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_7247186
_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(C327 H232.4 Cd14 N41 O78), 1.17(C3 H7 N O), 1.33(C3 H6 O)'
_chemical_formula_sum            'C116.5 H93.63 Cd4.67 N14.83 O28.5'
_chemical_formula_weight         2681.89
_chemical_name_systematic        Cd@pyridine
_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                 94.3810(8)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   14.02999(14)
_cell_length_b                   43.3663(3)
_cell_length_c                   33.7009(2)
_cell_measurement_reflns_used    144181
_cell_measurement_temperature    153(4)
_cell_measurement_theta_max      73.2850
_cell_measurement_theta_min      3.6700
_cell_volume                     20444.7(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      153(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 0.990
_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   -113.20 -13.00   0.30    0.97    --  -42.62 -63.00 168.00  334
  2  \w     15.00  43.50   0.30    0.97    --   42.62  63.00 -54.00   95
  3  \w     77.00 107.00   0.30    3.90    --  106.06  63.00 -54.00  100
  4  \w    115.00 177.10   0.30    3.90    --  106.06  63.00 -54.00  207
  5  \w     91.00 119.50   0.30    3.90    --  106.06 -63.00 168.00   95
  6  \w     37.00  64.00   0.30    3.90    --  106.06 -63.00 168.00   90
  7  \w     -4.00  21.20   0.30    0.97    --   34.00  92.00  57.14   84
  8  \w   -116.00 -14.00   0.30    0.97    --  -42.62 -57.00 -60.00  340
  9  \w    -50.00  28.00   0.30    0.97    --  -42.62  63.00 -54.00  260
 10  \w   -119.00 -11.00   0.30    0.97    --  -42.62 -19.00   0.00  360
 11  \w    -28.00  58.10   0.30    0.97    --   42.62 -63.00 168.00  287
 12  \w      6.00  84.00   0.30    0.97    --   42.62 -99.00  30.00  260
 13  \w     16.00  40.90   0.30    0.97    --   50.00  82.00-173.55   83
 14  \w     16.00  40.90   0.30    0.97    --   50.00  82.00   5.80   83
 15  \w     16.00  41.50   0.30    0.97    --   50.00  82.00  88.83   85
 16  \w     16.00  41.50   0.30    0.97    --   50.00  82.00-114.26   85
 17  \w     16.00  40.90   0.30    0.97    --   50.00  81.00 -41.75   83
 18  \w     16.00  41.50   0.30    0.97    --   50.00  82.00 143.28   85
 19  \w     16.00  41.50   0.30    0.97    --   50.00  82.00  53.39   85
 20  \w     29.00  56.00   0.30    0.97    --   58.00  71.00 174.01   90
 21  \w     90.00 117.00   0.30    0.97    --   58.00  71.00 174.01   90
 22  \w     31.00  58.00   0.30    0.97    --   62.00  71.00 -19.38   90
 23  \w     36.00  64.50   0.30    0.97    --   66.00  69.00-157.46   95
 24  \w     36.00  61.50   0.30    0.97    --   66.00  71.00 -61.55   85
 25  \w     39.00  67.80   0.30    0.97    --   70.00  70.00-103.75   96
 26  \w     39.00  64.80   0.30    0.97    --   70.00  69.00  46.29   86
 27  \w     40.00  67.00   0.30    0.97    --   70.00  70.00  -6.94   90
 28  \w     40.00  65.20   0.30    0.97    --   70.00  69.00  98.98   84
 29  \w     39.00  66.00   0.30    0.97    --   70.00  71.00  72.37   90
 30  \w     43.00  70.00   0.30    0.97    --   74.00  71.00 132.26   90
 31  \w     44.00  71.00   0.30    0.97    --   74.00  67.00 -57.09   90
 32  \w     48.00  73.80   0.30    3.90    --   78.00  67.00 108.89   86
 33  \w     49.00  77.50   0.30    3.90    --   78.00  66.00  16.25   95
 34  \w     47.00  72.80   0.30    3.90    --   78.00  69.00 162.99   86
 35  \w     53.00  78.80   0.30    3.90    --   82.00  62.00  83.70   86
 36  \w     53.00  80.00   0.30    3.90    --   82.00  63.00  -9.99   90
 37  \w     56.00  81.80   0.30    3.90    --   86.00  67.00 -51.08   86
