# Electronic Supplementary Material (ESI) for ChemComm.
# 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_zr-1-4-ndc_cr3
_database_code_depnum_ccdc_archive 'CCDC 1899895'
loop_
_audit_author_name
_audit_author_address
'Vitalie Stavila'
;Sandia National Laboratories
United States of America
;
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.
;
_audit_creation_date             2018-10-22
_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         '0.5(C288 O128 Zr24)'
_chemical_formula_sum            'C144 O64 Zr12'
_chemical_formula_weight         3846.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zr C9 H9 N O6'
_chemical_oxdiff_usercomment     Zr-1-4-NDC
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'
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'
'-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+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+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'
'-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'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+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, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+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'
'-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'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'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'
'-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'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -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'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+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'
'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'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+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, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+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'
'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'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-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'
'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'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   20.78590(10)
_cell_length_b                   20.78590(10)
_cell_length_c                   20.78590(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8980.62(13)
_cell_formula_units_Z            2.000
_cell_measurement_reflns_used    9201
_cell_measurement_temperature    100.2(6)
_cell_measurement_theta_max      76.5510
_cell_measurement_theta_min      4.2010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3712
_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  0.0364
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15608
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.566
_diffrn_reflns_theta_max         66.566
_diffrn_reflns_theta_min         6.022
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.2(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2358
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -85.00   1.00    2.00    --  -42.59-140.00-140.00   30
  2  ω      7.00  36.00   1.00    2.00    --  -42.59  19.00 -90.00   29
  3  ω   -122.00  -2.00   1.00    2.00    --  -42.59 -19.00  90.00  120
  4  ω     25.00  50.00   1.00    2.00    --   42.59-125.00 -60.00   25
  5  ω    140.00 166.00   1.00    5.00    --  112.00  61.00  90.00   26
  6  ω     48.00  95.00   1.00    5.00    --  112.00 -95.00 120.00   47
  7  ω    103.00 156.00   1.00    5.00    --  112.00 112.00  30.00   53
  8  ω     56.00  83.00   1.00    5.00    --  112.00 -61.00 120.00   27
  9  ω     96.00 174.00   1.00    5.00    --  112.00  30.00   0.00   78
 10  ω     83.00 114.00   1.00    5.00    --  112.00  61.00  90.00   31
 11  ω    134.00 162.00   1.00    5.00    --  112.00 112.00  90.00   28
 12  ω    133.00 159.00   1.00    5.00    --  112.00 112.00 150.00   26
 13  ω    131.00 156.00   1.00    5.00    --  112.00  30.00  90.00   25
 14  ω     56.00  82.00   1.00    5.00    --  112.00 -95.00-150.00   26
 15  ω    142.00 168.00   1.00    5.00    --  112.00  77.00 -60.00   26
 16  ω    125.00 177.00   1.00    5.00    --  112.00  30.00 150.00   52
 17  ω     79.00 114.00   1.00    5.00    --  112.00  77.00 -60.00   35
 18  ω     88.00 114.00   1.00    5.00    --  112.00  45.00-150.00   26
 19  ω    131.00 157.00   1.00    5.00    --  112.00  45.00-150.00   26
 20  ω     85.00 110.00   1.00    5.00    --  112.00 -95.00-150.00   25
 21  ω    142.00 168.00   1.00    5.00    --  112.00 112.00-180.00   26
 22  ω    129.00 163.00   1.00    5.00    --  112.00 112.00 -30.00   34
 23  ω    108.00 146.00   1.00    5.00    --  112.00  45.00  30.00   38
 24  ω     86.00 133.00   1.00    5.00    --  112.00  45.00-180.00   47
 25  ω    152.00 177.00   1.00    5.00    --  112.00  45.00-180.00   25
 26  ω     89.00 114.00   1.00    5.00    --  112.00  45.00 -90.00   25
 27  ω    137.00 165.00   1.00    5.00    --  112.00 -15.00 120.00   28
 28  ω     40.00  86.00   1.00    5.00    --  112.00 -95.00 150.00   46
 29  ω     88.00 122.00   1.00    5.00    --  112.00  59.00  47.00   34
 30  ω     62.00  95.00   1.00    5.00    --  112.00 -39.00 -77.66   33
 31  ω     30.00 105.00   1.00    5.00    --  112.00 -95.00-120.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0293706000
_diffrn_orient_matrix_UB_12      0.0142021000
_diffrn_orient_matrix_UB_13      0.0665446000
_diffrn_orient_matrix_UB_21      0.0675526000
_diffrn_orient_matrix_UB_22      -0.0026421000
_diffrn_orient_matrix_UB_23      0.0304254000
_diffrn_orient_matrix_UB_31      0.0082390000
_diffrn_orient_matrix_UB_32      0.0726730000
_diffrn_orient_matrix_UB_33      -0.0119035000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                457
_reflns_number_total             460
_reflns_odcompleteness_completeness 98.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.00037(7)
_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   1.116
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         460
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.130
_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)+(0.0994P)²+393.2334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.1856
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C5-C4A \\sim C5-C4B
 with sigma of 0.001
 C4A-C3A \\sim C4B-C3B
 with sigma of 0.001
 C2A-C3A \\sim C2B-C3B
 with sigma of 0.001
2. Uiso/Uaniso restraints and constraints
C3A \\sim C4B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C5: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
C4B \\sim C4A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uiso(C2A) = Uiso(C3A)
Uiso(C2B) = Uiso(C3B)
3. Rigid body (RIGU) restrains
 Zr1, O1, O2, C1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: C1A(0.125) C2A(0.175) C3A(0.1) C4A(0.25) C5(0.2) C6(0.125)
 C2B(0.125) C3B(0.1) C1B(0.2) C4B(0.1)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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 0.38134(6) 0.0000 0.0000 0.0248(8) Uani 1 8 d S TU P . .
