
O00U Zr01 O00Y 74.3(6) . 6_556 ?
O00U Zr01 O015 73.8(6) . . ?
O00U Zr01 C030 153.5(7) . . ?
O00U Zr01 C046 154.7(5) . . ?
O00U Zr01 C60 151.6(7) . . ?
O00U Zr01 C026 148.7(6) . . ?
O00U Zr01 C02C 149.8(6) . . ?
O00Y Zr01 Zr01 87.0(4) 6_556 6_556 ?
O00Y Zr01 Zr04 38.1(3) 6_556 . ?
O00Y Zr01 O21 82.4(5) 6_556 . ?
O00Y Zr01 C030 79.2(6) 6_556 . ?
O00Y Zr01 C046 100.0(7) 6_556 . ?
O00Y Zr01 C60 130.2(6) 6_556 . ?
O00Y Zr01 C026 127.8(6) 6_556 . ?
O00Y Zr01 C02C 94.4(6) 6_556 . ?
O015 Zr01 Zr01 39.4(4) . 6_556 ?
O015 Zr01 Zr04 86.1(5) . . ?
O015 Zr01 O21 154.1(5) . . ?
O015 Zr01 O00Y 92.0(7) . 6_556 ?
O015 Zr01 C030 108.7(7) . . ?
O015 Zr01 C046 131.5(5) . . ?
O015 Zr01 C60 113.8(6) . . ?
O015 Zr01 C026 82.7(6) . . ?
O015 Zr01 C02C 78.8(6) . . ?
C030 Zr01 Zr01 145.0(5) . 6_556 ?
C030 Zr01 Zr04 116.7(4) . . ?
C030 Zr01 C046 31.75(18) . . ?
C030 Zr01 C60 52.9(2) . . ?
C046 Zr01 Zr01 169.3(4) . 6_556 ?
C046 Zr01 Zr04 129.9(4) . . ?
C60 Zr01 Zr01 139.7(5) . 6_556 ?
C60 Zr01 Zr04 159.3(5) . . ?
C60 Zr01 C046 31.23(17) . . ?
C026 Zr01 Zr01 116.2(4) . 6_556 ?
C026 Zr01 Zr04 161.7(5) . . ?
C026 Zr01 C030 54.5(2) . . ?
C026 Zr01 C046 53.0(2) . . ?
C026 Zr01 C60 32.1(2) . . ?
C02C Zr01 Zr01 118.1(4) . 6_556 ?
C02C Zr01 Zr04 129.7(5) . . ?
C02C Zr01 C030 33.3(2) . . ?
C02C Zr01 C046 53.6(2) . . ?
C02C Zr01 C60 53.9(2) . . ?
C02C Zr01 C026 33.56(19) . . ?
Zr02 Zr02 Zr05 60.02(4) 6_556 . ?
O17 Zr02 Zr02 116.3(3) . 6_556 ?
O17 Zr02 Zr05 76.2(3) . . ?
O17 Zr02 C03J 94.2(6) . . ?
O17 Zr02 C01X 71.2(5) . . ?
O17 Zr02 C02P 84.9(6) . . ?
O17 Zr02 C03B 117.9(6) . . ?
O17 Zr02 C027 123.4(5) . . ?
O18 Zr02 Zr02 76.9(3) . 6_556 ?
O18 Zr02 Zr05 117.9(3) . . ?
O18 Zr02 O17 86.9(5) . . ?
O18 Zr02 C03J 71.8(5) . . ?
O18 Zr02 C01X 92.5(7) . . ?
O18 Zr02 C02P 123.6(6) . . ?
O18 Zr02 C03B 119.3(6) . . ?
O18 Zr02 C027 87.0(6) . . ?
O00X Zr02 Zr02 87.5(4) . 6_556 ?
O00X Zr02 Zr05 38.0(4) . . ?
O00X Zr02 O17 83.5(6) . . ?
O00X Zr02 O18 155.7(5) . . ?
O00X Zr02 O014 89.9(8) . . ?
O00X Zr02 C03J 131.0(6) . . ?
O00X Zr02 C01X 105.3(7) . . ?
O00X Zr02 C02P 77.7(6) . . ?
O00X Zr02 C03B 84.9(6) . . ?
O00X Zr02 C027 116.8(7) . . ?
O010 Zr02 Zr02 36.5(3) . 6_556 ?
O010 Zr02 Zr05 33.9(6) . . ?
O010 Zr02 O17 81.6(5) . . ?
O010 Zr02 O18 85.1(7) . . ?
O010 Zr02 O00X 71.5(7) . . ?
O010 Zr02 O014 72.2(5) . . ?
O010 Zr02 C03J 156.8(8) . . ?
O010 Zr02 C01X 152.7(5) . . ?
O010 Zr02 C02P 147.5(7) . . ?
O010 Zr02 C03B 147.8(8) . . ?
O010 Zr02 C027 153.3(5) . . ?
O014 Zr02 Zr02 37.8(4) . 6_556 ?
O014 Zr02 Zr05 82.9(5) . . ?
O014 Zr02 O17 153.7(5) . . ?
O014 Zr02 O18 88.9(8) . . ?
O014 Zr02 C03J 109.1(7) . . ?
O014 Zr02 C01X 135.0(5) . . ?
O014 Zr02 C02P 118.6(7) . . ?
O014 Zr02 C03B 86.6(6) . . ?
O014 Zr02 C027 82.2(5) . . ?
C03J Zr02 Zr02 134.6(5) . 6_556 ?
C03J Zr02 Zr05 165.4(5) . . ?
C01X Zr02 Zr02 166.2(5) . 6_556 ?
C01X Zr02 Zr05 133.6(5) . . ?
C01X Zr02 C03J 31.76(17) . . ?
C01X Zr02 C027 53.0(2) . . ?
C02P Zr02 Zr02 152.8(6) . 6_556 ?
C02P Zr02 Zr05 113.9(4) . . ?
C02P Zr02 C03J 53.4(2) . . ?
C02P Zr02 C01X 32.64(17) . . ?
C02P Zr02 C03B 33.10(19) . . ?
C02P Zr02 C027 53.8(2) . . ?
C03B Zr02 Zr02 123.9(4) . 6_556 ?
C03B Zr02 Zr05 121.5(5) . . ?
C03B Zr02 C03J 53.2(2) . . ?
C03B Zr02 C01X 54.0(2) . . ?
C03B Zr02 C027 32.37(17) . . ?
C027 Zr02 Zr02 116.8(4) . 6_556 ?
C027 Zr02 Zr05 150.6(6) . . ?
C027 Zr02 C03J 31.63(16) . . ?
P9 Ag3 Ag2 101.38(19) . . ?
P9 Ag3 Cl1 152.5(3) . . ?
P9 Ag3 O24A 90.8(11) . . ?
Cl1 Ag3 Ag2 51.11(16) . . ?
Cl1 Ag3 O24A 114.1(11) . . ?
O24A Ag3 Ag2 150.3(14) . . ?
Zr01 Zr04 Zr01 59.82(9) 6_556 . ?
O20 Zr04 Zr01 116.1(4) 6_556 . ?
O20 Zr04 Zr01 116.1(4) . 6_556 ?
O20 Zr04 Zr01 74.9(4) . . ?
O20 Zr04 Zr01 74.9(4) 6_556 6_556 ?
O20 Zr04 O20 89.1(7) . 6_556 ?
