Altering the solubility of metal-organic polyhedra <i>via</i> pendant functionalization of Cp<sub>3</sub>Zr<sub>3</sub>O(OH)<sub>3</sub> nodes.
Sullivan, Meghan G.; Sokolow, Gregory E.; Jensen, Eric T.; Crawley, Matthew R.; MacMillan, Samantha N.; Cook, Timothy R.; Dalton transactions (Cambridge, England : 2003) 52 (2023) 338–346; doi:10.1039/d2dt03401h

data_7711921
_publ_section_title
;
 Altering the solubility of metal-organic polyhedra <i>via</i> pendant
 functionalization of Cp<sub>3</sub>Zr<sub>3</sub>O(OH)<sub>3</sub> nodes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              338
_journal_page_last               346
_journal_paper_doi               10.1039/d2dt03401h
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C102 H72 F18 O20 Zr6, 2(Cl), 2(C3 H7 N O)'
_chemical_formula_sum            'C108 H86 Cl2 F18 N2 O22 Zr6'
_chemical_formula_weight         2724.00
_chemical_name_common            ZrMOP-tfmb-lantern
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                67.304(2)
_cell_angle_beta                 69.6690(10)
_cell_angle_gamma                83.2370(10)
_cell_formula_units_Z            2
_cell_length_a                   17.6615(2)
_cell_length_b                   22.1534(4)
_cell_length_c                   22.8454(4)
_cell_measurement_reflns_used    67204
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      77.4980
_cell_measurement_theta_min      3.3850
_cell_volume                     7731.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -118.00 -40.00   0.50    2.24    --  -48.30 -54.00 148.00  156
  2  \w    -48.00  24.00   0.50    2.24    --  -48.30  54.00 -67.00  144
  3  \w    -12.00  61.00   0.50    2.24    --   48.30 -54.00 148.00  146
  4  \w     35.00  66.00   0.50    2.24    --   48.30  54.00 -67.00   62
  5  \w    -40.00 -15.00   0.50    8.97    --  -86.25  54.00 -67.00   50
  6  \w   -140.00-115.00   0.50    8.97    --  -86.25 -54.00 148.00   50
  7  \w     95.00 121.00   0.50    8.97    --  107.75  54.00 -67.00   52
  8  \w     36.00  61.00   0.50    8.97    --  107.75 -54.00 148.00   50
  9  \w   -116.00 -91.00   0.50    2.24    --  -48.30-125.00 -30.00   50
 10  \w    -41.00  23.00   0.50    2.24    --  -48.30  37.00-150.00  128
 11  \w   -116.00 -77.00   0.50    2.24    --  -48.30-125.00  90.00   78
 12  \w   -119.00 -73.00   0.50    2.24    --  -48.30-125.00-150.00   92
 13  \w     47.00  95.00   0.50    2.24    --   48.30-125.00-180.00   96
 14  \w    -69.00 -42.00   0.50    8.97    --  -86.25  61.00-180.00   54
 15  \w    -49.00 -14.00   0.50    8.97    --  -86.25  45.00  60.00   70
 16  \w    -65.00 -15.00   0.50    8.97    --  -86.25  61.00  90.00  100
 17  \w    -46.00 -14.00   0.50    8.97    --  -86.25  45.00   0.00   64
 18  \w    119.00 177.00   0.50    8.97    --  107.75  15.00  90.00  116
 19  \w     47.00  72.00   0.50    8.97    --  107.75-100.00 -43.35   50
 20  \w     79.00 105.00   0.50    8.97    --  107.75 -94.00 150.00   52
 21  \w     44.00  74.00   0.50    8.97    --  107.75 -94.00  30.00   60
 22  \w     81.00 106.00   0.50    8.97    --  107.75 -94.00  30.00   50
 23  \w     37.00  64.00   0.50    8.97    --  107.75 -61.00 -30.00   54
 24  \w    128.00 168.00   0.50    8.97    --  107.75  30.00  30.00   80
 25  \w     37.00  71.00   0.50    8.97    --  107.75 -94.00 150.00   68
 26  \w     40.00  74.00   0.50    8.97    --  107.75 -94.00   0.00   68
