# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

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

data_NUT-102
_database_code_depnum_ccdc_archive 'CCDC 2261675'
loop_
_audit_author_name
_audit_author_address
'Yao Jiang'
;Nanjing Tech University
China
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2023-11-26 downloaded from the CCDC.
;
_audit_creation_date             2022-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6394)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H52 N6 O20 Zr6, 2(Cl)'
_chemical_formula_sum            'C72 H52 Cl2 N6 O20 Zr6'
_chemical_formula_weight         1939.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   45.169(3)
_cell_length_b                   14.4416(4)
_cell_length_c                   23.9491(19)
_cell_angle_alpha                90
_cell_angle_beta                 132.928(14)
_cell_angle_gamma                90
_cell_volume                     11439(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8860
_cell_measurement_temperature    296.15(10)
_cell_measurement_theta_max      29.5510
_cell_measurement_theta_min      1.9480
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1573
_diffrn_reflns_av_unetI/netI     0.1123
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39149
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.915
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.26 182.26   0.50    5.00    --   28.00  73.74 -25.74  360
  2  ω      2.26 132.76   0.50    5.00    --   28.00  73.74  64.26  261
  3  ω      2.26  71.26   0.50    5.00    --   28.00  73.74 154.26  138
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5298
_reflns_number_total             10065
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.469
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10065
_refine_ls_number_restraints     1042
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.1041
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2917
_refine_ls_wR_factor_ref         0.3234
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N39-C44
 1.45 with sigma of 0.02
 N94-N39
 1.1 with sigma of 0.02
 N94-C63
 1.45 with sigma of 0.02
 N98-C12 = N53-C27
 1.45 with sigma of 0.02
 N53-N98
 1.1 with sigma of 0.02
 C89-C75 \\sim C102-C89 \\sim C102-C93 \\sim C100-C93 \\sim C100-C75 \\sim
C80-C83 \\sim C80-C78 \\sim C70-
 C62 \\sim C57-C78 \\sim C74-C57 \\sim C83-C74 \\sim C3-C13 \\sim C61-C13 \\sim
C73-C61 \\sim C92-C73 \\sim C92-
 C3
 with sigma of 0.01
 N39-C44 \\sim N84-C56 \\sim N98-C12
 with sigma of 0.01
 N87-C97 \\sim N94-C63 \\sim N53-C27
 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C63 \\sim C76 \\sim C31 \\sim C21 \\sim C11 \\sim N39 \\sim N94 \\sim C51:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N84 \\sim C88 \\sim C97 \\sim C15 \\sim C17 \\sim C101 \\sim C85 \\sim N87:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N98 \\sim N53 \\sim C7 \\sim C9 \\sim C2 \\sim C27 \\sim C99 \\sim C79: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C63 \\sim C76 \\sim C31 \\sim C21 \\sim C51 \\sim C11 \\sim N39 \\sim N94:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C62 \\sim C44 \\sim C4 \\sim C26 \\sim C36 \\sim C52: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C63) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(N39) \\sim Ueq,
Uanis(N94) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N98) \\sim Ueq, Uanis(N53) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C99) \\sim Ueq,
Uanis(C79) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N84) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C85) \\sim Ueq,
Uanis(N87) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C63, C76, N39, N94, C31, C11, C21, C51
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C62, C44, C4, C26, C36, C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(N98)=Sof(N53)=Sof(C27)=Sof(C2)=Sof(H2)=Sof(C9)=Sof(H9)=Sof(C7)=Sof(H7)=
 Sof(C79)=Sof(H79)=Sof(C99)=Sof(H99)=1-FVAR(1)
 Sof(N84)=Sof(C97)=Sof(C88)=Sof(H88)=Sof(C85)=Sof(H85)=Sof(C101)=Sof(H101)=
 Sof(C17)=Sof(H17)=Sof(C15)=Sof(H15)=Sof(N87)=FVAR(1)
 Fixed Sof: C36(0.5) C26(0.5) H26(0.5) C4(0.5) H4(0.5) C62(0.5) C44(0.5)
 C52(0.5) H52(0.5) C63(0.5) C76(0.5) H76(0.5) C31(0.5) H31(0.5) C21(0.5)
 H21(0.5) C51(0.5) H51(0.5) C11(0.5) H11(0.5) N39(0.5) N94(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C4(H4), C52(H52), C8(H8), C6(H6), C78(H78), C57(H57), C75(H75),
 C74(H74), C83(H83), C13(H13), C89(H89), C80(H80), C3(H3), C61(H61), C73(H73),
 C93(H93), C100(H100), C102(H102), C88(H88), C85(H85), C101(H101), C17(H17),
 C15(H15), C92(H92), C76(H76), C31(H31), C21(H21), C51(H51), C11(H11), C2(H2),
 C9(H9), C7(H7), C79(H79), C99(H99)
7.b Fitted hexagon refined as free rotating group:
 C36(C26,C4,C62,C44,C52), C46(C8,C56,C66,C6,C12), C97(C88,C85,C101,C17,C15),
 C63(C76,C31,C21,C51,C11), C27(C2,C9,C7,C79,C99)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr28 Zr 0.66164(3) 0.75500(6) 0.93815(5) 0.0468(3) Uani 1 1 d . U . . .
Zr30 Zr 0.62139(3) 0.75276(7) 0.75820(6) 0.0594(3) Uani 1 1 d . U . . .
Zr32 Zr 0.64157(3) 0.55316(7) 0.84896(6) 0.0602(4) Uani 1 1 d . U . . .
Cl18 Cl 0.73103(8) 0.95372(19) 0.90750(17) 0.0761(8) Uani 1 1 d . . . . .
O60 O 0.62051(17) 0.6867(3) 0.8343(3) 0.0410(12) Uani 1 1 d . U . . .
O20 O 0.5822(2) 0.8465(4) 0.7566(4) 0.0610(16) Uani 1 1 d . U . . .
O50 O 0.6078(2) 0.8486(4) 0.8744(4) 0.0528(14) Uani 1 1 d . U . . .
O14 O 0.37322(19) 0.6748(4) 0.5449(3) 0.0512(15) Uani 1 1 d . U . . .
O22 O 0.68935(18) 0.6275(4) 0.9523(4) 0.0531(14) Uani 1 1 d . U . . .
O24 O 0.5653(2) 0.6737(5) 0.6793(4) 0.0651(16) Uani 1 1 d . U . . .
O64 O 0.38620(19) 0.5402(4) 0.6027(4) 0.0561(16) Uani 1 1 d . U . . .
O38 O 0.66994(19) 0.8084(4) 0.8672(4) 0.0570(15) Uani 1 1 d . U . . .