O20 Zr04 C03N 120.2(6) 6_556 . ?
O20 Zr04 C03N 120.1(6) . . ?
O20 Zr04 C26 97.4(6) 6_556 . ?
O20 Zr04 C26 75.7(6) 6_556 6_556 ?
O20 Zr04 C26 97.4(6) . 6_556 ?
O20 Zr04 C26 75.7(6) . . ?
O20 Zr04 C49 89.6(7) 6_556 6_556 ?
O20 Zr04 C49 89.6(7) . . ?
O20 Zr04 C49 126.2(8) . 6_556 ?
O20 Zr04 C49 126.2(8) 6_556 . ?
O00U Zr04 Zr01 35.7(2) . 6_556 ?
O00U Zr04 Zr01 35.7(2) . . ?
O00U Zr04 O20 81.4(5) . 6_556 ?
O00U Zr04 O20 81.4(5) . . ?
O00U Zr04 O00Y 74.0(5) . . ?
O00U Zr04 O00Y 74.0(5) . 6_556 ?
O00U Zr04 C03N 147.2(8) . . ?
O00U Zr04 C26 157.2(6) . . ?
O00U Zr04 C26 157.2(6) . 6_556 ?
O00U Zr04 C49 151.0(7) . 6_556 ?
O00U Zr04 C49 151.0(7) . . ?
O00Y Zr04 Zr01 87.5(4) . . ?
O00Y Zr04 Zr01 39.0(4) 6_556 . ?
O00Y Zr04 Zr01 87.5(4) 6_556 6_556 ?
O00Y Zr04 Zr01 39.0(4) . 6_556 ?
O00Y Zr04 O20 82.9(5) 6_556 . ?
O00Y Zr04 O20 82.9(5) . 6_556 ?
O00Y Zr04 O20 155.0(6) . . ?
O00Y Zr04 O20 155.0(6) 6_556 6_556 ?
O00Y Zr04 O00Y 94.6(7) . 6_556 ?
O00Y Zr04 C03N 84.0(6) . . ?
O00Y Zr04 C03N 84.0(6) 6_556 . ?
O00Y Zr04 C26 103.4(5) . 6_556 ?
O00Y Zr04 C26 128.6(6) . . ?
O00Y Zr04 C26 128.6(6) 6_556 6_556 ?
O00Y Zr04 C26 103.4(5) 6_556 . ?
O00Y Zr04 C49 77.6(8) . 6_556 ?
O00Y Zr04 C49 114.1(7) . . ?
O00Y Zr04 C49 114.1(7) 6_556 6_556 ?
O00Y Zr04 C49 77.6(8) 6_556 . ?
C03N Zr04 Zr01 121.3(6) . . ?
C03N Zr04 Zr01 121.3(6) . 6_556 ?
C26 Zr04 Zr01 165.3(3) 6_556 . ?
C26 Zr04 Zr01 134.4(3) . . ?
C26 Zr04 Zr01 165.3(3) . 6_556 ?
C26 Zr04 Zr01 134.4(3) 6_556 6_556 ?
C26 Zr04 C03N 51.5(6) 6_556 . ?
C26 Zr04 C03N 51.5(6) . . ?
C26 Zr04 C26 31.1(5) 6_556 . ?
C49 Zr04 Zr01 115.4(7) . . ?
C49 Zr04 Zr01 115.4(7) 6_556 6_556 ?
C49 Zr04 Zr01 148.5(7) 6_556 . ?
C49 Zr04 Zr01 148.5(7) . 6_556 ?
C49 Zr04 C03N 30.5(5) . . ?
C49 Zr04 C03N 30.5(5) 6_556 . ?
C49 Zr04 C26 31.2(5) . . ?
C49 Zr04 C26 51.1(7) 6_556 . ?
C49 Zr04 C26 31.2(5) 6_556 6_556 ?
C49 Zr04 C26 51.1(7) . 6_556 ?
C49 Zr04 C49 50.3(12) . 6_556 ?
Zr02 Zr05 Zr02 59.95(8) 6_556 . ?
O16 Zr05 Zr02 118.3(4) . 6_556 ?
O16 Zr05 Zr02 77.3(3) 6_556 6_556 ?
O16 Zr05 Zr02 77.3(3) . . ?
O16 Zr05 Zr02 118.3(4) 6_556 . ?
O16 Zr05 O16 88.0(7) . 6_556 ?
O16 Zr05 C039 108.5(6) . 6_556 ?
O16 Zr05 C039 75.9(8) . . ?
O16 Zr05 C039 75.9(8) 6_556 6_556 ?
O16 Zr05 C039 108.5(6) 6_556 . ?
O16 Zr05 C03S 77.3(7) . . ?
O16 Zr05 C03S 77.3(7) 6_556 . ?
O16 Zr05 C03V 128.0(6) 6_556 . ?
O16 Zr05 C03V 128.0(6) . 6_556 ?
O16 Zr05 C03V 102.3(6) . . ?
O16 Zr05 C03V 102.3(6) 6_556 6_556 ?
O00X Zr05 Zr02 87.1(5) . 6_556 ?
O00X Zr05 Zr02 37.6(5) 6_556 6_556 ?
O00X Zr05 Zr02 37.6(5) . . ?
O00X Zr05 Zr02 87.1(5) 6_556 . ?
O00X Zr05 O16 83.1(5) . . ?
O00X Zr05 O16 155.7(7) 6_556 . ?
O00X Zr05 O16 83.1(5) 6_556 6_556 ?
O00X Zr05 O16 155.7(7) . 6_556 ?
O00X Zr05 O00X 95.9(8) 6_556 . ?
O00X Zr05 C039 91.2(8) . . ?
O00X Zr05 C039 91.2(8) 6_556 6_556 ?
O00X Zr05 C039 128.4(9) . 6_556 ?
O00X Zr05 C039 128.4(9) 6_556 . ?
O00X Zr05 C03S 122.2(6) . . ?
O00X Zr05 C03S 122.2(6) 6_556 . ?
O00X Zr05 C03V 76.1(7) 6_556 6_556 ?
O00X Zr05 C03V 101.1(7) 6_556 . ?
O00X Zr05 C03V 101.1(7) . 6_556 ?
O00X Zr05 C03V 76.1(7) . . ?
O010 Zr05 Zr02 35.7(3) . 6_556 ?
O010 Zr05 Zr02 35.7(3) . . ?
O010 Zr05 O16 83.8(5) . 6_556 ?
O010 Zr05 O16 83.8(5) . . ?
O010 Zr05 O00X 72.8(6) . . ?
O010 Zr05 O00X 72.8(6) . 6_556 ?
O010 Zr05 C039 155.5(7) . . ?
O010 Zr05 C039 155.5(7) . 6_556 ?
O010 Zr05 C03S 153.6(10) . . ?
O010 Zr05 C03V 147.3(7) . . ?
O010 Zr05 C03V 147.3(7) . 6_556 ?
C039 Zr05 Zr02 165.4(6) 6_556 . ?
C039 Zr05 Zr02 124.3(6) . . ?
C039 Zr05 Zr02 124.3(6) 6_556 6_556 ?
C039 Zr05 Zr02 165.4(6) . 6_556 ?
C039 Zr05 C039 47.8(13) 6_556 . ?
C03S Zr05 Zr02 149.46(16) . . ?
C03S Zr05 Zr02 149.46(16) . 6_556 ?
