# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_MOP-1
_database_code_depnum_ccdc_archive 'CCDC 1575660'
_audit_update_record             
;
2018-01-18 deposited with the CCDC.
2018-03-22 downloaded from the CCDC.
;
_audit_creation_date             2018-01-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H73.92 Na3.96 O47.96 S6 Zr6'
_chemical_formula_sum            'C78 H73.92 Na3.96 O47.96 S6 Zr6'
_chemical_formula_weight         2609.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   16.2679(2)
_cell_length_b                   16.2679(2)
_cell_length_c                   84.1291(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19281.5(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    21931
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.8620
_cell_measurement_theta_min      5.4620
_shelx_estimated_absorpt_T_max   0.608
_shelx_estimated_absorpt_T_min   0.491
_exptl_absorpt_coefficient_mu    5.532
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.79644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7831
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_limit_l_min       -100
_diffrn_reflns_number            17402
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.473
_diffrn_reflns_theta_max         67.473
_diffrn_reflns_theta_min         5.249
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3527
_reflns_number_total             3873
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0978P)²+83.4355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1489
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H10A,H10B} of O10A, {H9BA,H9BB} of O9B, All C(H,H) groups
 At 1.5 times of:
  {H9AA,H9AB} of O9A, {H10C,H10D} of O10B
2. Restrained distances
 O2-H2
 0.85 with sigma of 0.01
 Na1A-O8
 2.2 with sigma of 0.005
 O10A-Na1A
 2.3 with sigma of 0.01
 Na1B-O10B = Na1B-O9A = Na1B-O8
 2.3 with sigma of 0.01
 H9BB_$1-H4_$2
 2.2 with sigma of 0.01
 H9AB_$1-H4_$2
 2.2 with sigma of 0.01
 S1-O7 \\sim S1-O6 \\sim S1-O8
 with sigma of 0.01
 S1-O6 \\sim S1-O8 \\sim S1-O7
 with sigma of 0.01
 O8-O6 \\sim O6-O7
 with sigma of 0.01
 O8-O7 \\sim O7-O6
 with sigma of 0.01
3. Rigid bond restraints
 O8, O7, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O8 \\sim O6 \\sim O7: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(Zr1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na1B) \\sim Ueq, Uanis(Na1A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Na1B) \\sim Ueq, Uanis(O10B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Na1B) \\sim Ueq, Uanis(O9A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O10A) \\sim Ueq, Uanis(O9B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Fixed Sof: Na1A(0.45) O10A(0.2) H10A(0.2) H10B(0.2) O9B(0.2) H9BA(0.2)
 H9BB(0.2) Na1B(0.21) O10B(0.13) H10C(0.13) H10D(0.13) O9A(0.13) H9AA(0.13)
 H9AB(0.13)
6.a Riding coordinates:
 O10A(H10A,H10B), O9B(H9BA,H9BB), O10B(H10C,H10D), O9A(H9AA,H9AB)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
6.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C12(H12), C2(H2A), C3(H3), C6(H6), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.63435(2) 0.43327(2) 0.69405(2) 0.03318(17) Uani 1 1 d . U . . .
S1 S 0.70177(7) 0.62486(7) 0.61742(2) 0.0412(3) Uani 1 1 d D . . . .
O1 O 0.6667 0.3333 0.68528(5) 0.0345(10) Uani 1 3 d S T P . .
O4 O 0.8392(2) 0.4671(2) 0.67433(3) 0.0392(6) Uani 1 1 d . . . . .
O2 O 0.54557(19) 0.30375(19) 0.70646(3) 0.0357(6) Uani 1 1 d D . . . .
O3 O 0.7318(2) 0.5149(2) 0.67498(3) 0.0390(6) Uani 1 1 d . . . . .
O7 O 0.7802(2) 0.71470(19) 0.61171(3) 0.0444(7) Uani 1 1 d D U . . .
O5 O 0.8036(3) 0.5389(2) 0.60124(3) 0.0495(8) Uani 1 1 d . . . . .
O8 O 0.6427(2) 0.5675(2) 0.60417(4) 0.0506(8) Uani 1 1 d D U . . .
O6 O 0.6479(2) 0.6353(2) 0.63002(4) 0.0535(8) Uani 1 1 d D U . . .
C8 C 0.7975(3) 0.5111(3) 0.65013(5) 0.0375(9) Uani 1 1 d . . . . .