O34 O 0.5785(2) 0.5396(4) 0.7415(4) 0.0635(16) Uani 1 1 d . U . . .
O40 O 0.6512(2) 0.6253(5) 0.7843(4) 0.0707(17) Uani 1 1 d . U . . .
C36 C 0.4633(3) 0.8731(9) 0.7248(7) 0.049(3) Uani 0.5 1 d G U P A -1
C26 C 0.4963(3) 0.8492(8) 0.8001(7) 0.046(3) Uani 0.5 1 d G U P A -1
H26 H 0.492570 0.833836 0.832705 0.055 Uiso 0.5 1 calc R U P A -1
C4 C 0.5349(3) 0.8482(7) 0.8267(7) 0.050(3) Uani 0.5 1 d G U P A -1
H4 H 0.556972 0.832123 0.877049 0.060 Uiso 0.5 1 calc R U P A -1
C62 C 0.5404(3) 0.8711(10) 0.7780(8) 0.053(3) Uani 0.5 1 d DG U P A -1
C44 C 0.5074(4) 0.8950(8) 0.7027(8) 0.061(3) Uani 0.5 1 d DG U P A -1
C52 C 0.4688(3) 0.8961(8) 0.6761(7) 0.055(3) Uani 0.5 1 d G U P A -1
H52 H 0.446705 0.912099 0.625757 0.066 Uiso 0.5 1 calc R U P A -1
C46 C 0.51101(17) 0.5938(5) 0.6534(4) 0.061(2) Uani 1 1 d G U . . .
C8 C 0.4849(2) 0.6665(5) 0.6079(5) 0.105(4) Uani 1 1 d G U . . .
H8 H 0.493239 0.714510 0.595498 0.126 Uiso 1 1 calc R U . . .
C56 C 0.4462(2) 0.6674(5) 0.5809(5) 0.101(4) Uani 1 1 d DG U . . .
C66 C 0.43364(16) 0.5957(5) 0.5994(4) 0.054(2) Uani 1 1 d G U . . .
C6 C 0.4598(2) 0.5230(5) 0.6449(5) 0.135(6) Uani 1 1 d G U . . .
H6 H 0.451414 0.474979 0.657262 0.162 Uiso 1 1 calc R U . . .
C12 C 0.4985(2) 0.5220(5) 0.6719(5) 0.124(5) Uani 1 1 d DG U . . .
C68 C 0.3945(3) 0.6030(7) 0.5800(6) 0.052(2) Uani 1 1 d . U . . .
C70 C 0.5788(3) 0.8576(6) 0.8037(6) 0.050(2) Uani 1 1 d D U . . .
C72 C 0.5544(3) 0.6007(8) 0.6930(6) 0.062(2) Uani 1 1 d . U . . .
C78 C 0.6806(3) 0.8762(7) 1.0307(6) 0.080(3) Uani 1 1 d D U . . .
H78 H 0.658960 0.913256 1.013794 0.096 Uiso 1 1 calc R U . . .
C57 C 0.6920(3) 0.7974(8) 1.0723(6) 0.079(3) Uani 1 1 d D U . . .
H57 H 0.681891 0.773805 1.092637 0.095 Uiso 1 1 calc R U . . .
C75 C 0.6043(4) 0.8835(10) 0.6692(7) 0.104(3) Uani 1 1 d D U . . .
H75 H 0.587661 0.930529 0.661277 0.125 Uiso 1 1 calc R U . . .
C74 C 0.7218(3) 0.7606(7) 1.0774(6) 0.080(3) Uani 1 1 d D U . . .
H74 H 0.734518 0.704059 1.099920 0.096 Uiso 1 1 calc R U . . .
C83 C 0.7303(3) 0.8191(8) 1.0446(6) 0.084(3) Uani 1 1 d D U . . .
H83 H 0.749608 0.809717 1.041837 0.101 Uiso 1 1 calc R U . . .
C13 C 0.6849(5) 0.4164(8) 0.9334(9) 0.117(4) Uani 1 1 d D U . . .
H13 H 0.699318 0.421136 0.985140 0.140 Uiso 1 1 calc R U . . .
C89 C 0.5914(4) 0.8039(10) 0.6272(7) 0.104(4) Uani 1 1 d D U . . .
H89 H 0.564429 0.790649 0.584895 0.125 Uiso 1 1 calc R U . . .
C80 C 0.7049(3) 0.8942(7) 1.0167(7) 0.079(3) Uani 1 1 d D U . . .
H80 H 0.704256 0.946334 0.993132 0.095 Uiso 1 1 calc R U . . .
C3 C 0.6973(4) 0.4420(9) 0.8969(9) 0.113(4) Uani 1 1 d D U . . .
H3 H 0.722331 0.467249 0.919980 0.136 Uiso 1 1 calc R U . . .
C61 C 0.6468(4) 0.3826(8) 0.8770(10) 0.122(4) Uani 1 1 d D U . . .
H61 H 0.631265 0.358422 0.885889 0.147 Uiso 1 1 calc R U . . .
C73 C 0.6337(5) 0.3879(9) 0.8059(9) 0.142(6) Uani 1 1 d D U . . .
H73 H 0.608657 0.371162 0.759229 0.170 Uiso 1 1 calc R U . . .
C93 C 0.6553(4) 0.7996(12) 0.7126(8) 0.123(4) Uani 1 1 d D U . . .
H93 H 0.681926 0.780939 0.741038 0.147 Uiso 1 1 calc R U . . .
C100 C 0.6458(4) 0.8824(11) 0.7251(8) 0.119(4) Uani 1 1 d D U . . .
H100 H 0.663100 0.926767 0.762124 0.143 Uiso 1 1 calc R U . . .
C102 C 0.6229(4) 0.7460(11) 0.6550(8) 0.118(4) Uani 1 1 d D U . . .
H102 H 0.622449 0.686692 0.639242 0.142 Uiso 1 1 calc R U . . .