C03S Zr05 C039 31.4(3) . . ?
C03S Zr05 C039 31.4(3) . 6_556 ?
C03V Zr05 Zr02 133.8(6) . 6_556 ?
C03V Zr05 Zr02 133.8(6) 6_556 . ?
C03V Zr05 Zr02 113.7(5) . . ?
C03V Zr05 Zr02 113.7(5) 6_556 6_556 ?
C03V Zr05 C039 32.3(4) . . ?
C03V Zr05 C039 52.4(6) 6_556 . ?
C03V Zr05 C039 52.4(6) . 6_556 ?
C03V Zr05 C039 32.3(4) 6_556 6_556 ?
C03V Zr05 C03S 56.5(9) . . ?
C03V Zr05 C03S 56.5(9) 6_556 . ?
C03V Zr05 C03V 33.8(5) 6_556 . ?
P1 Ag2 Ag3 100.1(2) . . ?
P1 Ag2 Cl1 150.9(3) . . ?
Cl1 Ag2 Ag3 50.85(19) . . ?
P00C Ag1 Ag1 99.4(2) . 6_556 ?
P00C Ag1 O22 128.9(6) . . ?
P00C Ag1 O23 128.1(7) . . ?
O22 Ag1 Ag1 50.3(4) . 6_556 ?
O22 Ag1 O23 70.5(7) . . ?
O23 Ag1 Ag1 52.8(3) . 6_556 ?
O22 S4 C65 107.5(11) . 6_556 ?
O22 S4 C65 107.5(11) . . ?
C65 S4 C65 92.8(17) 6_556 . ?
C01U P1 Ag2 116.5(7) . . ?
C01U P1 C02M 104.2(12) . . ?
C02M P1 Ag2 111.6(8) . . ?
C01S P1 Ag2 115.7(7) . . ?
C01S P1 C01U 103.2(9) . . ?
C01S P1 C02M 104.2(10) . . ?
C01W P9 Ag3 114.7(7) . . ?
C01W P9 C13 101.9(10) . . ?
C020 P9 Ag3 113.5(9) . . ?
C020 P9 C01W 100.6(11) . . ?
C020 P9 C13 106.2(13) . . ?
C13 P9 Ag3 117.9(8) . . ?
Ag3 Cl1 Ag2 78.05(18) . . ?
C038 P00C Ag1 118.4(9) . . ?
C038 P00C C02N 100.5(12) . . ?
C038 P00C C02Y 100.6(18) . . ?
C02N P00C Ag1 117.6(9) . . ?
C02N P00C C02Y 98.5(12) . . ?
C02Y P00C Ag1 117.7(10) . . ?
F2 P00E F4 89.6(8) . . ?
F2 P00E F02R 88.2(10) . . ?
F3 P00E F2 91.4(10) . . ?
F3 P00E F4 176.7(10) . . ?
F3 P00E F02R 89.3(9) . . ?
F3 P00E F03U 90.9(8) . . ?
F4 P00E F02R 87.5(9) . . ?
F5 P00E F2 90.6(9) . . ?
F5 P00E F3 93.7(9) . . ?
F5 P00E F4 89.5(9) . . ?
F5 P00E F02R 176.8(11) . . ?
F5 P00E F03U 93.0(10) . . ?
F03U P00E F2 175.6(12) . . ?
F03U P00E F4 88.0(10) . . ?
F03U P00E F02R 88.1(9) . . ?
F7 P00F F6 88.1(15) . . ?
F7 P00F F9 174.1(17) . . ?
F7 P00F F16 89.5(14) . . ?
F9 P00F F6 89.3(15) . . ?
F38 P00F F7 91.1(12) . . ?
F38 P00F F6 92.0(16) . . ?
F38 P00F F9 83.7(14) . . ?
F38 P00F F16 173.9(18) . . ?
F38 P00F F100 97.8(16) . . ?
F16 P00F F6 82.0(15) . . ?
F16 P00F F9 95.4(14) . . ?
F100 P00F F7 95.0(17) . . ?
F100 P00F F6 169.6(19) . . ?
F100 P00F F9 88.4(16) . . ?
F100 P00F F16 88.2(17) . . ?
O23 S2 C02J 103.0(13) . . ?
O23 S2 C02J 103.0(13) . 6_556 ?
C02J S2 C02J 107(3) 6_556 . ?
O24 S3 C02T 87(3) . . ?
O24 S3 C03T 114(4) . . ?
C03T S3 C02T 88(2) . . ?
C013 O20 Zr04 134.8(13) . . ?
C50 O16 Zr05 128.1(11) . . ?
C01N N01Q C038 122.3(15) . . ?
C01N N01Q C038 122.3(15) . 6_556 ?
C038 N01Q C038 115(3) 6_556 . ?
N01Q C01N C61 124.0(14) . 6_556 ?
N01Q C01N C61 124.0(14) . . ?
C61 C01N C61 112(3) 6_556 . ?
C01N C61 H61 116.6 . . ?
C62 C61 C01N 127(2) . . ?
C62 C61 H61 116.6 . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C01C 119.5(18) . . ?
C01C C62 H62 120.2 . . ?
C62 C01C C62 114(2) . 6_556 ?
C63 C01C C62 123.2(12) . 6_556 ?
C63 C01C C62 123.2(12) . . ?
O19 C63 C01C 120.1(13) 6_556 . ?
O19 C63 C01C 120.1(13) . . ?
O19 C63 O19 120(3) 6_556 . ?
C63 O19 Zr01 134.4(14) . . ?
P00C C038 H03A 109.3 . . ?
P00C C038 H03B 109.3 . . ?
N01Q C038 P00C 112(2) . . ?
N01Q C038 H03A 109.3 . . ?
N01Q C038 H03B 109.3 . . ?
H03A C038 H03B 108.0 . . ?
C50 O17 Zr02 131.4(13) . . ?
C013 O21 Zr01 132.8(13) . . ?
Ag1 O22 Ag1 79.5(7) . 6_556 ?
S4 O22 Ag1 126.4(8) . . ?
S4 O22 Ag1 126.4(8) . 6_556 ?
C01J O18 Zr02 131.3(15) . . ?
C52 C51 C54 120.0 . . ?
C52 C51 C50 117.8(11) . . ?
C54 C51 C50 122.2(11) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C01Z C53 C52 120.0 . . ?
C01Z C53 H53 120.0 . . ?
C53 C01Z C01O 120.0 . . ?
C53 C01Z N35 123.1(11) . . ?
C01O C01Z N35 116.3(11) . . ?
C01Z C01O H01O 120.0 . . ?
C01Z C01O C54 120.0 . . ?
C54 C01O H01O 120.0 . . ?
C51 C54 H54 120.0 . . ?
C01O C54 C51 120.0 . . ?
C01O C54 H54 120.0 . . ?
Zr01 O00U Zr01 109.4(8) 6_556 . ?
Zr01 O00U Zr04 107.5(6) 6_556 . ?
Zr01 O00U Zr04 107.5(6) . . ?
Zr01 O00U H00U 110.8 6_556 . ?
Zr01 O00U H00U 110.8 . . ?
Zr04 O00U H00U 110.8 . . ?
C01Z N35 C01U 125.4(16) . . ?
C01Z N35 C01W 117.6(16) . . ?
C01U N35 C01W 114.2(16) . . ?
Zr02 O00X Zr05 104.4(8) . . ?
Zr02 O00X H00X 127.8 . . ?