 27  \w     37.00  62.00   0.50    8.97    --  107.75-125.00-150.00   50
 28  \w     81.00 106.00   0.50    8.97    --  107.75 -94.00 -30.00   50
 29  \w     81.00 106.00   0.50    8.97    --  107.75 -94.00   0.00   50
 30  \w     47.00  86.00   0.50    8.97    --  107.75-111.00   3.42   78
 31  \w     38.00  64.00   0.50    8.97    --  107.75 -94.00  90.00   52
 32  \w     77.00 105.00   0.50    8.97    --  107.75 -94.00  90.00   56
 33  \w     69.00 106.00   0.50    8.97    --  107.75 -77.00 120.00   74
 34  \w     78.00 107.00   0.50    8.97    --  107.75-100.00 -43.35   58
 35  \w    100.00 176.00   0.50    8.97    --  107.75  30.00-180.00  152
 36  \w     37.00  65.00   0.50    8.97    --  107.75 -61.00 120.00   56
 37  \w     96.00 123.00   0.50    8.97    --  107.75  61.00 120.00   54
 38  \w    129.00 176.00   0.50    8.97    --  107.75  61.00 120.00   94
 39  \w     42.00  94.00   0.50    8.97    --  107.75 -94.00 -90.00  104
 40  \w     45.00  70.00   0.50    8.97    --  107.75 -61.00 -90.00   50
 41  \w     44.00 104.00   0.50    8.97    --  107.75 -99.00  61.91  120
 42  \w    125.00 178.00   0.50    8.97    --  107.75  67.00-176.64  106
 43  \w    153.00 178.00   0.50    8.97    --  107.75 114.00 -51.73   50
 44  \w     42.00  74.00   0.50    8.97    --  107.75 -94.00 -30.00   64
 45  \w    124.00 150.00   0.50    8.97    --  107.75  61.00  90.00   52
 46  \w     41.00  76.00   0.50    8.97    --  107.75 -73.00  -7.55   70
 47  \w     64.00 109.00   0.50    8.97    --  107.75-125.00 -90.00   90
 48  \w     62.00 102.00   0.50    8.97    --  107.75 -77.00 -60.00   80
 49  \w     39.00  75.00   0.50    8.97    --  107.75-106.00-146.46   72
 50  \w     98.00 177.00   0.50    8.97    --  107.75  45.00 -90.00  158
 51  \w     40.00  68.00   0.50    8.97    --  107.75-100.00-121.89   56
 52  \w     82.00 107.00   0.50    8.97    --  107.75-100.00-121.89   50
 53  \w     89.00 115.00   0.50    8.97    --  107.75 -87.00  45.35   52
 54  \w     45.00  71.00   0.50    8.97    --  107.75 -77.00 -90.00   52
 55  \w     92.00 118.00   0.50    8.97    --  107.75  77.00  30.00   52
 56  \w    141.00 177.00   0.50    8.97    --  107.75  77.00  30.00   72
 57  \w     72.00 110.00   0.50    8.97    --  107.75-125.00 -30.00   76
 58  \w     92.00 178.00   0.50    8.97    --  107.75  77.00-150.00  172
 59  \w     66.00  92.00   0.50    8.97    --  107.75-125.00 -60.00   52
 60  \w     70.00 106.00   0.50    8.97    --  107.75-102.00 -69.07   72
 61  \w     98.00 150.00   0.50    8.97    --  107.75  45.00 -60.00  104
 62  \w    101.00 164.00   0.50    8.97    --  107.75 125.00-150.00  126
 63  \w    108.00 169.00   0.50    8.97    --  107.75  61.00 -30.00  122
 64  \w     88.00 130.00   0.50    8.97    --  107.75  72.00 164.05   84
 65  \w     88.00 130.00   0.50    8.97    --  107.75  74.00 -19.36   84
 66  \w    142.00 175.00   0.50    8.97    --  107.75  74.00 -19.36   66
 67  \w     39.00  64.00   0.50    8.97    --  107.75 -77.00  60.00   50
 68  \w     69.00 105.00   0.50    8.97    --  107.75 -77.00  60.00   72
 69  \w    120.00 155.00   0.50    8.97    --  107.75  45.00-120.00   70
 70  \w     69.00 110.00   0.50    8.97    --  107.75-125.00-120.00   82
 71  \w    133.00 159.00   0.50    8.97    --  107.75  30.00 120.00   52
 72  \w    151.00 176.00   0.50    8.97    --  107.75  30.00 -30.00   50
 73  \w     36.00  62.00   0.50    8.97    --  107.75-125.00 -60.00   52
 74  \w    107.00 141.00   0.50    8.97    --  107.75  30.00 -30.00   68