N84 N 0.4113(5) 0.6828(16) 0.4987(8) 0.115(5) Uani 0.568(8) 1 d D U P B 1
C97 C 0.3837(5) 0.7943(15) 0.4104(10) 0.131(5) Uani 0.568(8) 1 d DG U P B 1
C88 C 0.3801(5) 0.8898(14) 0.4109(10) 0.126(6) Uani 0.568(8) 1 d G U P B 1
H88 H 0.398929 0.922919 0.455859 0.152 Uiso 0.568(8) 1 calc R U P B 1
C85 C 0.3484(6) 0.9359(10) 0.3440(13) 0.135(6) Uani 0.568(8) 1 d G U P B 1
H85 H 0.346034 0.999785 0.344326 0.162 Uiso 0.568(8) 1 calc R U P B 1
C101 C 0.3203(5) 0.8864(15) 0.2768(10) 0.151(7) Uani 0.568(8) 1 d G U P B 1
H101 H 0.299071 0.917181 0.232069 0.182 Uiso 0.568(8) 1 calc R U P B 1
C17 C 0.3238(6) 0.7908(15) 0.2763(10) 0.163(7) Uani 0.568(8) 1 d G U P B 1
H17 H 0.305002 0.757709 0.231344 0.195 Uiso 0.568(8) 1 calc R U P B 1
C15 C 0.3555(7) 0.7448(10) 0.3432(13) 0.143(6) Uani 0.568(8) 1 d G U P B 1
H15 H 0.357898 0.680841 0.342877 0.171 Uiso 0.568(8) 1 calc R U P B 1
N87 N 0.4150(7) 0.7541(16) 0.4876(11) 0.129(5) Uani 0.568(8) 1 d D U P B 1
C92 C 0.6665(5) 0.4238(10) 0.8205(9) 0.123(4) Uani 1 1 d D U . . .
H92 H 0.667703 0.434336 0.783819 0.148 Uiso 1 1 calc R U . . .
C63 C 0.4894(9) 0.9381(17) 0.5316(14) 0.140(5) Uani 0.5 1 d DG U P A -1
C76 C 0.4819(8) 0.8839(12) 0.4751(14) 0.144(5) Uani 0.5 1 d G U P A -1
H76 H 0.472093 0.823966 0.466649 0.173 Uiso 0.5 1 calc R U P A -1
C31 C 0.4890(8) 0.9193(15) 0.4311(12) 0.144(5) Uani 0.5 1 d G U P A -1
H31 H 0.483951 0.883083 0.393307 0.173 Uiso 0.5 1 calc R U P A -1
C21 C 0.5036(9) 1.0090(17) 0.4437(15) 0.147(5) Uani 0.5 1 d G U P A -1
H21 H 0.508394 1.032665 0.414275 0.176 Uiso 0.5 1 calc R U P A -1
C51 C 0.5112(10) 1.0632(13) 0.5002(17) 0.143(5) Uani 0.5 1 d G U P A -1
H51 H 0.520980 1.123130 0.508584 0.171 Uiso 0.5 1 calc R U P A -1
C11 C 0.5041(11) 1.0278(17) 0.5441(15) 0.143(5) Uani 0.5 1 d G U P A -1
H11 H 0.509123 1.064014 0.581926 0.172 Uiso 0.5 1 calc R U P A -1
N39 N 0.5133(8) 0.9438(16) 0.6570(14) 0.128(5) Uani 0.5 1 d D U P A -1
N94 N 0.4953(9) 0.9114(19) 0.5979(13) 0.144(5) Uani 0.5 1 d D U P A -1
N98 N 0.5135(11) 0.4323(14) 0.671(2) 0.156(7) Uani 0.432(8) 1 d D U P B 2
N53 N 0.5128(12) 0.369(2) 0.699(2) 0.177(7) Uani 0.432(8) 1 d D U P B 2
C27 C 0.5371(10) 0.2871(18) 0.745(2) 0.182(7) Uani 0.432(8) 1 d DG U P B 2
C2 C 0.5465(11) 0.247(2) 0.7060(16) 0.186(8) Uani 0.432(8) 1 d G U P B 2
H2 H 0.538394 0.275592 0.662580 0.224 Uiso 0.432(8) 1 calc R U P B 2
C9 C 0.5682(11) 0.165(3) 0.732(2) 0.190(8) Uani 0.432(8) 1 d G U P B 2
H9 H 0.574517 0.137982 0.705827 0.228 Uiso 0.432(8) 1 calc R U P B 2
C7 C 0.5804(10) 0.1222(18) 0.797(2) 0.191(8) Uani 0.432(8) 1 d G U P B 2
H7 H 0.594861 0.067036 0.814207 0.230 Uiso 0.432(8) 1 calc R U P B 2
C79 C 0.5709(10) 0.162(2) 0.8359(16) 0.189(8) Uani 0.432(8) 1 d G U P B 2
H79 H 0.579082 0.133699 0.879340 0.227 Uiso 0.432(8) 1 calc R U P B 2
C99 C 0.5493(10) 0.245(2) 0.810(2) 0.188(8) Uani 0.432(8) 1 d G U P B 2
H99 H 0.542959 0.271309 0.836094 0.226 Uiso 0.432(8) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr28 Zr30 3.3478(14) . ?
Zr28 Zr32 3.3530(13) . ?
Zr28 O60 2.077(6) . ?
Zr28 O50 2.238(6) . ?
Zr28 O14 2.203(6) 2_656 ?
Zr28 O22 2.119(6) . ?
Zr28 O38 2.118(6) . ?
Zr28 C78 2.474(10) . ?
Zr28 C57 2.564(10) . ?
Zr28 C74 2.484(11) . ?
Zr28 C83 2.491(11) . ?
Zr28 C80 2.527(11) . ?
Zr30 Zr32 3.3416(15) . ?
Zr30 O60 2.082(5) . ?
Zr30 O20 2.210(6) . ?
Zr30 O24 2.185(7) . ?
Zr30 O38 2.115(7) . ?
Zr30 O40 2.109(7) . ?
Zr30 C75 2.541(12) . ?
Zr30 C89 2.535(11) . ?
Zr30 C93 2.507(11) . ?
Zr30 C100 2.557(12) . ?
Zr30 C102 2.520(11) . ?
Zr32 O60 2.072(5) . ?
Zr32 O22 2.159(7) . ?
Zr32 O64 2.220(6) 2_656 ?
Zr32 O34 2.190(7) . ?
Zr32 O40 2.142(7) . ?
Zr32 C13 2.536(12) . ?
Zr32 C3 2.510(11) . ?
Zr32 C61 2.521(12) . ?
Zr32 C73 2.527(13) . ?
Zr32 C92 2.503(11) . ?
O20 C70 1.247(10) . ?
O50 C70 1.257(10) . ?
O14 C68 1.267(11) . ?
O24 C72 1.297(12) . ?
O64 C68 1.238(11) . ?
O34 C72 1.261(12) . ?
C36 C26 1.3900 . ?
C36 C52 1.3900 . ?
C26 H26 0.9300 . ?
C26 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C62 1.3900 . ?
C62 C44 1.3900 . ?
C62 C70 1.402(7) . ?
C44 C52 1.3900 . ?