Zr05 O00X H00X 127.8 . . ?
Zr01 O00Y H00Y 128.6 6_556 . ?
Zr04 O00Y Zr01 102.9(5) . 6_556 ?
Zr04 O00Y H00Y 128.6 . . ?
Zr02 O010 Zr02 106.9(6) . 6_556 ?
Zr02 O010 H010 109.7 6_556 . ?
Zr02 O010 H010 109.7 . . ?
Zr05 O010 Zr02 110.4(8) . . ?
Zr05 O010 Zr02 110.4(8) . 6_556 ?
Zr05 O010 H010 109.7 . . ?
O16 C50 C51 114.2(14) . . ?
O17 C50 O16 127.0(18) . . ?
O17 C50 C51 118.2(16) . . ?
O20 C013 O21 122.9(19) . . ?
O20 C013 C59 123.4(17) . . ?
O21 C013 C59 113.1(16) . . ?
Zr02 O014 Zr02 104.5(7) . 6_556 ?
Zr02 O014 H014 127.8 . . ?
Zr02 O014 H014 127.8 6_556 . ?
Zr01 O015 Zr01 101.3(8) 6_556 . ?
Zr01 O015 H015 129.4 6_556 . ?
Zr01 O015 H015 129.4 . . ?
C01V N016 C020 124.1(19) . . ?
C01V N016 C02M 116.6(19) . . ?
C020 N016 C02M 119(2) . . ?
C57 C56 H56 120.0 . . ?
C57 C56 C01V 120.0 . . ?
C01V C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C59 120.0 . . ?
C59 C57 H57 120.0 . . ?
C57 C59 C013 117.4(11) . . ?
C57 C59 C58 120.0 . . ?
C58 C59 C013 122.2(10) . . ?
C59 C58 H58 120.0 . . ?
C59 C58 C01T 120.0 . . ?
C01T C58 H58 120.0 . . ?
C58 C01T H01T 120.0 . . ?
C01V C01T C58 120.0 . . ?
C01V C01T H01T 120.0 . . ?
N016 C01V C56 121.5(12) . . ?
N016 C01V C01T 118.3(12) . . ?
C01T C01V C56 120.0 . . ?
S4 C65 H65A 109.5 . . ?
S4 C65 H65B 109.5 . . ?
S4 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O18 C01J O18 123(3) . 6_556 ?
O18 C01J C01L 118.4(13) 6_556 . ?
O18 C01J C01L 118.4(13) . . ?
C01J C01L C02K 124.3(14) . 6_556 ?
C01J C01L C02K 124.3(14) . . ?
C02K C01L C02K 111(3) . 6_556 ?
C02K C64 H64 117.2 . . ?
C02K C64 C19 126(3) . . ?
C19 C64 H64 117.2 . . ?
Ag1 O23 Ag1 74.4(7) . 6_556 ?
S2 O23 Ag1 128.7(12) . . ?
S2 O23 Ag1 128.7(12) . 6_556 ?
P1 C01U H01A 108.0 . . ?
P1 C01U H01B 108.0 . . ?
N35 C01U P1 117.2(12) . . ?
N35 C01U H01A 108.0 . . ?
N35 C01U H01B 108.0 . . ?
H01A C01U H01B 107.3 . . ?
P9 C01W H01C 107.8 . . ?
P9 C01W H01D 107.8 . . ?
N35 C01W P9 117.8(14) . . ?
N35 C01W H01C 107.8 . . ?
N35 C01W H01D 107.8 . . ?
H01C C01W H01D 107.2 . . ?
P9 C020 H02A 108.3 . . ?
P9 C020 H02B 108.3 . . ?
N016 C020 P9 116(2) . . ?
N016 C020 H02A 108.3 . . ?
N016 C020 H02B 108.3 . . ?
H02A C020 H02B 107.4 . . ?
C02Y N028 C02Y 111(4) 6_556 . ?
C19 N028 C02Y 124.4(19) . . ?
C19 N028 C02Y 124.4(19) . 6_556 ?
S2 C02J H02C 109.5 . . ?
S2 C02J H02D 109.5 . . ?
S2 C02J H02E 109.5 . . ?
H02C C02J H02D 109.5 . . ?
H02C C02J H02E 109.5 . . ?
H02D C02J H02E 109.5 . . ?
C01L C02K H02K 119.0 . . ?
C64 C02K C01L 122(2) . . ?
C64 C02K H02K 119.0 . . ?
P1 C02M H02F 108.7 . . ?
P1 C02M H02G 108.7 . . ?
N016 C02M P1 114.3(15) . . ?
N016 C02M H02F 108.7 . . ?
N016 C02M H02G 108.7 . . ?
H02F C02M H02G 107.6 . . ?
C02X C02N P00C 118.8(14) . . ?
C02X C02N C04A 120.0 . . ?
C04A C02N P00C 121.1(14) . . ?
C02N C02X H02X 120.0 . . ?
C76 C02X C02N 120.0 . . ?
C76 C02X H02X 120.0 . . ?
C02X C76 H76 120.0 . . ?
C03G C76 C02X 120.0 . . ?
C03G C76 H76 120.0 . . ?
C76 C03G H03G 120.0 . . ?
C041 C03G C76 120.0 . . ?
C041 C03G H03G 120.0 . . ?
C03G C041 H041 120.0 . . ?
C03G C041 C04A 120.0 . . ?
C04A C041 H041 120.0 . . ?
C02N C04A H04A 120.0 . . ?
C041 C04A C02N 120.0 . . ?
C041 C04A H04A 120.0 . . ?
C03E C02O H02O 120.0 . . ?
C03E C02O C02F 120.0 . . ?
C02F C02O H02O 120.0 . . ?
C02O C03E H03E 120.0 . . ?
C02O C03E C03Y 120.0 . . ?
C03Y C03E H03E 120.0 . . ?
C03E C03Y H03Y 120.0 . . ?
C03K C03Y C03E 120.0 . . ?
C03K C03Y H03Y 120.0 . . ?
C03Y C03K H03K 120.0 . . ?
C03Y C03K C01S 120.0 . . ?
C01S C03K H03K 120.0 . . ?
C03K C01S P1 117.8(10) . . ?
C02F C01S P1 122.1(10) . . ?
C02F C01S C03K 120.0 . . ?
C02O C02F H02H 120.0 . . ?
C01S C02F C02O 120.0 . . ?
C01S C02F H02H 120.0 . . ?
S3 C02T H02I 109.5 . . ?
S3 C02T H02J 109.5 . . ?
S3 C02T H02L 109.5 . . ?
H02M C02T H02N 109.5 . . ?
H02M C02T H02P 109.5 . . ?
H02N C02T H02P 109.5 . . ?
H02I C02T H02J 109.5 . . ?
H02I C02T H02L 109.5 . . ?
H02J C02T H02L 109.5 . . ?
S3A C02T H02M 109.5 . . ?
S3A C02T H02N 109.5 . . ?
S3A C02T H02P 109.5 . . ?
P00C C02Y H02Q 109.6 . . ?
P00C C02Y H02R 109.6 . . ?
N028 C02Y P00C 110(2) . . ?
N028 C02Y H02Q 109.6 . . ?
N028 C02Y H02R 109.6 . . ?
H02Q C02Y H02R 108.1 . . ?
Zr01 C030 H030 117.6 . . ?
C046 C030 Zr01 78.8(7) . . ?