 75  \w    124.00 150.00   0.50    8.97    --  107.75  15.00 120.00   52
 76  \w    122.00 147.00   0.50    8.97    --  107.75 125.00-120.00   50
 77  \w    145.00 174.00   0.50    8.97    --  107.75  61.00-180.00   58
 78  \w    122.00 172.00   0.50    8.97    --  107.75  61.00-166.67  100
 79  \w     83.00 109.00   0.50    8.97    --  107.75-125.00  90.00   52
 80  \w     36.00  67.00   0.50    8.97    --  107.75 -61.00   0.00   62
 81  \w     46.00  72.00   0.50    8.97    --  107.75 -77.00-120.00   52
 82  \w     62.00  88.00   0.50    8.97    --  107.75 -77.00 -30.00   52
 83  \w     67.00  93.00   0.50    8.97    --  107.75 -77.00   0.00   52
 84  \w     41.00  67.00   0.50    8.97    --  107.75 -94.00 120.00   52
 85  \w    122.00 148.00   0.50    8.97    --  107.75  98.00 178.16   52
 86  \w    149.00 174.00   0.50    8.97    --  107.75  98.00 178.16   50
 87  \w     37.00 105.00   0.50    8.97    --  107.75 -94.00-120.00  136
 88  \w     45.00 107.00   0.50    8.97    --  107.75-104.00 135.24  124
 89  \w    101.00 171.00   0.50    8.97    --  107.75  86.00 -74.68  140
 90  \w     87.00 116.00   0.50    8.97    --  107.75-131.00 109.80   58
 91  \w    100.00 145.00   0.50    8.97    --  107.75  45.00   0.00   90
 92  \w    118.00 144.00   0.50    8.97    --  107.75  45.00  30.00   52
 93  \w    124.00 150.00   0.50    8.97    --  107.75  45.00 150.00   52
 94  \w     73.00  98.00   0.50    8.97    --  107.75-162.00 -89.89   50
 95  \w    145.00 171.00   0.50    8.97    --  107.75 134.00 -72.07   52
 96  \w     85.00 111.00   0.50    8.97    --  107.75 -80.00-124.50   52
 97  \w     48.00  76.00   0.50    8.97    --  107.75 -83.00  99.78   56
 98  \w     83.00 109.00   0.50    8.97    --  107.75 -83.00  99.78   52
 99  \w     41.00  70.00   0.50    8.97    --  107.75 -78.00  29.17   58
100  \w     91.00 125.00   0.50    8.97    --  107.75-143.00 -89.82   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0634905000
_diffrn_orient_matrix_UB_12      0.0376672000
_diffrn_orient_matrix_UB_13      -0.0321833000
_diffrn_orient_matrix_UB_21      -0.0300632000
_diffrn_orient_matrix_UB_22      0.0318023000
_diffrn_orient_matrix_UB_23      0.0530936000
_diffrn_orient_matrix_UB_31      0.0610029000
_diffrn_orient_matrix_UB_32      0.0570405000
_diffrn_orient_matrix_UB_33      -0.0462541000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            199421
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.477
_diffrn_reflns_theta_min         2.162
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.140
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_recrystallization_method 'Grown from reaction mixture'
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.121
_refine_diff_density_max         1.172
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1601
_refine_ls_number_reflns         32574
_refine_ls_number_restraints     1105
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0745
_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/[\s^2^(Fo^2^)+(0.1740P)^2^+2.1414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2412
_refine_ls_wR_factor_ref         0.2535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25401
_reflns_number_total             32574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03401h2.cif
_cod_data_source_block           rmc21_abs
_cod_depositor_comments
'Adding full bibliography for 7711919--7711923.cif.'
