# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

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

data_sife-1
_database_code_depnum_ccdc_archive 'CCDC 2353447'
loop_
_audit_author_name
_audit_author_address
'Liang-Liang Zhang'
;Fujian Normal University
China
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_audit_creation_date             2024-07-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H78.5 O32 Zr6'
_chemical_formula_sum            'C60 H78.50 O32 Zr6'
_chemical_formula_weight         1859.04
_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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'x, -y, -z'
'z, x, y'
'-x, -y, z'
'-y, -x, -z'
'y, x, -z'
'z, -y, x'
'-x, z, y'
'-z, x, -y'
'z, -x, -y'
'y, z, x'
'y, -x, z'
'-x, y, -z'
'-z, -x, y'
'-z, -y, -x'
'-x, -z, -y'
'z, y, -x'
'x, z, -y'
'-z, y, x'
'-y, -z, x'
'y, -z, -x'
'-y, z, -x'
'x, -z, y'
'-x, -y, -z'
'y, -x, -z'
'-x, y, z'
'-z, -x, -y'
'x, y, -z'
'y, x, z'
'-y, -x, z'
'-z, y, -x'
'x, -z, -y'
'z, -x, y'
'-z, x, y'
'-y, -z, -x'
'-y, x, -z'
'x, -y, z'
'z, x, -y'
'z, y, x'
'x, z, y'
'-z, -y, x'
'-x, -z, y'
'z, -y, -x'
'y, z, -x'
'-y, z, x'
'y, -z, x'
'-x, z, -y'

_cell_length_a                   32.2925(4)
_cell_length_b                   32.2925(4)
_cell_length_c                   32.2925(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     33674.9(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6956
_cell_measurement_temperature    150.03(10)
_cell_measurement_theta_max      69.6860
_cell_measurement_theta_min      4.1030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7476
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29016
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.057
_diffrn_reflns_theta_max         67.057
_diffrn_reflns_theta_min         3.872
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  33.00   1.00   11.11    --    0.00 -89.00-154.00   31
  2  ω     13.00  71.00   1.00   44.42    --   53.63   0.00   0.00   58
  3  ω     45.00  96.00   1.00   44.42    --  107.26 -63.00 -90.00   51
  4  ω    100.00 175.00   1.00   44.42    --  107.26 111.00 -90.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4746
_reflns_number_total             5691
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.000023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         5691
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.202
_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)+(0.0692P)²+30.9695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1294
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H13A_$1-H13A_$2
 2.367 with sigma of 0.02
 H14A_$3-H7_$1
 4.9 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim O1W \\sim O2 \\sim O2W \\sim O4 \\sim O5 \\sim O6: within 3.7A with
sigma of 0.005 and sigma for terminal atoms of 0.001 within 3.7A
Uanis(C14) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(O2W) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 Zr2, O13, O4, Zr1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C14, C12, O2W
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O4(0.3) H4(0.3) H10A(0.5) H10B(0.5) H10C(0.5) C11(0.25) C12(0.25)
 O13(0.2) H13(0.2) C13(0.25) H13A(0.25) H13B(0.25) H13C(0.25) C14(0.25)
 H14A(0.5) H14B(0.5) H14C(0.5)
6.a Ternary CH refined with riding coordinates:
 O4(H4), O5(H5), O6(H6), O8(H8), O13(H13)
6.b Secondary CH2 refined with riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C6(H6A), C7(H7)
6.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.23752(2) 0.16046(2) 0.16046(2) 0.03164(14) Uani 1 2 d S TU P . .
Zr2 Zr 0.26261(2) 0.26261(2) 0.18568(2) 0.03605(14) Uani 1 2 d S TU P . .
O1 O 0.30496(7) 0.24482(8) 0.13505(8) 0.0452(6) Uani 1 1 d . U . . .
O1W O 0.21317(11) 0.15386(11) 0.09713(9) 0.0756(8) Uani 1 1 d . U . . .
H1WA H 0.2364 0.1575 0.0784 0.113 Uiso 1 1 calc R U . A 2
H1WB H 0.2041 0.1254 0.0942 0.113 Uiso 1 1 calc R U . A 2
O2 O 0.29028(7) 0.17828(8) 0.12019(7) 0.0440(6) Uani 1 1 d . U . . .
O2W O 0.32582(10) 0.27111(14) 0.21045(11) 0.0875(9) Uani 1 1 d . U . . .
H2WA H 0.3449 0.2709 0.1873 0.131 Uiso 1 1 calc R U . B 2
H2WB H 0.3273 0.2984 0.2229 0.131 Uiso 1 1 calc R U . B 2
O4 O 0.26252(19) 0.19945(15) 0.19945(15) 0.0390(9) Uani 0.6 2 d S TU P . 1
H4 H 0.2917 0.1936 0.1936 0.059 Uiso 0.6 2 calc R U P . 1
O5 O 0.25220(13) 0.25220(13) 0.25220(13) 0.0462(12) Uani 1 6 d S TU P . .
H5 H 0.2697 0.2697 0.2697 0.069 Uiso 1 6 calc R U P . .
O6 O 0.17474(13) 0.17474(13) 0.17474(13) 0.0419(11) Uani 1 6 d S TU P . .
H6 H 0.1572 0.1572 0.1572 0.063 Uiso 1 6 calc R U P . .
C1 C 0.31173(10) 0.21070(13) 0.11746(11) 0.0451(9) Uani 1 1 d . . . . .
C2 C 0.35014(10) 0.20797(13) 0.09089(10) 0.0431(9) Uani 1 1 d . . . . .
C3 C 0.36424(11) 0.17049(13) 0.07681(13) 0.0525(10) Uani 1 1 d . . . . .
H3 H 0.3491 0.1466 0.0823 0.063 Uiso 1 1 calc R U . . .
C4 C 0.40059(11) 0.16787(15) 0.05459(12) 0.0581(11) Uani 1 1 d . . . . .
H4A H 0.4103 0.1421 0.0462 0.070 Uiso 1 1 calc R U . . .
C5 C 0.42257(9) 0.20295(14) 0.04464(10) 0.0456(9) Uani 1 1 d . . . . .
C6 C 0.40794(12) 0.24034(16) 0.05765(14) 0.0652(12) Uani 1 1 d . . . . .
H6A H 0.4224 0.2643 0.0507 0.078 Uiso 1 1 calc R U . . .
C7 C 0.37148(11) 0.24366(15) 0.08145(14) 0.0587(11) Uani 1 1 d . . . . .
H7 H 0.3621 0.2693 0.0905 0.070 Uiso 1 1 calc R U . . .
C8 C 0.46253(9) 0.20097(14) 0.02154(10) 0.0502(10) Uani 1 1 d . . . . .
C9 C 0.5000 0.2001(2) 0.04350(15) 0.0582(17) Uani 1 2 d S T P . .
C10 C 0.5000 0.2004(3) 0.09059(15) 0.080(2) Uani 1 2 d S T P . .
H10A H 0.4860 0.2247 0.1004 0.119 Uiso 0.5 1 calc R U P C -1
H10B H 0.5280 0.2004 0.1005 0.119 Uiso 0.5 1 calc R U P C -1
H10C H 0.4860 0.1761 0.1006 0.119 Uiso 0.5 1 calc R U P C -1
O8 O 0.22384(9) 0.22384(9) 0.14309(18) 0.0744(15) Uani 1 2 d S T P . .
H8 H 0.2294 0.2294 0.1138 0.112 Uiso 1 2 calc R U P . .
C11 C 0.1798(4) 0.1798(4) 0.0816(3) 0.068(4) Uani 0.5 2 d S T P . 2
C12 C 0.3405(5) 0.2410(5) 0.2410(5) 0.106(5) Uani 0.5 2 d S TU P . 2
O13 O 0.2818(3) 0.2018(2) 0.2018(2) 0.0428(15) Uani 0.4 2 d S TU P . 2
H13 H 0.3113 0.1967 0.1967 0.064 Uiso 0.4 2 calc R U P . 2
C13 C 0.1689(5) 0.1689(5) 0.0371(6) 0.129(8) Uani 0.5 2 d S T P . 2
H13A H 0.1906 0.1522 0.0253 0.193 Uiso 0.25 1 calc R U P . 2
H13B H 0.1659 0.1938 0.0212 0.193 Uiso 0.25 1 calc R U P . 2
H13C H 0.1433 0.1537 0.0365 0.193 Uiso 0.25 1 calc R U P . 2
C14 C 0.3819(6) 0.2478(8) 0.2478(8) 0.179(11) Uani 0.5 2 d S TU P . 2
H14A H 0.3887 0.2404 0.2758 0.269 Uiso 0.5 1 calc R U P . 2
H14B H 0.3880 0.2766 0.2434 0.269 Uiso 0.5 1 calc R U P . 2
H14C H 0.3979 0.2313 0.2290 0.269 Uiso 1 2 calc R U P . 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
Zr1 Zr1 3.5190(6) 12 ?
Zr1 Zr2 3.4929(5) . ?
Zr1 Zr2 3.4929(5) 12 ?
Zr1 O1W 2.201(3) 41 ?
Zr1 O1W 2.201(3) . ?
Zr1 O2 2.219(2) 41 ?
Zr1 O2 2.219(2) . ?
Zr1 O4 1.955(7) . ?
Zr1 O6 2.130(2) . ?
Zr1 O8 2.168(2) . ?
Zr1 O8 2.168(2) 12 ?
Zr1 O13 2.368(11) . ?
Zr2 Zr1 3.4929(5) 4 ?
Zr2 O1 2.208(2) 30 ?
Zr2 O1 2.208(2) . ?
Zr2 O2W 2.209(3) 30 ?
Zr2 O2W 2.209(3) . ?
Zr2 O4 2.088(4) 4 ?
Zr2 O4 2.088(4) . ?
Zr2 O5 2.200(3) . ?
Zr2 O8 2.242(5) . ?
Zr2 O13 2.124(5) 4 ?
Zr2 O13 2.124(5) . ?
O1 C1 1.259(5) . ?
O1W H1WA 0.9700 . ?
O1W H1WB 0.9700 . ?
O1W C11 1.454(5) . ?
O2 C1 1.259(5) . ?
O2W H2WA 0.9700 . ?
O2W H2WB 0.9700 . ?
O2W C12 1.464(7) . ?
O4 Zr2 2.088(4) 12 ?
O4 H4 0.9800 . ?
O5 Zr2 2.200(3) 12 ?
O5 Zr2 2.200(3) 4 ?
O5 H5 0.9800 . ?
O6 Zr1 2.129(2) 12 ?
O6 Zr1 2.129(2) 4 ?
O6 H6 0.9800 . ?
C1 C2 1.511(4) . ?
C2 C3 1.371(5) . ?
C2 C7 1.377(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(5) . ?
C4 H4A 0.9300 . ?
C4 C5 1.375(6) . ?
C5 C6 1.363(6) . ?
C5 C8 1.492(4) . ?
C6 H6A 0.9300 . ?
C6 C7 1.410(5) . ?
C7 H7 0.9300 . ?
C8 C8 1.391(7) 29 ?
C8 C9 1.403(4) . ?
C9 C8 1.403(4) 27_655 ?
C9 C10 1.521(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O8 Zr1 2.168(2) 4 ?
O8 H8 0.9800 . ?
C11 O1W 1.454(5) 30 ?
C11 C13 1.52(2) . ?
C12 O2W 1.464(7) 41 ?
C12 C14 1.37(2) . ?
O13 Zr2 2.124(5) 12 ?
O13 H13 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zr2 Zr1 Zr1 89.951(7) . 12 ?
Zr2 Zr1 Zr1 59.752(7) 12 12 ?
Zr2 Zr1 Zr2 60.385(15) . 12 ?
O1W Zr1 Zr1 79.39(10) 41 12 ?
O1W Zr1 Zr1 113.84(8) . 12 ?
O1W Zr1 Zr2 169.34(10) 41 . ?
O1W Zr1 Zr2 169.35(10) . 12 ?
O1W Zr1 Zr2 113.01(9) 41 12 ?
O1W Zr1 Zr2 113.02(9) . . ?
O1W Zr1 O1W 72.08(18) 41 . ?
O1W Zr1 O2 75.82(11) 41 41 ?
O1W Zr1 O2 117.27(12) 41 . ?
O1W Zr1 O2 75.82(11) . . ?
O1W Zr1 O2 117.28(12) . 41 ?
O1W Zr1 O13 142.56(11) 41 . ?
O1W Zr1 O13 142.56(11) . . ?
O2 Zr1 Zr1 163.18(7) . 12 ?
O2 Zr1 Zr1 111.07(6) 41 12 ?
O2 Zr1 Zr2 73.36(7) 41 12 ?
O2 Zr1 Zr2 73.37(7) . . ?
O2 Zr1 Zr2 108.35(7) 41 . ?
O2 Zr1 Zr2 108.36(7) . 12 ?
O2 Zr1 O2 73.41(12) . 41 ?
O2 Zr1 O13 73.8(2) . . ?
O2 Zr1 O13 73.8(2) 41 . ?
O4 Zr1 Zr1 80.60(15) . 12 ?
O4 Zr1 Zr2 31.34(4) . 12 ?
O4 Zr1 Zr2 31.34(4) . . ?
O4 Zr1 O1W 143.92(9) . 41 ?
O4 Zr1 O1W 143.92(9) . . ?
O4 Zr1 O2 83.88(16) . . ?
O4 Zr1 O2 83.87(16) . 41 ?
O4 Zr1 O6 96.6(3) . . ?
O4 Zr1 O8 69.07(17) . . ?
O4 Zr1 O8 69.07(17) . 12 ?
O6 Zr1 Zr1 34.29(8) . 12 ?
O6 Zr1 Zr2 88.05(16) . . ?
O6 Zr1 Zr2 88.05(16) . 12 ?
O6 Zr1 O1W 83.22(17) . . ?
O6 Zr1 O1W 83.23(17) . 41 ?
O6 Zr1 O2 143.28(6) . . ?
O6 Zr1 O2 143.28(6) . 41 ?
O6 Zr1 O8 69.98(11) . . ?
O6 Zr1 O8 69.98(11) . 12 ?
O6 Zr1 O13 109.3(3) . . ?
O8 Zr1 Zr1 92.23(11) . 12 ?
O8 Zr1 Zr1 35.73(8) 12 12 ?
O8 Zr1 Zr2 38.37(14) . . ?
O8 Zr1 Zr2 94.10(16) 12 . ?
O8 Zr1 Zr2 38.37(14) 12 12 ?
O8 Zr1 Zr2 94.10(16) . 12 ?
O8 Zr1 O1W 141.19(15) 12 . ?
O8 Zr1 O1W 77.19(19) 12 41 ?
O8 Zr1 O1W 77.19(19) . . ?
O8 Zr1 O1W 141.19(15) . 41 ?
O8 Zr1 O2 140.97(12) . 41 ?
O8 Zr1 O2 76.11(11) 12 41 ?
O8 Zr1 O2 140.98(12) 12 . ?
O8 Zr1 O2 76.12(11) . . ?
O8 Zr1 O8 116.6(3) 12 . ?
O8 Zr1 O13 74.73(19) 12 . ?
O8 Zr1 O13 74.73(19) . . ?
O13 Zr1 Zr1 91.6(2) . 12 ?
O13 Zr1 Zr2 36.50(13) . 12 ?
O13 Zr1 Zr2 36.50(13) . . ?
Zr1 Zr2 Zr1 60.495(14) 4 . ?
O1 Zr2 Zr1 110.61(7) . 4 ?
O1 Zr2 Zr1 110.61(7) 30 . ?
O1 Zr2 Zr1 74.06(7) 30 4 ?
O1 Zr2 Zr1 74.06(7) . . ?
O1 Zr2 O1 76.92(12) . 30 ?
O1 Zr2 O2W 115.56(13) 30 . ?
O1 Zr2 O2W 115.56(13) . 30 ?
O1 Zr2 O2W 74.23(12) . . ?
O1 Zr2 O2W 74.23(12) 30 30 ?
O1 Zr2 O8 75.30(12) . . ?
O1 Zr2 O8 75.30(12) 30 . ?
O2W Zr2 Zr1 114.59(11) 30 4 ?
O2W Zr2 Zr1 170.29(10) . 4 ?
O2W Zr2 Zr1 114.59(11) . . ?
O2W Zr2 Zr1 170.30(10) 30 . ?
O2W Zr2 O2W 68.9(2) . 30 ?
O2W Zr2 O8 143.84(11) . . ?
O2W Zr2 O8 143.84(11) 30 . ?
O4 Zr2 Zr1 79.73(17) 4 . ?
O4 Zr2 Zr1 29.15(17) . . ?
O4 Zr2 Zr1 29.14(17) 4 4 ?
O4 Zr2 Zr1 79.73(17) . 4 ?
O4 Zr2 O1 139.69(19) 4 . ?
O4 Zr2 O1 84.51(16) . . ?
O4 Zr2 O1 139.69(19) . 30 ?
O4 Zr2 O1 84.51(16) 4 30 ?
O4 Zr2 O2W 145.67(19) . 30 ?
O4 Zr2 O2W 92.6(2) . . ?
O4 Zr2 O2W 145.67(19) 4 . ?
O4 Zr2 O2W 92.6(2) 4 30 ?
O4 Zr2 O4 87.3(3) . 4 ?
O4 Zr2 O5 69.1(2) 4 . ?
O4 Zr2 O5 69.1(2) . . ?
O4 Zr2 O8 65.4(2) . . ?
O4 Zr2 O8 65.4(2) 4 . ?
O5 Zr2 Zr1 92.74(15) . . ?
O5 Zr2 Zr1 92.74(16) . 4 ?
O5 Zr2 O1 141.08(7) . . ?
O5 Zr2 O1 141.08(7) . 30 ?
O5 Zr2 O2W 78.86(17) . 30 ?
O5 Zr2 O2W 78.86(17) . . ?
O5 Zr2 O8 115.4(2) . . ?
O8 Zr2 Zr1 36.88(6) . . ?
O8 Zr2 Zr1 36.88(6) . 4 ?
O13 Zr2 Zr1 96.8(3) 4 . ?
O13 Zr2 Zr1 96.8(3) . 4 ?
O13 Zr2 Zr1 41.5(3) 4 4 ?
O13 Zr2 Zr1 41.5(3) . . ?
O13 Zr2 O1 76.1(2) 4 30 ?
O13 Zr2 O1 76.1(2) . . ?
O13 Zr2 O1 146.1(2) . 30 ?
O13 Zr2 O1 146.1(2) 4 . ?
O13 Zr2 O2W 136.8(3) 4 . ?
O13 Zr2 O2W 75.9(3) 4 30 ?
O13 Zr2 O2W 136.8(3) . 30 ?
O13 Zr2 O2W 75.9(3) . . ?
O13 Zr2 O5 70.4(2) 4 . ?
O13 Zr2 O5 70.4(2) . . ?
O13 Zr2 O8 78.3(3) . . ?
O13 Zr2 O8 78.3(3) 4 . ?
O13 Zr2 O13 118.6(5) . 4 ?
C1 O1 Zr2 132.0(2) . . ?
Zr1 O1W H1WA 106.8 . . ?
Zr1 O1W H1WB 106.8 . . ?
H1WA O1W H1WB 106.7 . . ?
C11 O1W Zr1 121.9(5) . . ?
C11 O1W H1WA 106.8 . . ?
C11 O1W H1WB 106.8 . . ?
C1 O2 Zr1 132.8(2) . . ?
Zr2 O2W H2WA 107.9 . . ?
Zr2 O2W H2WB 107.9 . . ?
H2WA O2W H2WB 107.2 . . ?
C12 O2W Zr2 117.4(7) . . ?
C12 O2W H2WA 107.9 . . ?
C12 O2W H2WB 107.9 . . ?
Zr1 O4 Zr2 119.51(18) . 12 ?
Zr1 O4 Zr2 119.52(18) . . ?
Zr1 O4 H4 98.5 . . ?
Zr2 O4 Zr2 114.6(3) . 12 ?
Zr2 O4 H4 98.5 . . ?
Zr2 O4 H4 98.5 12 . ?
Zr2 O5 Zr2 106.0(2) 12 4 ?
Zr2 O5 Zr2 106.0(2) . 4 ?
Zr2 O5 Zr2 106.0(2) . 12 ?
Zr2 O5 H5 112.8 12 . ?
Zr2 O5 H5 112.8 . . ?
Zr2 O5 H5 112.8 4 . ?
Zr1 O6 Zr1 111.43(17) 4 . ?
Zr1 O6 Zr1 111.43(17) 12 4 ?
Zr1 O6 Zr1 111.43(17) 12 . ?
Zr1 O6 H6 107.4 . . ?
Zr1 O6 H6 107.4 12 . ?
Zr1 O6 H6 107.4 4 . ?
O1 C1 C2 116.7(3) . . ?
O2 C1 O1 126.9(3) . . ?
O2 C1 C2 116.3(3) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 C7 119.9(3) . . ?
C7 C2 C1 119.2(4) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C8 121.9(4) . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 C8 119.5(4) . . ?
C5 C6 H6A 119.2 . . ?
C5 C6 C7 121.6(4) . . ?
C7 C6 H6A 119.2 . . ?
C2 C7 C6 118.4(4) . . ?
C2 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C8 C8 C5 120.00(17) 29 . ?
C8 C8 C9 120.4(2) 29 . ?
C9 C8 C5 119.6(3) . . ?
C8 C9 C8 119.2(4) 27_655 . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 C10 120.4(2) 27_655 . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Zr1 O8 Zr1 108.53(16) 4 . ?
Zr1 O8 Zr2 104.76(19) 4 . ?
Zr1 O8 Zr2 104.76(19) . . ?
Zr1 O8 H8 112.7 4 . ?
Zr1 O8 H8 112.7 . . ?
Zr2 O8 H8 112.7 . . ?
O1W C11 O1W 137.3(9) . 30 ?
O1W C11 C13 111.3(5) . . ?
O1W C11 C13 111.3(5) 30 . ?
O2W C12 O2W 142.2(13) . 41 ?
C14 C12 O2W 108.5(7) . 41 ?
C14 C12 O2W 108.5(7) . . ?
Zr1 O13 H13 113.4 . . ?
Zr2 O13 Zr1 102.0(3) . . ?
Zr2 O13 Zr1 102.0(3) 12 . ?
Zr2 O13 Zr2 111.6(4) . 12 ?
Zr2 O13 H13 113.4 12 . ?
Zr2 O13 H13 113.4 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 O1W C11 O1W 0(2) . . . 30 ?
Zr1 O1W C11 C13 180.0(11) . . . . ?
Zr1 O2 C1 O1 -9.1(6) . . . . ?
Zr1 O2 C1 C2 169.5(2) . . . . ?
Zr2 O1 C1 O2 12.9(6) . . . . ?
Zr2 O1 C1 C2 -165.8(2) . . . . ?
Zr2 O2W C12 O2W -21(3) . . . 41 ?
Zr2 O2W C12 C14 171.1(18) . . . . ?
O1 C1 C2 C3 167.9(3) . . . . ?
O1 C1 C2 C7 -11.0(5) . . . . ?
O2 C1 C2 C3 -11.0(5) . . . . ?
O2 C1 C2 C7 170.2(3) . . . . ?
C1 C2 C3 C4 -176.2(4) . . . . ?
C1 C2 C7 C6 178.1(4) . . . . ?
C2 C3 C4 C5 -2.7(6) . . . . ?
C3 C2 C7 C6 -0.7(6) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C3 C4 C5 C8 178.4(4) . . . . ?
C4 C5 C6 C7 1.1(6) . . . . ?
C4 C5 C8 C8 87.6(4) . . . 29 ?
C4 C5 C8 C9 -93.9(6) . . . . ?
C5 C6 C7 C2 -1.1(7) . . . . ?
C5 C8 C9 C8 -175.9(4) . . . 27_655 ?
C5 C8 C9 C10 1.3(10) . . . . ?
C6 C5 C8 C8 -94.7(3) . . . 29 ?
C6 C5 C8 C9 83.7(6) . . . . ?
C7 C2 C3 C4 2.6(6) . . . . ?
C8 C5 C6 C7 -176.6(4) . . . . ?
C8 C8 C9 C8 2.5(8) 29 . . 27_655 ?
C8 C8 C9 C10 179.7(5) 29 . . . ?