C046 C030 H030 126.0 . . ?
C046 C030 C02C 108.0 . . ?
C02C C030 Zr01 69.4(6) . . ?
C02C C030 H030 126.0 . . ?
Zr01 C046 H046 122.7 . . ?
C030 C046 Zr01 69.4(7) . . ?
C030 C046 H046 126.0 . . ?
C030 C046 C60 108.0 . . ?
C60 C046 Zr01 73.5(7) . . ?
C60 C046 H046 126.0 . . ?
Zr01 C60 H60 121.8 . . ?
C046 C60 Zr01 75.2(6) . . ?
C046 C60 H60 126.0 . . ?
C026 C60 Zr01 68.6(6) . . ?
C026 C60 C046 108.0 . . ?
C026 C60 H60 126.0 . . ?
Zr01 C026 H026 116.1 . . ?
C60 C026 Zr01 79.3(6) . . ?
C60 C026 H026 126.0 . . ?
C02C C026 Zr01 70.7(7) . . ?
C02C C026 C60 108.0 . . ?
C02C C026 H026 126.0 . . ?
Zr01 C02C H02S 113.4 . . ?
C030 C02C Zr01 77.3(6) . . ?
C030 C02C C026 108.0 . . ?
C030 C02C H02S 126.0 . . ?
C026 C02C Zr01 75.7(7) . . ?
C026 C02C H02S 126.0 . . ?
Zr05 C039 H039 122.6 . . ?
C03S C039 Zr05 71.0(18) . . ?
C03S C039 H039 122.6 . . ?
C03S C039 C03V 114(3) . . ?
C03V C039 Zr05 67.8(13) . . ?
C03V C039 H039 122.6 . . ?
Zr02 C03J H03J 121.2 . . ?
C01X C03J Zr02 71.8(6) . . ?
C01X C03J H03J 126.0 . . ?
C01X C03J C027 108.0 . . ?
C027 C03J Zr02 72.7(6) . . ?
C027 C03J H03J 126.0 . . ?
Zr02 C01X H01X 118.7 . . ?
C03J C01X Zr02 76.5(6) . . ?
C03J C01X H01X 126.0 . . ?
C03J C01X C02P 108.0 . . ?
C02P C01X Zr02 70.7(7) . . ?
C02P C01X H01X 126.0 . . ?
Zr02 C02P H02T 115.5 . . ?
C01X C02P Zr02 76.7(7) . . ?
C01X C02P H02T 126.0 . . ?
C03B C02P Zr02 74.0(6) . . ?
C03B C02P C01X 108.0 . . ?
C03B C02P H02T 126.0 . . ?
Zr02 C03B H03C 116.1 . . ?
C02P C03B Zr02 72.9(6) . . ?
C02P C03B H03C 126.0 . . ?
C02P C03B C027 108.0 . . ?
C027 C03B Zr02 77.1(6) . . ?
C027 C03B H03C 126.0 . . ?
Zr02 C027 H027 119.7 . . ?
C03J C027 Zr02 75.6(6) . . ?
C03J C027 C03B 108.0 . . ?
C03J C027 H027 126.0 . . ?
C03B C027 Zr02 70.5(6) . . ?
C03B C027 H027 126.0 . . ?
Zr04 C03N H03N 128.3 . . ?
C49 C03N Zr04 66.6(19) . . ?
C49 C03N Zr04 66.6(19) 6_556 . ?
C49 C03N H03N 129.8 . . ?
C49 C03N H03N 129.8 6_556 . ?
C49 C03N C49 100(3) . 6_556 ?
Zr05 C03S H03S 128.0 . . ?
C039 C03S Zr05 77.6(18) 6_556 . ?
C039 C03S Zr05 77.6(18) . . ?
C039 C03S C039 99(4) 6_556 . ?
C039 C03S H03S 128.0 . . ?
C039 C03S H03S 128.0 6_556 . ?
S3 C03T H03D 109.5 . . ?
S3 C03T H03F 109.5 . . ?
S3 C03T H03H 109.5 . . ?
H03I C03T H03L 109.5 . . ?
H03I C03T H03M 109.5 . . ?
H03L C03T H03M 109.5 . . ?
H03D C03T H03F 109.5 . . ?
H03D C03T H03H 109.5 . . ?
H03F C03T H03H 109.5 . . ?
S3A C03T H03I 109.5 . . ?
S3A C03T H03L 109.5 . . ?
S3A C03T H03M 109.5 . . ?
Zr05 C03V H03V 126.6 . . ?
C039 C03V Zr05 79.9(14) . . ?
C039 C03V C03V 104.0(13) . 6_556 ?
C039 C03V H03V 126.6 . . ?
C03V C03V Zr05 73.1(3) 6_556 . ?
C03V C03V H03V 126.6 6_556 . ?
C11 C13 P9 109.2(14) . . ?
C11 C13 C12 120.0 . . ?
C12 C13 P9 130.7(14) . . ?
C13 C11 H11 120.0 . . ?
C14 C11 C13 120.0 . . ?
C14 C11 H11 120.0 . . ?
C11 C14 H14 120.0 . . ?
C11 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C12 C16 C15 120.0 . . ?
C12 C16 H16 120.0 . . ?
C13 C12 H12 120.0 . . ?
C16 C12 C13 120.0 . . ?
C16 C12 H12 120.0 . . ?
Zr04 C26 H26 120.4 . . ?
C26 C26 Zr04 74.5(3) 6_556 . ?
C26 C26 H26 127.4 6_556 . ?
C49 C26 Zr04 69.6(17) . . ?
C49 C26 C26 105.1(11) . 6_556 ?
C49 C26 H26 127.4 . . ?
Zr04 C49 H49 106.5 . . ?
C03N C49 Zr04 83(2) . . ?
C03N C49 H49 123.3 . . ?
C26 C49 Zr04 79.1(18) . . ?
C26 C49 C03N 113(2) . . ?
C26 C49 H49 123.3 . . ?
C64 C19 C64 113(4) . 6_556 ?
N028 C19 C64 123.0(18) . 6_556 ?
N028 C19 C64 123.0(18) . . ?
C03T S3A C02T 106(3) . . ?
C03T S3A O24A 129(5) . . ?
O24A S3A C02T 118(3) . . ?
S3A O24A Ag3 157(4) . . ?
F1 P3 F1 80(3) 6_556 . ?
F1 P3 F40 82(3) . . ?
F1 P3 F40 82(3) 6_556 . ?
F1 P3 F15 91(3) 6_556 . ?
F1 P3 F15 91(3) . . ?
F8 P3 F1 172(3) . 6_556 ?
F8 P3 F1 92(2) . . ?
F8 P3 F1 172(3) 6_556 . ?
F8 P3 F1 92(2) 6_556 6_556 ?
F8 P3 F8 96(3) . 6_556 ?
F8 P3 F40 94(3) . . ?
F8 P3 F40 94(3) 6_556 . ?
F8 P3 F15 91(3) 6_556 . ?
F8 P3 F15 91(3) . . ?
F40 P3 F15 172(3) . . ?
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
Zr01 Zr01 3.340(4) 6_556 ?
Zr01 Zr04 3.349(4) . ?
Zr01 O19 2.133(14) . ?
Zr01 O21 2.201(13) . ?
Zr01 O00U 2.047(10) . ?
Zr01 O00Y 2.162(14) 6_556 ?
Zr01 O015 2.159(12) . ?