C9 C 0.7534(3) 0.5554(3) 0.64265(5) 0.0370(8) Uani 1 1 d . . . . .
H9 H 0.7211 0.5794 0.6488 0.044 Uiso 1 1 calc R . . . .
C13 C 0.8446(3) 0.4769(3) 0.64111(5) 0.0419(9) Uani 1 1 d . . . . .
H13 H 0.8755 0.4478 0.6462 0.050 Uiso 1 1 calc R . . . .
C10 C 0.7565(3) 0.5647(3) 0.62619(5) 0.0391(9) Uani 1 1 d . . . . .
C7 C 0.7897(3) 0.4969(3) 0.66765(5) 0.0359(8) Uani 1 1 d . . . . .
C12 C 0.8477(4) 0.4844(3) 0.62468(5) 0.0444(10) Uani 1 1 d . . . . .
H12 H 0.8794 0.4596 0.6186 0.053 Uiso 1 1 calc R . . . .
C11 C 0.8039(3) 0.5287(3) 0.61723(5) 0.0415(9) Uani 1 1 d . . . . .
C2 C 0.6707(4) 0.6016(3) 0.69853(6) 0.0486(11) Uani 1 1 d . . . . .
H2A H 0.7282 0.6515 0.6943 0.058 Uiso 1 1 calc R . . . .
C3 C 0.6583(4) 0.5623(3) 0.71377(6) 0.0480(11) Uani 1 1 d . . . . .
H3 H 0.7055 0.5808 0.7218 0.058 Uiso 1 1 calc R . . . .
C14 C 0.8463(4) 0.4963(4) 0.59177(5) 0.0510(11) Uani 1 1 d . . . . .
H14A H 0.8162 0.4275 0.5940 0.061 Uiso 1 1 calc R . . . .
H14B H 0.9151 0.5265 0.5940 0.061 Uiso 1 1 calc R . . . .
C6 C 0.5833(4) 0.5541(4) 0.69069(6) 0.0529(12) Uani 1 1 d . . . . .
H6 H 0.5711 0.5666 0.6802 0.064 Uiso 1 1 calc R . . . .
C4 C 0.5629(4) 0.4905(3) 0.71494(6) 0.0544(13) Uani 1 1 d . . . . .
H4 H 0.5342 0.4513 0.7240 0.065 Uiso 1 1 calc DR . . . .
C5 C 0.5177(4) 0.4861(4) 0.70083(7) 0.0565(13) Uani 1 1 d . . . . .
H5 H 0.4527 0.4436 0.6985 0.068 Uiso 1 1 calc R . . . .
Na1A Na 0.5706(5) 0.5876(5) 0.58317(7) 0.098(2) Uani 0.45 1 d D U . A 1
O10A O 0.4113(8) 0.5004(13) 0.5880(2) 0.063(5) Uani 0.2 1 d D U . A 1
H10A H 0.3830 0.4852 0.5969 0.076 Uiso 0.2 1 d R . . A 1
H10B H 0.3669 0.4765 0.5812 0.076 Uiso 0.2 1 d R . . A 1
O9B O 0.550(2) 0.723(2) 0.59128(15) 0.101(10) Uani 0.2 1 d . U . A 1
H9BA H 0.4973 0.7140 0.5951 0.122 Uiso 0.2 1 d R . . A 1
H9BB H 0.5557 0.7525 0.5826 0.122 Uiso 0.2 1 d DR . . A 1
H2 H 0.499(3) 0.300(4) 0.7117(6) 0.058(16) Uiso 1 1 d D . . . .
Na1B Na 0.5121(11) 0.5621(15) 0.5905(2) 0.159(8) Uani 0.21 1 d D U . A 2
O10B O 0.3485(14) 0.465(3) 0.5912(4) 0.102(12) Uani 0.13 1 d D U . A 2
H10C H 0.3373 0.4080 0.5906 0.153 Uiso 0.13 1 d R . . A 2
H10D H 0.3231 0.4723 0.5829 0.153 Uiso 0.13 1 d R . . A 2
O9A O 0.585(2) 0.7247(15) 0.59111(15) 0.064(9) Uani 0.13 1 d D U . A 2
H9AA H 0.5365 0.7221 0.5953 0.096 Uiso 0.13 1 d R . . A 2
H9AB H 0.5898 0.7494 0.5820 0.096 Uiso 0.13 1 d DR . . A 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 3.3649(5) 3_665 ?
