Cation assisted binding and cleavage of dinitrogen by uranium complexes
Jori, Nadir; Rajeshkumar, Thayalan; Scopelliti, Rosario; Z̆ivković, Ivica; Sienkiewicz, Andrzej; Maron, Laurent; Mazzanti, Marinella; Chemical Science 13 (2022) 9232–9242; doi:10.1039/D2SC02530B

data_1567304
_publ_section_title
;
 Cation assisted binding and cleavage of dinitrogen by uranium complexes
;
_journal_issue                   32
_journal_name_full               'Chemical Science'
_journal_page_first              9232
_journal_page_last               9242
_journal_paper_doi               10.1039/D2SC02530B
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C72 H162 N2 O25 Rb2 Si6 U2'
_chemical_formula_sum            'C72 H162 N2 O25 Rb2 Si6 U2'
_chemical_formula_weight         2271.57
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-01-31
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-02-24 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                83.4471(18)
_cell_angle_beta                 83.4537(19)
_cell_angle_gamma                70.099(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0149(3)
_cell_length_b                   17.5229(3)
_cell_length_c                   24.7263(6)
_cell_measurement_reflns_used    31255
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      76.2870
_cell_measurement_theta_min      4.1290
_cell_volume                     5654.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_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      0.00  28.00   1.00    2.50    --   38.00  91.00  53.13   28
  2  \w    -92.00  -2.00   1.00    2.50    --  -42.88 125.00 -60.00   90
  3  \w   -116.00 -61.00   1.00    2.50    --  -42.88 -57.00 -90.00   55
  4  \w   -116.00 -21.00   1.00    2.50    --  -42.88 -37.00 -60.00   95
  5  \w    -41.00 -15.00   1.00    2.50    --  -42.88 -57.00 -90.00   26
  6  \w   -113.00 -15.00   1.00    2.50    --  -42.88 -57.00 150.00   98
  7  \w   -117.00 -19.00   1.00    2.50    --  -42.88 -37.00  30.00   98
  8  \w     24.00  99.00   1.00    2.50    --   42.88-125.00-180.00   75
  9  \w     11.00  36.00   1.00    2.50    --   46.00  84.00-175.43   25
 10  \w     17.00  42.00   1.00    2.50    --   50.00  80.00  32.62   25
 11  \w     17.00  42.00   1.00    2.50    --   50.00  80.00 -84.85   25
 12  \w     16.00  41.00   1.00    2.50    --   50.00  81.00-147.96   25
 13  \w     17.00  42.00   1.00    2.50    --   50.00  79.00 120.41   25
 14  \w     17.00  42.00   1.00    2.50    --   50.00  79.00 -26.06   25
 15  \w     33.00  60.00   1.00    2.50    --   66.00  77.00 -23.21   27
 16  \w     37.00  63.00   1.00    2.50    --   70.00  77.00  40.82   26
 17  \w     37.00  63.00   1.00    2.50    --   70.00  77.00 153.04   26
 18  \w     78.00 146.00   1.00    2.50    --   70.00  76.00-144.72   68
 19  \w     38.00  85.00   1.00    2.50    --   70.00  76.00 118.57   47
 20  \w     98.00 125.00   1.00    2.50    --   70.00  76.00 118.57   27
 21  \w     38.00  64.00   1.00    2.50    --   70.00  75.00 -75.01   26
 22  \w     38.00  65.00   1.00    2.50    --   70.00  77.00  96.42   27
 23  \w     38.00  70.00   1.00    2.50    --   70.00  76.00-144.72   32
 24  \w     38.00  65.00   1.00    2.50    --   70.00  76.00  72.57   27
 25  \w     37.00  63.00   1.00    2.50    --   70.00  77.00  13.78   26
 26  \w    105.00 150.00   1.00    2.50    --   74.00  77.00 -64.97   45
 27  \w     44.00  70.00   1.00    2.50    --   74.00  72.00 -11.49   26
 28  \w     41.00  72.00   1.00    2.50    --   74.00  77.00 -64.97   31
 29  \w     41.00  68.00   1.00    2.50    --   74.00  77.00 171.37   27
 30  \w     46.00  77.00   1.00   10.00    --   78.00  76.00-124.94   31
 31  \w     52.00  77.00   1.00   10.00    --   82.00  69.00-172.44   25
