Encapsulation of N-containing compounds in a new hydrophilic Cd-based crystalline sponge via coordinative alignment method
Habib, Faiza; Tocher, Derek A.; Carmalt, Claire J.; CrystEngComm 25 (2023) 5001–5011; doi:10.1039/D3CE00592E

data_7247192
_publ_section_title
;
 Encapsulation of N-containing compounds in a new hydrophilic Cd-based
 crystalline sponge via coordinative alignment method
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5001
_journal_page_last               5011
_journal_paper_doi               10.1039/D3CE00592E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety
'0.33(C340 H273 Cd14 N38 O78), 0.67(C7 H9 N), 1.67(C3 H7 N O)'
_chemical_formula_sum            'C123 H108.67 Cd4.67 N15 O27.67'
_chemical_formula_weight         2764.11
_chemical_name_systematic        xstr1393
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-10-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-12 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.4415(9)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   14.75582(16)
_cell_length_b                   42.9510(3)
_cell_length_c                   33.8388(3)
_cell_measurement_reflns_used    65029
_cell_measurement_temperature    152(4)
_cell_measurement_theta_max      73.2350
_cell_measurement_theta_min      3.9300
_cell_volume                     21407.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      152(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_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   -114.00 -18.00   0.75   13.64    --  -42.62 -38.00 -60.00  128
  2  \w    -71.00  24.25   0.75   13.64    --  -42.62  77.00-150.00  127
  3  \w    -83.00 -38.00   0.75   13.64    --  -42.62 125.00-180.00   60
  4  \w    -65.00  27.25   0.75   13.64    --  -42.62  38.00 120.00  123
  5  \w     62.00  89.00   0.75   13.64    --   42.62-125.00  90.00   36
  6  \w     33.00  65.25   0.75   54.56    --  106.06 -45.00 150.00   43
  7  \w     33.00 131.25   0.75   54.56    --  106.06 -45.00 -30.00  131
  8  \w     33.00  69.00   0.75   54.56    --  106.06 -77.00 120.00   48
  9  \w     87.00 177.00   0.75   54.56    --  106.06  30.00  60.00  120
 10  \w    125.00 168.50   0.75   54.56    --  106.06  77.00  90.00   58
 11  \w     23.00 106.25   0.75   54.56    --  106.06 -94.00   0.00  111
 12  \w     68.00 105.50   0.75   54.56    --  106.06 -94.00  60.00   50
 13  \w     26.75 107.00   0.75   54.56    --  106.06 -94.00-180.00  107
 14  \w     62.00 111.50   0.75   54.56    --  106.06-125.00   0.00   66
 15  \w     57.00 106.50   0.75   54.56    --  106.06 -94.00 120.00   66
 16  \w     83.00 109.25   0.75   54.56    --  106.06 -45.00 150.00   35
 17  \w    105.00 133.50   0.75   54.56    --  106.06  77.00-180.00   38
 18  \w     40.00  79.00   0.75   54.56    --  106.06-125.00 -30.00   52
 19  \w     25.00  61.00   0.75   54.56    --  106.06 -94.00-120.00   48
 20  \w     69.00 106.50   0.75   54.56    --  106.06 -94.00-120.00   50
 21  \w     59.00 154.25   0.75   54.56    --  106.06  15.00-180.00  127
;
_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      0.0181589000
_diffrn_orient_matrix_UB_12      0.0285913000
_diffrn_orient_matrix_UB_13      0.0268234000
_diffrn_orient_matrix_UB_21      -0.0989869000
_diffrn_orient_matrix_UB_22      -0.0009999000
_diffrn_orient_matrix_UB_23      0.0120758000
_diffrn_orient_matrix_UB_31      0.0285834000
_diffrn_orient_matrix_UB_32      -0.0216643000
_diffrn_orient_matrix_UB_33      0.0348052000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            163450
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.477
_diffrn_reflns_theta_min         3.500
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.286
_exptl_crystal_description       block
_exptl_crystal_F_000             8382
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         7.337
_refine_diff_density_min         -1.851
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2172
_refine_ls_number_reflns         42568
_refine_ls_number_restraints     863
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1171P)^2^+156.3455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2409
_refine_ls_wR_factor_ref         0.2526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36009
_reflns_number_total             42568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00592e2.cif
_cod_data_source_block           xstr1393_auto
_cod_depositor_comments
'Adding full bibliography for 7247186--7247196.cif.'