O1 O 0.4405(4) 0.0595(4) -0.0595(4) 0.039(2) Uani 1 6 d S TU P . .
O2 O 0.3274(4) 0.0000 0.0911(4) 0.065(2) Uani 1 2 d S TU P . .
C1A C 0.3459(19) 0.0000 0.1541(19) 0.09(2) Uani 0.5 4 d S TU P . .
C2A C 0.2995(10) 0.0251(17) 0.2005(10) 0.059(6) Uiso 0.35 2 d DS T P . .
C3A C 0.299(2) 0.0000 0.2592(14) 0.059(6) Uiso 0.2 2 d DS TU P . .
C4A C 0.3228(11) -0.0361(13) 0.2757(16) 0.059(6) Uiso 0.25 1 d D U . . .
C5 C 0.3855(19) -0.0669(18) 0.2936(19) 0.048(8) Uiso 0.2 1 d D U . . .
C6 C 0.4001(14) -0.0999(14) 0.3501(19) 0.041(8) Uiso 0.25 2 d S T P . .
C2B C 0.2820(17) 0.0000 0.1902(11) 0.028(7) Uiso 0.25 2 d DS T P . .
C3B C 0.297(2) -0.0180(15) 0.2495(13) 0.028(7) Uiso 0.1 1 d D . . . .
C1B C 0.339(2) 0.0000 0.133(2) 0.061(13) Uiso 0.4 2 d S T P . .
C4B C 0.3195(12) -0.0541(19) 0.267(3) 0.059(6) Uiso 0.1 1 d D 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 3.4880(17) 153 ?
Zr1 Zr1 3.4880(17) 77_545 ?
Zr1 Zr1 3.4880(17) 57_554 ?
Zr1 Zr1 3.4880(17) 173 ?
Zr1 O1 2.139(4) 4 ?
Zr1 O1 2.139(4) 98 ?
Zr1 O1 2.139(4) 99 ?
Zr1 O1 2.139(4) . ?
Zr1 O2 2.200(7) 17 ?
Zr1 O2 2.200(7) . ?
Zr1 O2 2.200(7) 98 ?
Zr1 O2 2.200(7) 114 ?
O1 Zr1 2.139(4) 173 ?
O1 Zr1 2.139(4) 57_554 ?
O2 C1A 1.36(3) . ?
O2 C1B 1.67(4) 166 ?
O2 C1B 0.91(4) . ?
C1A O2 1.36(3) 166 ?
C1A C2A 1.46(6) . ?
C1A C2A 1.46(6) 99 ?
C1A C2B 1.53(6) . ?
C1A C2B 1.53(6) 166 ?
C1A C1B 0.46(5) 166 ?
C2A C2A 1.04(7) 99 ?
C2A C3A 1.33(2) 166 ?
C2A C3A 1.33(2) . ?
C2A C2B 0.67(3) 166 ?
C2A C2B 0.67(3) . ?
C2A C3B 1.03(4) 72 ?
C2A C3B 1.36(4) 166 ?
C2A C3B 1.36(4) . ?
C2A C3B 1.03(4) 99 ?
C2A C4B 1.57(5) 99 ?
C2A C4B 1.57(5) 72 ?
C3A C2A 1.33(2) 99 ?
C3A C3A 1.18(8) 22 ?
C3A C4A 0.96(3) . ?
C3A C4A 0.96(3) 99 ?
C3A C2B 0.88(4) 166 ?
C3A C2B 1.48(4) . ?
C3A C3B 1.36(5) 22 ?
C3A C3B 0.43(4) 99 ?
C3A C3B 1.36(5) 120 ?
C3A C4B 1.21(4) 99 ?
C3A C4B 1.21(4) . ?
C4A C2A 1.65(3) 99 ?
C4A C3A 1.60(4) 22 ?
C4A C4A 1.50(5) 99 ?
C4A C4A 1.38(6) 120 ?
C4A C5 1.50(4) . ?
C4A C2B 1.44(4) 166 ?
C4A C3B 1.63(4) 120 ?
C4A C3B 1.36(4) 99 ?
C4A C3B 0.85(4) . ?
C4A C4B 1.88(5) 99 ?
C4A C4B 1.52(5) 120 ?
C5 C5 1.40(8) 182_545 ?
C5 C6 1.39(5) . ?
C5 C4B 1.50(4) . ?
C6 C5 1.39(5) 182_545 ?
C6 C6 1.47(7) 81_545 ?
C6 C6 1.47(7) 29_545 ?
C2B C2A 0.67(3) 99 ?