 32  \w    114.00 156.00   1.00   10.00    --   86.00  67.00  -1.63   42
 33  \w     56.00  82.00   1.00   10.00    --   86.00  67.00  -1.63   26
 34  \w     55.00  82.00   1.00   10.00    --   86.00  71.00 -78.87   27
 35  \w     57.00  83.00   1.00   10.00    --   86.00  59.00  69.36   26
 36  \w    118.00 163.00   1.00   10.00    --   90.00  65.00  37.97   45
 37  \w     60.00  86.00   1.00   10.00    --   90.00  65.00  37.97   26
 38  \w     59.00  89.00   1.00   10.00    --   90.00  72.00-155.88   30
 39  \w     64.00  92.00   1.00   10.00    --   94.00  72.00  95.01   28
 40  \w     65.00  91.00   1.00   10.00    --   98.00  77.00  61.80   26
 41  \w     73.00  99.00   1.00   10.00    --   98.00  54.00 138.70   26
 42  \w    119.00 173.00   1.00   10.00    --  102.00  68.00 -74.84   54
 43  \w     72.00 110.00   1.00   10.00    --  102.00  68.00 -74.84   38
 44  \w     75.00 101.00   1.00   10.00    --  106.00  69.00 157.14   26
 45  \w    105.00 176.00   1.00   10.00    --  106.00  72.00 -10.78   71
 46  \w     75.00 102.00   1.00   10.00    --  106.00  72.00 -10.78   27
 47  \w    128.00 178.00   1.00   10.00    --  112.00 111.00  60.00   50
 48  \w     54.00 113.00   1.00   10.00    --  112.00-111.00  90.00   59
 49  \w     82.00 170.00   1.00   10.00    --  112.00  67.00  63.39   88
 50  \w     79.00 121.00   1.00   10.00    --  112.00  77.00  30.00   42
 51  \w     80.00 144.00   1.00   10.00    --  112.00  77.00-169.54   64
 52  \w     84.00 155.00   1.00   10.00    --  112.00  61.00 -90.00   71
 53  \w    114.00 178.00   1.00   10.00    --  112.00  77.00 150.00   64
 54  \w     79.00 108.00   1.00   10.00    --  112.00  77.00 150.00   29
 55  \w     79.00 177.00   1.00   10.00    --  112.00  77.00   0.00   98
 56  \w    123.00 174.00   1.00   10.00    --  112.00  77.00 -30.00   51
 57  \w     80.00 120.00   1.00   10.00    --  112.00  77.00 -30.00   40
 58  \w    125.00 152.00   1.00   10.00    --  112.00  77.00  30.00   27
 59  \w     51.00 113.00   1.00   10.00    --  112.00-111.00-180.00   62
 60  \w     83.00 153.00   1.00   10.00    --  112.00  61.00 -60.00   70
 61  \w     79.00 177.00   1.00   10.00    --  112.00  77.00  90.00   98
 62  \w     79.00 105.00   1.00   10.00    --  112.00  77.00-150.00   26
 63  \w     79.00 163.00   1.00   10.00    --  112.00  77.00 120.00   84
 64  \w     48.00  90.00   1.00   10.00    --  112.00-111.00  60.00   42
 65  \w     83.00 121.00   1.00   10.00    --  112.00  61.00-120.00   38
 66  \w     79.00 105.00   1.00   10.00    --  112.00  77.00-180.00   26
 67  \w     82.00 113.00   1.00   10.00    --  112.00-111.00-120.00   31
 68  \w    127.00 178.00   1.00   10.00    --  112.00  61.00  30.00   51
 69  \w     83.00 113.00   1.00   10.00    --  112.00  61.00  30.00   30
 70  \w    144.00 172.00   1.00   10.00    --  112.00  77.00 -90.00   28
 71  \w    135.00 178.00   1.00   10.00    --  112.00  77.00 -60.00   43
 72  \w     79.00 105.00   1.00   10.00    --  112.00  77.00 -90.00   26
 73  \w     79.00 105.00   1.00   10.00    --  112.00  77.00 -60.00   26
 74  \w     83.00 138.00   1.00   10.00    --  112.00  61.00 -30.00   55
 75  \w    103.00 173.00   1.00   10.00    --  112.00 111.00-150.00   70
 76  \w     84.00 124.00   1.00   10.00    --  112.00  61.00  90.00   40
 77  \w     83.00 137.00   1.00   10.00    --  112.00  61.00 150.00   54
 78  \w     37.00  62.00   1.00   10.00    --  112.00-111.00-120.00   25
 79  \w     38.00 113.00   1.00   10.00    --  112.00-111.00 -60.00   75
 80  \w    127.00 173.00   1.00   10.00    --  112.00  77.00-120.00   46
 81  \w    147.00 177.00   1.00   10.00    --  112.00  77.00-180.00   30
 82  \w     55.00 107.00   1.00   10.00    --  112.00-111.00   0.00   52