_cod_database_code               7711921
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C204H156Cl4F36O40Zr12
_shelx_estimated_absorpt_t_max   0.634
_shelx_estimated_absorpt_t_min   0.414
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C97-F20 = C97-F19 = C97-F21
 1.328 with sigma of 0.02
 F20-F19 = F20-F21 = F19-F21
 2.125 with sigma of 0.02
 C37-F7 = C37-F9 = C37-F8
 1.328 with sigma of 0.02
 F7-F9 = F7-F8 = F9-F8
 2.125 with sigma of 0.02
 C37-F10 = C37-F12 = C37-F11
 1.328 with sigma of 0.02
 F10-F12 = F10-F11 = F12-F11
 2.125 with sigma of 0.02
 C50-F14 = C50-F13 = C50-F15
 1.328 with sigma of 0.02
 F14-F13 = F14-F13 = F13-F15
 2.125 with sigma of 0.02
 C50-F17 = C50-F18 = C50-F16
 1.328 with sigma of 0.02
 F17-F18 = F17-F16 = F18-F16
 2.125 with sigma of 0.02
 C50-F15
 1.27 with sigma of 0.02
 C50-F13
 1.36 with sigma of 0.02
 C50-F14
 1.29 with sigma of 0.02
 C61-C60 = C60-C58
 1.36 with sigma of 0.02
 C62-C63
 1.38 with sigma of 0.02
 C62-C61 = C58-C57 = C57-C63
 1.37 with sigma of 0.02
 C64-F31
 1.29 with sigma of 0.02
 C64-F33
 1.27 with sigma of 0.02
 C64-F32
 1.36 with sigma of 0.02
 C73-C74 = C76-C71 = C71-C72
 1.37 with sigma of 0.02
 C74-C75 = C75-C76
 1.36 with sigma of 0.02
 C73-C72
 1.38 with sigma of 0.02
 C123-F30
 1.27 with sigma of 0.02
 C123-F28
 1.29 with sigma of 0.02
 C123-F29
 1.36 with sigma of 0.02
 C96-C95 = C93-C92 = C92-C91
 1.37 with sigma of 0.02
 C96-C91
 1.38 with sigma of 0.02
 C95-C94 = C94-C93
 1.36 with sigma of 0.02
 C110-F24
 1.29 with sigma of 0.02
 C110-F22
 1.36 with sigma of 0.02
 C110-F23
 1.27 with sigma of 0.02
 C61-C64
 1.5 with sigma of 0.02
 C50-C47 = C61-C64 = C107-C110 = C123-C120
 1.5 with sigma of 0.04
 C77-F6
 1.29 with sigma of 0.02
 C84-F1
 1.36 with sigma of 0.02
 C84-C81
 1.5 with sigma of 0.04
 C84-F3
 1.29 with sigma of 0.02
 C77-F5
 1.27 with sigma of 0.02
 C84-F2
 1.27 with sigma of 0.02
 C77-F4
 1.36 with sigma of 0.02
 C97-C94
 1.5 with sigma of 0.04
 C37-F11
 1.27 with sigma of 0.02
 C37-F12
 1.36 with sigma of 0.02
 C37-F10
 1.29 with sigma of 0.02
 C94-C97
 1.59 with sigma of 0.02
 C104-C103
 1.5 with sigma of 0.2
 C77-C74
 1.5 with sigma of 0.03
 C62-C60 = C60-C57 = C58-C63
 2.37 with sigma of 0.04
 C62-C57
 2.38 with sigma of 0.04
 C61-C58
 2.36 with sigma of 0.04
 C73-C75 = C75-C71 = C76-C72
 2.37 with sigma of 0.04
 C74-C76
 2.36 with sigma of 0.04
 C73-C71
 2.38 with sigma of 0.04
 C95-C93
 2.36 with sigma of 0.04
 C96-C92
 2.38 with sigma of 0.04
 C96-C94 = C94-C92 = C93-C91
 2.37 with sigma of 0.04
 C94-F7 \\sim C94-F9 \\sim C94-F8
 with sigma of 0.1
 C34-F7 \\sim C34-F9 \\sim C34-F8
 with sigma of 0.1
 C34-F10 \\sim C34-F12 \\sim C34-F11
 with sigma of 0.1
 C47-F14 \\sim C47-F13 \\sim C47-F15
 with sigma of 0.1
 C47-F17 \\sim C47-F18 \\sim C47-F16
 with sigma of 0.1
 C50-F14 \\sim C50-F13 \\sim C50-F15
 with sigma of 0.02
 F14-F13 \\sim F13-F15 \\sim F15-F14
