# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1847052'
loop_
_audit_author_name
_audit_author_address
'Yan-An Li'
;Shandong Normal University
China
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;

_vrf_PLAT315_1                   
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C7 Check 
RESPONSE: C7 is part of the phenyl ring and connected with H7 (part 2)
or N1 (part 1). This is a false alert.
;



_audit_creation_date             2019-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            LYA1
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C480 H312 N24 O128 Zr24)'
_chemical_formula_sum            'C120 H78 N6 O32 Zr6'
_chemical_formula_weight         2663.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Zr1'
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           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   32.7135(3)
_cell_length_b                   32.7135(3)
_cell_length_c                   32.7135(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     35009.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1983
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.2620
_cell_measurement_theta_min      4.4780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5344
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6285
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.695
_diffrn_reflns_theta_min         3.822
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00   1.00   1.00    9.07    --    0.00 -81.00-150.00   25
  2  ω     51.00 106.00   1.00   36.28    --   54.00-125.00-180.00   55
  3  ω     72.00 101.00   1.00   36.28    --  108.00-111.00   0.00   29
  4  ω    110.00 169.00   1.00   36.28    --  108.00 111.00-120.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0231738000
_diffrn_orient_matrix_UB_12      -0.0381453000
_diffrn_orient_matrix_UB_13      0.0150590000
_diffrn_orient_matrix_UB_21      0.0389004000
_diffrn_orient_matrix_UB_22      0.0258923000
_diffrn_orient_matrix_UB_23      0.0058292000
_diffrn_orient_matrix_UB_31      -0.0130106000
_diffrn_orient_matrix_UB_32      0.0095323000
_diffrn_orient_matrix_UB_33      0.0442310000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_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                1429
_reflns_number_total             1696
_reflns_odcompleteness_completeness 99.56
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.729
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1696
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      3.305
_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)+(0.1642P)²+188.9742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2408
_refine_ls_wR_factor_ref         0.2500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 C2-C3 = C3-C4 = C4-C5
 1.39 with sigma of 0.01
 C2-C4 = C3-C5
 2.4 with sigma of 0.01
 C2-C5
 2.8 with sigma of 0.01
 C1-C2 = C5-C6
 1.48 with sigma of 0.02
 C6-C7 = C7-C7_$1
 1.39 with sigma of 0.01
 C6-C7_$1
 2.4 with sigma of 0.01
 C6-C6_$2
 2.8 with sigma of 0.01
 C7-N1
 1.45 with sigma of 0.01
 C7-H7
 0.95 with sigma of 0.001
 N1-H1A = N1-H1B
 0.88 with sigma of 0.01
 H1A-H1B
 1.524 with sigma of 0.01
 H1A-H4 = H1B-H4
 2.12 with sigma of 0.01
 H4-H7
 2.12 with sigma of 0.01
 C6-H7 \\sim C7_$1-H7
 with sigma of 0.02
3. Restrained planarity
 C6, C7, C7_$1, N1, C6_$2, H7
 with sigma of 0.01
 H1A, H1B, N1, C7
 with sigma of 0.01
4. Rigid bond restraints
 C1, C2, C3, C4, C5, C6, C7, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim N1: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
6. Others
 Fixed Sof: N1(0.125) H1A(0.125) H1B(0.125) C7(0.5) H7(0.375)
7.a Rotating group:
 N1(H1A,H1B), C7(H7)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
_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 0.5000 0.5000 0.42472(2) 0.0241(4) Uani 1 8 d S T P . .
O1 O 0.5000 0.44106(14) 0.39148(13) 0.0504(12) Uani 1 2 d S T P . .
O2 O 0.53713(19) 0.53713(19) 0.46287(19) 0.063(3) Uani 1 6 d S T P . .
N1 N 0.5210(4) 0.3309(4) 0.2274(3) 0.177(7) Uani 0.125 1 d D U . . 1
H1A H 0.5491 0.3491 0.2336 0.213 Uiso 0.125 1 d DGR . . . 1
H1B H 0.5045 0.3528 0.2090 0.213 Uiso 0.125 1 d DGR . . . 1
C1 C 0.5000 0.4044(2) 0.4044(2) 0.065(3) Uani 1 4 d DS TU P . .
C2 C 0.5000 0.37250(16) 0.37250(16) 0.091(3) Uani 1 4 d DS TU P . .
C3 C 0.5000 0.3839(3) 0.3313(2) 0.120(3) Uani 1 2 d DS TU P . .
H3 H 0.5000 0.4120 0.3239 0.144 Uiso 1 2 calc RS T P . .
C4 C 0.5000 0.3542(3) 0.3016(2) 0.138(3) Uani 1 2 d DS TU P . .
H4 H 0.5000 0.3618 0.2735 0.166 Uiso 1 2 calc DRS T P . .
C5 C 0.5000 0.31246(18) 0.31246(18) 0.151(4) Uani 1 4 d DS TU P . .
C6 C 0.5000 0.28025(10) 0.28025(10) 0.161(5) Uani 1 4 d DS TU P . .
C7 C 0.51004(19) 0.2898(2) 0.2402(2) 0.173(5) Uani 0.5 1 d D U . . .
H7 H 0.5174 0.3195 0.2295 0.208 Uiso 0.375 1 d DGR . . . 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 3.4826(11) 5_565 ?
Zr1 Zr1 3.4826(11) 101_656 ?
Zr1 Zr1 3.4826(11) 8_556 ?
Zr1 Zr1 3.4826(11) 104_665 ?
Zr1 O1 2.214(4) 4_565 ?
Zr1 O1 2.214(4) 2_655 ?
Zr1 O1 2.214(4) 3_665 ?
Zr1 O1 2.214(4) . ?
Zr1 O2 2.123(4) . ?
Zr1 O2 2.123(4) 3_665 ?
Zr1 O2 2.123(4) 2_655 ?
Zr1 O2 2.123(4) 4_565 ?
O1 C1 1.271(6) . ?
O2 Zr1 2.123(4) 104_665 ?
O2 Zr1 2.123(4) 5_565 ?
N1 N1 1.38(2) 102_655 ?
N1 H1A 1.1134 . ?
N1 H1B 1.0800 . ?
N1 C7 1.452(10) . ?
N1 C7 1.735(13) 102_655 ?
C1 O1 1.271(6) 21_655 ?
C1 C2 1.478(11) . ?
C2 C3 1.398(8) 21_655 ?
C2 C3 1.398(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.411(8) . ?
C5 C4 1.411(8) 21_655 ?
C5 C6 1.490(9) . ?
C6 C7 1.387(8) 21_655 ?
C6 C7 1.387(8) 118 ?
C6 C7 1.387(8) 102_655 ?
C6 C7 1.387(8) . ?
C7 N1 1.735(13) 102_655 ?
C7 C7 0.657(12) 102_655 ?
C7 C7 1.390(9) 141 ?
C7 C7 1.537(9) 46_655 ?
C7 H7 1.0603 . ?