_cod_database_code               7247192
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         Cd7C130H110N20O30
_shelx_estimated_absorpt_t_max   0.839
_shelx_estimated_absorpt_t_min   0.325
_diffrn_oxdiff_digest_frames
;
0169dd179f0e55688eee7df58029b775f000106bd6e
;
_diffrn_oxdiff_digest_hkl
;
011083d7e0903f60a1c24b8d0545f1c3daa147
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C161-C159
 1.54 with sigma of 0.02
 N21-C171 = N21-C172 = N22-C177 = N22-C178 = N23-C174 = N23-C175
 1.45 with sigma of 0.002
 N21-C173 = N22-C179 = N23-C176
 1.34 with sigma of 0.002
 O42-C179 = O40-C173 = O41-C176
 1.23 with sigma of 0.002
 C102-C100 = C185-C183 = C186-C181 = C1C-C181 = C44B-C42B = C44A-C42A = C45A-
 C40A = C45B-C40B = C96B-C91B = C95B-C93B = C96A-C91A = C95A-C93A = C89B-C84B =
 C88B-C86B = C89A-C84A = C88A-C86A = C161-C159 = C162-C157
 1.54 with sigma of 0.002
3. Restrained planarity
 C43B, C41B, C42B, C44B
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C37 \\sim C35: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C171 \\sim N21 \\sim C173 \\sim O40 \\sim C172: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
C103 \\sim C98 \\sim C99 \\sim C100 \\sim C102: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
C37 \\sim C35 \\sim C34 \\sim C33 \\sim C32 \\sim N1 \\sim C36 \\sim C38:
within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C178) \\sim Ueq, Uanis(N22) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(O42)
\\sim Ueq, Uanis(C177) \\sim Ueq, Uanis(C171) \\sim Ueq, Uanis(N21) \\sim Ueq,
Uanis(C172) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(O40) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C174) \\sim Ueq, Uanis(N23) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(O41)
\\sim Ueq, Uanis(C175) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C80) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C82) \\sim Ueq,
Uanis(C79) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N10) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C100)
\\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C103) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N1) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C37) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N20) \\sim Ueq, Uanis(C184) \\sim Ueq, Uanis(C183) \\sim Ueq, Uanis(C185)
\\sim Ueq, Uanis(C182) \\sim Ueq, Uanis(C181) \\sim Ueq, Uanis(C180) \\sim Ueq,
Uanis(C186) \\sim Ueq, Uanis(C1C) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C45A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(N2A)
\\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C41A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N2B) \\sim Ueq, Uanis(C39B) \\sim Ueq, Uanis(C40B) \\sim Ueq, Uanis(C41B)
\\sim Ueq, Uanis(C42B) \\sim Ueq, Uanis(C43B) \\sim Ueq, Uanis(C44B) \\sim Ueq,
Uanis(C45B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C95B) \\sim Ueq, Uanis(C93B) \\sim Ueq, Uanis(C94B) \\sim Ueq,
Uanis(N12B) \\sim Ueq, Uanis(C90B) \\sim Ueq, Uanis(C91B) \\sim Ueq,
Uanis(C92B) \\sim Ueq, Uanis(C96B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C90A) \\sim Ueq, Uanis(N12A) \\sim Ueq, Uanis(C94A) \\sim Ueq,