 38  \w     56.00  84.80   0.30    3.90    --   86.00  68.00 105.89   96
 39  \w     55.00 120.10   0.30    3.90    --   86.00  69.00-147.33  217
 40  \w     59.00  86.00   0.30    3.90    --   90.00  69.00 166.40   90
 41  \w     61.00  86.80   0.30    3.90    --   90.00  59.00  56.35   86
 42  \w     65.00 167.00   0.30    3.90    --   94.00  60.00-116.77  340
 43  \w     65.00  95.00   0.30    3.90    --   94.00  60.00 -75.59  100
 44  \w     28.00 107.20   0.30    3.90    --  106.06-105.00 164.31  264
 45  \w     81.00 108.00   0.30    3.90    --  106.06  61.00-120.00   90
 46  \w     33.00 107.10   0.30    3.90    --  106.06 -94.00  30.00  247
 47  \w     45.00 111.00   0.30    3.90    --  106.06-125.00 -90.00  220
 48  \w     26.00 107.00   0.30    3.90    --  106.06 -94.00 -60.00  270
 49  \w     78.00 157.20   0.30    3.90    --  106.06  61.00 -90.00  264
 50  \w     77.00 172.10   0.30    3.90    --  106.06  61.00-180.00  317
 51  \w    117.00 167.10   0.30    3.90    --  106.06  61.00-150.00  167
 52  \w     77.00 110.00   0.30    3.90    --  106.06  61.00-150.00  110
 53  \w     77.00 176.00   0.30    3.90    --  106.06  61.00 132.47  330
 54  \w    120.00 177.00   0.30    3.90    --  106.06  63.00  77.27  190
 55  \w     77.00 118.10   0.30    3.90    --  106.06  63.00  77.27  137
 56  \w     44.00  78.80   0.30    3.90    --  106.06-125.00  30.00  116
 57  \w     76.00 177.10   0.30    3.90    --  106.06  66.00  14.52  337
 58  \w    124.00 168.10   0.30    3.90    --  106.06  61.00 -30.00  147
 59  \w     77.00 130.10   0.30    3.90    --  106.06  61.00 120.00  177
 60  \w     77.00 152.90   0.30    3.90    --  106.06  61.00  60.00  253
 61  \w     77.00 107.00   0.30    3.90    --  106.06  61.00 -30.00  100
 62  \w     77.00 108.80   0.30    3.90    --  106.06  61.00   0.00  106
 63  \w    147.00 177.00   0.30    3.90    --  106.06  61.00-120.00  100
 64  \w     31.00  92.20   0.30    3.90    --  106.06 -77.00  60.00  204
;
_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      0.0575320000
_diffrn_orient_matrix_UB_12      -0.0144824000
_diffrn_orient_matrix_UB_13      0.0360822000
_diffrn_orient_matrix_UB_21      -0.0840655000
_diffrn_orient_matrix_UB_22      -0.0218515000
_diffrn_orient_matrix_UB_23      0.0063606000
_diffrn_orient_matrix_UB_31      0.0418358000
_diffrn_orient_matrix_UB_32      -0.0239625000
_diffrn_orient_matrix_UB_33      -0.0275799000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            378162
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.719
_diffrn_reflns_theta_min         3.328
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.322
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51314
_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    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             8091
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.715
_refine_diff_density_min         -2.093
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2091
_refine_ls_number_reflns         40914
_refine_ls_number_restraints     434
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0788
_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/[\s^2^(Fo^2^)+(0.1128P)^2^+128.4166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2157
_refine_ls_wR_factor_ref         0.2264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                35110
_reflns_number_total             40914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00592e2.cif
_cod_data_source_block           xstr1389_auto
_cod_depositor_comments
'Adding full bibliography for 7247186--7247196.cif.'