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 60.0 104_665 5_565 ?
Zr1 Zr1 Zr1 60.0 5_565 8_556 ?
Zr1 Zr1 Zr1 90.0 104_665 8_556 ?
Zr1 Zr1 Zr1 60.0 104_665 101_656 ?
Zr1 Zr1 Zr1 60.0 8_556 101_656 ?
Zr1 Zr1 Zr1 90.0 5_565 101_656 ?
O1 Zr1 Zr1 164.42(13) . 5_565 ?
O1 Zr1 Zr1 110.33(8) 4_565 101_656 ?
O1 Zr1 Zr1 110.33(8) 2_655 5_565 ?
O1 Zr1 Zr1 164.42(13) 4_565 104_665 ?
O1 Zr1 Zr1 110.33(8) 2_655 101_656 ?
O1 Zr1 Zr1 74.42(13) 4_565 8_556 ?
O1 Zr1 Zr1 74.42(13) 3_665 5_565 ?
O1 Zr1 Zr1 110.33(8) 3_665 104_665 ?
O1 Zr1 Zr1 164.42(13) 3_665 101_656 ?
O1 Zr1 Zr1 110.33(8) . 104_665 ?
O1 Zr1 Zr1 74.42(13) . 101_656 ?
O1 Zr1 Zr1 110.33(8) . 8_556 ?
O1 Zr1 Zr1 110.33(8) 4_565 5_565 ?
O1 Zr1 Zr1 110.33(8) 3_665 8_556 ?
O1 Zr1 Zr1 164.42(13) 2_655 8_556 ?
O1 Zr1 Zr1 74.42(13) 2_655 104_665 ?
O1 Zr1 O1 76.04(11) 4_565 . ?
O1 Zr1 O1 76.04(11) 4_565 3_665 ?
O1 Zr1 O1 76.04(11) 3_665 2_655 ?
O1 Zr1 O1 121.2(3) 3_665 . ?
O1 Zr1 O1 76.04(11) 2_655 . ?
O1 Zr1 O1 121.2(3) 4_565 2_655 ?
O2 Zr1 Zr1 34.90(13) 3_665 8_556 ?
O2 Zr1 Zr1 34.90(13) 3_665 101_656 ?
O2 Zr1 Zr1 89.4(2) . 101_656 ?
O2 Zr1 Zr1 34.90(13) 4_565 104_665 ?
O2 Zr1 Zr1 89.4(2) 4_565 8_556 ?
O2 Zr1 Zr1 34.90(13) . 104_665 ?
O2 Zr1 Zr1 34.90(13) 2_655 8_556 ?
O2 Zr1 Zr1 89.4(2) 2_655 104_665 ?
O2 Zr1 Zr1 34.90(13) 4_565 101_656 ?
O2 Zr1 Zr1 34.90(13) . 5_565 ?
O2 Zr1 Zr1 89.4(2) 2_655 101_656 ?
O2 Zr1 Zr1 89.4(2) 4_565 5_565 ?
O2 Zr1 Zr1 89.4(2) 3_665 104_665 ?
O2 Zr1 Zr1 89.4(2) 3_665 5_565 ?
O2 Zr1 Zr1 34.90(14) 2_655 5_565 ?
O2 Zr1 Zr1 89.4(2) . 8_556 ?
O2 Zr1 O1 141.91(5) 4_565 4_565 ?
O2 Zr1 O1 77.9(2) 3_665 . ?
O2 Zr1 O1 77.9(2) 4_565 2_655 ?
O2 Zr1 O1 141.91(5) . . ?
O2 Zr1 O1 77.9(2) 4_565 . ?
O2 Zr1 O1 77.9(2) 3_665 4_565 ?
O2 Zr1 O1 141.91(5) 2_655 2_655 ?
O2 Zr1 O1 77.9(2) 2_655 4_565 ?
O2 Zr1 O1 141.91(5) . 4_565 ?
O2 Zr1 O1 77.9(2) . 3_665 ?
O2 Zr1 O1 77.9(2) . 2_655 ?
O2 Zr1 O1 141.91(5) 4_565 3_665 ?
O2 Zr1 O1 141.91(5) 3_665 2_655 ?
O2 Zr1 O1 141.91(5) 3_665 3_665 ?
O2 Zr1 O1 77.9(2) 2_655 3_665 ?
O2 Zr1 O1 141.91(5) 2_655 . ?
O2 Zr1 O2 108.0(6) . 3_665 ?
O2 Zr1 O2 69.8(3) 3_665 2_655 ?
O2 Zr1 O2 69.8(3) . 2_655 ?
O2 Zr1 O2 69.8(3) 4_565 3_665 ?
O2 Zr1 O2 69.8(3) . 4_565 ?
O2 Zr1 O2 108.0(6) 4_565 2_655 ?
C1 O1 Zr1 131.1(5) . . ?
Zr1 O2 Zr1 110.2(3) 5_565 . ?
Zr1 O2 Zr1 110.2(3) 104_665 . ?
Zr1 O2 Zr1 110.2(3) 104_665 5_565 ?
N1 N1 H1A 145.7 102_655 . ?
N1 N1 H1B 59.9 102_655 . ?
N1 N1 C7 75.7(3) 102_655 . ?
N1 N1 C7 54.1(5) 102_655 102_655 ?
H1A N1 H1B 99.2 . . ?
C7 N1 H1A 148.6 102_655 . ?
C7 N1 H1A 130.3 . . ?
C7 N1 H1B 130.5 . . ?
C7 N1 H1B 110.7 102_655 . ?
C7 N1 C7 21.5(3) . 102_655 ?
O1 C1 O1 129.0(8) . 21_655 ?
O1 C1 C2 115.5(4) . . ?
O1 C1 C2 115.5(4) 21_655 . ?
C3 C2 C1 119.5(4) 21_655 . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 C3 121.0(8) 21_655 . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(7) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C4 119.3(8) 21_655 . ?
C4 C5 C6 120.4(4) 21_655 . ?
C4 C5 C6 120.4(4) . . ?
C7 C6 C5 120.5(4) 118 . ?
C7 C6 C5 120.5(4) . . ?
C7 C6 C5 120.5(4) 102_655 . ?
C7 C6 C5 120.5(4) 21_655 . ?
C7 C6 C7 118.9(7) 21_655 . ?
C7 C6 C7 27.4(5) 102_655 . ?
C7 C6 C7 118.9(7) 102_655 118 ?
C7 C6 C7 111.8(7) 102_655 21_655 ?
C7 C6 C7 27.4(5) 21_655 118 ?
C7 C6 C7 111.8(7) 118 . ?
N1 C7 N1 50.2(8) . 102_655 ?
N1 C7 C7 120.9(4) . 46_655 ?
C6 C7 N1 122.7(5) . . ?
C6 C7 N1 105.3(6) . 102_655 ?
C6 C7 C7 111.0(5) . 46_655 ?
C6 C7 C7 120.5(4) . 141 ?
C6 C7 H7 125.0 . . ?
C7 C7 N1 54.2(5) 102_655 102_655 ?
C7 C7 N1 95.2(5) 46_655 102_655 ?
C7 C7 N1 104.3(3) 102_655 . ?
C7 C7 N1 116.8(4) 141 . ?
C7 C7 N1 112.1(3) 141 102_655 ?
C7 C7 C6 76.3(2) 102_655 . ?
C7 C7 C7 25.3(4) 141 46_655 ?
C7 C7 C7 64.7(4) 102_655 46_655 ?
C7 C7 C7 90.009(2) 102_655 141 ?
C7 C7 H7 118.1 46_655 . ?
C7 C7 H7 114.4 141 . ?
C7 C7 H7 103.1 102_655 . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 4585 electrons were
found in a volume of 25049Å^3 in 1 void per unit cell.
This is consistent with the presence of 28[DMF] per 
Asymmetric Unit which account for 4480 electrons per unit cell.
;
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 -0.282 -0.692 -0.851 25049.3 4585.0 '112 DMF'

_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 1.063
_oxdiff_exptl_absorpt_empirical_full_min 0.896
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1847053'
loop_
_audit_author_name
_audit_author_address
'Yan-An Li'
;Shandong Normal University
China
;
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;

_vrf_PLAT315_2                   
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C7 Check 
RESPONSE: C7 is part of the phenyl ring and connected with H7 (part 2)
or N1 (part 1). This is a false alert.
;