Zr1 Zr1 3.3648(5) 2_655 ?
Zr1 O1 2.0780(16) . ?
Zr1 O4 2.197(3) 2_655 ?
Zr1 O2 2.138(3) . ?
Zr1 O2 2.138(3) 3_665 ?
Zr1 O3 2.179(3) . ?
Zr1 C2 2.524(4) . ?
Zr1 C3 2.548(4) . ?
Zr1 C6 2.504(5) . ?
Zr1 C4 2.527(4) . ?
Zr1 C5 2.509(5) . ?
S1 O7 1.459(3) . ?
S1 O8 1.463(3) . ?
S1 O6 1.438(3) . ?
S1 C10 1.779(4) . ?
S1 Na1A 3.016(7) 18_655 ?
O1 Zr1 2.0779(16) 3_665 ?
O1 Zr1 2.0779(16) 2_655 ?
O4 Zr1 2.196(3) 3_665 ?
O4 C7 1.260(5) . ?
O2 Zr1 2.138(3) 2_655 ?
O2 H2 0.848(10) . ?
O3 C7 1.277(5) . ?
O7 Na1A 2.414(6) 18_655 ?
O5 C11 1.356(5) . ?
O5 C14 1.442(5) . ?
O8 Na1A 2.233(4) . ?
O8 Na1A 2.592(9) 18_655 ?
O8 Na1B 2.380(10) . ?
C8 C9 1.396(6) . ?
C8 C13 1.378(6) . ?
C8 C7 1.487(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.386(6) . ?
C10 C11 1.400(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.401(7) . ?
C2 C6 1.398(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(7) . ?
C14 C14 1.495(9) 16_545 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C5 1.383(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(8) . ?
C5 H5 0.9500 . ?
Na1A S1 3.017(7) 18_655 ?
Na1A O7 2.414(6) 18_655 ?
Na1A O8 2.592(9) 18_655 ?
Na1A Na1A 2.706(15) 18_655 ?
Na1A O10A 2.285(10) . ?
Na1A O9B 2.49(3) . ?
O10A H10A 0.8485 . ?
O10A H10B 0.8502 . ?
O9B H9BA 0.8498 . ?
O9B H9BB 0.8507 . ?
Na1B O10B 2.319(11) . ?
Na1B O9A 2.294(10) . ?
Na1B H9AA 2.4615 . ?
O10B H10C 0.8501 . ?
O10B H10D 0.8499 . ?
O9A H9AA 0.8504 . ?
O9A H9AB 0.8511 . ?

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 2_655 3_665 ?
O1 Zr1 Zr1 35.94(6) . 2_655 ?
O1 Zr1 Zr1 35.94(6) . 3_665 ?
O1 Zr1 O4 78.69(12) . 2_655 ?
O1 Zr1 O2 73.31(11) . 3_665 ?
O1 Zr1 O2 73.31(11) . . ?
O1 Zr1 O3 79.88(11) . . ?
O1 Zr1 C2 152.64(12) . . ?
O1 Zr1 C3 151.80(14) . . ?
O1 Zr1 C6 152.53(16) . . ?
O1 Zr1 C4 151.38(15) . . ?
O1 Zr1 C5 151.53(13) . . ?
O4 Zr1 Zr1 75.00(8) 2_655 2_655 ?
O4 Zr1 Zr1 113.08(8) 2_655 3_665 ?
O4 Zr1 C2 108.66(14) 2_655 . ?
O4 Zr1 C3 129.50(13) 2_655 . ?
O4 Zr1 C6 78.56(14) 2_655 . ?
O4 Zr1 C4 108.20(16) 2_655 . ?
O4 Zr1 C5 78.54(15) 2_655 . ?
O2 Zr1 Zr1 86.20(7) 3_665 2_655 ?
O2 Zr1 Zr1 86.20(8) . 3_665 ?
O2 Zr1 Zr1 38.11(7) 3_665 3_665 ?
O2 Zr1 Zr1 38.11(7) . 2_655 ?
O2 Zr1 O4 86.42(11) . 2_655 ?
O2 Zr1 O4 151.10(11) 3_665 2_655 ?
O2 Zr1 O2 92.19(15) . 3_665 ?
O2 Zr1 O3 85.52(11) 3_665 . ?