Zr01 C030 2.526(18) . ?
Zr01 C046 2.648(16) . ?
Zr01 C60 2.626(17) . ?
Zr01 C026 2.489(16) . ?
Zr01 C02C 2.425(17) . ?
Zr02 Zr02 3.326(4) 6_556 ?
Zr02 Zr05 3.329(3) . ?
Zr02 O17 2.194(14) . ?
Zr02 O18 2.179(17) . ?
Zr02 O00X 2.10(2) . ?
Zr02 O010 2.070(9) . ?
Zr02 O014 2.104(11) . ?
Zr02 C03J 2.623(16) . ?
Zr02 C01X 2.562(15) . ?
Zr02 C02P 2.485(16) . ?
Zr02 C03B 2.500(16) . ?
Zr02 C027 2.586(15) . ?
Ag3 Ag2 3.052(4) . ?
Ag3 P9 2.355(6) . ?
Ag3 Cl1 2.419(8) . ?
Ag3 O24A 2.60(5) . ?
Zr04 O20 2.161(13) 6_556 ?
Zr04 O20 2.161(13) . ?
Zr04 O00U 2.106(19) . ?
Zr04 O00Y 2.120(13) 6_556 ?
Zr04 O00Y 2.120(13) . ?
Zr04 C03N 2.69(4) . ?
Zr04 C26 2.61(3) 6_556 ?
Zr04 C26 2.61(3) . ?
Zr04 C49 2.49(3) 6_556 ?
Zr04 C49 2.49(3) . ?
Zr05 O16 2.196(13) . ?
Zr05 O16 2.196(13) 6_556 ?
Zr05 O00X 2.116(14) 6_556 ?
Zr05 O00X 2.116(14) . ?
Zr05 O010 1.98(2) . ?
Zr05 C039 2.61(3) . ?
Zr05 C039 2.61(3) 6_556 ?
Zr05 C03S 2.53(3) . ?
Zr05 C03V 2.455(18) . ?
Zr05 C03V 2.455(18) 6_556 ?
Ag2 P1 2.366(6) . ?
Ag2 Cl1 2.428(6) . ?
Ag1 Ag1 3.099(5) 6_556 ?
Ag1 P00C 2.353(8) . ?
Ag1 O22 2.423(18) . ?
Ag1 O23 2.56(2) . ?
S4 O22 1.46(2) . ?
S4 C65 1.81(3) 6_556 ?
S4 C65 1.81(3) . ?
P1 C01U 1.77(2) . ?
P1 C02M 1.90(2) . ?
P1 C01S 1.766(13) . ?
P9 C01W 1.87(2) . ?
P9 C020 1.80(3) . ?
P9 C13 1.874(18) . ?
P00C C038 1.81(3) . ?
P00C C02N 1.879(18) . ?
P00C C02Y 1.95(3) . ?
P00E F2 1.599(17) . ?
P00E F3 1.556(16) . ?
P00E F4 1.628(17) . ?
P00E F5 1.553(16) . ?
P00E F02R 1.644(17) . ?
P00E F03U 1.584(17) . ?
P00F F7 1.548(18) . ?
P00F F6 1.65(2) . ?
P00F F9 1.62(2) . ?
P00F F38 1.54(2) . ?
P00F F16 1.60(2) . ?
P00F F100 1.54(2) . ?
S2 O23 1.47(3) . ?
S2 C02J 1.70(3) . ?
S2 C02J 1.70(3) 6_556 ?
S3 C02T 1.806(19) . ?
S3 O24 1.61(8) . ?
S3 C03T 1.786(19) . ?
O20 C013 1.20(2) . ?
O16 C50 1.34(2) . ?
N01Q C01N 1.33(4) . ?
N01Q C038 1.54(3) . ?
N01Q C038 1.54(3) 6_556 ?
C01N C61 1.39(3) . ?
C01N C61 1.39(3) 6_556 ?
C61 H61 0.9500 . ?
C61 C62 1.30(3) . ?
C62 H62 0.9500 . ?
C62 C01C 1.47(2) . ?
C01C C63 1.43(3) . ?
C63 O19 1.324(18) . ?
C63 O19 1.324(18) 6_556 ?
C038 H03A 0.9900 . ?
C038 H03B 0.9900 . ?
O17 C50 1.26(2) . ?
O21 C013 1.27(2) . ?
O18 C01J 1.328(18) . ?
C51 C52 1.3900 . ?
C51 C54 1.3900 . ?
C51 C50 1.48(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C01Z 1.3900 . ?
C01Z C01O 1.3900 . ?
C01Z N35 1.389(19) . ?
C01O H01O 0.9500 . ?
C01O C54 1.3900 . ?
C54 H54 0.9500 . ?
O00U H00U 1.0000 . ?
N35 C01U 1.49(3) . ?
N35 C01W 1.50(3) . ?
O00X H00X 0.9500 . ?
O00Y H00Y 0.9500 . ?
O010 H010 1.0000 . ?
C013 C59 1.50(2) . ?
O014 H014 0.9500 . ?
O015 H015 0.9500 . ?
N016 C01V 1.387(19) . ?
N016 C020 1.42(3) . ?
N016 C02M 1.50(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C56 C01V 1.3900 . ?
C57 H57 0.9500 . ?
C57 C59 1.3900 . ?
C59 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C01T 1.3900 . ?
C01T H01T 0.9500 . ?
C01T C01V 1.3900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C01J C01L 1.42(3) . ?
C01L C02K 1.46(2) 6_556 ?
C01L C02K 1.46(2) . ?
C64 H64 0.9500 . ?
C64 C02K 1.30(3) . ?
C64 C19 1.38(3) . ?
C01U H01A 0.9900 . ?
C01U H01B 0.9900 . ?
C01W H01C 0.9900 . ?
C01W H01D 0.9900 . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
N028 C02Y 1.52(3) . ?
N028 C02Y 1.52(3) 6_556 ?
N028 C19 1.32(4) . ?
C02J H02C 0.9800 . ?
C02J H02D 0.9800 . ?
C02J H02E 0.9800 . ?
C02K H02K 0.9500 . ?
C02M H02F 0.9900 . ?
C02M H02G 0.9900 . ?
C02N C02X 1.3900 . ?
C02N C04A 1.3900 . ?
C02X H02X 0.9500 . ?
C02X C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C03G 1.3900 . ?
C03G H03G 0.9500 . ?
C03G C041 1.3900 . ?
C041 H041 0.9500 . ?
C041 C04A 1.3900 . ?
C04A H04A 0.9500 . ?
C02O H02O 0.9500 . ?
C02O C03E 1.3900 . ?
C02O C02F 1.3900 . ?
C03E H03E 0.9500 . ?
C03E C03Y 1.3900 . ?
C03Y H03Y 0.9500 . ?
C03Y C03K 1.3900 . ?
C03K H03K 0.9500 . ?
C03K C01S 1.3900 . ?
C01S C02F 1.3900 . ?
C02F H02H 0.9500 . ?
C02T H02M 0.9800 . ?
C02T H02N 0.9800 . ?
C02T H02P 0.9800 . ?
C02T H02I 0.9800 . ?
C02T H02J 0.9800 . ?
C02T H02L 0.9800 . ?
C02T S3A 1.66(6) . ?
C02Y H02Q 0.9900 . ?
C02Y H02R 0.9900 . ?
C030 H030 0.9500 . ?