C44 N39 1.472(12) . ?
C52 H52 0.9300 . ?
C46 C8 1.3900 . ?
C46 C12 1.3900 . ?
C46 C72 1.489(11) . ?
C8 H8 0.9300 . ?
C8 C56 1.3900 . ?
C56 C66 1.3900 . ?
C56 N84 1.476(13) . ?
C66 C6 1.3900 . ?
C66 C68 1.496(11) . ?
C6 H6 0.9300 . ?
C6 C12 1.3900 . ?
C12 N98 1.473(12) . ?
C78 H78 0.9300 . ?
C78 C57 1.362(7) . ?
C78 C80 1.373(7) . ?
C57 H57 0.9300 . ?
C57 C74 1.374(7) . ?
C75 H75 0.9300 . ?
C75 C89 1.369(8) . ?
C75 C100 1.375(8) . ?
C74 H74 0.9300 . ?
C74 C83 1.372(7) . ?
C83 H83 0.9300 . ?
C83 C80 1.377(7) . ?
C13 H13 0.9300 . ?
C13 C3 1.371(8) . ?
C13 C61 1.363(8) . ?
C89 H89 0.9300 . ?
C89 C102 1.370(8) . ?
C80 H80 0.9300 . ?
C3 H3 0.9300 . ?
C3 C92 1.373(8) . ?
C61 H61 0.9300 . ?
C61 C73 1.371(8) . ?
C73 H73 0.9300 . ?
C73 C92 1.372(8) . ?
C93 H93 0.9300 . ?
C93 C100 1.372(8) . ?
C93 C102 1.377(8) . ?
C100 H100 0.9300 . ?
C102 H102 0.9300 . ?
N84 N87 1.10(2) . ?
C97 C88 1.3900 . ?
C97 C15 1.3900 . ?
C97 N87 1.480(14) . ?
C88 H88 0.9300 . ?
C88 C85 1.3900 . ?
C85 H85 0.9300 . ?
C85 C101 1.3900 . ?
C101 H101 0.9300 . ?
C101 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C15 1.3900 . ?
C15 H15 0.9300 . ?
C92 H92 0.9300 . ?
C63 C76 1.3900 . ?
C63 C11 1.3900 . ?
C63 N94 1.475(13) . ?
C76 H76 0.9300 . ?
C76 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C11 1.3900 . ?
C11 H11 0.9300 . ?
N39 N94 1.146(18) . ?
N98 N53 1.148(19) . ?
N53 C27 1.475(13) . ?
C27 C2 1.3900 . ?
C27 C99 1.3900 . ?
C2 H2 0.9300 . ?
C2 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C79 1.3900 . ?
C79 H79 0.9300 . ?
C79 C99 1.3900 . ?
C99 H99 0.9300 . ?

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
Zr30 Zr28 Zr32 59.83(3) . . ?
O60 Zr28 Zr30 36.45(14) . . ?
O60 Zr28 Zr32 36.04(14) . . ?
O60 Zr28 O50 78.4(2) . . ?
O60 Zr28 O14 78.6(2) . 2_656 ?
O60 Zr28 O22 74.2(2) . . ?
O60 Zr28 O38 73.5(2) . . ?
O60 Zr28 C78 152.8(3) . . ?
O60 Zr28 C57 153.2(3) . . ?
O60 Zr28 C74 153.1(3) . . ?
O60 Zr28 C83 151.3(3) . . ?
O60 Zr28 C80 151.2(3) . . ?
O50 Zr28 Zr30 75.06(17) . . ?
O50 Zr28 Zr32 113.17(17) . . ?
O50 Zr28 C78 74.7(3) . . ?
O50 Zr28 C57 96.7(3) . . ?
O50 Zr28 C74 125.7(3) . . ?
O50 Zr28 C83 119.4(3) . . ?
O50 Zr28 C80 87.5(3) . . ?
O14 Zr28 Zr30 113.72(16) 2_656 . ?
O14 Zr28 Zr32 75.12(15) 2_656 . ?
O14 Zr28 O50 82.1(2) 2_656 . ?
O14 Zr28 C78 93.5(3) 2_656 . ?
O14 Zr28 C57 74.6(3) 2_656 . ?
O14 Zr28 C74 92.1(3) 2_656 . ?
O14 Zr28 C83 123.7(3) 2_656 . ?
O14 Zr28 C80 124.6(3) 2_656 . ?
O22 Zr28 Zr30 86.63(18) . . ?
O22 Zr28 Zr32 38.82(18) . . ?
O22 Zr28 O50 151.9(2) . . ?
O22 Zr28 O14 86.1(2) . 2_656 ?
O22 Zr28 C78 131.7(3) . . ?
O22 Zr28 C57 104.7(3) . . ?
O22 Zr28 C74 80.0(3) . . ?
O22 Zr28 C83 88.3(3) . . ?
O22 Zr28 C80 119.9(3) . . ?
O38 Zr28 Zr30 37.69(18) . . ?
O38 Zr28 Zr32 85.66(18) . . ?
O38 Zr28 O50 86.3(2) . . ?
O38 Zr28 O14 151.4(2) . 2_656 ?
O38 Zr28 O22 92.1(2) . . ?
O38 Zr28 C78 108.6(3) . . ?
O38 Zr28 C57 133.0(3) . . ?
O38 Zr28 C74 115.8(3) . . ?
O38 Zr28 C83 84.8(3) . . ?
O38 Zr28 C80 80.7(3) . . ?
C78 Zr28 Zr30 135.5(3) . . ?
C78 Zr28 Zr32 164.6(3) . . ?
C78 Zr28 C57 31.29(18) . . ?
C78 Zr28 C74 51.7(3) . . ?
C78 Zr28 C83 52.4(3) . . ?
C78 Zr28 C80 31.84(18) . . ?
C57 Zr28 Zr30 166.7(3) . . ?
C57 Zr28 Zr32 133.4(3) . . ?
C74 Zr28 Zr30 150.1(2) . . ?
C74 Zr28 Zr32 117.2(2) . . ?
C74 Zr28 C57 31.55(18) . . ?
C74 Zr28 C83 32.02(19) . . ?
C74 Zr28 C80 52.5(4) . . ?
C83 Zr28 Zr30 121.8(2) . . ?
C83 Zr28 Zr32 125.7(3) . . ?
C83 Zr28 C57 53.0(3) . . ?
C83 Zr28 C80 31.85(18) . . ?
C80 Zr28 Zr30 115.6(3) . . ?
C80 Zr28 Zr32 154.4(2) . . ?
C80 Zr28 C57 52.8(3) . . ?
