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_7711923
_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
'C124 H110 O40 Zr12, C147 H124 O40 Zr12, C142.5 H122 O40 Zr12, 12(Cl), 4(O), C6, 47[C3H7NO]'
_chemical_formula_sum            'C141 Cl4 O41.33 Zr12'
_chemical_formula_weight         3591.18
_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_primary     dual
_audit_creation_date             2022-12-01
_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                86.1600(10)
_cell_angle_beta                 86.3290(10)
_cell_angle_gamma                63.7150(10)
_cell_formula_units_Z            6
_cell_length_a                   31.9619(3)
_cell_length_b                   35.5863(3)
_cell_length_c                   42.8112(4)
_cell_measurement_reflns_used    147874
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      66.0010
_cell_measurement_theta_min      2.4380
_cell_volume                     43528.7(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      101.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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    -28.00  43.00   0.50    5.06    --   -0.78  89.00 139.00  142
  2  \w    -20.00  26.00   0.50    5.06    --   -0.78 -89.00  23.00   92
  3  \w    101.00 156.00   0.50   71.90    --   83.87  89.00 139.00  110
  4  \w     12.00 105.00   0.50   71.90    --   83.87 -89.00  23.00  186
  5  \w    -79.00 -13.00   0.50   71.90    --  -85.43  89.00 139.00  132
  6  \w   -157.00 -79.00   0.50   71.90    --  -85.43 -89.00  23.00  156
  7  \w    -73.00  10.00   0.50    5.06    --   -0.78 -37.00-180.00  166
  8  \w    -12.00  72.00   0.50    5.06    --   -0.78  37.00 150.00  168
  9  \w    -72.00  13.00   0.50    5.06    --   -0.78 -57.00   0.00  170
 10  \w    -12.00  72.00   0.50    5.06    --   -0.78  37.00-150.00  168
 11  \w     12.00  66.00   0.50   71.90    --   83.87 -57.00-120.00  108
 12  \w     12.00  42.00   0.50   71.90    --   83.87 -37.00 -60.00   60
 13  \w     34.00 111.00   0.50   71.90    --   83.87-125.00 -90.00  154
 14  \w     12.00 106.00   0.50   71.90    --   83.87 -99.00   0.00  188
 15  \w     12.00  66.00   0.50   71.90    --   83.87 -57.00   0.00  108
 16  \w     34.00 111.00   0.50   71.90    --   83.87-125.00  30.00  154
 17  \w     34.00 111.00   0.50   71.90    --   83.87-125.00-150.00  154
 18  \w     12.00  42.00   0.50   71.90    --   83.87 -37.00-120.00   60
 19  \w     34.00 111.00   0.50   71.90    --   83.87-125.00   0.00  154
 20  \w     12.00  42.00   0.50   71.90    --   83.87 -37.00-150.00   60
 21  \w     12.00  42.00   0.50   71.90    --   83.87 -37.00 -90.00   60
 22  \w     34.00 111.00   0.50   71.90    --   83.87-125.00 120.00  154
 23  \w   -160.00 -74.00   0.50   71.90    --  -85.43 -19.00-120.00  172
 24  \w    -42.00 -13.00   0.50   71.90    --  -85.43  37.00  60.00   58
 25  \w    -86.00 -13.00   0.50   71.90    --  -85.43 125.00 150.00  146
 26  \w    -66.00 -13.00   0.50   71.90    --  -85.43  57.00 -60.00  106
 27  \w    -42.00 -13.00   0.50   71.90    --  -85.43  37.00  90.00   58
 28  \w    -42.00 -13.00   0.50   71.90    --  -85.43  37.00 120.00   58
 29  \w   -105.00 -13.00   0.50   71.90    --  -85.43  77.00 -60.00  184
 30  \w   -157.00 -71.00   0.50   71.90    --  -85.43 -57.00  30.00  172
 31  \w    -42.00 -13.00   0.50   71.90    --  -85.43  37.00-180.00   58
 32  \w   -157.00 -86.00   0.50   71.90    --  -85.43 -99.00   0.00  142
 33  \w    -66.00 -13.00   0.50   71.90    --  -85.43  57.00 120.00  106
 34  \w    -74.00  10.00   0.50    5.06    --   -0.78 -19.00  60.00  168
 35  \w    -72.00  21.00   0.50    5.06    --   -0.78 -77.00 -30.00  186
 36  \w    -12.00  74.00   0.50    5.06    --   -0.78  19.00 120.00  172
 37  \w    -12.00  74.00   0.50    5.06    --   -0.78  19.00   0.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            701220
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        66.950
_diffrn_reflns_theta_max         66.950
_diffrn_reflns_theta_min         2.070
_exptl_absorpt_coefficient_mu    4.050
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.172
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
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_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.822
_exptl_crystal_description       block
_exptl_crystal_F_000             10348
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.225
_refine_diff_density_max         1.628
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4854
_refine_ls_number_reflns         150901
_refine_ls_number_restraints     8818
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.1233
_refine_ls_shift/su_max          0.420
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3593
_refine_ls_wR_factor_ref         0.3956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                75073
_reflns_number_total             150901
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03401h2.cif
_cod_data_source_block           rmc24_abs
_cod_depositor_comments
'Adding full bibliography for 7711919--7711923.cif.'