C030 C046 1.4200 . ?
C030 C02C 1.4200 . ?
C046 H046 0.9500 . ?
C046 C60 1.4200 . ?
C60 H60 0.9500 . ?
C60 C026 1.4200 . ?
C026 H026 0.9500 . ?
C026 C02C 1.4200 . ?
C02C H02S 0.9500 . ?
C039 H039 1.0000 . ?
C039 C03S 1.393(12) . ?
C039 C03V 1.417(12) . ?
C03J H03J 0.9500 . ?
C03J C01X 1.4200 . ?
C03J C027 1.4200 . ?
C01X H01X 0.9500 . ?
C01X C02P 1.4200 . ?
C02P H02T 0.9500 . ?
C02P C03B 1.4200 . ?
C03B H03C 0.9500 . ?
C03B C027 1.4200 . ?
C027 H027 0.9500 . ?
C03N H03N 0.9500 . ?
C03N C49 1.379(18) . ?
C03N C49 1.379(18) 6_556 ?
C03S H03S 1.0000 . ?
C03T H03I 0.9800 . ?
C03T H03L 0.9800 . ?
C03T H03M 0.9800 . ?
C03T H03D 0.9800 . ?
C03T H03F 0.9800 . ?
C03T H03H 0.9800 . ?
C03T S3A 1.45(6) . ?
C03V C03V 1.43(2) 6_556 ?
C03V H03V 1.0000 . ?
C13 C11 1.3900 . ?
C13 C12 1.3900 . ?
C11 H11 0.9500 . ?
C11 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C12 1.3900 . ?
C12 H12 0.9500 . ?
C26 C26 1.397(19) 6_556 ?
C26 H26 0.9500 . ?
C26 C49 1.378(19) . ?
C49 H49 0.9500 . ?
S3A O24A 1.61(7) . ?
P3 F1 1.595(14) . ?
P3 F1 1.595(14) 6_556 ?
P3 F8 1.593(14) 6_556 ?
P3 F8 1.593(14) . ?
P3 F40 1.61(2) . ?
P3 F15 1.61(2) . ?
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
Zr01 O21 C013 O20 9(3) . . . . ?
Zr01 O21 C013 C59 180.0(11) . . . . ?
Zr01 C030 C046 C60 -63.9(6) . . . . ?
Zr01 C030 C02C C026 70.2(7) . . . . ?
Zr01 C046 C60 C026 -61.2(6) . . . . ?
Zr01 C60 C026 C02C -65.5(7) . . . . ?
Zr01 C026 C02C C030 -71.3(6) . . . . ?
Zr02 O17 C50 O16 0(3) . . . . ?
Zr02 O17 C50 C51 -170.1(11) . . . . ?
Zr02 O18 C01J O18 9(4) . . . 6_556 ?
Zr02 O18 C01J C01L -170.3(15) . . . . ?
Zr02 C03J C01X C02P -64.2(6) . . . . ?
Zr02 C03J C027 C03B 63.5(6) . . . . ?
Zr02 C01X C02P C03B -68.0(6) . . . . ?
Zr02 C02P C03B C027 -69.8(7) . . . . ?
Zr02 C03B C027 C03J -66.9(6) . . . . ?
Ag3 P9 C01W N35 32.6(18) . . . . ?
Ag3 P9 C020 N016 -24(2) . . . . ?
Ag3 P9 C13 C11 32.8(13) . . . . ?
Ag3 P9 C13 C12 -150.8(10) . . . . ?
Zr04 O20 C013 O21 -11(3) . . . . ?
Zr04 O20 C013 C59 178.8(11) . . . . ?
Zr04 C03N C49 C26 75(2) . . . . ?
Zr04 C26 C49 C03N -77(3) . . . . ?
Zr05 O16 C50 O17 3(3) . . . . ?
Zr05 O16 C50 C51 173.8(10) . . . . ?
Zr05 C039 C03S C039 -75(2) . . . 6_556 ?
Zr05 C039 C03V C03V 69.6(5) . . . 6_556 ?
Ag2 P1 C01U N35 -24.2(18) . . . . ?
Ag2 P1 C02M N016 42(2) . . . . ?
Ag2 P1 C01S C03K 18.5(13) . . . . ?
Ag2 P1 C01S C02F -163.4(8) . . . . ?
Ag1 P00C C038 N01Q -32(3) . . . . ?
Ag1 P00C C02N C02X -10.2(17) . . . . ?
Ag1 P00C C02N C04A 173.1(12) . . . . ?
P1 C01S C02F C02O -178.1(15) . . . . ?
P9 C13 C11 C14 176.8(14) . . . . ?
P9 C13 C12 C16 -176.0(17) . . . . ?
P00C C02N C02X C76 -176.8(14) . . . . ?
P00C C02N C04A C041 176.7(14) . . . . ?
O20 C013 C59 C57 -2(2) . . . . ?
O20 C013 C59 C58 170.1(15) . . . . ?
N01Q C01N C61 C62 -171(3) . . . . ?
C01N N01Q C038 P00C 85(4) . . . . ?
C01N C61 C62 C01C -12(4) . . . . ?
C61 C01N C61 C62 14(6) 6_556 . . . ?
C61 C62 C01C C62 8(4) . . . 6_556 ?
C61 C62 C01C C63 -176(3) . . . . ?
C62 C01C C63 O19 177(2) 6_556 . . . ?
C62 C01C C63 O19 -1(4) 6_556 . . 6_556 ?
C62 C01C C63 O19 -177(2) . . . 6_556 ?
C62 C01C C63 O19 1(4) . . . . ?
C01C C63 O19 Zr01 178.3(15) . . . . ?
O19 C63 O19 Zr01 -3(4) 6_556 . . . ?
C038 P00C C02N C02X 119.8(18) . . . . ?
C038 P00C C02N C04A -56.9(17) . . . . ?
C038 N01Q C01N C61 3(6) 6_556 . . . ?
C038 N01Q C01N C61 -177(3) . . . . ?
C038 N01Q C01N C61 177(3) 6_556 . . 6_556 ?
C038 N01Q C01N C61 -3(6) . . . 6_556 ?
C038 N01Q C038 P00C -95(3) 6_556 . . . ?
O21 C013 C59 C57 -173.0(13) . . . . ?
O21 C013 C59 C58 -1(2) . . . . ?
O18 C01J C01L C02K -179(2) . . . . ?
O18 C01J C01L C02K 1(4) 6_556 . . . ?
O18 C01J C01L C02K 179(2) 6_556 . . 6_556 ?
O18 C01J C01L C02K -1(4) . . . 6_556 ?
C51 C52 C53 C01Z 0.0 . . . . ?
C52 C51 C54 C01O 0.0 . . . . ?
C52 C51 C50 O16 174.3(12) . . . . ?
C52 C51 C50 O17 -14(2) . . . . ?
C52 C53 C01Z C01O 0.0 . . . . ?
C52 C53 C01Z N35 -170.7(14) . . . . ?
C53 C01Z C01O C54 0.0 . . . . ?
C53 C01Z N35 C01U -171.4(13) . . . . ?
C53 C01Z N35 C01W -11(2) . . . . ?
C01Z C01O C54 C51 0.0 . . . . ?
C01Z N35 C01U P1 66(2) . . . . ?
C01Z N35 C01W P9 -77(2) . . . . ?
C01O C01Z N35 C01U 18(2) . . . . ?