 83  \w     79.00 105.00   1.00   10.00    --  112.00  77.00-120.00   26
 84  \w     54.00 128.00   1.00   10.00    --  112.00 -61.00 150.00   74
 85  \w     38.00 113.00   1.00   10.00    --  112.00-111.00  30.00   75
 86  \w     85.00 159.00   1.00   10.00    --  112.00  61.00-180.00   74
 87  \w    122.00 159.00   1.00   10.00    --  112.00  77.00-150.00   37
 88  \w     55.00 109.00   1.00   10.00    --  112.00-111.00 150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0759829000
_diffrn_orient_matrix_UB_12      0.0875690000
_diffrn_orient_matrix_UB_13      -0.0024786000
_diffrn_orient_matrix_UB_21      0.0358026000
_diffrn_orient_matrix_UB_22      0.0139899000
_diffrn_orient_matrix_UB_23      0.0535344000
_diffrn_orient_matrix_UB_31      0.0818559000
_diffrn_orient_matrix_UB_32      0.0305867000
_diffrn_orient_matrix_UB_33      -0.0329685000
_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  0.0832
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            143257
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.005
_diffrn_reflns_theta_min         3.365
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.115
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
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 dark black'
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       plate
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.934
_refine_diff_density_min         -2.644
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.038(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2116
_refine_ls_number_reflns         44789
_refine_ls_number_restraints     3288
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0781P)^2^+11.6511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.931
_reflns_Friedel_fraction_max     0.885
_reflns_number_gt                36591
_reflns_number_total             44789
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc02530b2.cif
_cod_data_source_block           nj141_sq
_cod_depositor_comments
'Adding full bibliography for 1567298--1567305.cif.'
_cod_database_code               1567304
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C79 H180 N2 O25 Rb2 Si6 U2'
_shelx_estimated_absorpt_t_max   0.665
_shelx_estimated_absorpt_t_min   0.239
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.038(5)
 -0.038(5)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C46-C45 = C48-C45 = C47-C45
 1.54 with sigma of 0.02
 C65-C66 = C65-C67 = C65-C68
 1.54 with sigma of 0.02
 C101-C102 = C101-C103 = C101-C104
 1.54 with sigma of 0.02
 C105-C106 = C105-C107 = C105-C108
 1.54 with sigma of 0.02
 C125-C126 = C125-C127 = C125-C128
 1.54 with sigma of 0.02
 C181-C182 = C181-C183 = C181-C184
 1.54 with sigma of 0.02
 N1A-N2A = N1B-N2B = N4A-N3A = N4B-N3B
 1.4 with sigma of 0.01
 C46-C48 \\sim C48-C47 \\sim C47-C46
 with sigma of 0.02
 C66-C67 \\sim C66-C68 \\sim C67-C68
 with sigma of 0.02
 C102-C103 \\sim C102-C104 \\sim C103-C104
 with sigma of 0.02
 C106-C107 \\sim C106-C108 \\sim C107-C108
 with sigma of 0.02
 C126-C127 \\sim C126-C128 \\sim C127-C128
 with sigma of 0.02
 C182-C183 \\sim C182-C184 \\sim C183-C184
 with sigma of 0.02
 U1-O1A \\sim U2-O1A \\sim U1-O1B \\sim U2-O1B \\sim U3-O2A \\sim U4-O2A \\sim
U3-O2B \\sim U4-O2B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N1A \\sim N1B \\sim N2A \\sim N2B \\sim N3A \\sim N3B \\sim N4A \\sim N4B \\sim
O1A \\sim O1B \\sim O2A \\sim O2B \\sim C1 \\sim C3 \\sim C4 \\sim C5 \\sim C6
\\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C21 \\sim C22
\\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30
\\sim C31 \\sim C32 \\sim C37 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45
\\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C61