C2B C3A 0.88(4) 166 ?
C2B C4A 1.44(4) 72 ?
C2B C4A 1.44(4) 166 ?
C2B C2B 0.82(5) 166 ?
C2B C3B 0.80(4) 166 ?
C2B C3B 1.33(2) . ?
C2B C3B 1.33(2) 99 ?
C2B C3B 0.80(4) 72 ?
C3B C2A 1.03(4) 99 ?
C3B C3A 1.36(5) 22 ?
C3B C4A 1.36(4) 99 ?
C3B C2B 0.80(4) 166 ?
C3B C3B 1.37(6) 166 ?
C3B C3B 0.75(6) 99 ?
C3B C3B 1.40(8) 120 ?
C3B C3B 1.56(5) 72 ?
C3B C4B 0.96(3) . ?
C1B O2 1.67(4) 166 ?
C1B C2A 1.70(5) 99 ?
C1B C2B 1.86(6) 166 ?
C1B C1B 0.82(8) 166 ?
C4B C2A 1.57(5) 99 ?
C4B C3A 1.81(5) 22 ?
C4B C4A 1.88(5) 99 ?
C4B C4A 1.52(5) 120 ?
C4B C2B 1.53(5) 166 ?
C4B C3B 1.75(5) 120 ?
C4B C3B 1.61(5) 99 ?
C4B C4B 1.54(10) 120 ?

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 60.0 173 153 ?
Zr1 Zr1 Zr1 90.0 153 57_554 ?
Zr1 Zr1 Zr1 60.0 173 57_554 ?
Zr1 Zr1 Zr1 90.0 173 77_545 ?
Zr1 Zr1 Zr1 60.0 57_554 77_545 ?
Zr1 Zr1 Zr1 60.0 153 77_545 ?
O1 Zr1 Zr1 90.2(3) 99 153 ?
O1 Zr1 Zr1 90.2(3) 98 77_545 ?
O1 Zr1 Zr1 35.36(17) 4 153 ?
O1 Zr1 Zr1 90.2(3) . 153 ?
O1 Zr1 Zr1 35.36(17) 99 77_545 ?
O1 Zr1 Zr1 35.36(17) 98 173 ?
O1 Zr1 Zr1 35.36(17) 98 153 ?
O1 Zr1 Zr1 90.2(3) 4 173 ?
O1 Zr1 Zr1 35.36(17) 4 77_545 ?
O1 Zr1 Zr1 90.2(3) 99 173 ?
O1 Zr1 Zr1 90.2(3) . 77_545 ?
O1 Zr1 Zr1 35.36(17) 99 57_554 ?
O1 Zr1 Zr1 35.36(17) . 173 ?
O1 Zr1 Zr1 90.2(3) 98 57_554 ?
O1 Zr1 Zr1 90.2(3) 4 57_554 ?
O1 Zr1 Zr1 35.36(17) . 57_554 ?
O1 Zr1 O1 70.7(3) 98 4 ?
O1 Zr1 O1 109.9(7) 4 . ?
O1 Zr1 O1 70.7(3) 98 . ?
O1 Zr1 O1 109.9(7) 98 99 ?
O1 Zr1 O1 70.7(3) 4 99 ?
O1 Zr1 O1 70.7(3) 99 . ?
O1 Zr1 O2 142.25(9) 4 17 ?
O1 Zr1 O2 142.25(9) 99 . ?
O1 Zr1 O2 78.1(3) 98 17 ?
O1 Zr1 O2 142.25(9) 99 17 ?
O1 Zr1 O2 142.25(9) 98 98 ?
O1 Zr1 O2 142.25(9) 4 98 ?
O1 Zr1 O2 142.25(9) . 114 ?
O1 Zr1 O2 78.1(3) 99 98 ?
O1 Zr1 O2 142.25(9) . . ?
O1 Zr1 O2 142.25(9) 98 114 ?
O1 Zr1 O2 78.1(3) . 17 ?
O1 Zr1 O2 78.1(3) 4 114 ?
O1 Zr1 O2 78.1(3) . 98 ?
O1 Zr1 O2 78.1(3) 98 . ?
O1 Zr1 O2 78.1(3) 4 . ?
O1 Zr1 O2 78.1(3) 99 114 ?
O2 Zr1 Zr1 75.6(3) 114 77_545 ?
O2 Zr1 Zr1 111.10(17) 98 173 ?
O2 Zr1 Zr1 75.6(3) 17 173 ?
O2 Zr1 Zr1 165.6(3) . 57_554 ?
O2 Zr1 Zr1 165.6(3) 114 173 ?
O2 Zr1 Zr1 75.6(3) 98 57_554 ?
O2 Zr1 Zr1 111.10(17) . 173 ?
O2 Zr1 Zr1 111.10(17) 114 57_554 ?
O2 Zr1 Zr1 111.10(17) 17 57_554 ?
O2 Zr1 Zr1 75.6(3) . 153 ?
O2 Zr1 Zr1 111.10(17) 98 77_545 ?
O2 Zr1 Zr1 165.6(3) 98 153 ?
O2 Zr1 Zr1 165.6(3) 17 77_545 ?
O2 Zr1 Zr1 111.10(17) 114 153 ?