_audit_creation_date             2018-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            LAY2
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C504 H264 N24 O128 S24 Zr24)'
_chemical_formula_sum            'C126.02 H66.01 N6 O32.01 S6 Zr6'
_chemical_formula_weight         2915.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Zr1'
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'
S S 0.3331 0.5567 '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           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   32.6875(2)
_cell_length_b                   32.6875(2)
_cell_length_c                   32.6875(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     34925.7(6)
_cell_formula_units_Z            3.99936
_cell_measurement_reflns_used    3111
_cell_measurement_temperature    100.1(3)
_cell_measurement_theta_max      70.7540
_cell_measurement_theta_min      4.4840
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6402
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.826
_diffrn_reflns_theta_min         4.486
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  11.00   1.00   17.50    --    0.00  94.00-122.00   26
  2  ω    120.00 173.00   1.00   60.00    --  108.00 111.00-180.00   53
  3  ω     73.00  99.00   1.00   60.00    --  108.00 -50.00-180.00   26
  4  ω     41.00  66.00   1.00   60.00    --  108.00 -50.00-180.00   25
  5  ω     34.00  89.00   1.00   60.00    --   54.00-125.00-180.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0110410000
_diffrn_orient_matrix_UB_12      0.0334755000
_diffrn_orient_matrix_UB_13      -0.0312837000
_diffrn_orient_matrix_UB_21      0.0078362000
_diffrn_orient_matrix_UB_22      0.0303124000
_diffrn_orient_matrix_UB_23      0.0352173000
_diffrn_orient_matrix_UB_31      0.0451536000
_diffrn_orient_matrix_UB_32      -0.0134528000
_diffrn_orient_matrix_UB_33      0.0015565000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_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                1406
_reflns_number_total             1697
_reflns_odcompleteness_completeness 99.38
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.454
_refine_diff_density_min         -2.129
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.571
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1697
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0986
_refine_ls_restrained_S_all      18.249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3190
_refine_ls_wR_factor_ref         0.3483
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1-C2 = C5-C6
 1.49 with sigma of 0.02
 C2-C3 = C3-C4 = C4-C5
 1.39 with sigma of 0.01
 C2-C4 = C3-C5
 2.4 with sigma of 0.01
 C2-C5
 2.8 with sigma of 0.01
 C6-C7 = C7-C7_$1
 1.39 with sigma of 0.01
 C6-C7_$1
 2.4 with sigma of 0.01
 C6-C6_$2
 2.8 with sigma of 0.01
 C7-N1
 1.388 with sigma of 0.01
 N1-C8
 1.165 with sigma of 0.01
 C8-S1
 1.552 with sigma of 0.01
 N1-S1
 2.717 with sigma of 0.01
 C7-S1
 4.09 with sigma of 0.01
 C7-H7
 0.95 with sigma of 0.001
 C6-N1 \\sim C7_$1-N1
 with sigma of 0.02
 C6-H7 \\sim C7_$1-H7
 with sigma of 0.02
3. Restrained planarity
 C6, C7, N1, C8, S1, C7_$1, H7
 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
Uanis(S1) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Others
 Fixed Sof: S1(0.125) N1(0.125) C7(0.5) H7(0.375) C8(0.125)
7.a Rotating group:
 C7(H7)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
_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 0.5000 0.5000 0.57537(2) 0.0253(6) Uani 1 8 d S TU P . .
S1 S 0.7627(10) 0.5806(8) 0.6054(6) 0.223(9) Uani 0.125 1 d D U . A 1
O1 O 0.55887(19) 0.5000 0.60865(16) 0.0611(15) Uani 1 2 d S TU P . .
O2 O 0.4628(2) 0.4628(2) 0.5372(2) 0.073(4) Uani 1 6 d S TU P . .
N1 N 0.7632(6) 0.5429(4) 0.6793(4) 0.204(7) Uani 0.125 1 d D U . A 1
C1 C 0.5958(3) 0.5000 0.5958(3) 0.075(3) Uani 1 4 d DS TU P . .
C2 C 0.62762(19) 0.5000 0.62762(19) 0.102(3) Uani 1 4 d DS TU P . .
C3 C 0.6688(3) 0.5000 0.6165(3) 0.132(3) Uani 1 2 d DS TU P . .
H3 H 0.6763 0.5000 0.5884 0.158 Uiso 1 2 calc RS T P . .
C4 C 0.6988(3) 0.5000 0.6466(3) 0.153(4) Uani 1 2 d DS TU P . .
H4 H 0.7268 0.5000 0.6390 0.183 Uiso 1 2 calc RS T P . .
C5 C 0.6879(2) 0.5000 0.6879(2) 0.167(5) Uani 1 4 d DS TU P . .
C6 C 0.71961(10) 0.5000 0.71961(10) 0.177(5) Uani 1 4 d DS TU P A .
C7 C 0.7549(2) 0.5206(3) 0.7145(2) 0.191(6) Uani 0.5 1 d D U . . .
H7 H 0.7688 0.5452 0.6804 0.229 Uiso 0.375 1 d DGR . . A 2
C8 C 0.7673(19) 0.5608(9) 0.6485(6) 0.213(8) Uani 0.125 1 d D U . A 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 3.4843(11) 104_665 ?
Zr1 Zr1 3.4843(11) 101_656 ?
Zr1 Zr1 3.4843(11) 8_556 ?
Zr1 Zr1 3.4843(11) 5_565 ?
Zr1 O1 2.210(5) 2_655 ?
Zr1 O1 2.210(5) 3_665 ?
Zr1 O1 2.210(5) 4_565 ?
Zr1 O1 2.210(5) . ?
Zr1 O2 2.125(4) 4_565 ?
Zr1 O2 2.125(4) 2_655 ?
Zr1 O2 2.125(4) . ?
Zr1 O2 2.125(4) 3_665 ?
S1 S1 1.15(3) 118 ?
S1 C8 1.558(10) . ?
O1 C1 1.279(8) . ?
O2 Zr1 2.125(4) 104_665 ?
O2 Zr1 2.125(4) 5_565 ?
N1 C7 1.390(8) . ?
N1 C8 1.171(10) . ?
C1 O1 1.279(8) 23_565 ?
C1 C2 1.470(12) . ?
C2 C3 1.393(8) . ?
C2 C3 1.393(8) 23_565 ?
C3 C4 1.388(8) . ?
C4 C5 1.396(9) . ?
C5 C4 1.396(9) 23_565 ?
C5 C6 1.468(10) . ?
C6 C7 1.344(7) 120 ?
C6 C7 1.344(7) 105_565 ?
C6 C7 1.344(7) 23_565 ?
C6 C7 1.344(7) . ?
C7 C7 1.345(17) 105_565 ?
C7 C7 1.865(19) 120 ?
C7 C7 1.953(14) 72_666 ?
C7 C7 1.416(9) 167_656 ?