_cod_database_code               7711923
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.463
_shelx_estimated_absorpt_t_min   0.292
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
2. Restrained distances
 C1G-C1H = C1J-C1K = C1K-C1L
 1.37 with sigma of 0.02
 C1H-C1I = C1I-C1J
 1.36 with sigma of 0.02
 C1G-C1L
 1.38 with sigma of 0.02
 C1M-C1R
 1.38 with sigma of 0.02
 C1M-C1N = C1P-C1Q = C1Q-C1R
 1.37 with sigma of 0.02
 C1N-C1O = C1O-C1P
 1.36 with sigma of 0.02
 C1T-C1U = C1U-C1V
 1.36 with sigma of 0.02
 C1S-C1T = C1V-C1W = C1W-C1X
 1.37 with sigma of 0.02
 C1S-C1X
 1.38 with sigma of 0.02
 C1Y-C1Z = C2B-C2C = C2C-C2D
 1.37 with sigma of 0.02
 C1Y-C2D
 1.38 with sigma of 0.02
 C1Z-C2A = C2A-C2B
 1.36 with sigma of 0.02
 C2A-C95
 1.5 with sigma of 0.2
 C2F-C2G = C2G-C2H
 1.36 with sigma of 0.02
 C2E-C2F = C2H-C2I = C2I-C2J
 1.37 with sigma of 0.02
 C2E-C2J
 1.38 with sigma of 0.02
 C1A-C1B = C1D-C1E = C1E-C1F
 1.37 with sigma of 0.02
 C1A-C1F
 1.38 with sigma of 0.02
 C1B-C1C = C1C-C1D
 1.36 with sigma of 0.02
 C0GD-C1C
 1.5 with sigma of 0.1
 C2L-C2M = C2M-C2N
 1.36 with sigma of 0.02
 C2K-C2L = C2N-C2O = C2O-C2P
 1.37 with sigma of 0.02
 C2K-C2P
 1.38 with sigma of 0.02
 C2Q-C2V
 1.38 with sigma of 0.02
 C2R-C2S = C2S-C2T
 1.36 with sigma of 0.02
 C2Q-C2R = C2T-C2U = C2U-C2V
 1.37 with sigma of 0.02
 C38-C0E0
 1.74 with sigma of 0.02
 C73-C39
 3.13 with sigma of 0.02
 C1G-C1I = C1I-C1K = C1J-C1L
 2.37 with sigma of 0.04
 C1G-C1K
 2.38 with sigma of 0.04
 C1H-C1J
 2.36 with sigma of 0.04
 C1M-C1Q
 2.38 with sigma of 0.04
 C1M-C1O = C1O-C1Q = C1P-C1R
 2.37 with sigma of 0.04
 C1N-C1P
 2.36 with sigma of 0.04
 C1S-C1U = C1U-C1W = C1V-C1X
 2.37 with sigma of 0.04
 C1S-C1W
 2.38 with sigma of 0.04
 C1T-C1V
 2.36 with sigma of 0.04
 C1Y-C2C
 2.38 with sigma of 0.04
 C1Z-C2B
 2.36 with sigma of 0.04
 C1Y-C2A = C2A-C2C = C2B-C2D
 2.37 with sigma of 0.04
 C2F-C2H
 2.36 with sigma of 0.04
 C2E-C2G = C2G-C2I = C2H-C2J
 2.37 with sigma of 0.04
 C2E-C2I
 2.38 with sigma of 0.04
 C1A-C1C = C1C-C1E = C1D-C1F
 2.37 with sigma of 0.04
 C1B-C1D
 2.36 with sigma of 0.04
 C1A-C1E
 2.38 with sigma of 0.04
 C2K-C2O
 2.38 with sigma of 0.04
 C2K-C2M = C2M-C2O = C2N-C2P
 2.37 with sigma of 0.04
 C2L-C2N
 2.36 with sigma of 0.04
 C2Q-C2S = C2S-C2U = C2T-C2V
 2.37 with sigma of 0.04
 C2Q-C2U
 2.38 with sigma of 0.04
 C2R-C2T
 2.36 with sigma of 0.04
 C1G-C1K \\sim C1G-C1I \\sim C1K-C1I \\sim C1J-C1H \\sim C1J-C1L \\sim C1L-C1H
 with sigma of 0.04
 C1G-C1H \\sim C1H-C1I \\sim C1I-C1J \\sim C1J-C1K \\sim C1K-C1L \\sim C1L-C1G
 with sigma of 0.02