O2 Zr1 Zr1 111.10(17) 17 153 ?
O2 Zr1 Zr1 111.10(17) . 77_545 ?
O2 Zr1 O2 118.8(5) . 98 ?
O2 Zr1 O2 75.0(2) 98 114 ?
O2 Zr1 O2 75.0(2) . 17 ?
O2 Zr1 O2 75.0(2) 98 17 ?
O2 Zr1 O2 118.8(5) 114 17 ?
O2 Zr1 O2 75.0(2) . 114 ?
Zr1 O1 Zr1 109.3(3) 173 . ?
Zr1 O1 Zr1 109.3(3) 173 57_554 ?
Zr1 O1 Zr1 109.3(3) 57_554 . ?
C1A O2 Zr1 133(2) . . ?
C1A O2 C1B 13(3) . 166 ?
C1B O2 Zr1 120.2(18) 166 . ?
C1B O2 Zr1 134(3) . . ?
C1B O2 C1A 1(5) . . ?
C1B O2 C1B 14(2) . 166 ?
O2 C1A O2 123(4) . 166 ?
O2 C1A C2A 116.6(18) . 99 ?
O2 C1A C2A 116.6(18) . . ?
O2 C1A C2A 116.6(18) 166 99 ?
O2 C1A C2A 116.6(18) 166 . ?
O2 C1A C2B 134(3) 166 . ?
O2 C1A C2B 103.1(17) 166 166 ?
O2 C1A C2B 134(3) . 166 ?
O2 C1A C2B 103.1(17) . . ?
C2A C1A C2A 42(3) 99 . ?
C2A C1A C2B 25.9(13) . . ?
C2A C1A C2B 25.9(13) 99 166 ?
C2A C1A C2B 25.9(13) 99 . ?
C2A C1A C2B 25.9(13) . 166 ?
C2B C1A C2B 31(2) . 166 ?
C1B C1A O2 125(10) 166 . ?
C1B C1A O2 3(9) 166 166 ?
C1B C1A C2A 114(10) 166 . ?
C1B C1A C2A 114(10) 166 99 ?
C1B C1A C2B 100(10) 166 166 ?
C1B C1A C2B 131(10) 166 . ?
C1A C2A C4B 123.1(16) . 99 ?
C1A C2A C4B 123.1(16) . 72 ?
C2A C2A C1A 69.1(15) 99 . ?
C2A C2A C3A 66.8(17) 99 . ?
C2A C2A C3A 66.8(17) 99 166 ?
C2A C2A C3B 48.7(19) 99 166 ?
C2A C2A C3B 48.7(19) 99 . ?
C2A C2A C4B 112.6(19) 99 99 ?
C2A C2A C4B 112.6(19) 99 72 ?
C3A C2A C1A 118(3) 166 . ?
C3A C2A C1A 118(3) . . ?
C3A C2A C3A 81(4) . 166 ?
C3A C2A C3B 73(2) . 166 ?
C3A C2A C3B 18.3(16) . . ?
C3A C2A C3B 73(2) 166 . ?
C3A C2A C3B 18.3(16) 166 166 ?
C3A C2A C4B 49(2) . 99 ?
C3A C2A C4B 113(3) . 72 ?
C3A C2A C4B 49(2) 166 72 ?
C3A C2A C4B 113(3) 166 99 ?
C2B C2A C1A 82(5) 166 . ?
C2B C2A C1A 82(5) . . ?
C2B C2A C2A 39(4) . 99 ?
C2B C2A C2A 39(4) 166 99 ?
C2B C2A C3A 89(3) 166 166 ?
C2B C2A C3A 89(3) . . ?
C2B C2A C3A 37(4) . 166 ?
C2B C2A C3A 37(4) 166 . ?
C2B C2A C2B 75(6) 166 . ?
C2B C2A C3B 51(3) . 72 ?
C2B C2A C3B 73(3) 166 166 ?
C2B C2A C3B 51(3) 166 99 ?
C2B C2A C3B 100(4) 166 72 ?
C2B C2A C3B 25(3) . 166 ?
C2B C2A C3B 73(3) . . ?
C2B C2A C3B 25(3) 166 . ?
C2B C2A C3B 100(4) . 99 ?
C2B C2A C4B 136(4) 166 72 ?
C2B C2A C4B 75(4) 166 99 ?
C2B C2A C4B 75(4) . 72 ?
C2B C2A C4B 136(4) . 99 ?
C3B C2A C1A 129(3) 99 . ?
C3B C2A C1A 106(3) 166 . ?
C3B C2A C1A 129(3) 72 . ?
C3B C2A C1A 106(3) . . ?
C3B C2A C2A 82(3) 99 99 ?
C3B C2A C2A 82(3) 72 99 ?
C3B C2A C3A 84(3) 99 166 ?
C3B C2A C3A 15(2) 99 . ?
C3B C2A C3A 84(3) 72 . ?
C3B C2A C3A 15(2) 72 166 ?
C3B C2A C3B 33(3) 99 . ?
C3B C2A C3B 80(4) 72 . ?
C3B C2A C3B 80(4) 99 166 ?
C3B C2A C3B 33(3) 72 166 ?