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 60.000(1) 5_565 104_665 ?
Zr1 Zr1 Zr1 90.0 104_665 8_556 ?
Zr1 Zr1 Zr1 60.0 5_565 8_556 ?
Zr1 Zr1 Zr1 90.0 5_565 101_656 ?
Zr1 Zr1 Zr1 60.0 8_556 101_656 ?
Zr1 Zr1 Zr1 60.0 104_665 101_656 ?
O1 Zr1 Zr1 164.48(16) . 104_665 ?
O1 Zr1 Zr1 74.48(16) 2_655 101_656 ?
O1 Zr1 Zr1 74.48(16) 3_665 104_665 ?
O1 Zr1 Zr1 164.48(16) 2_655 5_565 ?
O1 Zr1 Zr1 110.36(11) 3_665 101_656 ?
O1 Zr1 Zr1 110.36(11) 2_655 8_556 ?
O1 Zr1 Zr1 110.36(11) 4_565 104_665 ?
O1 Zr1 Zr1 74.48(16) 4_565 5_565 ?
O1 Zr1 Zr1 164.48(16) 4_565 101_656 ?
O1 Zr1 Zr1 110.36(11) 3_665 5_565 ?
O1 Zr1 Zr1 110.36(11) . 101_656 ?
O1 Zr1 Zr1 74.48(16) . 8_556 ?
O1 Zr1 Zr1 110.36(11) . 5_565 ?
O1 Zr1 Zr1 110.36(11) 4_565 8_556 ?
O1 Zr1 Zr1 164.48(16) 3_665 8_556 ?
O1 Zr1 Zr1 110.36(11) 2_655 104_665 ?
O1 Zr1 O1 75.99(14) 2_655 . ?
O1 Zr1 O1 75.99(14) 2_655 3_665 ?
O1 Zr1 O1 121.0(3) 2_655 4_565 ?
O1 Zr1 O1 75.99(14) 4_565 . ?
O1 Zr1 O1 121.0(3) 3_665 . ?
O1 Zr1 O1 75.99(14) 4_565 3_665 ?
O2 Zr1 Zr1 89.4(3) 4_565 5_565 ?
O2 Zr1 Zr1 89.4(3) 4_565 8_556 ?
O2 Zr1 Zr1 34.95(16) 3_665 101_656 ?
O2 Zr1 Zr1 89.4(3) 3_665 5_565 ?
O2 Zr1 Zr1 34.95(16) 2_655 8_556 ?
O2 Zr1 Zr1 34.95(16) 2_655 5_565 ?
O2 Zr1 Zr1 89.4(3) . 101_656 ?
O2 Zr1 Zr1 34.95(16) . 5_565 ?
O2 Zr1 Zr1 34.95(16) 3_665 8_556 ?
O2 Zr1 Zr1 34.95(16) 4_565 104_665 ?
O2 Zr1 Zr1 34.95(16) 4_565 101_656 ?
O2 Zr1 Zr1 89.4(3) 3_665 104_665 ?
O2 Zr1 Zr1 89.4(3) 2_655 101_656 ?
O2 Zr1 Zr1 89.4(3) 2_655 104_665 ?
O2 Zr1 Zr1 34.95(16) . 104_665 ?
O2 Zr1 Zr1 89.4(3) . 8_556 ?
O2 Zr1 O1 141.92(6) . . ?
O2 Zr1 O1 77.9(3) 3_665 2_655 ?
O2 Zr1 O1 141.92(6) 3_665 3_665 ?
O2 Zr1 O1 141.92(7) 2_655 2_655 ?
O2 Zr1 O1 77.9(3) 3_665 . ?
O2 Zr1 O1 141.92(6) . 2_655 ?
O2 Zr1 O1 77.9(3) . 3_665 ?
O2 Zr1 O1 141.92(7) 4_565 4_565 ?
O2 Zr1 O1 77.9(3) 4_565 2_655 ?
O2 Zr1 O1 141.92(6) 3_665 4_565 ?
O2 Zr1 O1 77.9(3) 4_565 3_665 ?
O2 Zr1 O1 77.9(3) 2_655 4_565 ?
O2 Zr1 O1 141.92(7) 2_655 3_665 ?
O2 Zr1 O1 77.9(3) 2_655 . ?
O2 Zr1 O1 141.92(7) 4_565 . ?
O2 Zr1 O1 77.9(3) . 4_565 ?
O2 Zr1 O2 69.9(3) 2_655 . ?
O2 Zr1 O2 108.2(7) 4_565 2_655 ?
O2 Zr1 O2 69.9(3) 3_665 2_655 ?
O2 Zr1 O2 69.9(3) 4_565 3_665 ?
O2 Zr1 O2 69.9(3) 4_565 . ?
O2 Zr1 O2 108.2(7) 3_665 . ?
S1 S1 C8 159.0(16) 118 . ?
C1 O1 Zr1 131.4(6) . . ?
Zr1 O2 Zr1 110.1(3) . 104_665 ?
Zr1 O2 Zr1 110.1(3) . 5_565 ?
Zr1 O2 Zr1 110.1(3) 104_665 5_565 ?
C8 N1 C7 175(4) . . ?
O1 C1 O1 128.3(10) . 23_565 ?
O1 C1 C2 115.8(5) . . ?
O1 C1 C2 115.9(5) 23_565 . ?
C3 C2 C1 119.9(4) 23_565 . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 C3 120.2(8) . 23_565 ?
C4 C3 C2 119.9(8) . . ?
C3 C4 C5 120.2(8) . . ?
C4 C5 C4 119.6(8) . 23_565 ?
C4 C5 C6 120.2(4) 23_565 . ?
C4 C5 C6 120.2(4) . . ?
C7 C6 C5 121.2(4) 120 . ?
C7 C6 C5 121.2(4) . . ?
C7 C6 C5 121.2(4) 23_565 . ?
C7 C6 C5 121.2(4) 105_565 . ?
C7 C6 C7 117.6(8) 23_565 . ?
C7 C6 C7 87.8(7) 23_565 105_565 ?
C7 C6 C7 117.6(8) 120 105_565 ?
C7 C6 C7 60.0(7) 105_565 . ?
C7 C6 C7 60.0(7) 120 23_565 ?
C7 C6 C7 87.8(8) 120 . ?
N1 C7 C7 133.3(6) . 72_666 ?
N1 C7 C7 136.4(5) . 120 ?
N1 C7 C7 116.5(9) . 167_656 ?
C6 C7 N1 122.2(9) . . ?
C6 C7 C7 91.8(6) . 72_666 ?
C6 C7 C7 121.2(4) . 167_656 ?
C6 C7 C7 46.1(4) . 120 ?
C6 C7 C7 60.0(4) . 105_565 ?
C7 C7 N1 121.7(4) 105_565 . ?
C7 C7 C7 90.001(1) 167_656 120 ?
C7 C7 C7 90.000(1) 120 72_666 ?
C7 C7 C7 43.5(4) 167_656 72_666 ?
C7 C7 C7 90.002(1) 105_565 167_656 ?
C7 C7 C7 46.5(4) 105_565 72_666 ?
C7 C7 C7 89.999(1) 105_565 120 ?
N1 C8 S1 167(6) . . ?


_platon_squeeze_special_details  
;
A solvent mask was calculated and 3213 electrons were
found in a volume of 20355Å^3 in 1 void per unit cell.
This is consistent with the presence of 19[CH2Cl2] per 
Asymmetric Unit which account for 3192 electrons per unit cell.
;
_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 2.883
_oxdiff_exptl_absorpt_empirical_full_min 0.667
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1856367'
loop_
_audit_author_name
_audit_author_address
'Yan-An Li'
;Shandong Normal University
China
;
_audit_update_record             
;
2019-09-02 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;

_vrf_PLAT315_4                   
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C7 Check 
RESPONSE: C7 is part of the phenyl ring and connected with H7.
 This is a false alert.
;