 C1M-C1Q \\sim C1M-C1O \\sim C1Q-C1O \\sim C1P-C1N \\sim C1P-C1R \\sim C1R-C1N
 with sigma of 0.04
 C1M-C1N \\sim C1N-C1O \\sim C1O-C1P \\sim C1P-C1Q \\sim C1Q-C1R \\sim C1R-C1M
 with sigma of 0.02
 C1S-C1T \\sim C1T-C1U \\sim C1U-C1V \\sim C1V-C1W \\sim C1W-C1X \\sim C1X-C1S
 with sigma of 0.02
 C1S-C1W \\sim C1S-C1U \\sim C1W-C1U \\sim C1V-C1T \\sim C1V-C1X \\sim C1X-C1T
 with sigma of 0.04
 C1Y-C1Z \\sim C1Z-C2A \\sim C2A-C2B \\sim C2B-C2C \\sim C2C-C2D \\sim C2D-C1Y
 with sigma of 0.02
 C1Y-C2C \\sim C1Y-C2A \\sim C2C-C2A \\sim C2B-C1Z \\sim C2B-C2D \\sim C2D-C1Z
 with sigma of 0.04
 C2E-C2F \\sim C2F-C2G \\sim C2G-C2H \\sim C2H-C2I \\sim C2I-C2J \\sim C2J-C2E
 with sigma of 0.02
 C2E-C2I \\sim C2E-C2G \\sim C2I-C2G \\sim C2H-C2F \\sim C2H-C2J \\sim C2J-C2F
 with sigma of 0.04
 C1A-C1E \\sim C1A-C1C \\sim C1E-C1C \\sim C1D-C1B \\sim C1D-C1F \\sim C1F-C1B
 with sigma of 0.04
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1A
 with sigma of 0.02
 C2K-C2O \\sim C2K-C2M \\sim C2O-C2M \\sim C2N-C2L \\sim C2N-C2P \\sim C2P-C2L
 with sigma of 0.04
 C2K-C2L \\sim C2L-C2M \\sim C2M-C2N \\sim C2N-C2O \\sim C2O-C2P \\sim C2P-C2K
 with sigma of 0.02
 C2Q-C2U \\sim C2Q-C2S \\sim C2U-C2S \\sim C2T-C2R \\sim C2T-C2V \\sim C2V-C2R
 with sigma of 0.04
 C2Q-C2R \\sim C2R-C2S \\sim C2S-C2T \\sim C2T-C2U \\sim C2U-C2V \\sim C2V-C2Q
 with sigma of 0.02
3. Restrained planarity
 C1G, C1H, C1I, C1J, C1K, C1L
 with sigma of 0.1
 C1M, C1N, C1O, C1P, C1Q, C1R
 with sigma of 0.1
 C1S, C1T, C1U, C1V, C1W, C1X
 with sigma of 0.1
 C1Y, C1Z, C2A, C2B, C2C, C2D
 with sigma of 0.1
 C2E, C2F, C2G, C2H, C2I, C2J
 with sigma of 0.1
 C0A7, C085, C0A0, C23, C08U
 with sigma of 0.1
 C1A, C1B, C1C, C1D, C1E, C1F
 with sigma of 0.1
 C2K, C2L, C2M, C2N, C2O, C2P
 with sigma of 0.1
 C2Q, C2R, C2S, C2T, C2U, C2V
 with sigma of 0.1
 C1K_$1, C1L_$1, C1G_$1, C1H_$1, C1I_$1, C1J_$1, C0FB_$1
 with sigma of 0.1
 C2N, C2O, C2P, C2K, C0AI
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1G \\sim C1H \\sim C1I \\sim C1J \\sim C1K \\sim C1L: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C1M \\sim C1N \\sim C1O \\sim C1P \\sim C1Q \\sim C1R: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C1S \\sim C1T \\sim C1U \\sim C1V \\sim C1W \\sim C1X: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C1Y \\sim C1Z \\sim C2A \\sim C2B \\sim C2C \\sim C2D: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C2E \\sim C2F \\sim C2G \\sim C2H \\sim C2I \\sim C2J: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C2K \\sim C2L \\sim C2M \\sim C2N \\sim C2O \\sim C2P: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C2Q \\sim C2R \\sim C2S \\sim C2T \\sim C2U \\sim C2V: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C43) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C46(0.5) C2E(0.5) C2F(0.5) H2F(0.5) C2G(0.5) H2G(0.5) C2H(0.5)