C3B C2A C3B 61(4) . 166 ?
C3B C2A C3B 83(5) 72 99 ?
C3B C2A C4B 66(2) . 99 ?
C3B C2A C4B 66(2) 166 72 ?
C3B C2A C4B 115(3) . 72 ?
C3B C2A C4B 115(3) 166 99 ?
C3B C2A C4B 106(4) 99 72 ?
C3B C2A C4B 106(4) 72 99 ?
C3B C2A C4B 36(2) 99 99 ?
C3B C2A C4B 36(2) 72 72 ?
C4B C2A C4B 109(3) 99 72 ?
C2A C3A C2A 46(3) 99 . ?
C2A C3A C2B 27.0(14) 99 . ?
C2A C3A C2B 27.0(14) . . ?
C2A C3A C3B 130(4) . 120 ?
C2A C3A C3B 115(3) . 22 ?
C2A C3A C3B 130(4) 99 22 ?
C2A C3A C3B 115(3) 99 120 ?
C3A C3A C2A 131(2) 22 . ?
C3A C3A C2A 131(2) 22 99 ?
C3A C3A C2B 121(2) 22 . ?
C3A C3A C3B 17.8(18) 22 120 ?
C3A C3A C3B 17.8(18) 22 22 ?
C3A C3A C4B 98(3) 22 . ?
C3A C3A C4B 98(3) 22 99 ?
C4A C3A C2A 91(3) . 99 ?
C4A C3A C2A 130(4) . . ?
C4A C3A C2A 91(3) 99 . ?
C4A C3A C2A 130(4) 99 99 ?
C4A C3A C3A 96(3) 99 22 ?
C4A C3A C3A 96(3) . 22 ?
C4A C3A C4A 103(5) 99 . ?
C4A C3A C2B 118(3) 99 . ?
C4A C3A C2B 118(3) . . ?
C4A C3A C3B 113(4) . 22 ?
C4A C3A C3B 113(4) 99 120 ?
C4A C3A C3B 88(3) 99 22 ?
C4A C3A C3B 88(3) . 120 ?
C4A C3A C4B 120(4) . 99 ?
C4A C3A C4B 120(4) 99 . ?
C4A C3A C4B 18(3) . . ?
C4A C3A C4B 18(3) 99 99 ?
C2B C3A C2A 26.9(18) 166 99 ?
C2B C3A C2A 26.9(18) 166 . ?
C2B C3A C3A 149(3) 166 22 ?
C2B C3A C4A 103(4) 166 . ?
C2B C3A C4A 103(4) 166 99 ?
C2B C3A C2B 28(2) 166 . ?
C2B C3A C3B 139(4) 166 22 ?
C2B C3A C3B 139(4) 166 120 ?
C2B C3A C4B 93(3) 166 99 ?
C2B C3A C4B 93(3) 166 . ?
C3B C3A C2A 85(5) 99 99 ?
C3B C3A C2A 39(5) 99 . ?
C3B C3A C3A 105(8) 99 22 ?
C3B C3A C4A 156(10) 99 . ?
C3B C3A C4A 63(5) 99 99 ?
C3B C3A C2B 65(5) 99 166 ?
C3B C3A C2B 61(4) 99 . ?
C3B C3A C2B 112(4) 22 . ?
C3B C3A C2B 112(4) 120 . ?
C3B C3A C3B 32(3) 120 22 ?
C3B C3A C3B 115(9) 99 120 ?
C3B C3A C3B 87(9) 99 22 ?
C3B C3A C4B 45(5) 99 99 ?
C3B C3A C4B 156(9) 99 . ?
C4B C3A C2A 120(4) 99 99 ?
C4B C3A C2A 76(3) . 99 ?
C4B C3A C2A 76(3) 99 . ?
C4B C3A C2A 120(4) . . ?
C4B C3A C2B 103(3) 99 . ?
C4B C3A C2B 103(3) . . ?
C4B C3A C3B 86(3) 99 22 ?
C4B C3A C3B 116(3) . 22 ?
C4B C3A C3B 116(3) 99 120 ?
C4B C3A C3B 86(3) . 120 ?
C4B C3A C4B 136(4) . 99 ?
C2A C4A C4B 76(2) 99 99 ?
C3A C4A C2A 53(2) . 99 ?
C3A C4A C2A 89.1(19) 22 99 ?
C3A C4A C3A 47(4) . 22 ?
C3A C4A C4A 38(3) . 99 ?
C3A C4A C4A 84(3) . 120 ?
C3A C4A C5 150(4) . . ?
C3A C4A C2B 37(3) . 166 ?
C3A C4A C3B 7(3) . 99 ?
C3A C4A C3B 15.2(13) 22 120 ?
C3A C4A C3B 56(3) . 120 ?
C3A C4A C4B 62.1(16) 22 99 ?
C3A C4A C4B 34(3) . 99 ?
C3A C4A C4B 91(3) . 120 ?
C4A C4A C2A 117.5(13) 120 99 ?
C4A C4A C2A 82.0(16) 99 99 ?
C4A C4A C3A 36.6(13) 120 22 ?
C4A C4A C3A 62.0(11) 99 22 ?
C4A C4A C4A 89.998(2) 120 99 ?