_audit_creation_date             2019-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C480 H264 O128 Zr24)'
_chemical_formula_sum            'C120 H66 O32 Zr6'
_chemical_formula_weight         2567.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Zr1'
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           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   32.635(4)
_cell_length_b                   32.635(4)
_cell_length_c                   32.635(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     34758(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    648
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      59.9490
_cell_measurement_theta_min      7.0550
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5128
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            7513
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.093
_diffrn_reflns_theta_min         4.493
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00 110.00   1.00   70.00    --   54.00  77.00-150.00   58
  2  ω     89.00 117.00   1.00   70.00    --  108.00  77.00-120.00   28
  3  ω    101.00 160.00   1.00   70.00    --  108.00  77.00-150.00   59
  4  ω    145.00 172.00   1.00   70.00    --  108.00  77.00-120.00   27
  5  ω    -25.00   3.00   1.00   35.00    --    0.00  77.00-180.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0175637000
_diffrn_orient_matrix_UB_12      0.0418810000
_diffrn_orient_matrix_UB_13      -0.0130784000
_diffrn_orient_matrix_UB_21      0.0347080000
_diffrn_orient_matrix_UB_22      0.0216977000
_diffrn_orient_matrix_UB_23      0.0229332000
_diffrn_orient_matrix_UB_31      0.0267731000
_diffrn_orient_matrix_UB_32      -0.0015248000
_diffrn_orient_matrix_UB_33      -0.0391335000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_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                1234
_reflns_number_total             1696
_reflns_odcompleteness_completeness 99.56
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1696
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.151
_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)+(0.1055P)²+58.7925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1866
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1-C2 = C5-C6
 1.49 with sigma of 0.01
 C2-C3 = C3-C4 = C4-C5
 1.39 with sigma of 0.01
 C2-C4 = C3-C5
 2.4 with sigma of 0.01
 C2-C5
 2.8 with sigma of 0.01
 C6-C6_$2
 2.8 with sigma of 0.01
 C6-C7 = C7-C7_$1
 1.39 with sigma of 0.01
 C6-C7_$1
 2.4 with sigma of 0.01
 C7-H7
 0.95 with sigma of 0.001
 C6-H7 \\sim C7_$1-H7
 with sigma of 0.01
3. Restrained planarity
 C5, C6, C7, H7
 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 0.04 and sigma
for terminal atoms of 0.08
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
6. Others
 Fixed Sof: C7(0.5) H7(0.375)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
_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 0.0000 0.0000 0.42428(2) 0.0459(3) Uani 1 8 d S TU P . .
O1 O 0.0000 -0.05790(14) 0.39027(14) 0.0931(13) Uani 1 2 d S TU P . .
O2 O 0.03722(14) -0.03722(14) 0.46278(14) 0.085(2) Uani 1 6 d S TU P . .
C1 C 0.0000 -0.09565(16) 0.40435(16) 0.112(3) Uani 1 4 d DS TU P . .
C2 C 0.0000 -0.12749(14) 0.37251(14) 0.164(6) Uani 1 4 d DS TU P . .
C3 C 0.0000 -0.1679(2) 0.3839(2) 0.224(6) Uani 1 2 d DS TU P . .
H3 H 0.0000 -0.1751 0.4115 0.269 Uiso 1 2 calc RS T P . .
C4 C 0.0000 -0.1983(2) 0.3537(2) 0.267(7) Uani 1 2 d DS TU P . .
H4 H 0.0000 -0.2258 0.3612 0.320 Uiso 1 2 calc RS T P . .
C5 C 0.0000 -0.18760(15) 0.31240(15) 0.266(8) Uani 1 4 d DS TU P . .
C6 C 0.0000 -0.21998(10) 0.28002(10) 0.214(6) Uani 1 4 d DS TU P . .
C7 C -0.0277(3) -0.2153(3) 0.2455(3) 0.224(7) Uani 0.5 1 d D U . . .
H7 H -0.0448(5) -0.1918(4) 0.2447(4) 0.269 Uiso 0.375 1 d DR . . . .


_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 3.4947(10) 125_545 ?
Zr1 Zr1 3.4947(10) 56_455 ?
Zr1 Zr1 3.4947(10) 152 ?
Zr1 Zr1 3.4947(10) 29 ?
Zr1 O1 2.191(4) 3 ?
Zr1 O1 2.191(4) 4 ?
Zr1 O1 2.191(4) 2 ?
Zr1 O1 2.191(4) . ?
Zr1 O2 2.128(3) . ?
Zr1 O2 2.128(3) 3 ?
Zr1 O2 2.128(3) 2 ?
Zr1 O2 2.128(3) 4 ?
O1 C1 1.315(6) . ?
O2 Zr1 2.128(3) 125_545 ?
O2 Zr1 2.128(3) 152 ?
C1 O1 1.315(6) 45_545 ?
C1 C2 1.469(8) . ?
C2 C3 1.370(7) . ?
C2 C3 1.370(7) 45_545 ?
C3 H3 0.9300 . ?
C3 C4 1.399(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(8) . ?
C5 C4 1.391(8) 45_545 ?
C5 C6 1.495(7) . ?
C6 C7 1.453(7) . ?
C6 C7 1.453(7) 45_545 ?
C6 C7 1.453(7) 142_545 ?
C6 C7 1.453(7) 102 ?
C7 C7 1.391(9) 117 ?
C7 C7 1.81(2) 142_545 ?
C7 C7 1.81(2) 102 ?
C7 H7 0.9500(10) . ?