 C2I(0.5) H2I(0.5) C2J(0.5) H2J(0.5)
7.a Ternary CH refined with riding coordinates:
 C05E(H05E), C083(H083), C08C(H08C), C08S(H08S), C094(H094), C0AT(H0AT),
 C0C9(H0C9), C0D2(H0D2), C0DO(H0DO)
7.b Secondary CH2 refined with riding coordinates:
 C0AI(H0AA,H0AE), C0BF(H0BB,H0BC), C0DC(H0DB,H0DC), C0DK(H0DE,H0DF), C0EJ(H0EA,
 H0EB), C0ET(H0EE,H0EF), C0FB(H0FA,H0FB), C0FI(H0FC,H0FD), C0GD(H0GA,H0GB),
 C36(H36A,H36B), C95(H95A,H95B), C11(H11A,H11B), C77(H77A,H77B)
7.c Aromatic/amide H refined with riding coordinates:
 O01D(H01D), O01E(H01E), O1K(H1K), O01L(H01L), O1W(H1WA), O01X(H01X),
 O01Y(H01Y), O022(H022), O025(H025), O29(H29), O02F(H02F), O02H(H02H),
 O02J(H02J), O02K(H02K), O02L(H02L), O2R(H2R), O02T(H02T), O02U(H02U),
 O02V(H02V), O2W(H2W), C030(H030), O36(H36), O039(H039), O03E(H03E), O03J(H03J),
  O03L(H03L), O03N(H03N), O03R(H03R), O03U(H03U), O041(H041), O042(H042),
 C048(H048), C049(H049), O04E(H04E), C04Q(H04Q), C04V(H04V), O04W(H04W),
 O050(H050), C052(H052), C28(H28), C05A(H05A), C31(H31), O05I(H05I), C05J(H05J),
  C05K(H05K), C29(H29A), O05M(H05M), C05N(H05N), C05P(H05P), C05T(H05T),
 C05U(H05U), C05V(H05V), C05X(H05X), C32(H32), C05Z(H05Z), C063(H063),
 C064(H064), C066(H066), C067(H067), C07R(H07R), C0AJ(H0AJ), C09O(H09O),
 C06A(H06A), O06B(H06B), C06D(H06D), C06G(H06G), C06J(H06J), C06L(H06L),
 C06M(H06M), C06P(H06P), C06Q(H06Q), C06S(H06S), C06V(H06V), C06W(H06W),
 C06X(H06X), C06Y(H06Y), C070(H070), C072(H072), C073(H073), C074(H074),
 C076(H076), C07C(H07C), C07D(H07D), C07F(H07F), C07I(H07I), C07K(H07K),
 C07N(H07N), C07O(H07O), C07S(H07S), C07T(H07T), C4(H4), C07V(H07V), C09I(H09I),
  C0DI(H0DI), C8(H8), C0AR(H0AR), C07W(H07W), C22(H22), C07Z(H07Z), C080(H080),
 C082(H082), C084(H084), C085(H085), C086(H086), C088(H088), C08A(H08A),
 C08B(H08B), C08E(H08E), C08F(H08F), C08I(H08I), C08K(H08K), C08L(H08L),
 C08M(H08M), C08Q(H08Q), C08O(H08O), C0CI(H0CI), C16(H16), C66(H66), C08T(H08T),
  C08U(H08U), C08V(H08V), C08W(H08W), C08X(H08X), C090(H090), C3(H3),
 C093(H093), C095(H095), C097(H097), C098(H098), C099(H099), C09A(H09A),
 C09B(H09B), C09C(H09C), C09E(H09E), C09H(H09H), C09J(H09J), C09K(H09K),
 C09M(H09M), C09N(H09N), C09P(H09P), C09Q(H09Q), C09R(H09R), C09S(H09S),
 C24(H24), C09W(H09W), C09X(H09X), C09Y(H09Y), C09Z(H09Z), C0A0(H0A0),
 C0A1(H0A1), C0A2(H0A2), C0A3(H0A3), C0A4(H0A4), C0A7(H0A7), C0A8(H0A8),