 with sigma of 0.03
 C62-C57 \\sim C62-C60 \\sim C57-C60 \\sim C58-C61 \\sim C58-C63 \\sim C63-C61
 with sigma of 0.04
 C62-C61 \\sim C61-C60 \\sim C60-C58 \\sim C58-C57 \\sim C57-C63 \\sim C63-C62
 with sigma of 0.02
 F31-F32 \\sim F32-F33 \\sim F33-F31
 with sigma of 0.03
 C64-F31 \\sim C64-F32 \\sim C64-F33
 with sigma of 0.02
 C73-C74 \\sim C74-C75 \\sim C75-C76 \\sim C76-C71 \\sim C71-C72 \\sim C72-C73
 with sigma of 0.02
 C73-C71 \\sim C73-C75 \\sim C71-C75 \\sim C76-C74 \\sim C76-C72 \\sim C72-C74
 with sigma of 0.04
 F28-F29 \\sim F29-F30 \\sim F30-F28
 with sigma of 0.03
 C123-F28 \\sim C123-F29 \\sim C123-F30
 with sigma of 0.02
 C96-C92 \\sim C96-C94 \\sim C92-C94 \\sim C93-C95 \\sim C93-C91 \\sim C91-C95
 with sigma of 0.04
 C96-C95 \\sim C95-C94 \\sim C94-C93 \\sim C93-C92 \\sim C92-C91 \\sim C91-C96
 with sigma of 0.02
 C73-C75 \\sim C82-C80
 with sigma of 0.04
 C75-C71 \\sim C80-C78
 with sigma of 0.04
 C74-C72 \\sim C81-C83
 with sigma of 0.04
 C69-C71 \\sim C69-C78
 with sigma of 0.04
 C73-C72 \\sim C82-C83
 with sigma of 0.02
 C74-C75 \\sim C81-C80
 with sigma of 0.02
 C75-C76 \\sim C80-C79
 with sigma of 0.02
 C76-C71 \\sim C79-C78
 with sigma of 0.02
 C73-C71 \\sim C82-C78
 with sigma of 0.04
 C74-C76 \\sim C81-C79
 with sigma of 0.04
 C73-C74 \\sim C82-C81
 with sigma of 0.02
 C71-C72 \\sim C78-C83
 with sigma of 0.02
 C76-C72 \\sim C79-C83
 with sigma of 0.04
 C110-F24 \\sim C110-F22 \\sim C110-F23
 with sigma of 0.02
 F24-F22 \\sim F22-F23 \\sim F23-F24
 with sigma of 0.03
 F6-F4 \\sim F4-F5 \\sim F5-F6
 with sigma of 0.03
 F3-F1 \\sim F1-F2 \\sim F2-F3
 with sigma of 0.03
 C84-F3 \\sim C84-F1 \\sim C84-F2
 with sigma of 0.02
 C77-F6 \\sim C77-F4 \\sim C77-F5
 with sigma of 0.02
 C111-C115 \\sim C124-C128
 with sigma of 0.02
 C113-C114 \\sim C126-C127
 with sigma of 0.02
 C117-C122 \\sim C130-C131
 with sigma of 0.02
 C118-C119 \\sim C135-C134
 with sigma of 0.02
 F28-F29 \\sim F26-F25
 with sigma of 0.04
 C121-C123 \\sim C132-C136
 with sigma of 0.04
 C116-C117 \\sim C129-C130
 with sigma of 0.02
 C117-C119 \\sim C130-C134
 with sigma of 0.04
 C120-F28 \\sim C133-F26
 with sigma of 0.04
 C120-F30 \\sim C133-F27
 with sigma of 0.04
 C118-C117 \\sim C135-C130
 with sigma of 0.02
 C122-C120 \\sim C131-C133
 with sigma of 0.04
 C115-C114 \\sim C128-C127
 with sigma of 0.02
 C115-C116 \\sim C128-C129
 with sigma of 0.02
 C117-C121 \\sim C130-C132
 with sigma of 0.04
 C123-F28 \\sim C136-F26
 with sigma of 0.02
 C123-F29 \\sim C136-F25
 with sigma of 0.02
 C123-F30 \\sim C136-F27
 with sigma of 0.02
 C121-C119 \\sim C132-C134
 with sigma of 0.04
 C121-F30 \\sim C132-F27
 with sigma of 0.04
 C120-F29 \\sim C133-F25
 with sigma of 0.04
 C119-C123 \\sim C134-C136
 with sigma of 0.04
 Zr3-C111 \\sim Zr3-C124
 with sigma of 0.04
 C122-C121 \\sim C131-C132
 with sigma of 0.02
 Zr3-C114 \\sim Zr3-C127
 with sigma of 0.04