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 56_455 125_545 ?
Zr1 Zr1 Zr1 60.0 152 125_545 ?
Zr1 Zr1 Zr1 90.0 29 125_545 ?
Zr1 Zr1 Zr1 60.0 29 56_455 ?
Zr1 Zr1 Zr1 90.0 152 56_455 ?
Zr1 Zr1 Zr1 60.0 29 152 ?
O1 Zr1 Zr1 110.98(9) 4 29 ?
O1 Zr1 Zr1 75.43(13) . 125_545 ?
O1 Zr1 Zr1 110.99(9) . 56_455 ?
O1 Zr1 Zr1 75.43(13) 3 29 ?
O1 Zr1 Zr1 110.98(9) 3 56_455 ?
O1 Zr1 Zr1 110.98(9) 2 29 ?
O1 Zr1 Zr1 165.43(13) 3 125_545 ?
O1 Zr1 Zr1 165.43(13) . 29 ?
O1 Zr1 Zr1 75.43(13) 4 56_455 ?
O1 Zr1 Zr1 165.43(13) 4 152 ?
O1 Zr1 Zr1 110.98(9) 2 125_545 ?
O1 Zr1 Zr1 110.98(9) 3 152 ?
O1 Zr1 Zr1 110.98(9) 4 125_545 ?
O1 Zr1 Zr1 75.43(13) 2 152 ?
O1 Zr1 Zr1 110.99(9) . 152 ?
O1 Zr1 Zr1 165.43(13) 2 56_455 ?
O1 Zr1 O1 75.14(12) 3 2 ?
O1 Zr1 O1 75.14(12) 4 3 ?
O1 Zr1 O1 119.1(3) 4 2 ?
O1 Zr1 O1 75.14(12) 4 . ?
O1 Zr1 O1 75.14(12) 2 . ?
O1 Zr1 O1 119.1(3) 3 . ?
O2 Zr1 Zr1 89.20(18) 4 29 ?
O2 Zr1 Zr1 89.20(18) 3 152 ?
O2 Zr1 Zr1 34.81(10) 3 29 ?
O2 Zr1 Zr1 89.21(18) . 29 ?
O2 Zr1 Zr1 89.21(18) . 56_455 ?
O2 Zr1 Zr1 34.81(10) 2 152 ?
O2 Zr1 Zr1 34.81(10) . 125_545 ?
O2 Zr1 Zr1 89.20(18) 2 56_455 ?
O2 Zr1 Zr1 34.81(10) . 152 ?
O2 Zr1 Zr1 89.20(18) 2 125_545 ?
O2 Zr1 Zr1 34.81(10) 2 29 ?
O2 Zr1 Zr1 89.20(18) 3 125_545 ?
O2 Zr1 Zr1 34.81(10) 4 125_545 ?
O2 Zr1 Zr1 34.81(10) 3 56_455 ?
O2 Zr1 Zr1 34.81(10) 4 56_455 ?
O2 Zr1 Zr1 89.20(18) 4 152 ?
O2 Zr1 O1 142.29(5) 2 . ?
O2 Zr1 O1 78.87(19) 2 3 ?
O2 Zr1 O1 142.29(5) 3 2 ?
O2 Zr1 O1 142.29(5) 3 . ?
O2 Zr1 O1 142.29(5) 4 3 ?
O2 Zr1 O1 78.87(19) 4 . ?
O2 Zr1 O1 78.86(19) . 2 ?
O2 Zr1 O1 78.86(19) . . ?
O2 Zr1 O1 78.87(19) 3 3 ?
O2 Zr1 O1 142.29(5) 2 4 ?
O2 Zr1 O1 142.29(5) . 3 ?
O2 Zr1 O1 78.87(19) 3 4 ?
O2 Zr1 O1 142.29(5) 4 2 ?
O2 Zr1 O1 78.87(19) 4 4 ?
O2 Zr1 O1 142.29(5) . 4 ?
O2 Zr1 O1 78.87(19) 2 2 ?
O2 Zr1 O2 69.6(2) 3 4 ?
O2 Zr1 O2 69.6(2) 2 3 ?
O2 Zr1 O2 107.6(4) 3 . ?
O2 Zr1 O2 69.6(2) 4 . ?
O2 Zr1 O2 69.6(2) 2 . ?
O2 Zr1 O2 107.6(4) 2 4 ?
C1 O1 Zr1 129.1(4) . . ?
Zr1 O2 Zr1 110.4(2) . 152 ?
Zr1 O2 Zr1 110.4(2) 152 125_545 ?
Zr1 O2 Zr1 110.4(2) . 125_545 ?
O1 C1 O1 130.9(7) 45_545 . ?
O1 C1 C2 114.6(4) 45_545 . ?
O1 C1 C2 114.6(4) . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 C1 119.3(4) 45_545 . ?
C3 C2 C3 121.5(7) . 45_545 ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(7) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C4 119.0(7) . 45_545 ?
C4 C5 C6 120.5(4) 45_545 . ?
C4 C5 C6 120.5(4) . . ?
C7 C6 C5 118.4(3) 142_545 . ?
C7 C6 C5 118.4(3) 102 . ?
C7 C6 C5 118.4(3) 45_545 . ?
C7 C6 C5 118.4(3) . . ?
C7 C6 C7 123.3(6) 142_545 102 ?
C7 C6 C7 76.9(10) . 102 ?
C7 C6 C7 123.3(6) . 45_545 ?
C7 C6 C7 77.0(10) 45_545 102 ?
C7 C6 C7 77.0(10) . 142_545 ?
C7 C6 C7 76.9(10) 142_545 45_545 ?
C6 C7 C7 51.5(5) . 142_545 ?
C6 C7 C7 51.6(5) . 102 ?
C6 C7 H7 118.1(8) . . ?
C7 C7 C6 118.4(3) 117 . ?
C7 C7 C7 90.000(1) 102 142_545 ?
C7 C7 C7 89.999(3) 117 142_545 ?
C7 C7 C7 90.0 117 102 ?
C7 C7 H7 126.2(6) 142_545 . ?
C7 C7 H7 123.5(8) 117 . ?
C7 C7 H7 126.1(6) 102 . ?

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 O1 0.000(1) . . . 45_545 ?
Zr1 O1 C1 C2 180.000(0) . . . . ?
O1 C1 C2 C3 0.000(1) . . . 45_545 ?
O1 C1 C2 C3 180.000(1) 45_545 . . 45_545 ?
O1 C1 C2 C3 0.000(1) 45_545 . . . ?
O1 C1 C2 C3 180.000(1) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C5 0.000(0) . . . . ?
C3 C2 C3 C4 0.000(0) 45_545 . . . ?
C3 C4 C5 C4 0.000(1) . . . 45_545 ?
C3 C4 C5 C6 180.000(0) . . . . ?
C4 C5 C6 C7 44.9(6) . . . 142_545 ?
C4 C5 C6 C7 44.9(6) 45_545 . . 102 ?
C4 C5 C6 C7 -135.1(6) . . . 102 ?
C4 C5 C6 C7 135.1(6) . . . . ?
C4 C5 C6 C7 135.1(6) 45_545 . . 45_545 ?
C4 C5 C6 C7 -44.9(6) . . . 45_545 ?
C4 C5 C6 C7 -44.9(6) 45_545 . . . ?
C4 C5 C6 C7 -135.1(6) 45_545 . . 142_545 ?
C5 C6 C7 C7 180.000(3) . . . 117 ?
C5 C6 C7 C7 115.4(5) . . . 102 ?
C5 C6 C7 C7 -115.5(5) . . . 142_545 ?
C7 C6 C7 C7 -64.5(5) 142_545 . . 117 ?
C7 C6 C7 C7 64.5(5) 45_545 . . 142_545 ?
C7 C6 C7 C7 0.004(3) 45_545 . . 117 ?
C7 C6 C7 C7 129.2(4) 102 . . 142_545 ?
C7 C6 C7 C7 64.6(5) 102 . . 117 ?
C7 C6 C7 C7 -64.6(5) 45_545 . . 102 ?
C7 C6 C7 C7 -129.2(4) 142_545 . . 102 ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 1 2.345
0 0 2 2.708
0 2 2 3.831
2 2 2 4.694

_platon_squeeze_details          
;
TITL p1 in P1 New: Fm-3m
CELL   32.6350   32.6350   32.6350     90.00     90.00     90.00
SPGR Fm-3m
# Solvent Accessible Volume =     26395
# Electrons Found in S.A.V. =      3149
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.579 0.079 0.079 !       2.10 eA-3
C102 0.591 0.091 0.091 !       1.73 eA-3
C103 0.891 0.390 0.110 !       1.27 eA-3
C104 0.860 0.386 0.114 !       1.18 eA-3
C105 0.500 0.211 0.002 !       1.07 eA-3
C106 0.599 0.132 0.089 !       0.83 eA-3
Q107 0.960 0.446 0.040 !       0.68 eA-3
C108 0.853 0.349 0.111 !       0.66 eA-3
Q109 0.070 0.390 0.071 !       0.64 eA-3
C110 0.861 0.423 0.077 !       0.59 eA-3
C111 0.031 0.242 0.030 !       0.55 eA-3
C112 0.071 0.177 0.177 !       0.54 eA-3
Q113 0.414 0.045 0.154 !       0.54 eA-3
C114 1.000 0.503 0.187 !       0.54 eA-3
C115 0.342 0.314 0.049 !       0.53 eA-3
C116 0.500 0.496 0.117 !       0.53 eA-3
C117 0.141 0.180 0.018 !       0.53 eA-3
C118 0.067 0.148 0.195 !       0.52 eA-3
C119 0.039 0.235 0.043 !       0.51 eA-3
C120 1.000 0.234-0.001 !       0.51 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 -0.006 -0.003 26418 3239 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.735
_oxdiff_exptl_absorpt_empirical_full_min 0.831

_platon_squeeze_special_details  
;
A solvent mask was calculated and 3239 electrons were
found in a volume of 26418Å^3 in 1 void per unit cell.
These electrons corresponds to unsolved functional groups
and disordered solvent molecules including methylene chloride,
 ethanol and water.
;


####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1856366'
loop_
_audit_author_name
_audit_author_address
'Yan-An Li'
;Shandong Normal University
China
;
_audit_update_record             
;
2019-09-01 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;