C01O C01Z N35 C01W 177.6(13) . . . . ?
C54 C51 C52 C53 0.0 . . . . ?
C54 C51 C50 O16 -6(2) . . . . ?
C54 C51 C50 O17 165.9(14) . . . . ?
N35 C01Z C01O C54 171.3(13) . . . . ?
C50 C51 C52 C53 179.9(13) . . . . ?
C50 C51 C54 C01O -179.9(14) . . . . ?
C013 C59 C58 C01T -172.1(15) . . . . ?
C56 C57 C59 C013 172.5(14) . . . . ?
C56 C57 C59 C58 0.0 . . . . ?
C57 C56 C01V N016 -175.3(14) . . . . ?
C57 C56 C01V C01T 0.0 . . . . ?
C57 C59 C58 C01T 0.0 . . . . ?
C59 C58 C01T C01V 0.0 . . . . ?
C58 C01T C01V N016 175.4(14) . . . . ?
C58 C01T C01V C56 0.0 . . . . ?
C01V N016 C020 P9 75(2) . . . . ?
C01V N016 C02M P1 -91(2) . . . . ?
C01V C56 C57 C59 0.0 . . . . ?
C65 S4 O22 Ag1 77.9(16) . . . . ?
C65 S4 O22 Ag1 176.8(13) 6_556 . . . ?
C65 S4 O22 Ag1 -77.9(16) 6_556 . . 6_556 ?
C65 S4 O22 Ag1 -176.8(13) . . . 6_556 ?
C01J C01L C02K C64 179(2) . . . . ?
C01U P1 C02M N016 -84.3(19) . . . . ?
C01U P1 C01S C03K 147.0(12) . . . . ?
C01U P1 C01S C02F -34.9(13) . . . . ?
C01U N35 C01W P9 85.6(18) . . . . ?
C01W P9 C020 N016 99.1(19) . . . . ?
C01W P9 C13 C11 -93.7(13) . . . . ?
C01W P9 C13 C12 82.7(15) . . . . ?
C01W N35 C01U P1 -94.4(18) . . . . ?
C020 P9 C01W N35 -89.6(19) . . . . ?
C020 P9 C13 C11 161.4(13) . . . . ?
C020 P9 C13 C12 -22.2(16) . . . . ?
C020 N016 C01V C56 -173.2(18) . . . . ?
C020 N016 C01V C01T 11(2) . . . . ?
C020 N016 C02M P1 84(2) . . . . ?
C02J S2 O23 Ag1 -74(2) 6_556 . . . ?
C02J S2 O23 Ag1 74(2) . . . 6_556 ?
C02J S2 O23 Ag1 -175.2(16) 6_556 . . 6_556 ?
C02J S2 O23 Ag1 175.2(16) . . . . ?
C02K C01L C02K C64 1(4) 6_556 . . . ?
C02K C64 C19 C64 -2(5) . . . 6_556 ?
C02K C64 C19 N028 -172(3) . . . . ?
C02M P1 C01U N35 99.2(16) . . . . ?
C02M P1 C01S C03K -104.5(14) . . . . ?
C02M P1 C01S C02F 73.7(14) . . . . ?
C02M N016 C01V C56 1(2) . . . . ?
C02M N016 C01V C01T -174.3(13) . . . . ?
C02M N016 C020 P9 -100(2) . . . . ?
C02N P00C C038 N01Q -161(2) . . . . ?
C02N C02X C76 C03G 0.0 . . . . ?
C02X C02N C04A C041 0.0 . . . . ?
C02X C76 C03G C041 0.0 . . . . ?
C76 C03G C041 C04A 0.0 . . . . ?
C03G C041 C04A C02N 0.0 . . . . ?
C04A C02N C02X C76 0.0 . . . . ?
C02O C03E C03Y C03K 0.0 . . . . ?
C03E C02O C02F C01S 0.0 . . . . ?
C03E C03Y C03K C01S 0.0 . . . . ?
C03Y C03K C01S P1 178.2(14) . . . . ?
C03Y C03K C01S C02F 0.0 . . . . ?
C03K C01S C02F C02O 0.0 . . . . ?
C01S P1 C01U N35 -152.1(15) . . . . ?
C01S P1 C02M N016 167.8(18) . . . . ?
C02F C02O C03E C03Y 0.0 . . . . ?
C02T S3A O24A Ag3 105(8) . . . . ?
C02Y P00C C038 N01Q 98(2) . . . . ?
C02Y P00C C02N C02X -137.7(18) . . . . ?
C02Y P00C C02N C04A 45.6(18) . . . . ?
C02Y N028 C02Y P00C 97(3) 6_556 . . . ?
C02Y N028 C19 C64 -5(6) . . . . ?
C02Y N028 C19 C64 -175(3) . . . 6_556 ?
C02Y N028 C19 C64 5(6) 6_556 . . 6_556 ?
C02Y N028 C19 C64 175(3) 6_556 . . . ?
C030 C046 C60 Zr01 61.2(6) . . . . ?
C030 C046 C60 C026 0.0 . . . . ?
C046 C030 C02C Zr01 -70.2(7) . . . . ?
C046 C030 C02C C026 0.0 . . . . ?
C046 C60 C026 Zr01 65.5(7) . . . . ?
C046 C60 C026 C02C 0.0 . . . . ?
C60 C026 C02C Zr01 71.3(6) . . . . ?
C60 C026 C02C C030 0.0 . . . . ?
C02C C030 C046 Zr01 63.9(6) . . . . ?
C02C C030 C046 C60 0.0 . . . . ?
C03J C01X C02P Zr02 68.0(6) . . . . ?
C03J C01X C02P C03B 0.0 . . . . ?
C01X C03J C027 Zr02 -63.5(6) . . . . ?
C01X C03J C027 C03B 0.0 . . . . ?
C01X C02P C03B Zr02 69.8(7) . . . . ?
C01X C02P C03B C027 0.0 . . . . ?
C02P C03B C027 Zr02 66.9(6) . . . . ?
C02P C03B C027 C03J 0.0 . . . . ?
C027 C03J C01X Zr02 64.2(6) . . . . ?
C027 C03J C01X C02P 0.0 . . . . ?
C03S C039 C03V Zr05 -55(2) . . . . ?
C03S C039 C03V C03V 14(3) . . . 6_556 ?
C03T S3A O24A Ag3 -107(10) . . . . ?
C03V C039 C03S Zr05 54(2) . . . . ?
C03V C039 C03S C039 -22(4) . . . 6_556 ?
C13 P9 C01W N35 161.2(16) . . . . ?
C13 P9 C020 N016 -155.1(17) . . . . ?
C13 C11 C14 C15 0.0 . . . . ?
C11 C13 C12 C16 0.0 . . . . ?
C11 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C12 0.0 . . . . ?
C15 C16 C12 C13 0.0 . . . . ?
C12 C13 C11 C14 0.0 . . . . ?
C26 C26 C49 Zr04 66.7(7) 6_556 . . . ?
C26 C26 C49 C03N -11(3) 6_556 . . . ?
C49 C03N C49 Zr04 -59(3) 6_556 . . . ?
C49 C03N C49 C26 16(5) 6_556 . . . ?
C19 C64 C02K C01L 1(4) . . . . ?
C19 N028 C02Y P00C -84(4) . . . . ?
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 -0.134 -0.574 -0.042 8899.5 5296.9 '124 C2H6SO'