 C19(H19), C0AB(H0AB), C0AC(H0AC), C0AD(H0AD), C0AF(H0AF), C1(H1), C0AK(H0AK),
 C0AM(H0AM), C0AN(H0AN), C0AO(H0AO), C0AP(H0AP), C0AS(H0AS), C0AV(H0AV),
 C0AW(H0AW), C0AX(H0AX), C0AY(H0AY), C0AZ(H0AZ), C0B0(H0B0), C0B1(H0B1),
 C0B2(H0B2), C0B3(H0B3), C18(H18), C6(H6), C5(H5), C0B7(H0B7), C0B9(H0B9),
 C0BA(H0BA), C0BC(H0BD), C0BE(H0BF), C0BG(H0BG), C0BH(H0BH), C0BI(H0BI),
 C0BJ(H0BJ), C0BK(H0BK), C0BL(H0BL), C0BM(H0BM), C0BN(H0BN), C0BP(H0BP),
 C0BS(H0BS), C0BU(H0BU), C0BV(H0BV), C0BW(H0BW), C0AG(H0AG), C0BB(H0BE),
 C0D8(H0D8), C0C1(H0C1), C0BX(H0BX), C0BY(H0BY), C0CV(H0CV), C096(H096),
 C08N(H08N), C0C4(H0C4), C0C5(H0C5), C0C6(H0C6), C0CA(H0CA), C0CN(H0CN),
 C092(H092), C14(H14), C07Q(H07Q), C0CC(H0CC), C0CD(H0CD), C0CG(H0CG),
 C0CJ(H0CJ), C0CK(H0CK), C0CL(H0CL), C0CM(H0CM), C0CQ(H0CQ), C0CU(H0CU),
 C0CX(H0CX), C0CZ(H0CZ), C0D0(H0D0), C0D1(H0D1), C0D4(H0D4), C0D6(H0D6),
 C0D7(H0D7), C0E2(H0E2), C0FL(H0FL), C0DR(H0DR), C61(H61), C0DA(H0DA),
 C0DD(H0DD), C0DH(H0DH), C0DJ(H0DJ), C0DL(H0DL), C0DM(H0DM), C0DP(H0DP),
 C0DU(H0DU), C0DW(H0DW), C0DX(H0DX), C0F3(H0F3), C43(H43), C34(H34), C0DG(H0DG),
  C0E7(H0E7), C0E8(H0E8), C0DZ(H0DZ), C0CP(H0CP), C0CT(H0CT), C0EH(H0EH),
 C0EP(H0EP), C0EK(H0EK), C73(H73), C47(H47), C0FC(H0FE), C0ED(H0EG), C0E5(H0E5),
  C0EC(H0EI), C96(H96), C99(H99), C59(H59), C7(H7), C56(H56), C82(H82),
 C0F4(H0F4), C0CR(H0CR), C0CE(H0CE), C087(H087), C48(H48), C13(H13), C23(H23),
 C35(H35), C21(H21), C12(H12), C90(H90), C55(H55), C42(H42), C50(H50), C1G(H1G),
  C1I(H1I), C1J(H1J), C1K(H1KA), C1L(H1L), C1N(H1N), C1O(H1O), C1P(H1P),
 C1Q(H1Q), C1R(H1R), C1S(H1S), C1T(H1T), C1V(H1V), C1W(H1W), C1X(H1X), C1Y(H1Y),
  C1Z(H1Z), C2B(H2B), C2C(H2C), C2D(H2D), C60(H60), C2F(H2F), C2G(H2G),
 C2I(H2I), C2J(H2J), C1A(H1A), C1B(H1B), C1D(H1D), C1E(H1E), C1F(H1F), C2K(H2K),
  C2L(H2L), C2M(H2M), C2N(H2N), C2P(H2P), C38(H38), C41(H41)
7.d Fitted pentagon refined as free rotating group:
 C067(C06T,C07R,C0AJ,C09O), C07V(C09I,C0DI,C8,C0AR), C08Q(C08O,C0CI,C16,C66),
 C0BW(C0AG,C0BB,C0D8,C0C1), C0BY(C0CV,C079,C096,C08N), C0CA(C0CN,C092,C14,C07Q),
  C82(C0F4,C0CR,C0CE,C087)
7.e Fitted hexagon refined as free rotating group:
 C0D9(C0E2,C0FL,C0CW,C0DR,C61), C0DX(C0F3,C43,C34,C0E3,C0DG), C0E8(C0DZ,C0CS,
 C0CP,C0CT,C0E0), C0EP(C0EB,C0EK,C73,C49,C47), C0FC(C0ED,C0DS,C0E5,C0EC,C0CY)
7.f X=CH2 refined with riding coordinates:
 C0E1(H0EC,H0ED), C0GI(H0GC,H0GD)
;
_shelx_res_checksum              13364
_shelx_hkl_checksum              49470
_shelx_fab_checksum              67816
_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
;