Zr32 Zr30 Zr28 60.16(3) . . ?
O60 Zr30 Zr28 36.34(15) . . ?
O60 Zr30 Zr32 36.35(14) . . ?
O60 Zr30 O20 78.6(2) . . ?
O60 Zr30 O24 79.3(2) . . ?
O60 Zr30 O38 73.4(2) . . ?
O60 Zr30 O40 74.3(2) . . ?
O60 Zr30 C75 153.9(4) . . ?
O60 Zr30 C89 154.6(4) . . ?
O60 Zr30 C93 152.6(4) . . ?
O60 Zr30 C100 151.2(4) . . ?
O60 Zr30 C102 150.5(4) . . ?
O20 Zr30 Zr28 75.05(18) . . ?
O20 Zr30 Zr32 113.56(16) . . ?
O20 Zr30 C75 75.4(4) . . ?
O20 Zr30 C89 93.1(4) . . ?
O20 Zr30 C93 123.3(4) . . ?
O20 Zr30 C100 93.2(4) . . ?
O20 Zr30 C102 124.3(4) . . ?
O24 Zr30 Zr28 114.28(17) . . ?
O24 Zr30 Zr32 75.7(2) . . ?
O24 Zr30 O20 82.0(2) . . ?
O24 Zr30 C75 98.7(4) . . ?
O24 Zr30 C89 75.8(4) . . ?
O24 Zr30 C93 117.2(4) . . ?
O24 Zr30 C100 127.3(4) . . ?
O24 Zr30 C102 85.5(4) . . ?
O38 Zr30 Zr28 37.77(15) . . ?
O38 Zr30 Zr32 86.01(16) . . ?
O38 Zr30 O20 86.2(3) . . ?
O38 Zr30 O24 152.0(2) . . ?
O38 Zr30 C75 102.8(4) . . ?
O38 Zr30 C89 130.4(4) . . ?
O38 Zr30 C93 90.5(4) . . ?
O38 Zr30 C100 78.6(4) . . ?
O38 Zr30 C102 121.9(4) . . ?
O40 Zr30 Zr28 87.12(19) . . ?
O40 Zr30 Zr32 38.53(18) . . ?
O40 Zr30 O20 151.9(2) . . ?
O40 Zr30 O24 86.0(3) . . ?
O40 Zr30 O38 92.9(3) . . ?
O40 Zr30 C75 131.7(4) . . ?
O40 Zr30 C89 108.4(4) . . ?
O40 Zr30 C93 84.8(4) . . ?
O40 Zr30 C100 114.1(4) . . ?
O40 Zr30 C102 79.5(4) . . ?
C75 Zr30 Zr28 131.3(3) . . ?
C75 Zr30 Zr32 168.2(3) . . ?
C75 Zr30 C100 31.29(19) . . ?
C89 Zr30 Zr28 162.5(3) . . ?
C89 Zr30 Zr32 137.3(3) . . ?
C89 Zr30 C75 31.30(19) . . ?
C89 Zr30 C100 51.9(4) . . ?
C93 Zr30 Zr28 127.0(4) . . ?
C93 Zr30 Zr32 122.7(4) . . ?
C93 Zr30 C75 50.3(5) . . ?
C93 Zr30 C89 49.7(5) . . ?
C93 Zr30 C100 31.41(19) . . ?
C93 Zr30 C102 31.81(19) . . ?
C100 Zr30 Zr28 114.9(3) . . ?
C100 Zr30 Zr32 148.1(3) . . ?
C102 Zr30 Zr28 155.4(3) . . ?
C102 Zr30 Zr32 115.3(4) . . ?
C102 Zr30 C75 53.3(5) . . ?
C102 Zr30 C89 31.45(19) . . ?
C102 Zr30 C100 54.5(5) . . ?
Zr30 Zr32 Zr28 60.01(3) . . ?
O60 Zr32 Zr28 36.13(16) . . ?
O60 Zr32 Zr30 36.55(14) . . ?
O60 Zr32 O22 73.5(2) . . ?
O60 Zr32 O64 79.0(2) . 2_656 ?
O60 Zr32 O34 78.7(2) . . ?
O60 Zr32 O40 73.8(2) . . ?
O60 Zr32 C13 151.2(4) . . ?
O60 Zr32 C3 151.0(4) . . ?
O60 Zr32 C61 154.6(4) . . ?
O60 Zr32 C73 152.8(4) . . ?
O60 Zr32 C92 152.7(4) . . ?
O22 Zr32 Zr28 37.98(15) . . ?
O22 Zr32 Zr30 86.18(16) . . ?
O22 Zr32 O64 85.6(2) . 2_656 ?
O22 Zr32 O34 151.2(2) . . ?
O22 Zr32 C13 81.2(4) . . ?
O22 Zr32 C3 83.4(4) . . ?
O22 Zr32 C61 110.0(4) . . ?
O22 Zr32 C73 133.7(4) . . ?
O22 Zr32 C92 113.5(4) . . ?
O64 Zr32 Zr28 75.21(16) 2_656 . ?
O64 Zr32 Zr30 114.30(15) 2_656 . ?
O64 Zr32 C13 85.5(4) 2_656 . ?
O64 Zr32 C3 117.0(4) 2_656 . ?
O64 Zr32 C61 76.3(4) 2_656 . ?
O64 Zr32 C73 99.2(5) 2_656 . ?
O64 Zr32 C92 126.7(4) 2_656 . ?
O34 Zr32 Zr28 113.41(15) . . ?
O34 Zr32 Zr30 75.68(18) . . ?
O34 Zr32 O64 81.9(2) . 2_656 ?
O34 Zr32 C13 123.2(4) . . ?
O34 Zr32 C3 125.3(4) . . ?
O34 Zr32 C61 92.1(4) . . ?
O34 Zr32 C73 74.2(4) . . ?
O34 Zr32 C92 94.6(4) . . ?
O40 Zr32 Zr28 86.45(19) . . ?
O40 Zr32 Zr30 37.82(18) . . ?
O40 Zr32 O22 92.9(3) . . ?
O40 Zr32 O64 152.0(2) . 2_656 ?
O40 Zr32 O34 86.3(3) . . ?
O40 Zr32 C13 121.9(4) . . ?
O40 Zr32 C3 90.4(4) . . ?
O40 Zr32 C61 129.7(4) . . ?
O40 Zr32 C73 101.9(5) . . ?
O40 Zr32 C92 79.4(4) . . ?
C13 Zr32 Zr28 116.2(3) . . ?
C13 Zr32 Zr30 155.6(4) . . ?