C4A C4A C5 116(2) 120 . ?
C4A C4A C2B 117.2(15) 120 166 ?
C4A C4A C3B 31.4(17) 120 120 ?
C4A C4A C3B 76.7(16) 99 120 ?
C4A C4A C4B 5.7(17) 99 99 ?
C4A C4A C4B 15.7(18) 120 120 ?
C4A C4A C4B 92(2) 120 99 ?
C4A C4A C4B 104.3(17) 99 120 ?
C5 C4A C2A 123(3) . 99 ?
C5 C4A C3A 148(3) . 22 ?
C5 C4A C4A 115.3(18) . 99 ?
C5 C4A C3B 147(3) . 120 ?
C5 C4A C4B 114(3) . 120 ?
C5 C4A C4B 119(2) . 99 ?
C2B C4A C2A 23.8(12) 166 99 ?
C2B C4A C3A 81.8(18) 166 22 ?
C2B C4A C4A 58.6(14) 166 99 ?
C2B C4A C5 126(3) 166 . ?
C2B C4A C3B 86(2) 166 120 ?
C2B C4A C4B 53.0(19) 166 99 ?
C2B C4A C4B 119.1(15) 166 120 ?
C3B C4A C2A 53(2) 99 99 ?
C3B C4A C2A 32(3) . 99 ?
C3B C4A C2A 87.3(19) 120 99 ?
C3B C4A C3A 53.8(19) 99 22 ?
C3B C4A C3A 27(3) . . ?
C3B C4A C3A 58(3) . 22 ?
C3B C4A C4A 90(2) 99 120 ?
C3B C4A C4A 64(3) . 99 ?
C3B C4A C4A 91(3) . 120 ?
C3B C4A C4A 34.1(16) 99 99 ?
C3B C4A C5 153(4) . . ?
C3B C4A C5 143(3) 99 . ?
C3B C4A C2B 33.0(15) 99 166 ?
C3B C4A C2B 28(3) . 166 ?
C3B C4A C3B 63(3) 99 120 ?
C3B C4A C3B 59(4) . 120 ?
C3B C4A C3B 30(3) . 99 ?
C3B C4A C4B 29.0(14) 99 99 ?
C3B C4A C4B 59(3) . 99 ?
C3B C4A C4B 98(3) 99 120 ?
C3B C4A C4B 91(3) . 120 ?
C3B C4A C4B 76.3(17) 120 99 ?
C4B C4A C2A 112.3(16) 120 99 ?
C4B C4A C3A 45.7(19) 120 22 ?
C4B C4A C3B 35.2(11) 120 120 ?
C4B C4A C4B 106(2) 120 99 ?
C4A C5 C4B 16(2) . . ?
C5 C5 C4A 156.5(19) 182_545 . ?
C5 C5 C4B 141(2) 182_545 . ?
C6 C5 C4A 127(3) . . ?
C6 C5 C5 59.9(18) . 182_545 ?
C6 C5 C4B 126(4) . . ?
C5 C6 C5 60(4) . 182_545 ?
C5 C6 C6 116.3(19) 182_545 81_545 ?
C5 C6 C6 161(2) . 81_545 ?
C5 C6 C6 116.3(19) . 29_545 ?
C5 C6 C6 161(2) 182_545 29_545 ?
C6 C6 C6 60.000(6) 81_545 29_545 ?
C2A C2B C1A 72(5) 99 . ?
C2A C2B C1A 72(5) . . ?
C2A C2B C2A 102(7) 99 . ?
C2A C2B C3A 64(2) . . ?
C2A C2B C3A 117(5) 99 166 ?
C2A C2B C3A 64(2) 99 . ?
C2A C2B C3A 117(5) . 166 ?
C2A C2B C4A 156(6) 99 72 ?
C2A C2B C4A 156(6) . 166 ?
C2A C2B C4A 96(4) 99 166 ?
C2A C2B C4A 96(4) . 72 ?
C2A C2B C2B 52(3) . 166 ?
C2A C2B C2B 52(3) 99 166 ?
C2A C2B C3B 88(4) . 72 ?
C2A C2B C3B 78(3) 99 99 ?
C2A C2B C3B 88(4) 99 166 ?
C2A C2B C3B 50(3) . 99 ?
C2A C2B C3B 135(5) . 166 ?
C2A C2B C3B 50(3) 99 . ?
C2A C2B C3B 78(3) . . ?
C2A C2B C3B 135(5) 99 72 ?
C3A C2B C1A 165(4) 166 . ?
C3A C2B C1A 105(3) . . ?
C3A C2B C3A 90(5) 166 . ?
C3A C2B C4A 40(2) 166 166 ?
C3A C2B C4A 40(2) 166 72 ?
C3A C2B C3B 90(3) 166 99 ?
C3A C2B C3B 90(3) 166 . ?
C4A C2B C1A 129.3(18) 166 . ?
C4A C2B C1A 129.3(18) 72 . ?
C4A C2B C3A 113(2) 72 . ?
C4A C2B C3A 113(2) 166 . ?
C4A C2B C4A 63(3) 72 166 ?
C2B C2B C1A 74.5(11) 166 . ?