 Zr3-C116 \\sim Zr3-C129
 with sigma of 0.04
 C111-C113 \\sim C124-C126
 with sigma of 0.04
 C111-C114 \\sim C124-C127
 with sigma of 0.04
 F28-F30 \\sim F26-F27
 with sigma of 0.04
 C111-C116 \\sim C124-C129
 with sigma of 0.04
 F29-F30 \\sim F25-F27
 with sigma of 0.04
 C121-C120 \\sim C132-C133
 with sigma of 0.02
 C114-C116 \\sim C127-C129
 with sigma of 0.04
 C120-C119 \\sim C133-C134
 with sigma of 0.02
 C116-C118 \\sim C129-C135
 with sigma of 0.04
 C120-C123 \\sim C133-C136
 with sigma of 0.02
 C116-C122 \\sim C129-C131
 with sigma of 0.04
 C118-C122 \\sim C135-C131
 with sigma of 0.04
 C118-C120 \\sim C135-C133
 with sigma of 0.04
 Zr3-C115 \\sim Zr3-C128
 with sigma of 0.02
 C115-C113 \\sim C128-C126
 with sigma of 0.04
 C115-C117 \\sim C128-C130
 with sigma of 0.04
 Zr3-C113 \\sim Zr3-C126
 with sigma of 0.02
 F10-F12 \\sim F12-F11 \\sim F11-F10
 with sigma of 0.03
 C37-F10 \\sim C37-F12 \\sim C37-F11
 with sigma of 0.02
 C37-F10 \\sim C37-F7
 with sigma of 0.02
 C37-F11 \\sim C37-F8
 with sigma of 0.02
 C37-F12 \\sim C37-F9
 with sigma of 0.02
3. Restrained planarity
 C120, C121, C119, C118, C122, C117
 with sigma of 0.1
 C50, C47, C46, C45, C44, C49, C48
 with sigma of 0.1
 C62, C61, C60, C58, C57, C63
 with sigma of 0.1
 C73, C74, C75, C76, C71, C72
 with sigma of 0.1
 C96, C95, C94, C93, C92, C91
 with sigma of 0.1
 C79, C78, C83, C80, C81, C82
 with sigma of 0.1
 C97, C94, C95, C96, C91, C92, C93
 with sigma of 0.1
 C110, C107, C106, C108, C105, C109, C104, C103
 with sigma of 0.1
 C90, C91, C92, C96, C93, C95, C94, C97
 with sigma of 0.1
 C74, C77, C73, C75, C76, C72, C71
 with sigma of 0.1
 C71, C70, C72, C76, C75, C73, C74, C77
 with sigma of 0.1
 C70, C78, C83, C79, C81, C82, C80, C84
 with sigma of 0.1
 C43, C44, C49, C45, C48, C46, C47, C50
 with sigma of 0.1
4. Rigid bond restraints
 C120
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C50, C47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C90
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C103, C109, C104, C105, C106, C107, C108
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C136, C133, C132, C131, C130, C135, C134, C129
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C44: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C50 \\sim C47 \\sim C46 \\sim C45 \\sim C44 \\sim C49 \\sim C48: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C35 \\sim C36 \\sim C32 \\sim C33 \\sim C34 \\sim C31 \\sim C30: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C121 \\sim C120 \\sim C118 \\sim C119 \\sim C117 \\sim C122: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
F14 \\sim F13 \\sim F15: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C62 \\sim C61 \\sim C60 \\sim C58 \\sim C57 \\sim C63: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C60 \\sim C58 \\sim C57 \\sim C63 \\sim C62 \\sim C61 \\sim C64 \\sim F33 \\sim