C3 Zr32 Zr28 120.9(3) . . ?
C3 Zr32 Zr30 126.4(4) . . ?
C3 Zr32 C13 31.52(19) . . ?
C3 Zr32 C61 50.9(5) . . ?
C3 Zr32 C73 53.2(5) . . ?
C61 Zr32 Zr28 138.1(4) . . ?
C61 Zr32 Zr30 161.9(4) . . ?
C61 Zr32 C13 31.28(19) . . ?
C61 Zr32 C73 31.5(2) . . ?
C73 Zr32 Zr28 169.3(4) . . ?
C73 Zr32 Zr30 130.5(4) . . ?
C73 Zr32 C13 53.7(5) . . ?
C92 Zr32 Zr28 147.7(4) . . ?
C92 Zr32 Zr30 116.2(4) . . ?
C92 Zr32 C13 52.4(5) . . ?
C92 Zr32 C3 31.78(19) . . ?
C92 Zr32 C61 50.6(5) . . ?
C92 Zr32 C73 31.64(19) . . ?
Zr28 O60 Zr30 107.2(2) . . ?
Zr32 O60 Zr28 107.8(3) . . ?
Zr32 O60 Zr30 107.1(2) . . ?
C70 O20 Zr30 130.8(6) . . ?
C70 O50 Zr28 129.4(5) . . ?
C68 O14 Zr28 128.5(5) . 2_656 ?
Zr28 O22 Zr32 103.2(3) . . ?
C72 O24 Zr30 128.5(7) . . ?
C68 O64 Zr32 127.9(6) . 2_656 ?
Zr30 O38 Zr28 104.5(3) . . ?
C72 O34 Zr32 129.4(7) . . ?
Zr30 O40 Zr32 103.6(2) . . ?
C26 C36 C52 120.0 . . ?
C36 C26 H26 120.0 . . ?
C4 C26 C36 120.0 . . ?
C4 C26 H26 120.0 . . ?
C26 C4 H4 120.0 . . ?
C26 C4 C62 120.0 . . ?
C62 C4 H4 120.0 . . ?
C4 C62 C70 118.3(9) . . ?
C44 C62 C4 120.0 . . ?
C44 C62 C70 121.2(9) . . ?
C62 C44 C52 120.0 . . ?
C62 C44 N39 120.4(13) . . ?
C52 C44 N39 117.5(14) . . ?
C36 C52 H52 120.0 . . ?
C44 C52 C36 120.0 . . ?
C44 C52 H52 120.0 . . ?
C8 C46 C12 120.0 . . ?
C8 C46 C72 119.7(7) . . ?
C12 C46 C72 119.4(7) . . ?
C46 C8 H8 120.0 . . ?
C46 C8 C56 120.0 . . ?
C56 C8 H8 120.0 . . ?
C8 C56 N84 118.9(9) . . ?
C66 C56 C8 120.0 . . ?
C66 C56 N84 104.0(10) . . ?
C56 C66 C68 120.1(6) . . ?
C6 C66 C56 120.0 . . ?
C6 C66 C68 119.4(6) . . ?
C66 C6 H6 120.0 . . ?
C66 C6 C12 120.0 . . ?
C12 C6 H6 120.0 . . ?
C46 C12 N98 110.9(14) . . ?
C6 C12 C46 120.0 . . ?
C6 C12 N98 116.7(15) . . ?
O14 C68 C66 117.7(8) . . ?
O64 C68 O14 124.8(9) . . ?
O64 C68 C66 117.3(8) . . ?
O20 C70 O50 123.1(8) . . ?
O20 C70 C62 119.8(10) . . ?
O50 C70 C62 116.8(9) . . ?
O24 C72 C46 117.1(9) . . ?
O34 C72 O24 124.3(10) . . ?
O34 C72 C46 118.4(9) . . ?
Zr28 C78 H78 113.4 . . ?
C57 C78 Zr28 78.0(6) . . ?
C57 C78 H78 124.2 . . ?
C57 C78 C80 111.7(9) . . ?
C80 C78 Zr28 76.2(6) . . ?
C80 C78 H78 124.2 . . ?
Zr28 C57 H57 122.3 . . ?
C78 C57 Zr28 70.7(6) . . ?
C78 C57 H57 127.8 . . ?
C78 C57 C74 104.4(9) . . ?
C74 C57 Zr28 71.0(6) . . ?
C74 C57 H57 127.8 . . ?
Zr30 C75 H75 117.2 . . ?
C89 C75 Zr30 74.1(7) . . ?
C89 C75 H75 125.7 . . ?
C89 C75 C100 108.7(13) . . ?
C100 C75 Zr30 75.0(7) . . ?
C100 C75 H75 125.7 . . ?
Zr28 C74 H74 115.4 . . ?
C57 C74 Zr28 77.4(7) . . ?
C57 C74 H74 124.8 . . ?
C83 C74 Zr28 74.2(6) . . ?
C83 C74 C57 110.4(9) . . ?
C83 C74 H74 124.8 . . ?
Zr28 C83 H83 116.6 . . ?
C74 C83 Zr28 73.7(6) . . ?
C74 C83 H83 126.3 . . ?
C74 C83 C80 107.4(9) . . ?
C80 C83 Zr28 75.5(6) . . ?
C80 C83 H83 126.3 . . ?
Zr32 C13 H13 117.7 . . ?
C3 C13 Zr32 73.2(7) . . ?
C3 C13 H13 127.7 . . ?
C61 C13 Zr32 73.8(8) . . ?
C61 C13 H13 127.7 . . ?
C61 C13 C3 104.6(14) . . ?
Zr30 C89 H89 119.3 . . ?
C75 C89 Zr30 74.6(7) . . ?
C75 C89 H89 124.0 . . ?
C75 C89 C102 112.0(14) . . ?
C102 C89 Zr30 73.7(7) . . ?
C102 C89 H89 124.0 . . ?
Zr28 C80 H80 120.3 . . ?
C78 C80 Zr28 72.0(6) . . ?
C78 C80 C83 105.8(9) . . ?
C78 C80 H80 127.1 . . ?
C83 C80 Zr28 72.6(6) . . ?
C83 C80 H80 127.1 . . ?
Zr32 C3 H3 117.0 . . ?
C13 C3 Zr32 75.3(7) . . ?
C13 C3 H3 125.8 . . ?
C13 C3 C92 108.3(14) . . ?
C92 C3 Zr32 73.8(7) . . ?
C92 C3 H3 125.8 . . ?
Zr32 C61 H61 118.7 . . ?
C13 C61 Zr32 75.0(8) . . ?
C13 C61 H61 123.3 . . ?