Uanis(C91A) \\sim Ueq, Uanis(C92A) \\sim Ueq, Uanis(C93A) \\sim Ueq,
Uanis(C95A) \\sim Ueq, Uanis(C96A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C85B) \\sim Ueq, Uanis(C86B) \\sim Ueq, Uanis(C87B) \\sim Ueq,
Uanis(C83B) \\sim Ueq, Uanis(C84B) \\sim Ueq, Uanis(C89B) \\sim Ueq,
Uanis(N11B) \\sim Ueq, Uanis(C88B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C41A) = Uanis(C45A) = Uanis(C40A) = Uanis(C39A) = Uanis(N2A) =
Uanis(C43A) = Uanis(C42A)
Uanis(C44B) = Uanis(C42B) = Uanis(C43B) = Uanis(N2B) = Uanis(C39B) =
Uanis(C40B) = Uanis(C45B) = Uanis(C41B)
Uanis(C31B) = Uanis(C31A) = Uanis(O11B) = Uanis(O11A)
Uanis(O20A) = Uanis(O20B)
Uanis(C131) = Uanis(C1B) = Uanis(C1A) = Uanis(C132)
Uanis(C1C) = Uanis(C186)
Uanis(O38) = Uanis(C155) = Uanis(O39)
Uiso(C160) = Uiso(N16) = Uiso(C156) = Uiso(C157) = Uiso(C158) = Uiso(C159) =
Uiso(C161) = Uiso(C162)
Uanis(C37) = Uanis(C35) = Uanis(C34) = Uanis(C33) = Uanis(C38) = Uanis(C32) =
Uanis(N1) = Uanis(C36)
Uanis(N11A) = Uanis(C87A) = Uanis(C86A) = Uanis(C85A) = Uanis(C84A) =
Uanis(C83A) = Uanis(C89A) = Uanis(C88A)
Uanis(N10) = Uanis(C97) = Uanis(C98) = Uanis(C99) = Uanis(C100) = Uanis(C102) =
Uanis(C101) = Uanis(C103)
Uiso(N16) = Uiso(C156) = Uiso(C157) = Uiso(C158) = Uiso(C159) = Uiso(C160) =
Uiso(C161) = Uiso(C162)
Uanis(C185) = Uanis(C183) = Uanis(C184) = Uanis(N20) = Uanis(C182) =
Uanis(C181) = Uanis(C180) = Uanis(C1C) = Uanis(C186)
5. Rigid body (RIGU) restrains
 C91A, C90A, N12A, C94A, C93A, C92A, C95A, C96A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C94B, N12B, C90B, C91B, C92B, C93B, C96A, C96B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C89B, C84B, C83B, N11B, C87B, C86B, C85B, C88B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C84A, C83A, N11A, C87A, C86A, C85A, C88A, C89A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C158, C157, C156, N16, C160, C159, C161, C162
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N16, C156, C157, C158, C159, C160, C162, C161
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O11A(0.7) C131(0.75) H131(0.75) C132(0.75) H132(0.75) C96B(0.5)
 H96A(0.5) H96B(0.5) H96C(0.5) C83A(0.5) H83A(0.5) N11A(0.5) C87A(0.5)
 H87A(0.5) C86A(0.5) C85A(0.5) H85A(0.5) C84A(0.5) C89A(0.5) H89A(0.5)
 H89B(0.5) H89C(0.5) C31A(0.7) H31A(0.7) N2A(0.5) C43A(0.5) H43A(0.5) C42A(0.5)
 C41A(0.5) H41A(0.5) C40A(0.5) C39A(0.5) H39A(0.5) C45A(0.5) H45A(0.5)
 H45B(0.5) H45C(0.5) C90A(0.5) H90A(0.5) C91A(0.5) C92A(0.5) H92A(0.5)
 C93A(0.5) C94A(0.5) H94A(0.5) N12A(0.5) C44A(0.5) H44A(0.5) H44B(0.5)
 H44C(0.5) C88A(0.5) H88A(0.5) H88B(0.5) H88C(0.5) N11B(0.5) C87B(0.5)
 H87B(0.5) C86B(0.5) C85B(0.5) H85B(0.5) C84B(0.5) C83B(0.5) H83B(0.5)
 C94B(0.5) H94B(0.5) C93B(0.5) C92B(0.5) H92B(0.5) C91B(0.5) C90B(0.5)
 H90B(0.5) N12B(0.5) N2B(0.5) C43B(0.5) H43B(0.5) C42B(0.5) C41B(0.5) H41B(0.5)
 C40B(0.5) C39B(0.5) H39B(0.5) C45B(0.5) H45D(0.5) H45E(0.5) H45F(0.5)
 C44B(0.5) H44D(0.5) H44E(0.5) H44F(0.5) C186(0.5) H18B(0.5) H18C(0.5)
 H18D(0.5) O41(0.5) N23(0.5) C174(0.5) H17B(0.5) H17C(0.5) H17D(0.5) C175(0.5)
 H17E(0.5) H17F(0.5) H17G(0.5) C176(0.5) H176(0.5) C96A(0.5) H96D(0.5)