_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
;

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.035 -0.598 -0.343 23728.8 3907.4 ?

_smtbx_masks_special_details     ?

####################################################################### 
# 
# 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_SIFE-1-INA(Cu)-BDC
_database_code_depnum_ccdc_archive 'CCDC 2353451'
loop_
_audit_author_name
_audit_author_address
'Liang-Liang Zhang'
;Fujian Normal University
China
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H51 Cu0.561 I0.837 N3 O32 Zr6'
_chemical_formula_sum            'C84 H51 Cu0.56 I0.84 N3 O32 Zr6'
_chemical_formula_weight         2303.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N I Zr Cu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'x, -y, -z'
'z, x, y'
'-x, -y, z'
'-y, -x, -z'
'y, x, -z'
'z, -y, x'
'-x, z, y'
'-z, x, -y'
'z, -x, -y'
'y, z, x'
'y, -x, z'
'-x, y, -z'
'-z, -x, y'
'-z, -y, -x'
'-x, -z, -y'
'z, y, -x'
'x, z, -y'
'-z, y, x'
'-y, -z, x'
'y, -z, -x'
'-y, z, -x'
'x, -z, y'
'-x, -y, -z'
'y, -x, -z'
'-x, y, z'
'-z, -x, -y'
'x, y, -z'
'y, x, z'
'-y, -x, z'
'-z, y, -x'
'x, -z, -y'
'z, -x, y'
'-z, x, y'
'-y, -z, -x'
'-y, x, -z'
'x, -y, z'
'z, x, -y'
'z, y, x'
'x, z, y'
'-z, -y, x'
'-x, -z, y'
'z, -y, -x'
'y, z, -x'
'-y, z, x'
'y, -z, x'
'-x, z, -y'