C13 C61 C73 113.4(15) . . ?
C73 C61 Zr32 74.5(8) . . ?
C73 C61 H61 123.3 . . ?
Zr32 C73 H73 117.0 . . ?
C61 C73 Zr32 74.0(8) . . ?
C61 C73 H73 128.5 . . ?
C61 C73 C92 103.0(15) . . ?
C92 C73 Zr32 73.2(8) . . ?
C92 C73 H73 128.5 . . ?
Zr30 C93 H93 118.0 . . ?
C100 C93 Zr30 76.3(7) . . ?
C100 C93 H93 122.3 . . ?
C100 C93 C102 115.5(14) . . ?
C102 C93 Zr30 74.6(7) . . ?
C102 C93 H93 122.3 . . ?
Zr30 C100 H100 117.9 . . ?
C75 C100 Zr30 73.7(7) . . ?
C75 C100 H100 128.6 . . ?
C93 C100 Zr30 72.3(7) . . ?
C93 C100 C75 102.8(14) . . ?
C93 C100 H100 128.6 . . ?
Zr30 C102 H102 115.2 . . ?
C89 C102 Zr30 74.9(7) . . ?
C89 C102 C93 100.8(14) . . ?
C89 C102 H102 129.6 . . ?
C93 C102 Zr30 73.6(7) . . ?
C93 C102 H102 129.6 . . ?
N87 N84 C56 105.3(17) . . ?
C88 C97 C15 120.0 . . ?
C88 C97 N87 113.4(18) . . ?
C15 C97 N87 126.0(18) . . ?
C97 C88 H88 120.0 . . ?
C85 C88 C97 120.0 . . ?
C85 C88 H88 120.0 . . ?
C88 C85 H85 120.0 . . ?
C88 C85 C101 120.0 . . ?
C101 C85 H85 120.0 . . ?
C85 C101 H101 120.0 . . ?
C85 C101 C17 120.0 . . ?
C17 C101 H101 120.0 . . ?
C101 C17 H17 120.0 . . ?
C15 C17 C101 120.0 . . ?
C15 C17 H17 120.0 . . ?
C97 C15 H15 120.0 . . ?
C17 C15 C97 120.0 . . ?
C17 C15 H15 120.0 . . ?
N84 N87 C97 120(2) . . ?
Zr32 C92 H92 117.5 . . ?
C3 C92 Zr32 74.4(7) . . ?
C3 C92 H92 124.7 . . ?
C73 C92 Zr32 75.1(8) . . ?
C73 C92 C3 110.6(15) . . ?
C73 C92 H92 124.7 . . ?
C76 C63 C11 120.0 . . ?
C76 C63 N94 130(2) . . ?
C11 C63 N94 108(2) . . ?
C63 C76 H76 120.0 . . ?
C31 C76 C63 120.0 . . ?
C31 C76 H76 120.0 . . ?
C76 C31 H31 120.0 . . ?
C76 C31 C21 120.0 . . ?
C21 C31 H31 120.0 . . ?
C31 C21 H21 120.0 . . ?
C51 C21 C31 120.0 . . ?
C51 C21 H21 120.0 . . ?
C21 C51 H51 120.0 . . ?
C21 C51 C11 120.0 . . ?
C11 C51 H51 120.0 . . ?
C63 C11 H11 120.0 . . ?
C51 C11 C63 120.0 . . ?
C51 C11 H11 120.0 . . ?
N94 N39 C44 112.6(19) . . ?
N39 N94 C63 133(2) . . ?
N53 N98 C12 119(3) . . ?
N98 N53 C27 141(4) . . ?
C2 C27 N53 104(3) . . ?
C2 C27 C99 120.0 . . ?
C99 C27 N53 136(3) . . ?
C27 C2 H2 120.0 . . ?
C27 C2 C9 120.0 . . ?
C9 C2 H2 120.0 . . ?
C2 C9 H9 120.0 . . ?
C7 C9 C2 120.0 . . ?
C7 C9 H9 120.0 . . ?
C9 C7 H7 120.0 . . ?
C9 C7 C79 120.0 . . ?
C79 C7 H7 120.0 . . ?
C7 C79 H79 120.0 . . ?
C99 C79 C7 120.0 . . ?
C99 C79 H79 120.0 . . ?
C27 C99 H99 120.0 . . ?
C79 C99 C27 120.0 . . ?
C79 C99 H99 120.0 . . ?

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
Zr28 O50 C70 O20 -31.6(12) . . . . ?
Zr28 O50 C70 C62 141.6(8) . . . . ?
Zr28 O14 C68 O64 36.2(13) 2_656 . . . ?
Zr28 O14 C68 C66 -140.2(6) 2_656 . . . ?
Zr28 C78 C57 C74 63.5(8) . . . . ?
Zr28 C78 C80 C83 -65.2(8) . . . . ?
Zr28 C57 C74 C83 67.7(8) . . . . ?
Zr28 C74 C83 C80 68.7(8) . . . . ?
Zr28 C83 C80 C78 64.8(8) . . . . ?
Zr30 O20 C70 O50 32.7(13) . . . . ?
Zr30 O20 C70 C62 -140.2(9) . . . . ?
Zr30 O24 C72 O34 -32.3(12) . . . . ?
Zr30 O24 C72 C46 142.3(6) . . . . ?
Zr30 C75 C89 C102 -64.8(9) . . . . ?
Zr30 C75 C100 C93 67.0(9) . . . . ?
Zr30 C89 C102 C93 -69.5(8) . . . . ?
Zr30 C93 C100 C75 -68.0(8) . . . . ?
Zr30 C93 C102 C89 70.5(8) . . . . ?
Zr32 O64 C68 O14 -37.2(13) 2_656 . . . ?
Zr32 O64 C68 C66 139.3(6) 2_656 . . . ?
Zr32 O34 C72 O24 30.7(13) . . . . ?
Zr32 O34 C72 C46 -143.8(7) . . . . ?
Zr32 C13 C3 C92 -67.0(9) . . . . ?
Zr32 C13 C61 C73 65.3(10) . . . . ?
Zr32 C3 C92 C73 -67.1(10) . . . . ?
Zr32 C61 C73 C92 68.0(9) . . . . ?
Zr32 C73 C92 C3 66.6(9) . . . . ?
C36 C26 C4 C62 0.0 . . . . ?
C26 C36 C52 C44 0.0 . . . . ?
C26 C4 C62 C44 0.0 . . . . ?
C26 C4 C62 C70 -171.7(13) . . . . ?
C4 C62 C44 C52 0.0 . . . . ?