O2 Zr1 O3 152.56(11) . . ?
O2 Zr1 C2 132.26(13) . . ?
O2 Zr1 C2 93.54(14) 3_665 . ?
O2 Zr1 C3 78.80(13) 3_665 . ?
O2 Zr1 C3 104.11(14) . . ?
O2 Zr1 C6 125.76(15) 3_665 . ?
O2 Zr1 C6 120.21(15) . . ?
O2 Zr1 C4 79.34(13) . . ?
O2 Zr1 C4 99.86(16) 3_665 . ?
O2 Zr1 C5 130.31(15) 3_665 . ?
O2 Zr1 C5 88.43(15) . . ?
O3 Zr1 Zr1 114.48(8) . 2_655 ?
O3 Zr1 Zr1 75.18(8) . 3_665 ?
O3 Zr1 O4 82.69(11) . 2_655 ?
O3 Zr1 C2 75.17(13) . . ?
O3 Zr1 C3 102.25(14) . . ?
O3 Zr1 C6 82.16(15) . . ?
O3 Zr1 C4 128.01(13) . . ?
O3 Zr1 C5 113.75(16) . . ?
C2 Zr1 Zr1 124.17(12) . 3_665 ?
C2 Zr1 Zr1 170.26(11) . 2_655 ?
C2 Zr1 C3 32.07(16) . . ?
C2 Zr1 C4 52.98(15) . . ?
C3 Zr1 Zr1 138.97(11) . 2_655 ?
C3 Zr1 Zr1 116.77(11) . 3_665 ?
C6 Zr1 Zr1 152.53(13) . 3_665 ?
C6 Zr1 Zr1 146.19(13) . 2_655 ?
C6 Zr1 C2 32.28(17) . . ?
C6 Zr1 C3 53.19(16) . . ?
C6 Zr1 C4 52.78(18) . . ?
C6 Zr1 C5 32.02(18) . . ?
C4 Zr1 Zr1 117.45(11) . 2_655 ?
C4 Zr1 Zr1 135.08(14) . 3_665 ?
C4 Zr1 C3 32.12(16) . . ?
C5 Zr1 Zr1 166.81(13) . 3_665 ?
C5 Zr1 Zr1 120.37(13) . 2_655 ?
C5 Zr1 C2 53.24(17) . . ?
C5 Zr1 C3 53.16(16) . . ?
C5 Zr1 C4 31.78(18) . . ?
O7 S1 O8 110.74(18) . . ?
O7 S1 C10 105.10(19) . . ?
O7 S1 Na1A 52.18(17) . 18_655 ?
O8 S1 C10 108.32(19) . . ?
O8 S1 Na1A 59.19(18) . 18_655 ?
O6 S1 O7 113.78(19) . . ?
O6 S1 O8 113.1(2) . . ?
O6 S1 C10 105.2(2) . . ?
O6 S1 Na1A 141.5(2) . 18_655 ?
C10 S1 Na1A 113.0(2) . 18_655 ?
Zr1 O1 Zr1 108.12(12) 3_665 2_655 ?
Zr1 O1 Zr1 108.12(12) 3_665 . ?
Zr1 O1 Zr1 108.12(12) 2_655 . ?
C7 O4 Zr1 128.2(3) . 3_665 ?
Zr1 O2 Zr1 103.78(12) . 2_655 ?
Zr1 O2 H2 118(4) . . ?
Zr1 O2 H2 133(4) 2_655 . ?
C7 O3 Zr1 127.6(3) . . ?
S1 O7 Na1A 99.3(2) . 18_655 ?
C11 O5 C14 117.2(3) . . ?
S1 O8 Na1A 91.81(18) . 18_655 ?
S1 O8 Na1A 137.3(3) . . ?
S1 O8 Na1B 132.9(5) . . ?
Na1A O8 Na1A 67.8(3) . 18_655 ?
C9 C8 C7 120.1(4) . . ?
C13 C8 C9 119.5(4) . . ?
C13 C8 C7 120.3(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C13 H13 119.5 . . ?
C8 C13 C12 121.1(4) . . ?
C12 C13 H13 119.5 . . ?
C9 C10 S1 118.1(3) . . ?
C9 C10 C11 119.2(4) . . ?
C11 C10 S1 122.6(3) . . ?
O4 C7 O3 124.1(4) . . ?
O4 C7 C8 118.7(4) . . ?