_cell_length_a                   32.43707(14)
_cell_length_b                   32.43707(14)
_cell_length_c                   32.43707(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     34129.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7928
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      70.6970
_cell_measurement_theta_min      4.0800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   yellow
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             9061
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27497
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.041
_diffrn_reflns_theta_max         67.041
_diffrn_reflns_theta_min         3.854
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  22.00   1.00   21.79    --    0.00 -89.00 148.00   28
  2  ω     76.00 108.00   1.00   25.00    --   53.63-125.00 -30.00   32
  3  ω     29.00  71.00   1.00   25.00    --   53.63-125.00 -30.00   42
  4  ω    105.00 177.00   1.00   50.00    --  107.26 111.00  60.00   72
  5  ω    148.00 177.00   1.00   50.00    --  107.26  38.00-180.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0024727000
_diffrn_orient_matrix_UB_12      -0.0410514000
_diffrn_orient_matrix_UB_13      0.0238110000
_diffrn_orient_matrix_UB_21      0.0428325000
_diffrn_orient_matrix_UB_22      -0.0081916000
_diffrn_orient_matrix_UB_23      -0.0187324000
_diffrn_orient_matrix_UB_31      0.0203714000
_diffrn_orient_matrix_UB_32      0.0223332000
_diffrn_orient_matrix_UB_33      0.0366391000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4570
_reflns_number_total             5777
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         5777
_refine_ls_number_restraints     452
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.159
_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)+(0.1256P)²+125.2327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2103
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C75-C28 = N27-C75
 1.38 with sigma of 0.02
3. Rigid bond restraints
 C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C10 \\sim C11 \\sim C12
\\sim C14 \\sim C17 \\sim C19 \\sim C20 \\sim C1 \\sim C18 \\sim C28 \\sim N27
\\sim O2 \\sim O4 \\sim O5 \\sim O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11:
within 3.7A with sigma of 0.005 and sigma for terminal atoms of 0.001 within
3.7A
Uanis(C75) = Uanis(C28)
5. Others
 Fixed Sof: H10A(0.5) H10B(0.5) H10C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C12(H12), C14(H14), C19(H19), C20(H20), C28(H28), C75(H75)
6.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_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
Zr1 Zr 0.24412(2) 0.16777(2) 0.16777(2) 0.0146(2) Uani 1 2 d S T P . .
Zr2 Zr 0.26954(2) 0.26954(2) 0.19273(2) 0.0219(2) Uani 1 2 d S T P . .
O2 O 0.1811(2) 0.1811(2) 0.1811(2) 0.0422(13) Uani 1 6 d S TU P . .
O4 O 0.23086(14) 0.23086(14) 0.1545(2) 0.0460(9) Uani 1 2 d S TU P . .
O5 O 0.29537(12) 0.18473(13) 0.12653(12) 0.0349(7) Uani 1 1 d . U . . .
O7 O 0.2809(2) 0.20679(16) 0.20679(16) 0.0526(10) Uani 1 2 d S TU P . .
O8 O 0.2577(2) 0.2577(2) 0.2577(2) 0.0581(15) Uani 1 6 d S TU P . .
O9 O 0.31104(12) 0.25100(14) 0.14144(13) 0.0398(8) Uani 1 1 d . U . . .
O10 O 0.21590(13) 0.16498(13) 0.10590(12) 0.0386(8) Uani 1 1 d . U . . .
O11 O 0.33280(16) 0.27663(18) 0.21811(19) 0.0636(10) Uani 1 1 d . U . . .
C3 C 0.46277(18) 0.2098(2) 0.0212(2) 0.0451(8) Uani 1 1 d . U . . .
C4 C 0.31716(19) 0.2174(2) 0.1227(2) 0.0401(9) Uani 1 1 d . U . . .
C5 C 0.35292(17) 0.2152(2) 0.09424(18) 0.0378(9) Uani 1 1 d . U . . .
C6 C 0.36675(19) 0.1777(2) 0.0796(2) 0.0430(9) Uani 1 1 d . U . . .
H6 H 0.3527 0.1537 0.0865 0.052 Uiso 1 1 calc R U . . .
C7 C 0.5000 0.2093(3) 0.0433(3) 0.0454(8) Uani 1 2 d S TU P . .
C8 C 0.42297(18) 0.2117(2) 0.0450(2) 0.0444(7) Uani 1 1 d . U . . .
C10 C 0.5000 0.2092(4) 0.0893(3) 0.0455(7) Uani 1 2 d S TU P . .
H10A H 0.4867 0.1847 0.0991 0.068 Uiso 0.5 1 calc R U P A -1
H10B H 0.4854 0.2330 0.0992 0.068 Uiso 0.5 1 calc R U P A -1
H10C H 0.5279 0.2099 0.0991 0.068 Uiso 0.5 1 calc R U P A -1
C11 C 0.1884(2) 0.1884(2) 0.0884(3) 0.0395(11) Uani 1 2 d S TU P . .
C12 C 0.40174(19) 0.1756(3) 0.0546(2) 0.0460(8) Uani 1 1 d . U . . .
H12 H 0.4108 0.1503 0.0445 0.055 Uiso 1 1 calc R U . . .
C14 C 0.40849(19) 0.2487(3) 0.0585(2) 0.0459(8) Uani 1 1 d . U . . .
H14 H 0.4219 0.2728 0.0507 0.055 Uiso 1 1 calc R U . . .
C17 C 0.1844(2) 0.1844(2) 0.0426(3) 0.0414(14) Uani 1 2 d S TU P . .
C19 C 0.37371(19) 0.2509(2) 0.0838(2) 0.0439(9) Uani 1 1 d . U . . .
H19 H 0.3646 0.2763 0.0936 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2097(2) 0.1576(2) 0.0208(2) 0.0474(12) Uani 1 1 d . U . . .
H20 H 0.2267 0.1394 0.0351 0.057 Uiso 1 1 calc R U . . .
C1 C 0.3460(5) 0.2552(3) 0.2552(3) 0.0787(15) Uani 1 2 d S TU P . .
Cu2 Cu 0.5000 0.33819(14) 0.33819(14) 0.088(4) Uani 0.374(9) 4 d S T . . .
I7 I 0.5000 0.4155(2) 0.3202(4) 0.262(8) Uani 0.279(6) 2 d S T . . .
C18 C 0.3819(5) 0.2736(4) 0.2736(4) 0.0949(18) Uani 1 2 d S TU P . .
N27 N 0.4533(5) 0.3096(4) 0.3096(4) 0.114(2) Uani 1 2 d DS TU P . .
C28 C 0.4000(4) 0.2533(4) 0.3100(4) 0.1140(18) Uani 1 1 d D U . . .
H28 H 0.3901 0.2286 0.3206 0.137 Uiso 1 1 calc R U . . .
C75 C 0.4344(4) 0.2752(4) 0.3275(4) 0.1140(18) Uani 1 1 d D . . . .
H75 H 0.4449 0.2658 0.3525 0.137 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Zr1 3.5023(9) 4 ?
Zr1 Zr1 3.5023(9) 12 ?
Zr1 Zr2 3.4975(7) 12 ?
Zr1 Zr2 3.4975(7) . ?
Zr1 O2 2.133(4) . ?
Zr1 O4 2.135(4) . ?
Zr1 O4 2.135(4) 12 ?
Zr1 O5 2.203(4) . ?
Zr1 O5 2.203(4) 41 ?
Zr1 O7 2.152(8) . ?
Zr1 O10 2.208(4) 41 ?
Zr1 O10 2.207(4) . ?
Zr2 Zr1 3.4975(7) 4 ?
Zr2 Zr2 3.5232(10) 12 ?
Zr2 Zr2 3.5232(10) 4 ?
Zr2 O4 2.165(7) . ?
Zr2 O7 2.118(4) . ?
Zr2 O7 2.118(4) 4 ?
Zr2 O8 2.177(5) . ?
Zr2 O9 2.223(4) 30 ?
Zr2 O9 2.223(4) . ?
Zr2 O11 2.223(5) 30 ?
Zr2 O11 2.223(5) . ?
O2 Zr1 2.133(4) 12 ?
O2 Zr1 2.133(4) 4 ?
O4 Zr1 2.135(4) 4 ?
O5 C4 1.280(8) . ?
O7 Zr2 2.118(4) 12 ?
O8 Zr2 2.177(5) 12 ?
O8 Zr2 2.177(5) 4 ?
O9 C4 1.263(8) . ?
O10 C11 1.302(6) . ?
O11 C1 1.454(8) . ?
C3 C3 1.378(13) 29 ?
C3 C7 1.403(8) . ?
C3 C8 1.505(8) . ?
C4 C5 1.485(8) . ?
C5 C6 1.379(10) . ?
C5 C19 1.383(9) . ?
C6 H6 0.9300 . ?
C6 C12 1.397(9) . ?
C7 C3 1.403(8) 27_655 ?
C7 C10 1.492(13) . ?
C8 C12 1.395(10) . ?
C8 C14 1.360(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O10 1.302(6) 30 ?
C11 C17 1.496(12) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C14 C19 1.397(8) . ?
C17 C20 1.389(8) 30 ?
C17 C20 1.389(8) . ?
C19 H19 0.9300 . ?
C20 C20 1.352(13) 29 ?
C20 H20 0.9300 . ?
C1 O11 1.454(8) 41 ?
C1 C18 1.44(2) . ?
Cu2 I7 2.574(10) 9_655 ?
Cu2 I7 2.574(10) . ?
Cu2 N27 2.004(15) . ?
Cu2 N27 2.004(15) 27_655 ?
C18 C28 1.472(15) 41 ?
C18 C28 1.472(15) . ?
N27 C75 1.399(12) . ?
N27 C75 1.399(12) 41 ?
C28 H28 0.9300 . ?
C28 C75 1.439(13) . ?
C75 H75 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
Zr1 Zr1 Zr1 60.0 12 4 ?
Zr2 Zr1 Zr1 90.169(11) 12 4 ?
Zr2 Zr1 Zr1 90.171(11) . 12 ?
Zr2 Zr1 Zr1 59.954(10) 12 12 ?
Zr2 Zr1 Zr1 59.954(10) . 4 ?
Zr2 Zr1 Zr2 60.49(2) 12 . ?
O2 Zr1 Zr1 34.82(15) . 12 ?
O2 Zr1 Zr1 34.82(15) . 4 ?
O2 Zr1 Zr2 89.3(3) . 12 ?
O2 Zr1 Zr2 89.3(3) . . ?
O2 Zr1 O4 69.7(2) . . ?
O2 Zr1 O4 69.7(2) . 12 ?
O2 Zr1 O5 142.68(10) . . ?
O2 Zr1 O5 142.68(10) . 41 ?
O2 Zr1 O7 107.0(4) . . ?
O2 Zr1 O10 78.2(3) . 41 ?
O2 Zr1 O10 78.2(3) . . ?
O4 Zr1 Zr1 34.89(14) 12 12 ?
O4 Zr1 Zr1 90.01(15) . 12 ?
O4 Zr1 Zr1 34.89(14) . 4 ?
O4 Zr1 Zr1 90.01(15) 12 4 ?
O4 Zr1 Zr2 35.87(19) 12 12 ?
O4 Zr1 Zr2 90.9(2) 12 . ?
O4 Zr1 Zr2 90.9(2) . 12 ?
O4 Zr1 Zr2 35.86(19) . . ?
O4 Zr1 O4 110.3(4) 12 . ?
O4 Zr1 O5 141.65(19) 12 . ?
O4 Zr1 O5 77.89(18) . . ?
O4 Zr1 O5 77.89(18) 12 41 ?
O4 Zr1 O5 141.65(19) . 41 ?
O4 Zr1 O7 70.5(2) 12 . ?
O4 Zr1 O7 70.5(2) . . ?
O4 Zr1 O10 76.8(2) . . ?
O4 Zr1 O10 141.2(2) 12 . ?
O4 Zr1 O10 76.8(2) 12 41 ?
O4 Zr1 O10 141.2(2) . 41 ?
O5 Zr1 Zr1 110.92(10) 41 12 ?
O5 Zr1 Zr1 164.30(11) . 12 ?
O5 Zr1 Zr1 164.30(11) 41 4 ?
O5 Zr1 Zr1 110.91(10) . 4 ?
O5 Zr1 Zr2 109.71(11) . 12 ?
O5 Zr1 Zr2 109.71(11) 41 . ?
O5 Zr1 Zr2 74.16(11) . . ?
O5 Zr1 Zr2 74.16(11) 41 12 ?
O5 Zr1 O5 74.6(2) 41 . ?
O5 Zr1 O10 76.78(15) 41 41 ?
O5 Zr1 O10 76.77(15) . . ?
O5 Zr1 O10 120.99(16) . 41 ?
O5 Zr1 O10 120.99(16) 41 . ?
O7 Zr1 Zr1 88.65(16) . 12 ?
O7 Zr1 Zr1 88.65(16) . 4 ?
O7 Zr1 Zr2 34.69(9) . . ?
O7 Zr1 Zr2 34.69(9) . 12 ?
O7 Zr1 O5 77.97(19) . 41 ?
O7 Zr1 O5 77.97(19) . . ?
O7 Zr1 O10 142.09(11) . . ?
O7 Zr1 O10 142.09(11) . 41 ?
O10 Zr1 Zr1 74.68(11) 41 12 ?
O10 Zr1 Zr1 110.46(11) . 12 ?
O10 Zr1 Zr1 74.68(11) . 4 ?
O10 Zr1 Zr1 110.46(11) 41 4 ?
O10 Zr1 Zr2 164.85(11) . 12 ?
O10 Zr1 Zr2 164.85(11) 41 . ?
O10 Zr1 Zr2 110.30(11) 41 12 ?
O10 Zr1 Zr2 110.30(11) . . ?
O10 Zr1 O10 75.7(2) . 41 ?
Zr1 Zr2 Zr1 60.091(19) . 4 ?
Zr1 Zr2 Zr2 89.828(11) 4 12 ?
Zr1 Zr2 Zr2 59.757(11) . 12 ?
Zr1 Zr2 Zr2 89.829(11) . 4 ?
Zr1 Zr2 Zr2 59.757(11) 4 4 ?
Zr2 Zr2 Zr2 60.0 12 4 ?
O4 Zr2 Zr1 35.29(9) . 4 ?
O4 Zr2 Zr1 35.29(9) . . ?
O4 Zr2 Zr2 89.74(15) . 12 ?
O4 Zr2 Zr2 89.74(15) . 4 ?
O4 Zr2 O8 110.5(4) . . ?
O4 Zr2 O9 76.43(18) . 30 ?
O4 Zr2 O9 76.43(18) . . ?
O4 Zr2 O11 143.82(16) . . ?
O4 Zr2 O11 143.82(16) . 30 ?
O7 Zr2 Zr1 89.3(2) . 4 ?
O7 Zr2 Zr1 35.3(2) 4 4 ?
O7 Zr2 Zr1 35.32(19) . . ?
O7 Zr2 Zr1 89.3(2) 4 . ?
O7 Zr2 Zr2 33.74(16) . 12 ?
O7 Zr2 Zr2 88.35(17) 4 12 ?
O7 Zr2 Zr2 33.74(16) 4 4 ?
O7 Zr2 Zr2 88.35(17) . 4 ?
O7 Zr2 O4 70.6(2) . . ?
O7 Zr2 O4 70.6(2) 4 . ?
O7 Zr2 O7 106.8(4) . 4 ?
O7 Zr2 O8 69.7(2) 4 . ?
O7 Zr2 O8 69.7(2) . . ?
O7 Zr2 O9 142.2(2) . 30 ?
O7 Zr2 O9 78.2(2) 4 30 ?
O7 Zr2 O9 78.2(2) . . ?
O7 Zr2 O9 142.2(2) 4 . ?
O7 Zr2 O11 81.9(3) . . ?
O7 Zr2 O11 142.1(2) 4 . ?
O7 Zr2 O11 81.9(3) 4 30 ?
O7 Zr2 O11 142.1(2) . 30 ?
O8 Zr2 Zr1 91.0(3) . . ?
O8 Zr2 Zr1 91.0(3) . 4 ?
O8 Zr2 Zr2 35.97(18) . 4 ?
O8 Zr2 Zr2 35.97(18) . 12 ?
O8 Zr2 O9 141.61(11) . 30 ?
O8 Zr2 O9 141.61(11) . . ?
O8 Zr2 O11 79.7(3) . . ?
O8 Zr2 O11 79.7(3) . 30 ?
O9 Zr2 Zr1 109.55(12) 30 . ?
O9 Zr2 Zr1 109.55(12) . 4 ?
O9 Zr2 Zr1 73.39(12) 30 4 ?
O9 Zr2 Zr1 73.39(12) . . ?
O9 Zr2 Zr2 163.22(12) 30 12 ?
O9 Zr2 Zr2 163.22(12) . 4 ?
O9 Zr2 Zr2 109.75(11) . 12 ?
O9 Zr2 Zr2 109.75(11) 30 4 ?
O9 Zr2 O9 76.6(2) . 30 ?
O11 Zr2 Zr1 113.64(15) 30 4 ?
O11 Zr2 Zr1 168.94(16) . 4 ?
O11 Zr2 Zr1 168.94(16) 30 . ?
O11 Zr2 Zr1 113.65(15) . . ?
O11 Zr2 Zr2 79.13(16) . 12 ?
O11 Zr2 Zr2 113.01(16) 30 12 ?
O11 Zr2 Zr2 113.01(16) . 4 ?
O11 Zr2 Zr2 79.13(16) 30 4 ?
O11 Zr2 O9 117.7(2) 30 . ?
O11 Zr2 O9 75.29(19) 30 30 ?
O11 Zr2 O9 75.29(19) . . ?
O11 Zr2 O9 117.7(2) . 30 ?
O11 Zr2 O11 70.8(3) . 30 ?
Zr1 O2 Zr1 110.4(3) 12 . ?
Zr1 O2 Zr1 110.4(3) 12 4 ?
Zr1 O2 Zr1 110.4(3) 4 . ?
Zr1 O4 Zr1 110.2(3) 4 . ?
Zr1 O4 Zr2 108.8(2) 4 . ?
Zr1 O4 Zr2 108.8(2) . . ?
C4 O5 Zr1 133.0(4) . . ?
Zr2 O7 Zr1 110.0(2) 12 . ?
Zr2 O7 Zr1 110.0(2) . . ?
Zr2 O7 Zr2 112.5(3) 12 . ?
Zr2 O8 Zr2 108.1(4) 12 . ?
Zr2 O8 Zr2 108.1(4) 12 4 ?
Zr2 O8 Zr2 108.1(4) 4 . ?
C4 O9 Zr2 133.5(4) . . ?
C11 O10 Zr1 131.1(5) . . ?
C1 O11 Zr2 121.9(6) . . ?
C3 C3 C7 120.6(4) 29 . ?
C3 C3 C8 120.8(3) 29 . ?
C7 C3 C8 118.6(6) . . ?
O5 C4 C5 116.8(6) . . ?
O9 C4 O5 125.5(6) . . ?
O9 C4 C5 117.6(6) . . ?
C6 C5 C4 120.7(6) . . ?
C6 C5 C19 119.7(6) . . ?
C19 C5 C4 119.5(6) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C12 120.5(7) . . ?
C12 C6 H6 119.8 . . ?
C3 C7 C3 118.8(9) . 27_655 ?
C3 C7 C10 120.6(4) . . ?
C3 C7 C10 120.6(4) 27_655 . ?
C12 C8 C3 120.2(7) . . ?
C14 C8 C3 119.8(7) . . ?
C14 C8 C12 119.9(6) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O10 C11 O10 127.5(8) 30 . ?
O10 C11 C17 116.2(4) . . ?
O10 C11 C17 116.2(4) 30 . ?
C6 C12 H12 120.4 . . ?
C8 C12 C6 119.3(7) . . ?
C8 C12 H12 120.4 . . ?
C8 C14 H14 119.6 . . ?
C8 C14 C19 120.9(7) . . ?
C19 C14 H14 119.6 . . ?
C20 C17 C11 120.5(4) . . ?
C20 C17 C11 120.5(4) 30 . ?
C20 C17 C20 118.8(9) 30 . ?
C5 C19 C14 119.6(7) . . ?
C5 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
C17 C20 H20 119.7 . . ?
C20 C20 C17 120.6(4) 29 . ?
C20 C20 H20 119.7 29 . ?
O11 C1 O11 134.8(12) 41 . ?
C18 C1 O11 112.6(6) . . ?
C18 C1 O11 112.6(6) . 41 ?
I7 Cu2 I7 116.2(6) 9_655 . ?
N27 Cu2 I7 110.2(3) 27_655 . ?
N27 Cu2 I7 110.2(3) . 9_655 ?
N27 Cu2 I7 110.2(3) 27_655 9_655 ?
N27 Cu2 I7 110.2(3) . . ?
N27 Cu2 N27 98.2(10) 27_655 . ?
C1 C18 C28 118.0(8) . 41 ?
C1 C18 C28 118.0(8) . . ?
C28 C18 C28 123.8(16) 41 . ?
C75 N27 Cu2 120.5(8) . . ?
C75 N27 Cu2 120.5(8) 41 . ?
C75 N27 C75 118.1(16) 41 . ?
C18 C28 H28 123.0 . . ?
C75 C28 C18 113.9(13) . . ?
C75 C28 H28 123.0 . . ?
N27 C75 C28 124.6(13) . . ?
N27 C75 H75 117.7 . . ?
C28 C75 H75 117.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 O5 C4 O9 -6.5(10) . . . . ?
Zr1 O5 C4 C5 172.6(4) . . . . ?
Zr1 O10 C11 O10 -12.8(14) . . . 30 ?
Zr1 O10 C11 C17 164.3(6) . . . . ?
Zr2 O9 C4 O5 9.2(10) . . . . ?
Zr2 O9 C4 C5 -169.9(4) . . . . ?
Zr2 O11 C1 O11 23(2) . . . 41 ?
Zr2 O11 C1 C18 -160.9(10) . . . . ?
O5 C4 C5 C6 -13.1(9) . . . . ?
O5 C4 C5 C19 169.9(6) . . . . ?
O9 C4 C5 C6 166.1(6) . . . . ?
O9 C4 C5 C19 -11.0(9) . . . . ?
O10 C11 C17 C20 -176.4(8) . . . 30 ?
O10 C11 C17 C20 1.0(14) 30 . . 30 ?
O10 C11 C17 C20 -1.0(14) . . . . ?
O10 C11 C17 C20 176.4(8) 30 . . . ?
O11 C1 C18 C28 -1(2) . . . 41 ?
O11 C1 C18 C28 176.3(13) 41 . . 41 ?
O11 C1 C18 C28 1(2) 41 . . . ?
O11 C1 C18 C28 -176.3(13) . . . . ?
C3 C3 C7 C3 1.4(13) 29 . . 27_655 ?
C3 C3 C7 C10 -179.8(7) 29 . . . ?
C3 C3 C8 C12 87.4(6) 29 . . . ?
C3 C3 C8 C14 -95.1(6) 29 . . . ?
C3 C8 C12 C6 174.6(6) . . . . ?
C3 C8 C14 C19 -174.0(6) . . . . ?
C4 C5 C6 C12 -176.6(6) . . . . ?
C4 C5 C19 C14 177.2(6) . . . . ?
C5 C6 C12 C8 0.9(10) . . . . ?
C6 C5 C19 C14 0.1(10) . . . . ?
C7 C3 C8 C12 -94.6(10) . . . . ?
C7 C3 C8 C14 82.8(10) . . . . ?
C8 C3 C7 C3 -176.6(6) . . . 27_655 ?
C8 C3 C7 C10 2.2(15) . . . . ?
C8 C14 C19 C5 -2.1(10) . . . . ?
C11 C17 C20 C20 -172.0(6) . . . 29 ?
C12 C8 C14 C19 3.4(10) . . . . ?
C14 C8 C12 C6 -2.8(10) . . . . ?
C19 C5 C6 C12 0.5(10) . . . . ?
C20 C17 C20 C20 3.5(12) 30 . . 29 ?
C1 C18 C28 C75 -176.9(14) . . . . ?
Cu2 N27 C75 C28 178.2(12) . . . . ?
C18 C28 C75 N27 -8(2) . . . . ?
C28 C18 C28 C75 8(3) 41 . . . ?
C75 N27 C75 C28 9(3) 41 . . . ?