C2B C2B C3A 121(3) 166 166 ?
C2B C2B C3A 31(2) 166 . ?
C2B C2B C4A 136.1(13) 166 72 ?
C2B C2B C4A 136.1(13) 166 166 ?
C2B C2B C3B 34(2) 166 99 ?
C2B C2B C3B 34(2) 166 . ?
C3B C2B C1A 151(2) 72 . ?
C3B C2B C1A 151(2) 166 . ?
C3B C2B C1A 105(3) 99 . ?
C3B C2B C1A 105(3) . . ?
C3B C2B C3A 16.4(14) . . ?
C3B C2B C3A 83(4) 72 . ?
C3B C2B C3A 83(4) 166 . ?
C3B C2B C3A 16.4(14) 99 . ?
C3B C2B C3A 29(3) 166 166 ?
C3B C2B C3A 29(3) 72 166 ?
C3B C2B C4A 103(2) . 166 ?
C3B C2B C4A 121(3) . 72 ?
C3B C2B C4A 30(3) 72 72 ?
C3B C2B C4A 103(2) 99 72 ?
C3B C2B C4A 68(4) 72 166 ?
C3B C2B C4A 121(3) 99 166 ?
C3B C2B C4A 30(3) 166 166 ?
C3B C2B C4A 68(4) 166 72 ?
C3B C2B C2B 110(3) 72 166 ?
C3B C2B C2B 110(3) 166 166 ?
C3B C2B C3B 56(5) 166 72 ?
C3B C2B C3B 91(4) 166 99 ?
C3B C2B C3B 76(5) 72 99 ?
C3B C2B C3B 91(4) 72 . ?
C3B C2B C3B 33(3) . 99 ?
C3B C2B C3B 76(5) 166 . ?
C2A C3B C2A 50(4) 99 . ?
C2A C3B C3A 145(4) 99 22 ?
C2A C3B C4A 75(2) . 99 ?
C2A C3B C4A 120(4) 99 99 ?
C2A C3B C2B 29.9(15) 99 . ?
C2A C3B C3B 40.6(17) . 72 ?
C2A C3B C3B 59(2) 99 72 ?
C2A C3B C3B 124(2) . 120 ?
C2A C3B C3B 59.7(18) . 166 ?
C2A C3B C3B 137(3) 99 120 ?
C2A C3B C3B 48(3) 99 166 ?
C3A C3B C2A 114(3) 22 . ?
C3A C3B C4A 72(2) 22 99 ?
C3A C3B C3B 88.9(15) 22 72 ?
C3A C3B C3B 17.8(18) 22 120 ?
C3A C3B C3B 97.5(19) 22 166 ?
C4A C3B C2A 139(5) . . ?
C4A C3B C2A 123(5) . 99 ?
C4A C3B C3A 90(3) . 22 ?
C4A C3B C4A 82(4) . 99 ?
C4A C3B C2B 150(4) . . ?
C4A C3B C3B 124.1(16) 99 166 ?
C4A C3B C3B 154(3) . 166 ?
C4A C3B C3B 178(6) . 72 ?
C4A C3B C3B 89(3) . 120 ?
C4A C3B C3B 95(3) 99 72 ?
C4A C3B C3B 90(2) 99 120 ?
C4A C3B C4B 26(4) . . ?
C2B C3B C2A 21(2) 166 . ?
C2B C3B C2A 28.9(10) . . ?
C2B C3B C2A 41(2) 166 99 ?
C2B C3B C3A 120(3) . 22 ?
C2B C3B C3A 134(3) 166 22 ?
C2B C3B C4A 79(4) 166 99 ?
C2B C3B C4A 122(5) 166 . ?
C2B C3B C4A 103(3) . 99 ?
C2B C3B C2B 35(3) 166 . ?
C2B C3B C3B 144(3) 166 120 ?
C2B C3B C3B 34(2) . 166 ?
C2B C3B C3B 70(3) 166 166 ?
C2B C3B C3B 119(2) . 120 ?
C2B C3B C3B 31(2) . 72 ?
C2B C3B C3B 58(3) 166 72 ?
C2B C3B C4B 121(6) 166 . ?
C3B C3B C2A 98(3) 99 99 ?
C3B C3B C2A 48.7(19) 99 . ?
C3B C3B C3A 74.0(14) 99 22 ?
C3B C3B C4A 116(3) 99 . ?
C3B C3B C4A 34.1(16) 99 99 ?
C3B C3B C2B 73.6(14) 99 . ?
C3B C3B C2B 62(3) 99 166 ?
C3B C3B C3B 90.006(5) 99 166 ?
C3B C3B C3B 90.001(5) 99 120 ?
C3B C3B C3B 90.002(5) 120 72 ?
C3B C3B C3B 90.001(7) 166 120 ?
C3B C3B C3B 61(3) 99 72 ?
C3B C3B C3B 29(3) 166 72 ?
C3B C3B C4B 142(3) 99 . ?
C4B C3B C2A 104(5) . 99 ?
C4B C3B C2A 142(5) . . ?
C4B C3B C3A 102(4) . 22 ?
C4B C3B C4A 108(4) . 99 ?
C4B C3B C2B 134(4) . . ?