_cod_original_formula_sum        'C116.50 H93.63 Cd4.67 N14.83 O28.50'
_cod_database_code               7247186
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         Cd7C130H110N20O30
_shelx_estimated_absorpt_t_max   0.703
_shelx_estimated_absorpt_t_min   0.312
_diffrn_oxdiff_digest_frames
;
01ba4b8eeab8c6eed3720361902c81287600029ed40
;
_diffrn_oxdiff_digest_hkl
;
0172a3fb4e9c967efda17b94dfe109d5cb5b6c
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H34A,H34B,H34C} of C34A, All N(H) groups
 At 1.5 times of:
  {H16G,H16H,H16I} of C165, {H16J,H16K,H16L} of C166, {H16M,H16N,H16O} of
  C168, {H17A,H17B,H17C} of C170, {H17D,H17E,H17F} of C171, {H16D,H16E,H16F} of
  C163, {H16A,H16B,H16C} of C162, {H17G,H17H,H17I} of C173, {H17M,H17N,H17O} of
  C176
2. Restrained distances
 C168-C169
 1.54 with sigma of 0.02
 C173-C172 = C171-C172
 1.54 with sigma of 0.02
 N23-C163 = N23-C162 = N22-C165 = N22-C166
 1.54 with sigma of 0.002
 N23-C164 = N22-C167
 1.34 with sigma of 0.002
 O41-C167 = O40-C164
 1.23 with sigma of 0.002
 O43-C172 = O44-C175 = O42-C169
 1.23 with sigma of 0.002
 C172-C171 = C173-C172 = C170-C169 = C169-C168 = C175-C174 = C176-C175
 1.54 with sigma of 0.002
 N22-C166 = N22-C165 = N23-C163 = N23-C162
 1.45 with sigma of 0.002
 C170-C169 \\sim C168-C169
 with sigma of 0.02
 C173-C172 \\sim C171-C172
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N11 \\sim C92 \\sim C93 \\sim C95 \\sim C96 \\sim C94: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
C166 \\sim N22 \\sim C165 \\sim C167: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
C176 \\sim C175 \\sim C174 \\sim O44: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
C72B \\sim C73B \\sim C74B \\sim C75B \\sim C76B \\sim N13: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C168 \\sim C169 \\sim C170 \\sim O42: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim N9: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
N11 \\sim C96 \\sim C95 \\sim C94 \\sim C93 \\sim C92: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
N10 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
Uanis(C36A) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C34A) \\sim Ueq,
Uanis(C33B) \\sim Ueq, Uanis(C32B) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C36B)
\\sim Ueq, Uanis(C35B) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C32A) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C76B) \\sim Ueq, Uanis(C75B) \\sim Ueq, Uanis(C74B) \\sim Ueq,
Uanis(C73B) \\sim Ueq, Uanis(C72B) \\sim Ueq, Uanis(N13) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(N9)
\\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C80) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(N21) \\sim Ueq, Uanis(C181) \\sim Ueq, Uanis(C180) \\sim Ueq, Uanis(C179)
\\sim Ueq, Uanis(C178) \\sim Ueq, Uanis(C177) \\sim Ueq: with sigma of 0.001
and sigma for terminal atoms of 0.002
Uanis(C168) \\sim Ueq, Uanis(C169) \\sim Ueq, Uanis(C170) \\sim Ueq, Uanis(O42)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C165) \\sim Ueq, Uanis(N22) \\sim Ueq, Uanis(C166) \\sim Ueq, Uanis(C167)
\\sim Ueq, Uanis(O41) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C175) \\sim Ueq, Uanis(C174) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(O44)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C171) \\sim Ueq, Uanis(C172) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(O43)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N20) = Uanis(C131) = Uanis(C130) = Uanis(C129) = Uanis(C128) = Uanis(C127)