_vrf_PLAT315_3                   
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C7 Check 
RESPONSE: C7 is part of the phenyl ring and connected with H7.
 This is a false alert.
;

_audit_creation_date             2019-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C480 H264 O128 Zr24)'
_chemical_formula_sum            'C120 H66 O32 Zr6'
_chemical_formula_weight         2567.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Zr1 S1'
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           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   32.7408(7)
_cell_length_b                   32.7408(7)
_cell_length_c                   32.7408(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     35097(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3271
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      69.9020
_cell_measurement_theta_min      10.3910
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5128
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6711
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.559
_diffrn_reflns_theta_min         10.857
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  95.00   1.00   87.67    --   54.00  37.00   0.00   59
  2  ω    109.00 178.00   1.00   87.67    --  108.00 111.00  90.00   69
  3  ω     66.00  99.00   1.00   87.67    --  108.00 -99.00 179.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0339677000
_diffrn_orient_matrix_UB_12      0.0210935000
_diffrn_orient_matrix_UB_13      0.0376194000
_diffrn_orient_matrix_UB_21      0.0489393000
_diffrn_orient_matrix_UB_22      0.0215405000
_diffrn_orient_matrix_UB_23      -0.0280220000
_diffrn_orient_matrix_UB_31      -0.0297371000
_diffrn_orient_matrix_UB_32      0.0593273000
_diffrn_orient_matrix_UB_33      -0.0031941000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_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                1408
_reflns_number_total             1662
_reflns_odcompleteness_completeness 60.99
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1662
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.273
_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)+(0.1095P)²+176.1756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-C3 = C3-C4 = C4-C5
 1.39 with sigma of 0.01
 C2-C4 = C3-C5
 2.4 with sigma of 0.01
 C2-C5
 2.8 with sigma of 0.01
 C1-C2 = C5-C6
 1.49 with sigma of 0.01
 C6-C7 = C7_$1-C7
 1.39 with sigma of 0.01
 C6-C7_$1
 2.4 with sigma of 0.01
 C6-C6_$2
 2.8 with sigma of 0.01
 C7-H7
 0.95 with sigma of 0.001
 H7-C6 \\sim H7-C7_$1
 with sigma of 0.02
3. Restrained planarity
 C6, C7, H7, C5
 with sigma of 0.01
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
6. Others
 Fixed Sof: C7(0.5) H7(0.375)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
_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 0.42461(2) 0.0000 0.0000 0.0393(3) Uani 1 8 d S TU P . .
O2 O 0.46329(17) 0.03671(17) 0.03671(17) 0.080(3) Uani 1 6 d S TU P . .
O1 O 0.39115(13) 0.0000 0.05870(14) 0.0828(13) Uani 1 2 d S TU P . .
C1 C 0.40439(16) 0.0000 0.09561(16) 0.1023(19) Uani 1 4 d DS TU P . .
C2 C 0.37237(14) 0.0000 0.12763(14) 0.130(2) Uani 1 4 d DS TU P . .
C3 C 0.3312(2) 0.0000 0.1162(2) 0.156(2) Uani 1 2 d DS TU P . .
H3 H 0.3238 0.0000 0.0888 0.187 Uiso 1 2 calc RS T P . .
C4 C 0.3014(2) 0.0000 0.1467(2) 0.172(3) Uani 1 2 d DS TU P . .
H4 H 0.2740 0.0000 0.1395 0.207 Uiso 1 2 calc RS T P . .
C5 C 0.31230(14) 0.0000 0.18770(14) 0.179(3) Uani 1 4 d DS TU P . .
C6 C 0.28018(10) 0.0000 0.21982(10) 0.179(3) Uani 1 4 d DS TU P . .
C7 C 0.2844(3) 0.0246(4) 0.2545(3) 0.182(4) Uani 0.5 1 d D U . . .
H7 H 0.3081(5) 0.0413(6) 0.2572(6) 0.218 Uiso 0.375 1 d DR . . . .


_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 3.4909(9) 170 ?
Zr1 Zr1 3.4909(9) 152_554 ?
Zr1 Zr1 3.4909(9) 74_545 ?
Zr1 Zr1 3.4909(9) 56 ?
Zr1 O2 2.120(3) 99 ?
Zr1 O2 2.120(3) . ?
Zr1 O2 2.120(3) 74_545 ?
Zr1 O2 2.120(3) 172_545 ?
Zr1 O1 2.212(4) 7 ?
Zr1 O1 2.212(4) 99 ?
Zr1 O1 2.212(4) 5 ?
Zr1 O1 2.212(4) . ?
O2 Zr1 2.120(3) 56 ?
O2 Zr1 2.120(3) 170 ?
O1 C1 1.284(6) . ?
C1 O1 1.284(6) 167 ?
C1 C2 1.483(8) . ?
C2 C3 1.399(7) . ?
C2 C3 1.399(7) 167 ?
C3 H3 0.9300 . ?
C3 C4 1.395(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(8) . ?
C5 C4 1.389(8) 167 ?
C5 C6 1.487(7) . ?
C6 C7 1.401(8) 72 ?
C6 C7 1.401(8) 105 ?
C6 C7 1.401(8) 167 ?
C6 C7 1.401(8) . ?
C7 C7 1.384(9) 120 ?
C7 C7 1.80(2) 167 ?
C7 C7 1.61(3) 105 ?
C7 H7 0.9500(10) . ?