F32 \\sim F31 \\sim C56: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C73 \\sim C74 \\sim C75 \\sim C76 \\sim C71 \\sim C72: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C96 \\sim C95 \\sim C94 \\sim C93 \\sim C92 \\sim C91: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C105 \\sim C104 \\sim C106 \\sim C108 \\sim C109 \\sim C107: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C77 \\sim C74 \\sim C72 \\sim C76 \\sim C71 \\sim C73 \\sim C75: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C84 \\sim C81 \\sim C80 \\sim C79 \\sim C78 \\sim C83 \\sim C82: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C110 \\sim C107 \\sim C106 \\sim C105 \\sim C108 \\sim C109 \\sim C104: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C110 \\sim C107 \\sim C108 \\sim C106 \\sim C105 \\sim C109: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C81) \\sim Ueq, Uanis(C80) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C82) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C123) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C107) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C83) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C84) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C131) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C133) \\sim Ueq,
Uanis(C132) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C135) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C124) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C124) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C129) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C113) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C111) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C103) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
6. Rigid body (RIGU) restrains
 C62, C61, C60, C58, C57, C63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C73, C74, C75, C76, C71, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C96, C95, C94, C93, C92, C91
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F25, F29, F30, F27, F28, F26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(H70C)=Sof(H70D)=Sof(C80)=Sof(H80)=Sof(C81)=Sof(C82)=Sof(H82)=Sof(C83)=
 Sof(H83)=Sof(C78)=Sof(C79)=Sof(H79)=Sof(C84)=Sof(F3)=Sof(F1)=Sof(F2)=1-FVAR(1)
 Sof(H70A)=Sof(H70B)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(C75)=Sof(H75)=Sof(C76)=
 Sof(H76)=Sof(C71)=Sof(C72)=Sof(H72)=Sof(C77)=Sof(F6)=Sof(F4)=Sof(F5)=FVAR(1)
 Sof(C125)=Sof(H125)=Sof(C126)=Sof(H126)=Sof(C127)=Sof(H127)=Sof(C128)=
 Sof(C124)=Sof(H124)=Sof(C129)=Sof(H12A)=Sof(H12B)=Sof(C135)=Sof(H135)=
 Sof(C130)=Sof(C131)=Sof(H131)=Sof(C132)=Sof(H132)=Sof(C133)=Sof(C134)=
 Sof(H134)=Sof(C136)=Sof(F27)=Sof(F25)=Sof(F26)=1-FVAR(2)
 Sof(C113)=Sof(H113)=Sof(C114)=Sof(H114)=Sof(C115)=Sof(C111)=Sof(H111)=
 Sof(C112)=Sof(H112)=Sof(C116)=Sof(H11A)=Sof(H11B)=Sof(C118)=Sof(H118)=
 Sof(C117)=Sof(C122)=Sof(H122)=Sof(C121)=Sof(H121)=Sof(C120)=Sof(C119)=