_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 -0.614 -0.408 -0.511 20832.0 6582.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 1597045939.03
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.187
_oxdiff_exptl_absorpt_empirical_full_min 0.827
####################################################################### 
# 
# 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_cu_sife-1-ina
_database_code_depnum_ccdc_archive 'CCDC 2353450'
loop_
_audit_author_name
_audit_author_address
'Liang-Liang Zhang'
;Fujian Normal University
China
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_vrf_PLAT029_cu_20230803ina_0m_sq 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 
     0.958 Why?  
RESPONSE: We have used Cu radiation, long exposure time, and best 
crystal to obtain best data set. 
;

_audit_creation_date             2024-04-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73.5 H47 N3.5 O32 Zr6'
_chemical_formula_sum            'C73.50 H47 N3.50 O32 Zr6'
_chemical_formula_weight         2038.46
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'

_cell_length_a                   32.4218(7)
_cell_length_b                   32.4218(7)
_cell_length_c                   32.4218(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     34081(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      66.434
_cell_measurement_theta_min      3.048
_shelx_estimated_absorpt_T_max   0.737
_shelx_estimated_absorpt_T_min   0.737
_exptl_absorpt_coefficient_mu    3.257
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.795
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8068
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57724
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        66.607
_diffrn_reflns_theta_max         66.607
_diffrn_reflns_theta_min         2.360
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4366
_reflns_number_total             5516
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         5516
_refine_ls_number_restraints     318
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.142
_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)+(0.0968P)²+30.7770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1594
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-C12 = C13-C14 = N1-C14
 1.39 with sigma of 0.01
 C12-N1 = C13-C14_$1 = C14-C13_$1
 2.8 with sigma of 0.01
 C13-C13_$1 = C14-C14_$1
 2.4 with sigma of 0.01
 C11-C12
 1.48 with sigma of 0.01
 C12-C14 = C13-N1
 2.4 with sigma of 0.01
 O3-C11
 1.27 with sigma of 0.01
 O3A-O3A_$2
 2.5 with sigma of 0.01
 C16-C17 = C18-C17 = N2-C18 = N2-C19 = C19-C20 = C16-C20
 1.39 with sigma of 0.01
 C19-C16 = C20-C17
 2.4 with sigma of 0.01
 C18-C19 = N2-C20
 2.4 with sigma of 0.01
 C16-N2 = C17-C19 = C20-C18
 2.8 with sigma of 0.01
 C15-C16
 1.48 with sigma of 0.01
 C16-C18 = C17-N2
 2.4 with sigma of 0.01
 O4-C15
 1.27 with sigma of 0.01
 C15-O4_$1
 1.27 with sigma of 0.01
 O3-C11 \\sim O3A-C11
 with sigma of 0.02
 Zr2-O3 \\sim Zr2-O3A
 with sigma of 0.02
 O4-C15 \\sim O4A-C15
 with sigma of 0.02
 Zr1-O4 \\sim Zr1-O4A
 with sigma of 0.02
3. Restrained planarity
 O3, O3_$1, N1, C11, C12, C13, C13_$1, C14, C14_$1
 with sigma of 0.01
 O4, N2, C15, C16, C17, C18, C19, C20
 with sigma of 0.01
 O4, O4_$1, N2, C15, C16, C17, C18, C19, C20
 with sigma of 0.01
4. 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
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
6. Others
 Fixed Sof: H10A(0.5) H10B(0.5) H10C(0.5) O3(0.66667) N1(0.33333) C11(0.33333)
 C12(0.33333) C13(0.66667) H13(0.66667) C14(0.66667) H14(0.66667) O3A(0.33333)
 O4A(0.75) O4(0.25) N2(0.25) C15(0.125) C16(0.125) C17(0.25) H17(0.25)
 C18(0.25) H18(0.25) C19(0.25) H19(0.25) C20(0.25) H20(0.25)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C13(H13), C14(H14), C17(H17), C18(H18),
 C19(H19), C20(H20)
7.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.26192(2) 0.33886(2) 0.33886(2) 0.03502(18) Uani 1 2 d DS TU P . .
Zr2 Zr 0.23704(2) 0.23704(2) 0.31410(2) 0.03998(18) Uani 1 2 d DS TU P . .
O1 O 0.20838(8) 0.37869(8) 0.32129(9) 0.0512(7) Uani 1 1 d . U . . .
O2 O 0.19431(8) 0.36419(9) 0.25492(9) 0.0513(7) Uani 1 1 d . U . . .
O5 O 0.27535(9) 0.35973(14) 0.27535(9) 0.0513(10) Uani 1 2 d S TU P . .
O6 O 0.32296(12) 0.32296(12) 0.32296(12) 0.0347(13) Uani 1 6 d S TU P . .
O7 O 0.23297(13) 0.29883(9) 0.29883(9) 0.0496(10) Uani 1 2 d S TU P . .
O8 O 0.24588(13) 0.24588(13) 0.24588(13) 0.0445(15) Uani 1 6 d S TU P . .
C1 C 0.18678(12) 0.38168(12) 0.28907(14) 0.0472(10) Uani 1 1 d . U . . .
C2 C 0.14901(11) 0.40790(12) 0.29184(14) 0.0478(10) Uani 1 1 d . U . . .
C3 C 0.13507(14) 0.42238(15) 0.32887(16) 0.0644(12) Uani 1 1 d . U . . .
H3 H 0.149713 0.416645 0.352862 0.077 Uiso 1 1 calc R U . . .
C4 C 0.09904(13) 0.44569(15) 0.33089(17) 0.0678(13) Uani 1 1 d . U . . .
H4 H 0.089918 0.455137 0.356388 0.081 Uiso 1 1 calc R U . . .
C5 C 0.07685(11) 0.45499(12) 0.29649(16) 0.0516(10) Uani 1 1 d . U . . .
C6 C 0.09136(14) 0.44120(16) 0.25980(17) 0.0706(13) Uani 1 1 d . U . . .
H6 H 0.077184 0.447963 0.235794 0.085 Uiso 1 1 calc R U . . .
C7 C 0.12685(14) 0.41723(16) 0.25699(16) 0.0697(13) Uani 1 1 d . U . . .
H7 H 0.135568 0.407506 0.231451 0.084 Uiso 1 1 calc R U . . .
C8 C 0.03741(11) 0.47876(12) 0.29860(15) 0.0529(11) Uani 1 1 d . U . . .
C9 C 0.000000 0.45659(17) 0.2995(2) 0.0618(17) Uani 1 2 d S TU P . .
C10 C 0.000000 0.40954(18) 0.2996(3) 0.086(3) Uani 1 2 d S TU P . .
H10A H 0.008416 0.399604 0.273050 0.129 Uiso 0.5 1 calc R U P A -1
H10B H -0.027259 0.399686 0.305688 0.129 Uiso 0.5 1 calc R U P A -1
H10C H 0.018844 0.399723 0.320264 0.129 Uiso 0.5 1 calc R U P A -1
O3 O 0.2367(3) 0.1744(2) 0.2877(3) 0.114(3) Uani 0.6667 1 d D U P . 1
N1 N 0.2815(2) 0.0265(3) 0.2815(2) 0.270(7) Uani 0.6667 2 d DS TU P . 1
C11 C 0.26462(18) 0.1558(3) 0.26462(18) 0.144(4) Uani 0.6667 2 d DS TU P . 1
C12 C 0.27047(14) 0.1110(3) 0.27047(14) 0.183(5) Uani 0.6667 2 d DS TU P . 1
C13 C 0.24697(17) 0.0901(3) 0.29943(17) 0.227(5) Uani 0.6667 1 d D U P . 1
H13 H 0.227578 0.104242 0.315124 0.272 Uiso 0.6667 1 calc R U P . 1
C14 C 0.2524(2) 0.0478(3) 0.3050(2) 0.257(6) Uani 0.6667 1 d D U P . 1
H14 H 0.236659 0.033749 0.324462 0.308 Uiso 0.6667 1 calc R U P . 1
O3A O 0.2249(4) 0.1709(4) 0.2965(7) 0.125(5) Uani 0.3333 1 d D U P . 2
O4A O 0.28273(18) 0.40278(15) 0.3495(2) 0.0750(17) Uani 0.75 1 d D U P B 2
O4 O 0.2966(4) 0.3995(4) 0.3424(6) 0.083(4) Uani 0.25 1 d D U P B -1
N2 N 0.3692(5) 0.5282(4) 0.3904(5) 0.229(7) Uani 0.25 1 d D U P B -1
C15 C 0.3283(4) 0.4183(5) 0.3284(4) 0.118(5) Uani 0.125 1 d D U P B -1
C16 C 0.3404(5) 0.4563(4) 0.3519(5) 0.171(6) Uani 0.125 1 d D U P B -1
C17 C 0.3202(4) 0.4716(5) 0.3865(5) 0.200(6) Uani 0.25 1 d D U P B -1
H17 H 0.297153 0.458052 0.396795 0.240 Uiso 0.25 1 calc R U P B -1
C18 C 0.3345(5) 0.5076(5) 0.4058(4) 0.220(7) Uani 0.25 1 d D U P B -1
H18 H 0.320960 0.517762 0.428952 0.264 Uiso 0.25 1 calc R U P B -1
C19 C 0.3892(4) 0.5125(5) 0.3558(5) 0.219(7) Uani 0.25 1 d D U P B -1
H19 H 0.412248 0.525983 0.345358 0.263 Uiso 0.25 1 calc R U P B -1
C20 C 0.3746(5) 0.4765(5) 0.3366(4) 0.200(6) Uani 0.25 1 d D U P B -1
H20 H 0.388126 0.466202 0.313462 0.240 Uiso 0.25 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Zr1 3.5278(7) 5 ?
Zr1 Zr2 3.4919(6) 9 ?
Zr1 Zr2 3.4918(6) . ?
Zr1 O1 2.237(2) 43 ?
Zr1 O1 2.237(2) . ?
Zr1 O5 2.211(2) 5 ?
Zr1 O5 2.211(2) . ?
Zr1 O6 2.1090(18) . ?
Zr1 O7 2.062(4) . ?
Zr1 O4A 2.206(5) 43 ?
Zr1 O4A 2.206(5) . ?
Zr1 O4 2.267(11) . ?
Zr2 O2 2.212(3) 43 ?
Zr2 O2 2.212(3) 5 ?
Zr2 O5 2.297(5) 5 ?
Zr2 O7 2.068(2) 5 ?
Zr2 O7 2.068(2) . ?
Zr2 O8 2.249(3) . ?
Zr2 O3 2.204(7) 38 ?
Zr2 O3 2.204(7) . ?
Zr2 O3A 2.255(13) 38 ?
Zr2 O3A 2.255(13) . ?
O1 C1 1.261(5) . ?
O2 C1 1.268(5) . ?
C1 C2 1.494(5) . ?
C2 C3 1.366(6) . ?
C2 C7 1.373(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(7) . ?
C5 C6 1.355(6) . ?
C5 C8 1.494(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(6) . ?
C7 H7 0.9300 . ?
C8 C8 1.377(8) 27_565 ?
C8 C9 1.410(4) . ?
C9 C10 1.525(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O3 C11 1.319(7) . ?
N1 N1 1.72(2) 27 ?
N1 C14 1.396(6) 48 ?
N1 C14 1.396(6) . ?
C11 C12 1.477(9) . ?
C12 C13 1.387(6) . ?
C12 C13 1.387(6) 48 ?
C13 H13 0.9300 . ?
C13 C14 1.395(7) . ?
C14 H14 0.9300 . ?
O4 C15 1.278(10) . ?