\\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69
\\sim C70 \\sim C71 \\sim C72 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85
\\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim
C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim
C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim C121 \\sim C122 \\sim
C123 \\sim C124 \\sim C125 \\sim C126 \\sim C127 \\sim C128 \\sim C129 \\sim
C130 \\sim C131 \\sim C132 \\sim C141 \\sim C142 \\sim C143 \\sim C144 \\sim
C145 \\sim C146 \\sim C147 \\sim C148 \\sim C149 \\sim C150 \\sim C151 \\sim
C152 \\sim C161 \\sim C162 \\sim C163 \\sim C164 \\sim C165 \\sim C166 \\sim
C167 \\sim C168 \\sim C169 \\sim C170 \\sim C171 \\sim C172 \\sim C181 \\sim
C182 \\sim C183 \\sim C184 \\sim C185 \\sim C186 \\sim C187 \\sim C188 \\sim
C189 \\sim C190 \\sim C191 \\sim C192 \\sim C201 \\sim C202 \\sim C203 \\sim
C204 \\sim C205 \\sim C206 \\sim C207 \\sim C208 \\sim C209 \\sim C210 \\sim
C211 \\sim C212 \\sim C221 \\sim C222 \\sim C223 \\sim C224 \\sim C225 \\sim
C226 \\sim C227 \\sim C228 \\sim C229 \\sim C230 \\sim C231 \\sim C232: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
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
 Sof(O1B)=Sof(N1B)=Sof(N2B)=1-FVAR(1)
 Sof(O1A)=Sof(N1A)=Sof(N2A)=FVAR(1)
 Sof(O2B)=Sof(N3B)=Sof(N4B)=1-FVAR(2)
 Sof(O2A)=Sof(N3A)=Sof(N4A)=FVAR(2)
 Fixed X: U1(0.26208) U2(0.278) U3(0.654941) U4(0.697821)
 Fixed Y: U1(0.546659) U2(0.365911) U3(-0.028931) U4(-0.19509)
 Fixed Z: U1(0.70868) U2(0.781281) U3(1.279889) U4(1.209149)
7.a Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C37(H37A,H37B,H37C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C82(H82A,H82B,H82C), C83(H83A,
 H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C),
 C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,
 H92C), C102(H10D,H10E,H10F), C103(H10G,H10H,H10I), C104(H10J,H10K,H10L),
 C106(H10M,H10N,H10O), C107(H10P,H10Q,H10R), C108(H10S,H10T,H10U), C110(H11D,
 H11E,H11F), C111(H11G,H11H,H11I), C112(H11J,H11K,H11L), C122(H12D,H12E,H12F),
 C123(H12G,H12H,H12I), C124(H12J,H12K,H12L), C126(H12M,H12N,H12O), C127(H12P,
 H12Q,H12R), C128(H12S,H12T,H12U), C130(H13A,H13B,H13C), C131(H13D,H13E,H13F),
 C132(H13G,H13H,H13I), C142(H14A,H14B,H14C), C143(H14D,H14E,H14F), C144(H14G,
 H14H,H14I), C146(H14J,H14K,H14L), C147(H14M,H14N,H14O), C148(H14P,H14Q,H14R),
 C150(H15A,H15B,H15C), C151(H15D,H15E,H15F), C152(H15G,H15H,H15I), C162(H16A,
 H16B,H16C), C163(H16D,H16E,H16F), C164(H16G,H16H,H16I), C166(H16J,H16K,H16L),
 C167(H16M,H16N,H16O), C168(H16P,H16Q,H16R), C170(H17A,H17B,H17C), C171(H17D,
 H17E,H17F), C172(H17G,H17H,H17I), C182(H18A,H18B,H18C), C183(H18D,H18E,H18F),
 C184(H18G,H18H,H18I), C186(H18J,H18K,H18L), C187(H18M,H18N,H18O), C188(H18P,
 H18Q,H18R), C190(H19A,H19B,H19C), C191(H19D,H19E,H19F), C192(H19G,H19H,H19I),
 C202(H20A,H20B,H20C), C203(H20D,H20E,H20F), C204(H20G,H20H,H20I), C206(H20J,
 H20K,H20L), C207(H20M,H20N,H20O), C208(H20P,H20Q,H20R), C210(H21A,H21B,H21C),
 C211(H21D,H21E,H21F), C212(H21G,H21H,H21I), C222(H22D,H22E,H22F), C223(H22G,
 H22H,H22I), C224(H22J,H22K,H22L), C226(H22M,H22N,H22O), C227(H22P,H22Q,H22R),
 C228(H22S,H22T,H22U), C230(H23D,H23E,H23F), C231(H23G,H23H,H23I), C232(H23J,
 H23K,H23L)
;
_shelx_res_checksum              24502
_shelx_hkl_checksum              63461
_shelx_fab_checksum              7411
_platon_squeeze_special_details
;
A solvent mask was calculated and 94 electrons were 
found in a volume of 758\%A^3^ in 3 voids per unit cell. 
This is consistent with the presence of 
0.55[C7H8], 0.4[C7H8], 0.5[] per Asymmetric Unit 
which account for 95 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.258
_oxdiff_exptl_absorpt_empirical_full_min 0.574