C4 C62 C44 N39 162.8(16) . . . . ?
C4 C62 C70 O20 155.6(8) . . . . ?
C4 C62 C70 O50 -17.8(13) . . . . ?
C62 C44 C52 C36 0.0 . . . . ?
C62 C44 N39 N94 132(3) . . . . ?
C44 C62 C70 O20 -16.0(14) . . . . ?
C44 C62 C70 O50 170.6(7) . . . . ?
C44 N39 N94 C63 176(3) . . . . ?
C52 C36 C26 C4 0.0 . . . . ?
C52 C44 N39 N94 -64(3) . . . . ?
C46 C8 C56 C66 0.0 . . . . ?
C46 C8 C56 N84 -129.5(12) . . . . ?
C46 C12 N98 N53 165(4) . . . . ?
C8 C46 C12 C6 0.0 . . . . ?
C8 C46 C12 N98 140.9(19) . . . . ?
C8 C46 C72 O24 -3.9(11) . . . . ?
C8 C46 C72 O34 171.0(7) . . . . ?
C8 C56 C66 C6 0.0 . . . . ?
C8 C56 C66 C68 171.2(7) . . . . ?
C8 C56 N84 N87 -65(2) . . . . ?
C56 C66 C6 C12 0.0 . . . . ?
C56 C66 C68 O14 1.9(11) . . . . ?
C56 C66 C68 O64 -174.9(7) . . . . ?
C56 N84 N87 C97 -176.8(18) . . . . ?
C66 C56 N84 N87 158(2) . . . . ?
C66 C6 C12 C46 0.0 . . . . ?
C66 C6 C12 N98 -138.7(18) . . . . ?
C6 C66 C68 O14 173.1(7) . . . . ?
C6 C66 C68 O64 -3.6(11) . . . . ?
C6 C12 N98 N53 -53(5) . . . . ?
C12 C46 C8 C56 0.0 . . . . ?
C12 C46 C72 O24 -173.4(7) . . . . ?
C12 C46 C72 O34 1.5(11) . . . . ?
C12 N98 N53 C27 -141(5) . . . . ?
C68 C66 C6 C12 -171.3(7) . . . . ?
C70 C62 C44 C52 171.5(13) . . . . ?
C70 C62 C44 N39 -25.7(15) . . . . ?
C72 C46 C8 C56 -169.5(7) . . . . ?
C72 C46 C12 C6 169.5(7) . . . . ?
C72 C46 C12 N98 -49.6(19) . . . . ?
C78 C57 C74 Zr28 -63.3(8) . . . . ?
C78 C57 C74 C83 4.3(13) . . . . ?
C57 C78 C80 Zr28 70.8(8) . . . . ?
C57 C78 C80 C83 5.6(14) . . . . ?
C57 C74 C83 Zr28 -69.8(9) . . . . ?
C57 C74 C83 C80 -1.1(14) . . . . ?
C75 C89 C102 Zr30 65.3(9) . . . . ?
C75 C89 C102 C93 -4.2(14) . . . . ?
C74 C83 C80 Zr28 -67.4(8) . . . . ?
C74 C83 C80 C78 -2.6(13) . . . . ?
C13 C3 C92 Zr32 68.0(9) . . . . ?
C13 C3 C92 C73 0.9(16) . . . . ?
C13 C61 C73 Zr32 -65.6(10) . . . . ?
C13 C61 C73 C92 2.4(16) . . . . ?
C89 C75 C100 Zr30 -67.0(9) . . . . ?
C89 C75 C100 C93 -0.1(14) . . . . ?
C80 C78 C57 Zr28 -69.7(8) . . . . ?
C80 C78 C57 C74 -6.1(13) . . . . ?
C3 C13 C61 Zr32 -67.2(8) . . . . ?
C3 C13 C61 C73 -1.9(15) . . . . ?
C61 C13 C3 Zr32 67.6(9) . . . . ?
C61 C13 C3 C92 0.6(14) . . . . ?
C61 C73 C92 Zr32 -68.6(9) . . . . ?
C61 C73 C92 C3 -2.0(15) . . . . ?
C100 C75 C89 Zr30 67.6(9) . . . . ?
C100 C75 C89 C102 2.9(15) . . . . ?
C100 C93 C102 Zr30 -66.2(11) . . . . ?
C100 C93 C102 C89 4.3(16) . . . . ?
C102 C93 C100 Zr30 65.3(11) . . . . ?
C102 C93 C100 C75 -2.8(16) . . . . ?
N84 C56 C66 C6 135.9(11) . . . . ?
N84 C56 C66 C68 -52.9(11) . . . . ?
C97 C88 C85 C101 0.0 . . . . ?
C88 C97 C15 C17 0.0 . . . . ?
C88 C97 N87 N84 150(2) . . . . ?
C88 C85 C101 C17 0.0 . . . . ?
C85 C101 C17 C15 0.0 . . . . ?
C101 C17 C15 C97 0.0 . . . . ?
C15 C97 C88 C85 0.0 . . . . ?
C15 C97 N87 N84 -21(4) . . . . ?
N87 C97 C88 C85 -171.2(19) . . . . ?
N87 C97 C15 C17 170(2) . . . . ?
C63 C76 C31 C21 0.0 . . . . ?
C76 C63 C11 C51 0.0 . . . . ?
C76 C63 N94 N39 151(4) . . . . ?
C76 C31 C21 C51 0.0 . . . . ?
C31 C21 C51 C11 0.0 . . . . ?
C21 C51 C11 C63 0.0 . . . . ?
C11 C63 C76 C31 0.0 . . . . ?
C11 C63 N94 N39 -12(5) . . . . ?
N39 C44 C52 C36 -163.3(15) . . . . ?
N94 C63 C76 C31 -161(3) . . . . ?
N94 C63 C11 C51 165(2) . . . . ?
N98 N53 C27 C2 -50(7) . . . . ?
N98 N53 C27 C99 133(6) . . . . ?
N53 C27 C2 C9 -177(3) . . . . ?
N53 C27 C99 C79 176(4) . . . . ?
C27 C2 C9 C7 0.0 . . . . ?
C2 C27 C99 C79 0.0 . . . . ?
C2 C9 C7 C79 0.0 . . . . ?
C9 C7 C79 C99 0.0 . . . . ?
C7 C79 C99 C27 0.0 . . . . ?
C99 C27 C2 C9 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.524 -0.244 -0.984 4270.6 2129.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_twin_special_details            
;
Component 2 rotated by 2.2940° 
around [-1.00 0.02 0.02] (reciprocal) or [-0.62 0.05 -0.78] (direct)
;