N2 C18 1.399(8) . ?
N2 C19 1.391(8) . ?
C15 C16 1.499(10) . ?
C16 C17 1.390(8) . ?
C16 C20 1.382(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.403(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.406(8) . ?
C20 H20 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
Zr2 Zr1 Zr1 90.048(8) 9 5 ?
Zr2 Zr1 Zr1 59.658(8) . 5 ?
Zr2 Zr1 Zr2 60.792(17) . 9 ?
O1 Zr1 Zr1 111.62(7) 43 5 ?
O1 Zr1 Zr1 163.10(8) . 5 ?
O1 Zr1 Zr2 73.31(8) . 9 ?
O1 Zr1 Zr2 107.94(8) . . ?
O1 Zr1 Zr2 107.94(8) 43 9 ?
O1 Zr1 Zr2 73.31(8) 43 . ?
O1 Zr1 O1 72.07(13) . 43 ?
O1 Zr1 O4 84.1(4) . . ?
O1 Zr1 O4 125.2(4) 43 . ?
O5 Zr1 Zr1 37.07(8) 5 5 ?
O5 Zr1 Zr1 94.42(8) . 5 ?
O5 Zr1 Zr2 96.94(12) . . ?
O5 Zr1 Zr2 96.95(12) 5 9 ?
O5 Zr1 Zr2 40.13(12) . 9 ?
O5 Zr1 Zr2 40.13(12) 5 . ?
O5 Zr1 O1 74.87(10) . . ?
O5 Zr1 O1 74.87(10) 5 43 ?
O5 Zr1 O1 140.22(12) . 43 ?
O5 Zr1 O1 140.22(12) 5 . ?
O5 Zr1 O5 122.1(2) . 5 ?
O5 Zr1 O4 71.6(5) . . ?
O5 Zr1 O4 133.9(5) 5 . ?
O6 Zr1 Zr1 33.24(7) . 5 ?
O6 Zr1 Zr2 85.96(15) . . ?
O6 Zr1 Zr2 85.96(15) . 9 ?
O6 Zr1 O1 143.79(7) . . ?
O6 Zr1 O1 143.79(7) . 43 ?
O6 Zr1 O5 70.26(10) . . ?
O6 Zr1 O5 70.26(10) . 5 ?
O6 Zr1 O4A 88.9(2) . 43 ?
O6 Zr1 O4A 88.9(2) . . ?
O6 Zr1 O4 76.0(4) . . ?
O7 Zr1 Zr1 82.92(9) . 5 ?
O7 Zr1 Zr2 32.32(4) . . ?
O7 Zr1 Zr2 32.32(3) . 9 ?
O7 Zr1 O1 81.37(12) . . ?
O7 Zr1 O1 81.37(12) . 43 ?
O7 Zr1 O5 72.31(13) . 5 ?
O7 Zr1 O5 72.31(13) . . ?
O7 Zr1 O6 96.9(2) . . ?
O7 Zr1 O4A 145.97(16) . 43 ?
O7 Zr1 O4A 145.97(16) . . ?
O7 Zr1 O4 143.5(5) . . ?
O4A Zr1 Zr1 83.92(16) 43 5 ?
O4A Zr1 Zr1 116.61(14) . 5 ?
O4A Zr1 Zr2 173.96(17) 43 9 ?
O4A Zr1 Zr2 115.72(17) . 9 ?
O4A Zr1 Zr2 115.72(17) 43 . ?
O4A Zr1 Zr2 173.96(17) . . ?
O4A Zr1 O1 74.62(16) 43 43 ?
O4A Zr1 O1 112.73(18) . 43 ?
O4A Zr1 O1 74.62(16) . . ?
O4A Zr1 O1 112.73(18) 43 . ?
O4A Zr1 O5 140.06(19) . 5 ?
O4A Zr1 O5 140.06(19) 43 . ?
O4A Zr1 O5 78.3(2) . . ?
O4A Zr1 O5 78.3(2) 43 5 ?
O4A Zr1 O4A 67.3(3) 43 . ?
O4 Zr1 Zr1 105.2(4) . 5 ?
O4 Zr1 Zr2 161.0(3) . . ?
O4 Zr1 Zr2 111.2(5) . 9 ?
Zr1 Zr2 Zr1 60.683(16) 5 . ?
O2 Zr2 Zr1 111.26(8) 5 . ?
O2 Zr2 Zr1 74.22(8) 43 . ?
O2 Zr2 Zr1 111.26(8) 43 5 ?
O2 Zr2 Zr1 74.22(8) 5 5 ?
O2 Zr2 O2 77.83(14) 43 5 ?
O2 Zr2 O5 73.97(11) 43 5 ?
O2 Zr2 O5 73.97(11) 5 5 ?
O2 Zr2 O8 140.23(8) 5 . ?
O2 Zr2 O8 140.23(8) 43 . ?
O2 Zr2 O3A 109.0(5) 5 38 ?
O2 Zr2 O3A 109.0(5) 43 . ?
O2 Zr2 O3A 68.6(5) 5 . ?
O2 Zr2 O3A 68.6(5) 43 38 ?
O5 Zr2 Zr1 38.34(5) 5 . ?
O5 Zr2 Zr1 38.34(5) 5 5 ?
O7 Zr2 Zr1 83.78(12) . 5 ?
O7 Zr2 Zr1 32.21(11) . . ?
O7 Zr2 Zr1 32.21(11) 5 5 ?
O7 Zr2 Zr1 83.78(12) 5 . ?
O7 Zr2 O2 143.06(14) . 5 ?
O7 Zr2 O2 83.22(12) . 43 ?
O7 Zr2 O2 143.06(14) 5 43 ?
O7 Zr2 O2 83.22(12) 5 5 ?
O7 Zr2 O5 70.41(13) 5 5 ?
O7 Zr2 O5 70.41(13) . 5 ?
O7 Zr2 O7 93.8(2) 5 . ?
O7 Zr2 O8 69.45(15) 5 . ?
O7 Zr2 O8 69.45(15) . . ?
O7 Zr2 O3 81.5(2) . 38 ?
O7 Zr2 O3 143.0(3) 5 38 ?
O7 Zr2 O3 81.5(2) 5 . ?
O7 Zr2 O3 143.0(3) . . ?
O7 Zr2 O3A 92.8(4) 5 . ?
O7 Zr2 O3A 148.2(5) . . ?
O7 Zr2 O3A 148.2(5) 5 38 ?
O7 Zr2 O3A 92.8(4) . 38 ?
O8 Zr2 Zr1 94.36(15) . 5 ?
O8 Zr2 Zr1 94.36(15) . . ?
O8 Zr2 O5 119.71(19) . 5 ?
O8 Zr2 O3A 84.0(6) . . ?
O8 Zr2 O3A 84.0(6) . 38 ?
O3 Zr2 Zr1 107.9(2) . 5 ?
O3 Zr2 Zr1 164.0(2) . . ?
O3 Zr2 Zr1 164.0(2) 38 5 ?
O3 Zr2 Zr1 107.9(2) 38 . ?
O3 Zr2 O2 121.6(2) 38 5 ?
O3 Zr2 O2 73.1(3) . 5 ?
O3 Zr2 O2 73.1(3) 38 43 ?
O3 Zr2 O2 121.6(2) . 43 ?
O3 Zr2 O5 138.7(2) 38 5 ?
O3 Zr2 O5 138.7(2) . 5 ?
O3 Zr2 O8 74.7(3) . . ?
O3 Zr2 O8 74.7(3) 38 . ?
O3 Zr2 O3 80.8(5) 38 . ?
O3 Zr2 O3A 12.6(6) 38 38 ?
O3 Zr2 O3A 74.7(3) . 38 ?
O3A Zr2 Zr1 176.5(4) 38 5 ?
O3A Zr2 Zr1 116.3(3) . 5 ?
O3A Zr2 Zr1 176.5(4) . . ?
O3A Zr2 Zr1 116.3(3) 38 . ?
O3A Zr2 O5 140.5(4) 38 5 ?
O3A Zr2 O5 140.5(4) . 5 ?
C1 O1 Zr1 133.3(3) . . ?
C1 O2 Zr2 132.7(2) . 9 ?
Zr1 O5 Zr1 105.87(15) . 9 ?
Zr1 O5 Zr2 101.54(14) . 9 ?
Zr1 O5 Zr2 101.54(14) 9 9 ?
Zr1 O6 Zr1 113.51(14) . 5 ?
Zr1 O6 Zr1 113.51(14) . 9 ?
Zr1 O6 Zr1 113.51(14) 5 9 ?
Zr1 O7 Zr2 115.47(12) . . ?
Zr1 O7 Zr2 115.47(12) . 9 ?
Zr2 O7 Zr2 117.38(19) . 9 ?
Zr2 O8 Zr2 103.6(2) . 9 ?
Zr2 O8 Zr2 103.6(2) . 5 ?
Zr2 O8 Zr2 103.6(2) 9 5 ?
O1 C1 O2 125.6(3) . . ?
O1 C1 C2 116.7(4) . . ?
O2 C1 C2 117.7(4) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 C7 118.3(4) . . ?
C7 C2 C1 120.3(4) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.7(5) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C8 121.9(4) . . ?
C6 C5 C4 117.6(4) . . ?
C6 C5 C8 120.5(4) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 121.9(5) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C6 120.1(5) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C8 C8 C5 121.0(2) 27_565 . ?
C8 C8 C9 120.6(2) 27_565 . ?
C9 C8 C5 118.3(4) . . ?
C8 C9 C8 118.7(5) 28 . ?
C8 C9 C10 120.6(2) 28 . ?
C8 C9 C10 120.6(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 O3 Zr2 129.7(6) . . ?
C14 N1 N1 119.7(3) . 27 ?
C14 N1 N1 119.7(3) 48 27 ?
C14 N1 C14 119.6(7) . 48 ?
O3 C11 O3 124.6(11) 48 . ?
O3 C11 C12 117.7(5) 48 . ?
O3 C11 C12 117.7(5) . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 C11 119.9(3) 48 . ?
C13 C12 C13 120.3(6) 48 . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(5) . . ?
C14 C13 H13 120.0 . . ?
N1 C14 H14 120.0 . . ?
C13 C14 N1 120.1(5) . . ?
C13 C14 H14 120.0 . . ?
C15 O4 Zr1 142.7(12) . . ?
C19 N2 C18 119.2(5) . . ?
O4 C15 C16 115.0(13) . . ?
C17 C16 C15 125.5(15) . . ?
C20 C16 C15 114.6(15) . . ?
C20 C16 C17 119.9(5) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
N2 C18 C17 120.2(5) . . ?
N2 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N2 C19 H19 119.8 . . ?
N2 C19 C20 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C16 C20 C19 120.3(5) . . ?
C16 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 O1 C1 O2 -9.0(6) . . . . ?
Zr1 O1 C1 C2 170.6(2) . . . . ?
Zr1 O4 C15 C16 -165.0(14) . . . . ?
Zr2 O2 C1 O1 13.4(6) 9 . . . ?
Zr2 O2 C1 C2 -166.2(3) 9 . . . ?
Zr2 O3 C11 O3 -35.0(6) . . . 48 ?
Zr2 O3 C11 C12 145.0(6) . . . . ?
O1 C1 C2 C3 -10.2(6) . . . . ?
O1 C1 C2 C7 171.3(4) . . . . ?
O2 C1 C2 C3 169.4(4) . . . . ?
O2 C1 C2 C7 -9.1(6) . . . . ?
C1 C2 C3 C4 -177.9(4) . . . . ?
C1 C2 C7 C6 179.1(5) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C3 C2 C7 C6 0.6(7) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C3 C4 C5 C8 177.9(4) . . . . ?
C4 C5 C6 C7 2.1(7) . . . . ?
C4 C5 C8 C8 86.0(4) . . . 27_565 ?
C4 C5 C8 C9 -95.6(6) . . . . ?
C5 C6 C7 C2 -2.0(8) . . . . ?
C5 C8 C9 C8 -175.6(4) . . . 28 ?
C5 C8 C9 C10 1.8(11) . . . . ?
C6 C5 C8 C8 -95.3(4) . . . 27_565 ?
C6 C5 C8 C9 83.1(7) . . . . ?
C7 C2 C3 C4 0.6(7) . . . . ?
C8 C5 C6 C7 -176.7(4) . . . . ?
C8 C8 C9 C8 2.8(9) 27_565 . . 28 ?
C8 C8 C9 C10 -179.8(6) 27_565 . . . ?
O3 C11 C12 C13 -0.01(12) 48 . . 48 ?
O3 C11 C12 C13 0.01(12) . . . . ?
O3 C11 C12 C13 -179.99(7) 48 . . . ?
O3 C11 C12 C13 179.99(7) . . . 48 ?
N1 N1 C14 C13 -167.9(2) 27 . . . ?
C11 C12 C13 C14 180.00(7) . . . . ?
C12 C13 C14 N1 -0.01(10) . . . . ?
C13 C12 C13 C14 0.01(13) 48 . . . ?
C14 N1 C14 C13 0.00(10) 48 . . . ?
O4 C15 C16 C17 0.00(11) . . . . ?
O4 C15 C16 C20 180.00(6) . . . . ?
N2 C19 C20 C16 0.01(13) . . . . ?
C15 C16 C17 C18 -179.99(8) . . . . ?
C15 C16 C20 C19 179.99(8) . . . . ?
C16 C17 C18 N2 0.00(13) . . . . ?
C17 C16 C20 C19 -0.01(14) . . . . ?
C18 N2 C19 C20 -0.01(10) . . . . ?
C19 N2 C18 C17 0.01(10) . . . . ?
C20 C16 C17 C18 0.01(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_SIFE-1-BPYDC(Cu)
_database_code_depnum_ccdc_archive 'CCDC 2353448'
loop_
_audit_author_name
_audit_author_address
'Liang-Liang Zhang'
;Fujian Normal University
China
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H39 Cu0.448 N6 O32 Zr6'
_chemical_formula_sum            'C72 H39 Cu0.45 N6 O32 Zr6'
_chemical_formula_weight         2075.88
_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'
Cu Cu 0.3201 1.2651 '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      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -z, y'
'x, z, -y'
'z, y, -x'
'-z, y, x'
'-y, x, z'
'y, -x, z'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'x, -y, -z'
'-x, y, -z'
'-x, -y, z'
'y, x, -z'
'-y, -x, -z'
'z, -y, x'
'-z, -y, -x'
'-x, z, y'
'-x, -z, -y'
'-x, -y, -z'
'-x, z, -y'
'-x, -z, y'
'-z, -y, x'
'z, -y, -x'
'y, -x, -z'
'-y, x, -z'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-x, y, z'
'x, -y, z'
'x, y, -z'
'-y, -x, z'
'y, x, z'
'-z, y, -x'
'z, y, x'
'x, -z, -y'
'x, z, y'