 Sof(H119)=Sof(C123)=Sof(F28)=Sof(F29)=Sof(F30)=FVAR(2)
 Sof(F14)=Sof(F13)=Sof(F15)=1-FVAR(3)
 Sof(F17)=Sof(F18)=Sof(F16)=FVAR(3)
 Sof(F8)=Sof(F9)=Sof(F7)=1-FVAR(4)
 Sof(F10)=Sof(F12)=Sof(F11)=FVAR(4)
 Sof(C105)=Sof(H105)=Sof(C106)=Sof(H106)=Sof(C107)=Sof(C108)=Sof(H108)=
 Sof(C109)=Sof(H109)=Sof(C104)=Sof(C110)=Sof(F24)=Sof(F22)=Sof(F23)=Sof(C103)=
 Sof(H10A)=Sof(H10B)=Sof(C102)=Sof(C98)=Sof(H98)=Sof(C99)=Sof(H99)=Sof(C100)=
 Sof(H100)=Sof(C101)=Sof(H101)=1-FVAR(5)
 Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88)=Sof(C89)=Sof(C85)=
 Sof(H85)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(C96)=Sof(H96)=Sof(C95)=Sof(H95)=
 Sof(C94)=Sof(C93)=Sof(H93)=Sof(C92)=Sof(H92)=Sof(C91)=Sof(C97)=Sof(F19)=
 Sof(F20)=Sof(F21)=FVAR(5)
8.a Ternary CH refined with riding coordinates:
 C86(H86)
8.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C43(H43A,H43B), C70(H70A,H70B), C70(H70C,H70D), C116(H11A,
 H11B), C90(H90A,H90B), C56(H56A,H56B), C129(H12A,H12B), C103(H10A,H10B)
8.c Aromatic/amide H refined with riding coordinates:
 C142(H), C15(H15), C11(H11), C12(H12), C6(H6), C7(H7), C67(H67), C139(HA),
 C68(H68), C22(H22), C14(H14), C3(H3), C26(H26), C28(H28), C54(H54), C19(H19),
 C25(H25), C23(H23), C20(H20), C4(H4), C27(H27), C65(H65), C66(H66), C41(H41),
 C40(H40), C38(H38), C51(H51), C52(H52), C53(H53), C87(H87), C88(H88), C85(H85),
  C113(H113), C114(H114), C111(H111), C112(H112), C39(H39), C49(H49), C48(H48),
 C46(H46), C45(H45), C33(H33), C35(H35), C36(H36), C32(H32), C118(H118),
 C122(H122), C121(H121), C119(H119), C62(H62), C60(H60), C58(H58), C63(H63),
 C73(H73), C75(H75), C76(H76), C72(H72), C96(H96), C95(H95), C93(H93), C92(H92),
  C80(H80), C82(H82), C83(H83), C79(H79), C105(H105), C106(H106), C108(H108),
 C109(H109), C125(H125), C126(H126), C127(H127), C124(H124), C135(H135),
 C131(H131), C132(H132), C134(H134), C98(H98), C99(H99), C100(H100), C101(H101)
8.d Fitted pentagon refined as free rotating group:
 C86(C87,C88,C89,C85), C113(C114,C115,C111,C112), C125(C126,C127,C128,C124),
 C102(C98,C99,C100,C101)
8.e Fitted hexagon refined as free rotating group:
 C44(C49,C48,C47,C46,C45), C33(C34,C35,C36,C31,C32), C118(C117,C122,C121,C120,
 C119), C80(C81,C82,C83,C78,C79), C105(C106,C107,C108,C109,C104), C135(C130,
 C131,C132,C133,C134)
8.f Idealised Me refined as rotating group:
 C140(HB,HC,HD), C141(HE,HF,HG), C138(HH,HI,HJ), C137(HK,HL,HM)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 687 electrons were 
found in a volume of 2436\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
8[C3H7NO], 2[H2O] per Asymmetric Unit 
which account for 680 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              63629
_shelx_hkl_checksum              5382
_shelx_fab_checksum              7071
_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 1.499
_oxdiff_exptl_absorpt_empirical_full_min 0.692