 H96E(0.5) H96F(0.5) C95B(0.5) H95A(0.5) H95B(0.5) H95C(0.5) C89B(0.5)
 H89D(0.5) H89E(0.5) H89F(0.5) C95A(0.5) H95D(0.5) H95E(0.5) H95F(0.5)
 O20B(0.5) O20A(0.5) C31B(0.3) H31B(0.3) O11B(0.3) C1A(0.25) H1AA(0.25)
 H1AB(0.25) C1B(0.25) H1BA(0.25) H1BB(0.25) C88B(0.5) H88D(0.5) H88E(0.5)
 H88F(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) H1CC(0.5)
 Fixed Uiso: C158(0.14389) C157(0.14389) C156(0.14389) N16(0.14389)
 C160(0.14389) C159(0.14389) C162(0.14389) H37A(0.10328) H37B(0.10328)
 H37C(0.10328) H44A(0.16338) H44B(0.16338) H44C(0.16338) H95A(0.15732)
 H95B(0.15732) H95C(0.15732) H89D(0.10293) H89E(0.10293) H89F(0.10293)
 C161(0.14389)
7.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB)
7.b Aromatic/amide H refined with riding coordinates:
 N15(H15), N14(H14), N13(H13), N17(H17), N19(H19), N18(H18), N8(H8), N7(H7),
 N6(H6), N3(H3), N4(H4), N5(H5), C158(H158), C156(H156), C160(H160), C144(H144),
  C150(H150), C149(H149), C153(H153), C152(H152), C142(H142), C146(H146),
 C165(H165), C166(H166), C168(H168), C169(H169), C136(H136), C135(H135),
 C139(H139), C138(H138), C101(H101), C99(H99), C97(H97), C106(H106), C107(H107),
  C109(H109), C110(H110), C113(H113), C115(H115), C117(H117), C128(H128),
 C129(H129), C131(H131), C132(H132), C120(H120), C121(H121), C123(H123),
 C124(H124), C76(H76), C78(H78), C80(H80), C83A(H83A), C87A(H87A), C85A(H85A),
 C71(H71), C70(H70), C74(H74), C73(H73), C57(H57), C59(H59), C55(H55), C62(H62),
  C63(H63), C65(H65), C66(H66), C49(H49), C48(H48), C52(H52), C51(H51),
 C28(H28), C29(H29), C25(H25), C26(H26), C12(H12), C14(H14A), C10(H10),
 C21(H21), C20(H20), C18(H18A), C17(H17A), C6(H6A), C7(H7A), C3(H3A), C4(H4A),
 C36(H36), C34(H34), C32(H32), C31A(H31A), C43A(H43A), C41A(H41A), C39A(H39A),
 C90A(H90A), C92A(H92A), C94A(H94A), C87B(H87B), C85B(H85B), C83B(H83B),
 C94B(H94B), C92B(H92B), C90B(H90B), C43B(H43B), C41B(H41B), C39B(H39B),
 C180(H180), C182(H182), C184(H184), C176(H176), C179(H179), C173(H173),
 C31B(H31B)
7.c Fitted hexagon refined as free rotating group:
 C158(C157,C156,N16,C160,C159), C83A(N11A,C87A,C86A,C85A,C84A), N2A(C43A,C42A,
 C41A,C40A,C39A), C90A(C91A,C92A,C93A,C94A,N12A), N11B(C87B,C86B,C85B,C84B,
 C83B), C94B(C93B,C92B,C91B,C90B,N12B), N2B(C43B,C42B,C41B,C40B,C39B), N20(C180,
 C181,C182,C183,C184)
7.d Idealised Me refined as rotating group:
 C162(H16A,H16B,H16C), C103(H10A,H10B,H10C), C102(H10D,H10E,H10F), C82(H82A,
 H82B,H82C), C81(H81A,H81B,H81C), C96B(H96A,H96B,H96C), C89A(H89A,H89B,H89C),
 C37(H37A,H37B,H37C), C45A(H45A,H45B,H45C), C44A(H44A,H44B,H44C), C88A(H88A,
 H88B,H88C), C45B(H45D,H45E,H45F), C44B(H44D,H44E,H44F), C186(H18B,H18C,H18D),
 C185(H18E,H18F,H18G), C174(H17B,H17C,H17D), C175(H17E,H17F,H17G), C178(H17H,
 H17I,H17J), C96A(H96D,H96E,H96F), C95B(H95A,H95B,H95C), C89B(H89D,H89E,H89F),
 C95A(H95D,H95E,H95F), C171(H17N,H17O,H17P), C161(H16D,H16E,H16F), C177(H17K,
 H17L,H17M), C38(H38A,H38B,H38C), C172(H17Q,H17R,H17S), C88B(H88D,H88E,H88F),
 C1C(H1CA,H1CB,H1CC)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.664
_oxdiff_exptl_absorpt_empirical_full_min 0.690