_cell_length_a                   32.2803(17)
_cell_length_b                   32.2803(17)
_cell_length_c                   32.2803(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     33637(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6504
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8176
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1691
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            61324
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.275
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3418
_reflns_number_total             5607
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.588
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         5607
_refine_ls_number_restraints     378
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0817
_refine_ls_restrained_S_all      1.132
_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)+(0.1438P)²+31.5830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2281
_refine_ls_wR_factor_ref         0.2555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C00H \\sim C00H \\sim C00H \\sim C00H \\sim C00D \\sim C00D \\sim C00D \\sim
C00D \\sim C00J \\sim C00J \\sim C00J \\sim C00J \\sim C00I \\sim C00I \\sim
C00I \\sim C00I \\sim C00N \\sim C00N \\sim C00M \\sim C00M \\sim C00E \\sim
C00E \\sim C00E \\sim C00E \\sim C00G \\sim C00G \\sim C00G \\sim C00G \\sim
C00K \\sim C00K \\sim C00K \\sim C00K \\sim C00C \\sim C00C \\sim C00C \\sim
C00C \\sim C00F \\sim C00F \\sim C00F \\sim C00F \\sim C00P \\sim C00P \\sim
C00L \\sim C00L \\sim C00L \\sim C00L \\sim C00S \\sim C00S \\sim C00S \\sim
C00S \\sim N00Q \\sim N00Q \\sim N00Q \\sim N00Q \\sim O003 \\sim O003 \\sim
O004 \\sim O004 \\sim O005 \\sim O005 \\sim O005 \\sim O005 \\sim O006 \\sim
O006 \\sim O006 \\sim O006 \\sim O007 \\sim O007 \\sim O008 \\sim O008 \\sim
O008 \\sim O008 \\sim O00A \\sim O00A \\sim O00A \\sim O00A \\sim O00B \\sim
O00B \\sim O00B \\sim O00B: within 3.7A with sigma of 0.005 and sigma for
terminal atoms of 0.001 within 3.7A
C00H \\sim C00D \\sim C00J \\sim C00I \\sim C00N \\sim C00M \\sim C00E \\sim
C00G \\sim C00K \\sim C00C \\sim C00F \\sim C00P \\sim C00L \\sim C00S \\sim
N00Q \\sim O003 \\sim O004 \\sim O005 \\sim O006 \\sim O007 \\sim O008 \\sim
O00A \\sim O00B: within 3.7A with sigma of 0.005 and sigma for terminal atoms
of 0.001 within 3.7A
3. Others
 Fixed Sof: H00A(0.5) H00B(0.5) H00C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00I(H00I), C00L(H00L), C00S(H00S)
4.b Idealised Me refined as rotating group:
 C00K(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr01 Zr 0.83980(2) 0.16020(2) 0.23742(3) 0.0378(3) Uani 1 2 d S T P . .
Zr02 Zr 0.73723(2) 0.18594(3) 0.26277(2) 0.0438(3) Uani 1 2 d S T P . .
O003 O 0.8224(2) 0.1776(2) 0.1776(2) 0.0582(16) Uani 1 6 d S TU P . .
O004 O 0.79890(17) 0.20110(17) 0.2654(2) 0.0641(13) Uani 1 2 d S TU P . .
O005 O 0.77633(15) 0.1386(2) 0.22367(15) 0.0573(11) Uani 1 2 d S TU P . .
O006 O 0.70823(15) 0.12107(15) 0.17827(17) 0.0627(10) Uani 1 1 d . U . . .
O007 O 0.7446(3) 0.2554(3) 0.2554(3) 0.0766(18) Uani 1 6 d S TU P . .
O008 O 0.69476(15) 0.13619(16) 0.24501(17) 0.0633(10) Uani 1 1 d . U . . .
O00A O 0.7361(2) 0.2108(2) 0.32720(19) 0.0943(14) Uani 1 1 d . U . . .
O00B O 0.84983(19) 0.09598(17) 0.21465(18) 0.0794(14) Uani 1 1 d . U . . .
C00H C 0.5914(2) 0.0585(2) 0.2408(3) 0.0684(9) Uani 1 1 d . U . . .
H00H H 0.5768 0.0518 0.2648 0.082 Uiso 1 1 calc R U . . .
C00D C 0.6490(2) 0.0920(2) 0.2089(3) 0.0632(11) Uani 1 1 d . U . . .
C00J C 0.6362(2) 0.0764(2) 0.1711(3) 0.0665(11) Uani 1 1 d . U . . .
H00J H 0.6520 0.0809 0.1475 0.080 Uiso 1 1 calc R U . . .
C00I C 0.5993(2) 0.0540(2) 0.1687(3) 0.0684(9) Uani 1 1 d . U . . .
H00I H 0.5896 0.0451 0.1431 0.082 Uiso 1 1 calc R U . . .
C00N C 0.7674(4) 0.2326(4) 0.3926(5) 0.1118(18) Uani 1 2 d S TU P . .
N00Q N 0.7963(3) 0.2559(3) 0.4593(3) 0.128(2) Uani 1 1 d . U . . .
C00M C 0.7637(3) 0.2363(3) 0.3457(5) 0.0930(16) Uani 1 2 d S TU P . .
C00E C 0.5777(2) 0.0450(2) 0.2032(3) 0.0672(9) Uani 1 1 d . U . . .
Cu00 Cu 0.8137(6) 0.2751(7) 0.5000 0.167(12) Uani 0.149(8) 2 d S T . . .
C00G C 0.5374(2) 0.0211(2) 0.2015(3) 0.0673(10) Uani 1 1 d . U . . .
C00K C 0.5000 0.0918(3) 0.2010(4) 0.0679(9) Uani 1 2 d S TU P . .
H00A H 0.5136 0.1002 0.2260 0.102 Uiso 0.5 1 calc R U P A -1
H00B H 0.4720 0.1017 0.2011 0.102 Uiso 0.5 1 calc R U P A -1
H00C H 0.5144 0.1032 0.1776 0.102 Uiso 0.5 1 calc R U P A -1
C00C C 0.6865(2) 0.1188(2) 0.2108(3) 0.0625(12) Uani 1 1 d . U . . .
C00F C 0.5000 0.0434(3) 0.1980(4) 0.0675(10) Uani 1 2 d S TU P . .
C00P C 0.7694(4) 0.2306(4) 0.4741(5) 0.120(2) Uani 1 2 d S TU P . .
C00L C 0.6279(2) 0.0827(2) 0.2433(3) 0.0674(11) Uani 1 1 d . U . . .
H00L H 0.6373 0.0920 0.2689 0.081 Uiso 1 1 calc R U . . .
C00S C 0.7944(4) 0.2590(4) 0.4129(3) 0.1136(17) Uani 1 1 d . U . . .
H00S H 0.8107 0.2778 0.3985 0.136 Uiso 1 1 calc R U . . .
C1 C 0.90676(17) 0.09324(17) 0.2169(4) 0.052(3) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr01 Zr01 3.5250(13) 12_656 ?
Zr01 Zr01 3.5250(13) 13_665 ?
Zr01 Zr02 3.5105(12) . ?
Zr01 Zr02 3.5106(12) 12_656 ?
Zr01 O003 2.088(3) . ?
Zr01 O004 2.074(8) . ?
Zr01 O005 2.209(4) 12_656 ?
Zr01 O005 2.209(4) . ?
Zr01 O006 2.239(5) 45_656 ?
Zr01 O006 2.239(5) 12_656 ?
Zr01 O00B 2.223(6) . ?
Zr01 O00B 2.223(6) 43_665 ?
Zr02 Zr01 3.5105(12) 13_665 ?
Zr02 Zr02 3.5076(15) 13_665 ?
Zr02 Zr02 3.5076(15) 12_656 ?
Zr02 O004 2.052(4) 13_665 ?
Zr02 O004 2.052(4) . ?
Zr02 O005 2.350(8) . ?
Zr02 O007 2.267(7) . ?
Zr02 O008 2.188(5) . ?
Zr02 O008 2.188(5) 45_656 ?
Zr02 O00A 2.229(6) 45_656 ?
Zr02 O00A 2.229(6) . ?
O003 Zr01 2.088(3) 13_665 ?
O003 Zr01 2.088(3) 12_656 ?
O004 Zr02 2.052(4) 12_656 ?
O005 Zr01 2.209(4) 13_665 ?
O006 Zr01 2.239(5) 13_665 ?
O006 C00C 1.265(9) . ?
O007 Zr02 2.267(7) 12_656 ?
O007 Zr02 2.267(7) 13_665 ?
O008 C00C 1.267(9) . ?
O00A C00M 1.352(9) . ?
O00B C1 1.841(8) . ?
C00H H00H 0.9300 . ?
C00H C00E 1.364(11) . ?
C00H C00L 1.418(10) . ?
C00D C00J 1.382(11) . ?
C00D C00C 1.489(10) . ?
C00D C00L 1.335(11) . ?
C00J H00J 0.9300 . ?
C00J C00I 1.397(10) . ?
C00I H00I 0.9300 . ?
C00I C00E 1.345(11) . ?
C00N C00M 1.52(2) . ?
C00N C00S 1.385(13) . ?
C00N C00S 1.385(13) 43_665 ?
N00Q Cu00 1.559(14) . ?
N00Q C00P 1.286(11) . ?
N00Q C00S 1.499(14) . ?
C00M O00A 1.352(9) 43_665 ?
C00E C00G 1.513(10) . ?
Cu00 N00Q 1.559(14) 42_556 ?
Cu00 C00P 2.193(19) 42_556 ?
Cu00 C00P 2.193(19) . ?
C00G C00G 1.365(14) 41 ?
C00G C00F 1.409(9) . ?
C00K H00A 0.9600 . ?
C00K H00B 0.9600 . ?
C00K H00C 0.9600 . ?
C00K C00F 1.565(15) . ?
C00F C00G 1.409(9) 40_655 ?
C00P N00Q 1.286(11) 43_665 ?
C00P Cu00 2.193(19) 43_665 ?
C00P C00P 1.67(3) 42_556 ?
C00L H00L 0.9300 . ?
C00S H00S 0.9300 . ?
C1 O00B 1.841(8) 43_665 ?