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 56 170 ?
Zr1 Zr1 Zr1 90.0 170 74_545 ?
Zr1 Zr1 Zr1 60.0 56 74_545 ?
Zr1 Zr1 Zr1 90.0 56 152_554 ?
Zr1 Zr1 Zr1 60.0 74_545 152_554 ?
Zr1 Zr1 Zr1 60.0 170 152_554 ?
O2 Zr1 Zr1 88.8(2) 172_545 170 ?
O2 Zr1 Zr1 88.8(2) . 152_554 ?
O2 Zr1 Zr1 88.8(2) 74_545 170 ?
O2 Zr1 Zr1 34.57(12) . 56 ?
O2 Zr1 Zr1 88.8(2) 74_545 152_554 ?
O2 Zr1 Zr1 88.8(2) . 74_545 ?
O2 Zr1 Zr1 34.57(12) . 170 ?
O2 Zr1 Zr1 88.8(2) 99 56 ?
O2 Zr1 Zr1 34.57(12) 99 152_554 ?
O2 Zr1 Zr1 34.57(12) 74_545 56 ?
O2 Zr1 Zr1 34.57(12) 172_545 152_554 ?
O2 Zr1 Zr1 34.57(12) 172_545 74_545 ?
O2 Zr1 Zr1 88.8(2) 172_545 56 ?
O2 Zr1 Zr1 88.8(2) 99 74_545 ?
O2 Zr1 Zr1 34.57(12) 74_545 74_545 ?
O2 Zr1 Zr1 34.57(12) 99 170 ?
O2 Zr1 O2 69.1(3) . 99 ?
O2 Zr1 O2 69.1(3) 99 172_545 ?
O2 Zr1 O2 106.6(5) . 172_545 ?
O2 Zr1 O2 69.1(3) . 74_545 ?
O2 Zr1 O2 106.6(5) 99 74_545 ?
O2 Zr1 O2 69.1(3) 74_545 172_545 ?
O2 Zr1 O1 142.04(5) 99 . ?
O2 Zr1 O1 142.04(5) . 5 ?
O2 Zr1 O1 78.7(2) . 7 ?
O2 Zr1 O1 78.7(2) . . ?
O2 Zr1 O1 78.7(2) 74_545 5 ?
O2 Zr1 O1 78.7(2) 74_545 . ?
O2 Zr1 O1 78.7(2) 172_545 99 ?
O2 Zr1 O1 78.7(2) 99 7 ?
O2 Zr1 O1 142.04(5) 99 5 ?
O2 Zr1 O1 142.04(5) 74_545 7 ?
O2 Zr1 O1 78.7(2) 172_545 5 ?
O2 Zr1 O1 142.04(5) 172_545 7 ?
O2 Zr1 O1 142.04(5) 172_545 . ?
O2 Zr1 O1 142.04(5) 74_545 99 ?
O2 Zr1 O1 142.04(5) . 99 ?
O2 Zr1 O1 78.7(2) 99 99 ?
O1 Zr1 Zr1 164.68(13) 5 170 ?
O1 Zr1 Zr1 110.50(8) 7 56 ?
O1 Zr1 Zr1 110.50(8) 7 152_554 ?
O1 Zr1 Zr1 110.50(8) 99 74_545 ?
O1 Zr1 Zr1 74.68(13) 99 152_554 ?
O1 Zr1 Zr1 74.68(13) 5 74_545 ?
O1 Zr1 Zr1 110.50(8) 99 170 ?
O1 Zr1 Zr1 164.68(13) 7 74_545 ?
O1 Zr1 Zr1 164.68(13) 99 56 ?
O1 Zr1 Zr1 110.50(8) . 74_545 ?
O1 Zr1 Zr1 110.50(8) 5 152_554 ?
O1 Zr1 Zr1 74.68(13) 7 170 ?
O1 Zr1 Zr1 164.68(13) . 152_554 ?
O1 Zr1 Zr1 110.50(8) . 170 ?
O1 Zr1 Zr1 110.50(8) 5 56 ?
O1 Zr1 Zr1 74.68(13) . 56 ?
O1 Zr1 O1 75.81(11) 99 5 ?
O1 Zr1 O1 120.6(3) 99 . ?
O1 Zr1 O1 120.6(3) 5 7 ?
O1 Zr1 O1 75.81(11) 5 . ?
O1 Zr1 O1 75.81(11) 7 . ?
O1 Zr1 O1 75.81(11) 99 7 ?
Zr1 O2 Zr1 110.9(2) 56 170 ?
Zr1 O2 Zr1 110.9(2) . 56 ?
Zr1 O2 Zr1 110.9(2) . 170 ?
C1 O1 Zr1 130.6(4) . . ?
O1 C1 O1 129.5(7) 167 . ?
O1 C1 C2 115.3(4) 167 . ?
O1 C1 C2 115.3(4) . . ?
C3 C2 C1 119.5(3) 167 . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 C3 120.9(7) . 167 ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.9(7) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C4 119.7(7) . 167 ?
C4 C5 C6 120.1(4) 167 . ?
C4 C5 C6 120.1(4) . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 C5 120.2(3) 167 . ?
C7 C6 C5 120.2(3) 72 . ?
C7 C6 C5 120.2(3) 105 . ?
C7 C6 C7 119.5(7) 167 105 ?
C7 C6 C7 80.2(12) 167 . ?
C7 C6 C7 119.5(7) 72 . ?
C7 C6 C7 70.3(12) 72 167 ?
C7 C6 C7 80.2(12) 72 105 ?
C7 C6 C7 70.3(12) 105 . ?
C6 C7 C7 54.9(6) . 105 ?
C6 C7 C7 49.9(6) . 167 ?
C6 C7 H7 119.1(12) . . ?
C7 C7 C6 120.3(3) 120 . ?
C7 C7 C7 90.004(1) 120 105 ?
C7 C7 C7 90.003(2) 120 167 ?
C7 C7 C7 89.996(1) 105 167 ?
C7 C7 H7 129.9(9) 167 . ?
C7 C7 H7 120.7(12) 120 . ?
C7 C7 H7 125.0(8) 105 . ?

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 O1 0.000(0) . . . 167 ?
Zr1 O1 C1 C2 180.0 . . . . ?
O1 C1 C2 C3 180.000(0) . . . 167 ?
O1 C1 C2 C3 0.000(0) 167 . . 167 ?
O1 C1 C2 C3 180.000(0) 167 . . . ?
O1 C1 C2 C3 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C5 0.000(0) . . . . ?
C3 C2 C3 C4 0.000(0) 167 . . . ?
C3 C4 C5 C4 0.000(0) . . . 167 ?
C3 C4 C5 C6 180.000(0) . . . . ?
C4 C5 C6 C7 -41.8(7) . . . 167 ?
C4 C5 C6 C7 41.8(7) 167 . . . ?
C4 C5 C6 C7 -138.2(7) . . . . ?
C4 C5 C6 C7 41.8(7) . . . 72 ?
C4 C5 C6 C7 -41.8(7) 167 . . 105 ?
C4 C5 C6 C7 138.2(7) . . . 105 ?
C4 C5 C6 C7 -138.2(7) 167 . . 72 ?
C4 C5 C6 C7 138.2(7) 167 . . 167 ?
C5 C6 C7 C7 180.000(3) . . . 120 ?
C5 C6 C7 C7 -114.2(6) . . . 105 ?
C5 C6 C7 C7 119.4(7) . . . 167 ?
C7 C6 C7 C7 0.002(3) 72 . . 120 ?
C7 C6 C7 C7 -60.6(7) 72 . . 167 ?
C7 C6 C7 C7 60.6(7) 167 . . 120 ?
C7 C6 C7 C7 -126.4(5) 105 . . 167 ?
C7 C6 C7 C7 -65.8(6) 105 . . 120 ?
C7 C6 C7 C7 126.4(5) 167 . . 105 ?
C7 C6 C7 C7 65.8(6) 72 . . 105 ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 1 2.337
0 0 2 2.699
0 2 2 3.818
2 2 2 4.678
1 1 3 4.479
1 3 3 5.891
3 3 3 7.027
0 0 4 5.404
0 2 4 6.044
2 2 4 6.624
0 4 4 7.654
2 4 4 8.121
4 4 4 9.388
1 1 5 7.027
1 3 5 8.007
3 3 5 8.882
1 5 5 9.680
3 5 5 10.420
0 0 6 8.121
0 2 6 8.564
2 2 6 8.985
0 4 6 9.775
2 4 6 10.148
0 6 6 11.525
1 1 7 9.680
1 3 7 10.420
0 2 8 11.196
0 4 8 12.157
0 0 10 13.618


_platon_squeeze_details          
;
TITL p1 in P1 New: Fm-3m
CELL   32.7408   32.7408   32.7408     90.00     90.00     90.00
SPGR Fm-3m
# Solvent Accessible Volume =     26571
# Electrons Found in S.A.V. =       416
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.909 0.403 0.097 !       1.98 eA-3
C102 0.205 0.500 0.000 !       1.03 eA-3
Q103 0.075 0.500 0.000 !       0.92 eA-3
Q104 0.579 0.079 0.079 !       0.79 eA-3
C105 0.866 0.387 0.120 !       0.54 eA-3
Q106 0.651 0.078-0.001 !       0.54 eA-3
Q107 0.589 0.023-0.002 !       0.53 eA-3
Q108 0.186 0.317 0.025 !       0.53 eA-3
C109 0.894 0.387 0.113 !       0.51 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 -0.005 -0.002 26625 454 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.263
_oxdiff_exptl_absorpt_empirical_full_min 0.767


_platon_squeeze_special_details  
;
A solvent mask was calculated and 454 electrons were
found in a volume of 26625Å^3 in 1 void per unit cell.
These electrons corresponds to unsolved functional groups
and disordered solvent molecules including methylene chloride,
 ethanol and water.
;