C4B C3B C3B 128(3) . 166 ?
C4B C3B C3B 94(4) . 120 ?
C4B C3B C3B 157(5) . 72 ?
O2 C1B O2 134(5) . 166 ?
O2 C1B C2A 132(4) . . ?
O2 C1B C2A 91(2) 166 99 ?
O2 C1B C2A 91(2) 166 . ?
O2 C1B C2A 132(4) . 99 ?
O2 C1B C2B 146(4) . 166 ?
O2 C1B C2B 79.7(19) 166 166 ?
O2 C1B C2B 120(4) . . ?
C2A C1B C2A 36(2) . 99 ?
C2A C1B C2B 21.1(11) 99 166 ?
C2A C1B C2B 21.1(11) . 166 ?
C2B C1B O2 106(3) . 166 ?
C2B C1B C2A 23.0(11) . . ?
C2B C1B C2A 23.0(11) . 99 ?
C2B C1B C2B 26.1(17) . 166 ?
C1B C1B O2 15.8(17) 166 166 ?
C1B C1B O2 150(3) 166 . ?
C1B C1B C2A 76.0(14) 166 . ?
C1B C1B C2A 76.0(14) 166 99 ?
C1B C1B C2B 63.9(14) 166 166 ?
C1B C1B C2B 90.0(17) 166 . ?
C2A C4B C3A 84(2) 99 22 ?
C2A C4B C4A 73(2) 99 99 ?
C2A C4B C3B 85.8(16) 99 120 ?
C2A C4B C3B 50.5(18) 99 99 ?
C3A C4B C2A 55(2) . 99 ?
C3A C4B C3A 40(3) . 22 ?
C3A C4B C4A 26.1(19) . 99 ?
C3A C4B C4A 71(3) . 120 ?
C3A C4B C4A 51.2(16) 22 99 ?
C3A C4B C5 122(3) . . ?
C3A C4B C2B 35(2) . 166 ?
C3A C4B C3B 6(2) . 99 ?
C3A C4B C3B 51(3) . 120 ?
C3A C4B C4B 82(3) . 120 ?
C4A C4B C2A 114.7(17) 120 99 ?
C4A C4B C3A 31.9(13) 120 22 ?
C4A C4B C4A 73(3) 120 99 ?
C4A C4B C2B 104(2) 120 166 ?
C4A C4B C3B 29.1(16) 120 120 ?
C4A C4B C3B 77(2) 120 99 ?
C4A C4B C4B 15.7(18) 120 120 ?
C5 C4B C2A 129(4) . 99 ?
C5 C4B C3A 128(3) . 22 ?
C5 C4B C4A 108(3) . 120 ?
C5 C4B C4A 96(2) . 99 ?
C5 C4B C2B 120(3) . 166 ?
C5 C4B C3B 121(3) . 99 ?
C5 C4B C3B 135(4) . 120 ?
C5 C4B C4B 113(3) . 120 ?
C2B C4B C2A 24.9(13) 166 99 ?
C2B C4B C3A 73(2) 166 22 ?
C2B C4B C4A 48.5(17) 166 99 ?
C2B C4B C3B 79.2(18) 166 120 ?
C2B C4B C3B 29.3(16) 166 99 ?
C2B C4B C4B 112(2) 166 120 ?
C3B C4B C2A 39(3) . 99 ?
C3B C4B C3A 18(3) . . ?
C3B C4B C3A 46.2(18) 99 22 ?
C3B C4B C3A 13.6(12) 120 22 ?
C3B C4B C3A 47(3) . 22 ?
C3B C4B C4A 79(3) . 120 ?
C3B C4B C4A 26.7(16) 99 99 ?
C3B C4B C4A 43(3) . 99 ?
C3B C4B C4A 64.6(18) 120 99 ?
C3B C4B C5 136(5) . . ?
C3B C4B C2B 26(3) . 166 ?
C3B C4B C3B 17(2) . 99 ?
C3B C4B C3B 56(2) 99 120 ?
C3B C4B C3B 53(4) . 120 ?
C3B C4B C4B 86(4) . 120 ?
C4B C4B C2A 115.9(17) 120 99 ?
C4B C4B C3A 41(2) 120 22 ?
C4B C4B C4A 88(2) 120 99 ?
C4B C4B C3B 88(2) 120 99 ?
C4B C4B C3B 33.1(14) 120 120 ?

_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 0.000 0.000 0.000 127.0 40.2 ?
2 0.000 0.500 0.500 127.0 40.2 ?
3 0.250 0.250 0.250 143.0 57.5 ?
4 0.250 0.250 0.750 143.0 54.0 ?
5 0.250 0.750 0.250 143.0 54.0 ?
6 0.250 0.750 0.750 143.0 57.5 ?
7 0.500 0.000 0.500 127.0 40.2 ?
8 0.500 0.500 0.000 127.0 40.2 ?
9 0.750 0.250 0.250 143.0 54.0 ?
10 0.750 0.250 0.750 143.0 57.5 ?
11 0.750 0.750 0.250 143.0 57.5 ?
12 0.750 0.750 0.750 143.0 54.0 ?


_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 1.416
_oxdiff_exptl_absorpt_empirical_full_min 0.865