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 Zr01 60.0 13_665 12_656 ?
Zr02 Zr01 Zr01 59.863(15) 12_656 12_656 ?
Zr02 Zr01 Zr01 59.862(15) . 13_665 ?
Zr02 Zr01 Zr01 89.856(16) . 12_656 ?
Zr02 Zr01 Zr01 89.856(16) 12_656 13_665 ?
Zr02 Zr01 Zr02 59.94(3) . 12_656 ?
O003 Zr01 Zr01 32.41(12) . 13_665 ?
O003 Zr01 Zr01 32.41(12) . 12_656 ?
O003 Zr01 Zr02 84.1(3) . . ?
O003 Zr01 Zr02 84.1(3) . 12_656 ?
O003 Zr01 O005 69.48(18) . . ?
O003 Zr01 O005 69.48(18) . 12_656 ?
O003 Zr01 O006 143.73(14) . 12_656 ?
O003 Zr01 O006 143.73(14) . 45_656 ?
O003 Zr01 O00B 89.1(3) . . ?
O003 Zr01 O00B 89.1(3) . 43_665 ?
O004 Zr01 Zr01 81.82(16) . 12_656 ?
O004 Zr01 Zr01 81.82(16) . 13_665 ?
O004 Zr01 Zr02 31.51(6) . . ?
O004 Zr01 Zr02 31.50(6) . 12_656 ?
O004 Zr01 O003 93.4(4) . . ?
O004 Zr01 O005 72.4(2) . . ?
O004 Zr01 O005 72.4(2) . 12_656 ?
O004 Zr01 O006 81.5(2) . 45_656 ?
O004 Zr01 O006 81.5(2) . 12_656 ?
O004 Zr01 O00B 146.12(15) . 43_665 ?
O004 Zr01 O00B 146.12(15) . . ?
O005 Zr01 Zr01 37.08(13) . 13_665 ?
O005 Zr01 Zr01 37.08(13) 12_656 12_656 ?
O005 Zr01 Zr01 94.65(13) . 12_656 ?
O005 Zr01 Zr01 94.66(13) 12_656 13_665 ?
O005 Zr01 Zr02 41.1(2) 12_656 12_656 ?
O005 Zr01 Zr02 41.1(2) . . ?
O005 Zr01 Zr02 97.18(19) . 12_656 ?
O005 Zr01 Zr02 97.19(19) 12_656 . ?
O005 Zr01 O005 123.0(3) . 12_656 ?
O005 Zr01 O006 74.79(18) 12_656 12_656 ?
O005 Zr01 O006 139.7(2) 12_656 45_656 ?
O005 Zr01 O006 139.7(2) . 12_656 ?
O005 Zr01 O006 74.80(18) . 45_656 ?
O005 Zr01 O00B 138.8(2) . 43_665 ?
O005 Zr01 O00B 138.8(2) 12_656 . ?
O005 Zr01 O00B 77.0(2) 12_656 43_665 ?
O005 Zr01 O00B 77.0(2) . . ?
O006 Zr01 Zr01 111.71(13) 12_656 12_656 ?
O006 Zr01 Zr01 162.35(15) 45_656 12_656 ?
O006 Zr01 Zr01 111.71(13) 45_656 13_665 ?
O006 Zr01 Zr01 162.35(15) 12_656 13_665 ?
O006 Zr01 Zr02 72.85(15) 12_656 12_656 ?
O006 Zr01 Zr02 106.72(15) 45_656 12_656 ?
O006 Zr01 Zr02 72.85(15) 45_656 . ?
O006 Zr01 Zr02 106.72(15) 12_656 . ?
O006 Zr01 O006 71.3(3) 12_656 45_656 ?
O00B Zr01 Zr01 115.19(15) 43_665 13_665 ?
O00B Zr01 Zr01 82.49(15) . 13_665 ?
O00B Zr01 Zr01 82.49(15) 43_665 12_656 ?
O00B Zr01 Zr01 115.19(15) . 12_656 ?
O00B Zr01 Zr02 172.33(16) 43_665 . ?
O00B Zr01 Zr02 115.79(16) . . ?
O00B Zr01 Zr02 172.33(15) . 12_656 ?
O00B Zr01 Zr02 115.79(16) 43_665 12_656 ?
O00B Zr01 O006 114.8(2) 43_665 45_656 ?
O00B Zr01 O006 76.8(2) 43_665 12_656 ?
O00B Zr01 O006 114.8(2) . 12_656 ?
O00B Zr01 O006 76.8(2) . 45_656 ?
O00B Zr01 O00B 67.6(3) . 43_665 ?
Zr01 Zr02 Zr01 60.27(3) 13_665 . ?
Zr02 Zr02 Zr01 90.143(16) 12_656 13_665 ?
Zr02 Zr02 Zr01 60.029(17) 12_656 . ?
Zr02 Zr02 Zr01 60.029(17) 13_665 13_665 ?
Zr02 Zr02 Zr01 90.144(16) 13_665 . ?
Zr02 Zr02 Zr02 60.0 12_656 13_665 ?
O004 Zr02 Zr01 82.5(2) . 13_665 ?
O004 Zr02 Zr01 82.5(2) 13_665 . ?
O004 Zr02 Zr01 31.9(2) 13_665 13_665 ?
O004 Zr02 Zr01 31.9(2) . . ?
O004 Zr02 Zr02 81.98(18) . 13_665 ?
O004 Zr02 Zr02 81.97(18) 13_665 12_656 ?
O004 Zr02 Zr02 31.27(19) 13_665 13_665 ?
O004 Zr02 Zr02 31.27(19) . 12_656 ?
O004 Zr02 O004 91.3(4) 13_665 . ?
O004 Zr02 O005 69.9(2) . . ?
O004 Zr02 O005 69.9(2) 13_665 . ?
O004 Zr02 O007 70.5(3) 13_665 . ?
O004 Zr02 O007 70.5(3) . . ?
O004 Zr02 O008 142.5(3) 13_665 45_656 ?
O004 Zr02 O008 84.0(2) 13_665 . ?
O004 Zr02 O008 142.5(3) . . ?
O004 Zr02 O008 84.0(2) . 45_656 ?
O004 Zr02 O00A 83.8(3) . . ?
O004 Zr02 O00A 83.8(3) 13_665 45_656 ?
O004 Zr02 O00A 145.0(3) 13_665 . ?
O004 Zr02 O00A 145.0(3) . 45_656 ?
O005 Zr02 Zr01 38.21(9) . 13_665 ?
O005 Zr02 Zr01 38.20(9) . . ?
O005 Zr02 Zr02 94.59(13) . 13_665 ?
O005 Zr02 Zr02 94.59(13) . 12_656 ?
O007 Zr02 Zr01 96.3(3) . . ?
O007 Zr02 Zr01 96.3(3) . 13_665 ?
O007 Zr02 Zr02 39.3(2) . 13_665 ?
O007 Zr02 Zr02 39.3(2) . 12_656 ?
O007 Zr02 O005 122.0(4) . . ?
O008 Zr02 Zr01 110.86(15) . . ?
O008 Zr02 Zr01 74.05(15) 45_656 . ?
O008 Zr02 Zr01 74.05(15) . 13_665 ?
O008 Zr02 Zr01 110.86(15) 45_656 13_665 ?
O008 Zr02 Zr02 109.50(14) . 13_665 ?
O008 Zr02 Zr02 164.17(15) . 12_656 ?
O008 Zr02 Zr02 109.50(14) 45_656 12_656 ?
O008 Zr02 Zr02 164.17(15) 45_656 13_665 ?
O008 Zr02 O005 73.65(19) 45_656 . ?
O008 Zr02 O005 73.65(19) . . ?
O008 Zr02 O007 139.84(16) 45_656 . ?
O008 Zr02 O007 139.84(16) . . ?
O008 Zr02 O008 77.9(3) 45_656 . ?
O008 Zr02 O00A 119.9(2) 45_656 45_656 ?
O008 Zr02 O00A 119.9(2) . . ?
O008 Zr02 O00A 71.5(2) . 45_656 ?
O008 Zr02 O00A 71.5(2) 45_656 . ?
O00A Zr02 Zr01 108.51(18) 45_656 13_665 ?
O00A Zr02 Zr01 165.64(18) 45_656 . ?
O00A Zr02 Zr01 108.51(18) . . ?
O00A Zr02 Zr01 165.64(18) . 13_665 ?
O00A Zr02 Zr02 75.93(17) . 12_656 ?
O00A Zr02 Zr02 113.92(18) . 13_665 ?
O00A Zr02 Zr02 75.93(17) 45_656 13_665 ?
O00A Zr02 Zr02 113.92(18) 45_656 12_656 ?
O00A Zr02 O005 138.02(18) . . ?
O00A Zr02 O005 138.03(18) 45_656 . ?
O00A Zr02 O007 75.2(3) . . ?
O00A Zr02 O007 75.2(3) 45_656 . ?
O00A Zr02 O00A 80.9(4) . 45_656 ?
Zr01 O003 Zr01 115.2(2) 13_665 12_656 ?
Zr01 O003 Zr01 115.2(2) 13_665 . ?
Zr01 O003 Zr01 115.2(2) 12_656 . ?
Zr02 O004 Zr01 116.6(2) . . ?
Zr02 O004 Zr01 116.6(2) 12_656 . ?
Zr02 O004 Zr02 117.5(4) . 12_656 ?
Zr01 O005 Zr01 105.8(3) 13_665 . ?
Zr01 O005 Zr02 100.7(2) . . ?
Zr01 O005 Zr02 100.7(2) 13_665 . ?
C00C O006 Zr01 133.1(5) . 13_665 ?
Zr02 O007 Zr02 101.4(4) 12_656 . ?
Zr02 O007 Zr02 101.4(4) 12_656 13_665 ?
Zr02 O007 Zr02 101.4(4) 13_665 . ?
C00C O008 Zr02 133.3(5) . . ?
C00M O00A Zr02 128.4(8) . . ?
C1 O00B Zr01 100.2(3) . . ?
C00E C00H H00H 120.2 . . ?
C00E C00H C00L 119.7(8) . . ?
C00L C00H H00H 120.2 . . ?
C00J C00D C00C 119.4(8) . . ?
C00L C00D C00J 119.9(7) . . ?
C00L C00D C00C 120.7(8) . . ?
C00D C00J H00J 120.2 . . ?
C00D C00J C00I 119.5(8) . . ?
C00I C00J H00J 120.2 . . ?
C00J C00I H00I 119.7 . . ?
C00E C00I C00J 120.5(9) . . ?
C00E C00I H00I 119.7 . . ?
C00S C00N C00M 118.2(8) . . ?
C00S C00N C00M 118.2(8) 43_665 . ?
C00S C00N C00S 123.3(16) . 43_665 ?
C00P N00Q Cu00 100.4(11) . . ?
C00P N00Q C00S 112.8(12) . . ?
C00S N00Q Cu00 146.1(11) . . ?
O00A C00M O00A 127.4(13) 43_665 . ?
O00A C00M C00N 116.3(6) 43_665 . ?
O00A C00M C00N 116.3(6) . . ?
C00H C00E C00G 118.3(8) . . ?
C00I C00E C00H 120.0(7) . . ?
C00I C00E C00G 121.7(8) . . ?
N00Q Cu00 N00Q 115.1(15) 42_556 . ?
N00Q Cu00 C00P 35.2(7) 42_556 42_556 ?
N00Q Cu00 C00P 35.2(7) . . ?
N00Q Cu00 C00P 79.9(10) . 42_556 ?
N00Q Cu00 C00P 79.9(10) 42_556 . ?
C00P Cu00 C00P 44.7(9) 42_556 . ?
C00G C00G C00E 120.6(4) 41 . ?
C00G C00G C00F 120.7(5) 41 . ?
C00F C00G C00E 118.6(7) . . ?
H00A C00K H00B 109.5 . . ?
H00A C00K H00C 109.5 . . ?
H00B C00K H00C 109.5 . . ?
C00F C00K H00A 109.5 . . ?
C00F C00K H00B 109.5 . . ?
C00F C00K H00C 109.5 . . ?
O006 C00C O008 125.5(7) . . ?
O006 C00C C00D 116.8(8) . . ?
O008 C00C C00D 117.7(8) . . ?
C00G C00F C00G 117.8(10) . 40_655 ?
C00G C00F C00K 120.3(5) 40_655 . ?
C00G C00F C00K 120.3(5) . . ?
N00Q C00P N00Q 136.0(18) . 43_665 ?
N00Q C00P Cu00 44.4(6) . . ?
N00Q C00P Cu00 178.4(17) 43_665 . ?
N00Q C00P Cu00 44.4(6) 43_665 43_665 ?
N00Q C00P Cu00 178.4(17) . 43_665 ?
N00Q C00P C00P 112.0(9) . 42_556 ?
N00Q C00P C00P 112.0(9) 43_665 42_556 ?
Cu00 C00P Cu00 135.3(9) 43_665 . ?
C00P C00P Cu00 67.6(4) 42_556 . ?
C00P C00P Cu00 67.6(4) 42_556 43_665 ?
C00H C00L H00L 119.9 . . ?
C00D C00L C00H 120.1(8) . . ?
C00D C00L H00L 119.9 . . ?
C00N C00S N00Q 117.3(12) . . ?
C00N C00S H00S 121.4 . . ?
N00Q C00S H00S 121.4 . . ?
O00B C1 O00B 84.4(5) 43_665 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr01 O006 C00C O008 -9.8(12) 13_665 . . . ?
Zr01 O006 C00C C00D 172.4(5) 13_665 . . . ?
Zr01 O00B C1 O00B -22.1(5) . . . 43_665 ?
Zr02 O008 C00C O006 15.4(12) . . . . ?
Zr02 O008 C00C C00D -166.9(5) . . . . ?
Zr02 O00A C00M O00A 25(2) . . . 43_665 ?
Zr02 O00A C00M C00N -152.3(10) . . . . ?
C00H C00E C00G C00G -95.8(7) . . . 41 ?
C00H C00E C00G C00F 87.0(11) . . . . ?
C00D C00J C00I C00E -4.5(12) . . . . ?
C00J C00D C00C O006 -9.8(11) . . . . ?
C00J C00D C00C O008 172.3(7) . . . . ?
C00J C00D C00L C00H -3.0(12) . . . . ?
C00J C00I C00E C00H 1.1(12) . . . . ?
C00J C00I C00E C00G 179.4(7) . . . . ?
C00I C00E C00G C00G 85.9(8) . . . 41 ?
C00I C00E C00G C00F -91.3(11) . . . . ?
C00M C00N C00S N00Q 177.5(12) . . . . ?
C00E C00H C00L C00D -0.4(12) . . . . ?
C00E C00G C00F C00G -172.5(7) . . . 40_655 ?
C00E C00G C00F C00K -6.8(16) . . . . ?
Cu00 N00Q C00P N00Q -178(2) . . . 43_665 ?
Cu00 N00Q C00P C00P -2.5(13) . . . 42_556 ?
Cu00 N00Q C00S C00N -172(2) . . . . ?
C00G C00G C00F C00G 10.3(15) 41 . . 40_655 ?
C00G C00G C00F C00K 176.0(8) 41 . . . ?
C00C C00D C00J C00I -175.1(7) . . . . ?
C00C C00D C00L C00H 177.6(7) . . . . ?
C00P N00Q Cu00 N00Q 4(2) . . . 42_556 ?
C00P N00Q Cu00 C00P 1.8(9) . . . 42_556 ?
C00P N00Q C00S C00N -5(2) . . . . ?
C00L C00H C00E C00I 1.4(12) . . . . ?
C00L C00H C00E C00G -177.0(7) . . . . ?
C00L C00D C00J C00I 5.4(12) . . . . ?
C00L C00D C00C O006 169.7(7) . . . . ?
C00L C00D C00C O008 -8.3(11) . . . . ?
C00S C00N C00M O00A 178.3(13) 43_665 . . 43_665 ?
C00S C00N C00M O00A 4(2) . . . 43_665 ?
C00S C00N C00M O00A -178.3(13) . . . . ?
C00S C00N C00M O00A -4(2) 43_665 . . . ?
C00S C00N C00S N00Q 3(3) 43_665 . . . ?
C00S N00Q Cu00 N00Q 172.3(11) . . . 42_556 ?
C00S N00Q Cu00 C00P 168(3) . . . . ?
C00S N00Q Cu00 C00P 170(2) . . . 42_556 ?
C00S N00Q C00P N00Q 9(3) . . . 43_665 ?
C00S N00Q C00P Cu00 -172.8(17) . . . . ?
C00S N00Q C00P C00P -175.3(7) . . . 42_556 ?

_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 -0.021 -0.523 -0.824 22007.8 1477.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_SIFE-1-BPYDC
_database_code_depnum_ccdc_archive 'CCDC 2353449'
loop_
_audit_author_name
_audit_author_address
'Liang-Liang Zhang'
;Fujian Normal University
China
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_audit_creation_date             2023-11-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H51 N3 O32 Zr6'
_chemical_formula_sum            'C69 H51 N3 O32 Zr6'
_chemical_formula_weight         1981.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Zr'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'x, -y, -z'
'z, x, y'
'-x, -y, z'
'-y, -x, -z'
'y, x, -z'
'z, -y, x'
'-x, z, y'
'-z, x, -y'
'z, -x, -y'
'y, z, x'
'y, -x, z'
'-x, y, -z'
'-z, -x, y'
'-z, -y, -x'
'-x, -z, -y'
'z, y, -x'
'x, z, -y'
'-z, y, x'
'-y, -z, x'
'y, -z, -x'
'-y, z, -x'
'x, -z, y'
'-x, -y, -z'
'y, -x, -z'
'-x, y, z'
'-z, -x, -y'
'x, y, -z'
'y, x, z'
'-y, -x, z'
'-z, y, -x'
'x, -z, -y'
'z, -x, y'
'-z, x, y'
'-y, -z, -x'
'-y, x, -z'
'x, -y, z'
'z, x, -y'
'z, y, x'
'x, z, y'
'-z, -y, x'
'-x, -z, y'
'z, -y, -x'
'y, z, -x'
'-y, z, x'
'y, -z, x'
'-x, z, -y'