O3 C7 C8 117.2(4) . . ?
C13 C12 H12 120.3 . . ?
C13 C12 C11 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
O5 C11 C10 116.5(4) . . ?
O5 C11 C12 123.0(4) . . ?
C12 C11 C10 120.4(4) . . ?
Zr1 C2 H2A 117.9 . . ?
C3 C2 Zr1 74.9(3) . . ?
C3 C2 H2A 126.1 . . ?
C6 C2 Zr1 73.1(3) . . ?
C6 C2 H2A 126.1 . . ?
C6 C2 C3 107.8(5) . . ?
Zr1 C3 H3 119.3 . . ?
C2 C3 Zr1 73.0(3) . . ?
C2 C3 H3 126.6 . . ?
C2 C3 C4 106.9(5) . . ?
C4 C3 Zr1 73.1(3) . . ?
C4 C3 H3 126.6 . . ?
O5 C14 C14 105.2(5) . 16_545 ?
O5 C14 H14A 110.7 . . ?
O5 C14 H14B 110.7 . . ?
C14 C14 H14A 110.7 16_545 . ?
C14 C14 H14B 110.7 16_545 . ?
H14A C14 H14B 108.8 . . ?
Zr1 C6 H6 117.3 . . ?
C2 C6 Zr1 74.6(3) . . ?
C2 C6 H6 125.8 . . ?
C5 C6 Zr1 74.2(3) . . ?
C5 C6 C2 108.4(5) . . ?
C5 C6 H6 125.8 . . ?
Zr1 C4 H4 118.1 . . ?
C3 C4 Zr1 74.8(3) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 Zr1 73.4(3) . . ?
C5 C4 C3 108.8(4) . . ?
C5 C4 H4 125.6 . . ?
Zr1 C5 H5 117.4 . . ?
C6 C5 Zr1 73.8(3) . . ?
C6 C5 H5 125.9 . . ?
C4 C5 Zr1 74.8(3) . . ?
C4 C5 C6 108.1(5) . . ?
C4 C5 H5 125.9 . . ?
O7 Na1A S1 28.52(11) 18_655 18_655 ?
O7 Na1A O8 57.28(19) 18_655 18_655 ?
O7 Na1A Na1A 96.4(4) 18_655 18_655 ?
O7 Na1A O9B 96.5(4) 18_655 . ?
O8 Na1A S1 28.99(10) 18_655 18_655 ?
O8 Na1A S1 123.9(3) . 18_655 ?
O8 Na1A O7 152.4(4) . 18_655 ?
O8 Na1A O8 95.2(3) . 18_655 ?
O8 Na1A Na1A 62.4(2) . 18_655 ?
O8 Na1A Na1A 49.8(2) 18_655 18_655 ?
O8 Na1A O10A 106.5(6) . . ?
O8 Na1A O9B 103.2(5) . . ?
Na1A Na1A S1 74.0(3) 18_655 18_655 ?
O10A Na1A S1 116.1(5) . 18_655 ?
O10A Na1A O7 94.8(5) . 18_655 ?
O10A Na1A O8 137.9(6) . 18_655 ?
O10A Na1A Na1A 168.7(6) . 18_655 ?
O10A Na1A O9B 83.4(9) . . ?
O9B Na1A S1 116.0(3) . 18_655 ?
O9B Na1A O8 126.7(6) . 18_655 ?
O9B Na1A Na1A 96.7(7) . 18_655 ?
Na1A O10A H10A 128.3 . . ?
Na1A O10A H10B 127.2 . . ?
H10A O10A H10B 104.4 . . ?
Na1A O9B H9BA 121.1 . . ?
Na1A O9B H9BB 103.5 . . ?
H9BA O9B H9BB 104.5 . . ?
O8 Na1B H9AA 102.3 . . ?
O10B Na1B O8 135.4(13) . . ?
O10B Na1B H9AA 103.9 . . ?
O9A Na1B O8 90.4(9) . . ?
O9A Na1B O10B 122.9(17) . . ?
O9A Na1B H9AA 20.2 . . ?
Na1B O10B H10C 106.9 . . ?
Na1B O10B H10D 110.9 . . ?
H10C O10B H10D 104.5 . . ?
Na1B O9A H9AA 91.1 . . ?
Na1B O9A H9AB 113.4 . . ?
H9AA O9A H9AB 104.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