_cell_length_a                   32.24423(14)
_cell_length_b                   32.24423(14)
_cell_length_c                   32.24423(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     33524.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7464
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.3170
_cell_measurement_theta_min      4.1020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.785
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cubic
_exptl_crystal_F_000             7856
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            26337
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.878
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  12.00   1.00    5.00    --    0.00  99.00  26.00   29
  2  ω     42.00 110.00   1.00   25.00    --   53.63-125.00  30.00   68
  3  ω    143.00 169.00   1.00   50.00    --  107.26 111.00-180.00   26
  4  ω     89.00 164.00   1.00   50.00    --  107.26  50.00  60.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0095318000
_diffrn_orient_matrix_UB_12      0.0169104000
_diffrn_orient_matrix_UB_13      0.0436543000
_diffrn_orient_matrix_UB_21      -0.0468401000
_diffrn_orient_matrix_UB_22      0.0023391000
_diffrn_orient_matrix_UB_23      0.0092273000
_diffrn_orient_matrix_UB_31      0.0010659000
_diffrn_orient_matrix_UB_32      -0.0446027000
_diffrn_orient_matrix_UB_33      0.0170371000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4500
_reflns_number_total             5679
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.123
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         5679
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.167
_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)+(0.1055P)²+116.5314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.1958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C10 \\sim C1 \\sim C5 \\sim C8 \\sim C9 \\sim C2 \\sim C7 \\sim C4 \\sim C6
\\sim C3 \\sim C11 \\sim C12 \\sim C14 \\sim C13 \\sim N1 \\sim O6 \\sim O7
\\sim O4 \\sim O5 \\sim O1W \\sim O2 \\sim O1 \\sim O3: within 3.7A with sigma
of 0.005 and sigma for terminal atoms of 0.001 within 3.7A
3. Others
 Fixed Sof: H10A(0.5) H10B(0.5) H10C(0.5) N1(0.5)
4.a Rotating group:
 O1W(H1WA,H1WB)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C6(H6), C3(H3), C13(H13)
4.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.33935(2) 0.33935(2) 0.26254(2) 0.02488(19) Uani 1 2 d S T P . .
Zr2 Zr 0.31365(2) 0.23681(2) 0.23681(2) 0.02498(19) Uani 1 2 d S T P . .
O6 O 0.36106(18) 0.27527(13) 0.27527(13) 0.0478(7) Uani 1 2 d S TU P . .
O7 O 0.32234(19) 0.32234(19) 0.32234(19) 0.0492(8) Uani 1 6 d S TU P . .
O4 O 0.24389(18) 0.24389(18) 0.24389(18) 0.0431(14) Uani 1 6 d S TU P . .
O5 O 0.29868(12) 0.29868(12) 0.23400(16) 0.0393(8) Uani 1 2 d S TU P . .
O1W O 0.40322(13) 0.34652(14) 0.28698(14) 0.0514(6) Uani 1 1 d . U . . .
H1WA H 0.4150 0.3332 0.3091 0.077 Uiso 1 1 d R U . . .
H1WB H 0.4239 0.3635 0.2773 0.077 Uiso 1 1 d R U . . .
O2 O 0.36399(13) 0.25489(15) 0.19437(12) 0.0492(7) Uani 1 1 d . U . . .
O1 O 0.37878(13) 0.32173(14) 0.20875(13) 0.0511(6) Uani 1 1 d . U . . .
O3 O 0.28941(15) 0.23468(16) 0.17203(14) 0.0599(9) Uani 1 1 d . U . . .
C10 C 0.4092(3) 0.3003(4) 0.0000 0.0607(7) Uani 1 2 d S TU P . .
H10A H 0.3990 0.2761 0.0140 0.091 Uiso 0.5 1 calc R U P A -1
H10B H 0.3993 0.3004 -0.0281 0.091 Uiso 0.5 1 calc R U P A -1
H10C H 0.3996 0.3247 0.0140 0.091 Uiso 0.5 1 calc R U P A -1
C1 C 0.38191(19) 0.2892(2) 0.18728(18) 0.0496(9) Uani 1 1 d . U . . .
C5 C 0.4548(2) 0.2974(3) 0.07709(19) 0.0595(8) Uani 1 1 d . U . . .
C8 C 0.4782(2) 0.2996(3) 0.03760(18) 0.0605(8) Uani 1 1 d . U . . .
C9 C 0.4561(3) 0.2998(4) 0.0000 0.0605(9) Uani 1 2 d S TU P . .
C2 C 0.40766(19) 0.2919(2) 0.14923(19) 0.0532(9) Uani 1 1 d . U . . .
C7 C 0.4230(2) 0.3297(3) 0.13528(19) 0.0565(9) Uani 1 1 d . U . . .
H7 H 0.4176 0.3536 0.1505 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4404(2) 0.2611(3) 0.0905(2) 0.0613(8) Uani 1 1 d . U . . .
H4 H 0.4461 0.2374 0.0750 0.074 Uiso 1 1 calc R U . . .
C6 C 0.4460(2) 0.3327(3) 0.09940(19) 0.0610(8) Uani 1 1 d . U . . .
H6 H 0.4555 0.3584 0.0903 0.073 Uiso 1 1 calc R U . . .
C3 C 0.4168(2) 0.2571(3) 0.1270(2) 0.0588(10) Uani 1 1 d . U . . .
H3 H 0.4077 0.2313 0.1358 0.071 Uiso 1 1 calc R U . . .
C11 C 0.2638(2) 0.2638(2) 0.1543(3) 0.0615(12) Uani 1 2 d S TU P . .
C12 C 0.2657(3) 0.2657(3) 0.1081(4) 0.0767(15) Uani 1 2 d S TU P . .
C14 C 0.2691(3) 0.2691(3) 0.0239(4) 0.0852(19) Uani 1 2 d S TU P . .
N1 N 0.2409(5) 0.2956(5) 0.0439(4) 0.0803(19) Uani 0.5 1 d . U P . .
C13 C 0.2378(3) 0.2961(3) 0.0863(3) 0.0851(15) Uani 1 1 d . U . . .
H13 H 0.2199 0.3137 0.1005 0.102 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Zr1 3.5021(9) 4 ?
Zr1 Zr1 3.5021(9) 12 ?
Zr1 Zr2 3.5082(7) 4 ?
Zr1 Zr2 3.5081(7) . ?
Zr1 O6 2.220(4) . ?
Zr1 O6 2.220(4) 4 ?
Zr1 O7 2.078(3) . ?
Zr1 O5 2.070(6) . ?
Zr1 O1W 2.217(4) 30 ?
Zr1 O1W 2.217(4) . ?
Zr1 O1 2.224(4) . ?
Zr1 O1 2.224(4) 30 ?
Zr2 Zr1 3.5081(7) 12 ?
Zr2 Zr2 3.5040(9) 4 ?
Zr2 Zr2 3.5040(9) 12 ?
Zr2 O6 2.327(6) . ?
Zr2 O4 2.272(5) . ?
Zr2 O5 2.055(3) 12 ?
Zr2 O5 2.055(3) . ?
Zr2 O2 2.202(4) 41 ?
Zr2 O2 2.202(4) . ?
Zr2 O3 2.231(5) . ?
Zr2 O3 2.231(5) 41 ?
O6 Zr1 2.220(4) 12 ?
O7 Zr1 2.078(3) 12 ?
O7 Zr1 2.078(3) 4 ?
O4 Zr2 2.272(5) 12 ?
O4 Zr2 2.272(5) 4 ?
O5 Zr2 2.055(3) 4 ?
O1W H1WA 0.9156 . ?
O1W H1WB 0.9161 . ?
O2 C1 1.270(8) . ?
O1 C1 1.260(8) . ?
O3 C11 1.375(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C9 1.511(13) . ?
C1 C2 1.484(8) . ?
C5 C8 1.482(8) . ?
C5 C4 1.332(10) . ?
C5 C6 1.375(11) . ?
C8 C8 1.405(13) 27_655 ?
C8 C9 1.407(7) . ?
C9 C8 1.407(7) 29 ?
C2 C7 1.389(10) . ?
C2 C3 1.364(10) . ?
C7 H7 0.9300 . ?
C7 C6 1.378(8) . ?
C4 H4 0.9300 . ?
C4 C3 1.407(9) . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C11 O3 1.375(7) 30 ?
C11 C12 1.492(15) . ?
C12 C13 1.503(11) 30 ?
C12 C13 1.503(11) . ?
C14 C14 1.54(2) 29 ?
C14 N1 1.404(16) 30 ?
C14 N1 1.404(16) . ?
N1 C13 1.374(15) . ?
C13 H13 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
Zr1 Zr1 Zr1 60.0 4 12 ?
Zr1 Zr1 Zr2 60.056(10) 4 4 ?
Zr1 Zr1 Zr2 90.014(10) 12 4 ?
Zr1 Zr1 Zr2 90.012(10) 4 . ?
Zr1 Zr1 Zr2 60.055(10) 12 . ?
Zr2 Zr1 Zr2 59.92(2) . 4 ?
O6 Zr1 Zr1 95.29(12) 4 12 ?
O6 Zr1 Zr1 95.29(12) . 4 ?
O6 Zr1 Zr1 37.92(12) . 12 ?
O6 Zr1 Zr1 37.92(12) 4 4 ?
O6 Zr1 Zr2 40.62(16) 4 4 ?
O6 Zr1 Zr2 96.96(16) . 4 ?
O6 Zr1 Zr2 40.62(16) . . ?
O6 Zr1 Zr2 96.95(16) 4 . ?
O6 Zr1 O6 123.6(3) . 4 ?
O6 Zr1 O1 74.11(17) . . ?
O6 Zr1 O1 139.17(18) . 30 ?
O6 Zr1 O1 139.18(18) 4 . ?
O6 Zr1 O1 74.11(17) 4 30 ?
O7 Zr1 Zr1 32.58(11) . 4 ?
O7 Zr1 Zr1 32.58(11) . 12 ?
O7 Zr1 Zr2 84.8(3) . 4 ?
O7 Zr1 Zr2 84.7(3) . . ?
O7 Zr1 O6 70.50(16) . 4 ?
O7 Zr1 O6 70.50(16) . . ?
O7 Zr1 O1W 86.7(3) . 30 ?
O7 Zr1 O1W 86.7(3) . . ?
O7 Zr1 O1 143.79(13) . . ?
O7 Zr1 O1 143.80(13) . 30 ?
O5 Zr1 Zr1 82.33(12) . 4 ?
O5 Zr1 Zr1 82.33(12) . 12 ?
O5 Zr1 Zr2 31.60(4) . . ?
O5 Zr1 Zr2 31.60(4) . 4 ?
O5 Zr1 O6 72.08(17) . . ?
O5 Zr1 O6 72.08(17) . 4 ?
O5 Zr1 O7 94.5(3) . . ?
O5 Zr1 O1W 144.33(11) . 30 ?
O5 Zr1 O1W 144.33(11) . . ?
O5 Zr1 O1 81.58(16) . 30 ?
O5 Zr1 O1 81.58(16) . . ?
O1W Zr1 Zr1 113.93(11) 30 12 ?
O1W Zr1 Zr1 79.78(12) 30 4 ?
O1W Zr1 Zr1 113.93(11) . 4 ?
O1W Zr1 Zr1 79.78(12) . 12 ?
O1W Zr1 Zr2 113.69(11) . . ?
O1W Zr1 Zr2 169.79(12) . 4 ?
O1W Zr1 Zr2 113.69(11) 30 4 ?
O1W Zr1 Zr2 169.79(12) 30 . ?
O1W Zr1 O6 140.00(19) 30 . ?
O1W Zr1 O6 140.00(19) . 4 ?
O1W Zr1 O6 74.8(2) 30 4 ?
O1W Zr1 O6 74.8(2) . . ?
O1W Zr1 O1W 71.3(2) . 30 ?
O1W Zr1 O1 117.04(17) 30 . ?
O1W Zr1 O1 117.04(17) . 30 ?
O1W Zr1 O1 76.87(16) 30 30 ?
O1W Zr1 O1 76.86(16) . . ?
O1 Zr1 Zr1 162.86(12) . 4 ?
O1 Zr1 Zr1 162.86(12) 30 12 ?
O1 Zr1 Zr1 111.77(12) . 12 ?
O1 Zr1 Zr1 111.77(12) 30 4 ?
O1 Zr1 Zr2 107.09(12) 30 . ?
O1 Zr1 Zr2 107.09(12) . 4 ?
O1 Zr1 Zr2 73.13(12) 30 4 ?
O1 Zr1 Zr2 73.14(12) . . ?
O1 Zr1 O1 71.6(2) 30 . ?
Zr1 Zr2 Zr1 59.888(19) 12 . ?
Zr2 Zr2 Zr1 60.040(10) 4 . ?
Zr2 Zr2 Zr1 60.039(10) 12 12 ?
Zr2 Zr2 Zr1 89.985(10) 4 12 ?
Zr2 Zr2 Zr1 89.987(10) 12 . ?
Zr2 Zr2 Zr2 60.0 4 12 ?
O6 Zr2 Zr1 38.40(8) . . ?
O6 Zr2 Zr1 38.40(8) . 12 ?
O6 Zr2 Zr2 95.03(12) . 4 ?
O6 Zr2 Zr2 95.03(12) . 12 ?
O4 Zr2 Zr1 96.6(2) . 12 ?
O4 Zr2 Zr1 96.6(2) . . ?
O4 Zr2 Zr2 39.55(14) . 4 ?
O4 Zr2 Zr2 39.55(14) . 12 ?
O4 Zr2 O6 122.9(3) . . ?
O5 Zr2 Zr1 31.87(14) . . ?
O5 Zr2 Zr1 82.37(15) 12 . ?
O5 Zr2 Zr1 31.87(14) 12 12 ?
O5 Zr2 Zr1 82.37(15) . 12 ?
O5 Zr2 Zr2 31.49(13) . 4 ?
O5 Zr2 Zr2 31.49(13) 12 12 ?
O5 Zr2 Zr2 82.25(13) . 12 ?
O5 Zr2 Zr2 82.25(13) 12 4 ?
O5 Zr2 O6 70.14(17) . . ?
O5 Zr2 O6 70.14(17) 12 . ?
O5 Zr2 O4 71.0(2) . . ?
O5 Zr2 O4 71.0(2) 12 . ?
O5 Zr2 O5 91.7(3) . 12 ?
O5 Zr2 O2 142.03(18) 12 . ?
O5 Zr2 O2 83.61(18) 12 41 ?
O5 Zr2 O2 142.03(18) . 41 ?
O5 Zr2 O2 83.61(18) . . ?
O5 Zr2 O3 145.63(18) 12 . ?
O5 Zr2 O3 84.6(2) . . ?
O5 Zr2 O3 84.6(2) 12 41 ?
O5 Zr2 O3 145.63(18) . 41 ?
O2 Zr2 Zr1 73.94(12) 41 12 ?
O2 Zr2 Zr1 110.42(12) . 12 ?
O2 Zr2 Zr1 73.94(12) . . ?
O2 Zr2 Zr1 110.42(12) 41 . ?
O2 Zr2 Zr2 109.52(12) . 4 ?
O2 Zr2 Zr2 109.52(12) 41 12 ?
O2 Zr2 Zr2 163.91(12) . 12 ?
O2 Zr2 Zr2 163.91(12) 41 4 ?
O2 Zr2 O6 72.88(16) . . ?
O2 Zr2 O6 72.88(16) 41 . ?
O2 Zr2 O4 139.97(13) 41 . ?
O2 Zr2 O4 139.97(13) . . ?
O2 Zr2 O2 77.6(2) . 41 ?
O2 Zr2 O3 71.61(17) . . ?
O2 Zr2 O3 119.14(18) . 41 ?
O2 Zr2 O3 71.61(17) 41 41 ?
O2 Zr2 O3 119.15(18) 41 . ?
O3 Zr2 Zr1 166.48(14) 41 . ?
O3 Zr2 Zr1 166.48(14) . 12 ?
O3 Zr2 Zr1 109.46(13) 41 12 ?
O3 Zr2 Zr1 109.46(13) . . ?
O3 Zr2 Zr2 114.47(12) . 12 ?
O3 Zr2 Zr2 114.48(12) 41 4 ?
O3 Zr2 Zr2 76.94(13) . 4 ?
O3 Zr2 Zr2 76.94(13) 41 12 ?
O3 Zr2 O6 138.20(13) . . ?
O3 Zr2 O6 138.20(13) 41 . ?
O3 Zr2 O4 75.6(2) 41 . ?
O3 Zr2 O4 75.6(2) . . ?
O3 Zr2 O3 79.6(3) . 41 ?
Zr1 O6 Zr1 104.2(2) 12 . ?
Zr1 O6 Zr2 100.98(19) 12 . ?
Zr1 O6 Zr2 100.98(19) . . ?
Zr1 O7 Zr1 114.8(2) 12 . ?
Zr1 O7 Zr1 114.8(2) 12 4 ?
Zr1 O7 Zr1 114.8(2) 4 . ?
Zr2 O4 Zr2 100.9(3) 12 4 ?
Zr2 O4 Zr2 100.9(3) . 12 ?
Zr2 O4 Zr2 100.9(3) . 4 ?
Zr2 O5 Zr1 116.53(15) . . ?
Zr2 O5 Zr1 116.53(15) 4 . ?
Zr2 O5 Zr2 117.0(3) . 4 ?
Zr1 O1W H1WA 127.9 . . ?
Zr1 O1W H1WB 128.0 . . ?
H1WA O1W H1WB 104.1 . . ?
C1 O2 Zr2 132.7(4) . . ?
C1 O1 Zr1 133.4(4) . . ?
C11 O3 Zr2 125.4(5) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
O2 C1 C2 117.1(6) . . ?
O1 C1 O2 126.1(5) . . ?
O1 C1 C2 116.7(6) . . ?
C4 C5 C8 119.9(7) . . ?
C4 C5 C6 119.0(6) . . ?
C6 C5 C8 121.0(7) . . ?
C8 C8 C5 120.6(3) 27_655 . ?
C8 C8 C9 120.5(4) 27_655 . ?
C9 C8 C5 118.9(6) . . ?
C8 C9 C10 120.5(4) 29 . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 C8 119.0(8) 29 . ?
C7 C2 C1 121.2(6) . . ?
C3 C2 C1 120.5(7) . . ?
C3 C2 C7 118.3(6) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.7(7) . . ?
C6 C7 H7 119.2 . . ?
C5 C4 H4 118.7 . . ?
C5 C4 C3 122.7(8) . . ?
C3 C4 H4 118.7 . . ?
C5 C6 C7 119.5(8) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C2 C3 C4 118.8(7) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
O3 C11 O3 130.4(9) . 30 ?
O3 C11 C12 114.7(4) . . ?
O3 C11 C12 114.7(4) 30 . ?
C11 C12 C13 117.9(5) . 30 ?
C11 C12 C13 117.9(5) . . ?
C13 C12 C13 124.2(11) 30 . ?
N1 C14 C14 117.2(7) 30 29 ?
N1 C14 C14 117.2(7) . 29 ?
N1 C14 N1 125.4(14) . 30 ?
C13 N1 C14 120.7(13) . . ?
C12 C13 H13 122.8 . . ?
N1 C13 C12 114.5(11) . . ?
N1 C13 H13 122.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 O1 C1 O2 -6.8(11) . . . . ?
Zr1 O1 C1 C2 170.6(4) . . . . ?
Zr2 O2 C1 O1 11.9(10) . . . . ?
Zr2 O2 C1 C2 -165.5(4) . . . . ?
Zr2 O3 C11 O3 -28.8(15) . . . 30 ?
Zr2 O3 C11 C12 155.9(7) . . . . ?
O2 C1 C2 C7 169.5(6) . . . . ?
O2 C1 C2 C3 -10.4(9) . . . . ?
O1 C1 C2 C7 -8.1(9) . . . . ?
O1 C1 C2 C3 172.0(6) . . . . ?
O3 C11 C12 C13 -178.5(9) 30 . . 30 ?
O3 C11 C12 C13 178.5(9) . . . . ?
O3 C11 C12 C13 -2.5(16) . . . 30 ?
O3 C11 C12 C13 2.5(16) 30 . . . ?
C1 C2 C7 C6 -178.3(6) . . . . ?
C1 C2 C3 C4 178.3(6) . . . . ?
C5 C8 C9 C10 3.7(16) . . . . ?
C5 C8 C9 C8 -176.7(7) . . . 29 ?
C5 C4 C3 C2 1.4(11) . . . . ?
C8 C5 C4 C3 -177.9(6) . . . . ?
C8 C5 C6 C7 177.8(6) . . . . ?
C8 C8 C9 C10 -179.3(8) 27_655 . . . ?
C8 C8 C9 C8 0.4(15) 27_655 . . 29 ?
C2 C7 C6 C5 -1.3(10) . . . . ?
C7 C2 C3 C4 -1.6(10) . . . . ?
C4 C5 C8 C8 -97.4(6) . . . 27_655 ?
C4 C5 C8 C9 79.7(11) . . . . ?
C4 C5 C6 C7 0.9(10) . . . . ?
C6 C5 C8 C8 85.7(7) . . . 27_655 ?
C6 C5 C8 C9 -97.2(10) . . . . ?
C6 C5 C4 C3 -1.0(10) . . . . ?
C3 C2 C7 C6 1.7(10) . . . . ?
C11 C12 C13 N1 -179.0(11) . . . . ?
C14 C14 N1 C13 177.2(10) 29 . . . ?
C14 N1 C13 C12 -1(2) . . . . ?
N1 C14 N1 C13 1(3) 30 . . . ?
C13 C12 C13 N1 2(2) 30 . . . ?

_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 -0.278 -0.422 -0.460 21934.7 2875.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.186
_oxdiff_exptl_absorpt_empirical_full_min 0.902