Uiso(N10) = Uiso(C86) = Uiso(C85) = Uiso(C84) = Uiso(C83) = Uiso(C82)
Uanis(N21) = Uanis(C177) = Uanis(C178) = Uanis(C179) = Uanis(C180) = Uanis(C181)
Uanis(C39B) = Uanis(C40B) = Uanis(C41B) = Uanis(N5B) = Uanis(C37B) = Uanis(C38B)
Uanis(C39A) = Uanis(C41B) = Uanis(N5A) = Uanis(C41A) = Uanis(C40A)
Uanis(N5A) = Uanis(C37A) = Uanis(C38A) = Uanis(C39A) = Uanis(C40A) = Uanis(C41A)
Uiso(N11) = Uiso(C96) = Uiso(C95) = Uiso(C94) = Uiso(C93) = Uiso(C92)
Uiso(C95) = Uiso(C96) = Uiso(N11) = Uiso(C92) = Uiso(C93) = Uiso(C94)
Uiso(N11) = Uiso(C92) = Uiso(C93) = Uiso(C94) = Uiso(C95) = Uiso(C96)
4. Rigid body (RIGU) restrains
 N11, C96, C95, C94, C93, C92
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N5A(0.5) C37A(0.5) H37A(0.5) C38A(0.5) H38A(0.5) C39A(0.5)
 H39A(0.5) C40A(0.5) H40A(0.5) C41A(0.5) H41A(0.5) C32A(0.7) H32A(0.7)
 C32B(0.3) H32B(0.3) C33A(0.7) H33A(0.7) C33B(0.3) H33B(0.3) H34A(0.7)
 H34B(0.7) H34C(0.3) C35A(0.7) H35A(0.7) C35B(0.3) H35B(0.3) C36A(0.7)
 H36A(0.7) C36B(0.3) H36B(0.3) C41B(0.5) N5B(0.5) C37B(0.5) H37B(0.5) C38B(0.5)
 H38B(0.5) C39B(0.5) H39B(0.5) C40B(0.5) H40B(0.5) C179(0.5) H179(0.5)
 C178(0.5) H178(0.5) C177(0.5) H177(0.5) N21(0.5) H21A(0.5) C181(0.5) H181(0.5)
 C180(0.5) H180(0.5) O41(0.75) N22(0.75) C165(0.75) H16G(0.75) H16H(0.75)
 H16I(0.75) C166(0.75) H16J(0.75) H16K(0.75) H16L(0.75) C167(0.75) H167(0.75)
 O42(0.75) C168(0.75) H16M(0.75) H16N(0.75) H16O(0.75) C169(0.75) C170(0.75)
 H17A(0.75) H17B(0.75) H17C(0.75) O43(0.25) C171(0.25) H17D(0.25) H17E(0.25)
 H17F(0.25) C172(0.25) C173(0.25) H17G(0.25) H17H(0.25) H17I(0.25)
 Fixed Uiso: N11(0.16346) C92(0.16346) C93(0.16346) C94(0.16346) C95(0.16346)
 C96(0.16346) H17J(0.13812) H17K(0.15951) H17L(0.15951)
6.a Secondary CH2 refined with riding coordinates:
 C34A(H34A,H34B)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A),
 C41A(H41A), N6(H6), N7(H7), N8(H8), C92(H92), C93(H93), C94(H94), C95(H95),
 C96(H96), C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C72B(H72B),
 C73B(H73B), C74B(H74B), C75B(H75B), C76B(H76B), N14(H14), N15(H15), N16(H16),
 N17(H17), N18(H18), N19(H19), C1(H1A), C4(H4), C5(H5), C7(H7A), C8(H8A),
 C11(H11), C13(H13), C15(H15A), C18(H18A), C19(H19A), C21(H21), C22(H22),
 C26(H26), C27(H27), C29(H29), C30(H30), C32A(H32A), C32B(H32B), C33A(H33A),
 C33B(H33B), C34A(H34C), C35A(H35A), C35B(H35B), C36A(H36A), C36B(H36B),
 C37B(H37B), C38B(H38B), C39B(H39B), C40B(H40B), C44(H44), C45(H45), C47(H47),
 C48(H48), C51(H51), C53(H53), C55(H55), C58(H58), C59(H59), C61(H61), C62(H62),
  C66(H66), C67(H67), C69(H69), C70(H70), C81(H81), C77(H77), C78(H78),
 C79(H79), C80(H80), C86(H86), C85(H85), C84(H84), C83(H83), C82(H82), C99(H99),
  C100(H100), C102(H102), C103(H103), C106(H106), C108(H108), C110(H110),
 C113(H113), C114(H114), C116(H116), C117(H117), C121(H121), C122(H122),
 C124(H124), C125(H125), C127(H127), C131(H131), C130(H130), C129(H129),
 C128(H128), C134(H134), C135(H135), C137(H137), C138(H138), C141(H141),
 C143(H143), C145(H145), C148(H148), C149(H149), C151(H151), C152(H152),
 C156(H156), C157(H157), C159(H159), C160(H160), C179(H179), C178(H178),
 C177(H177), N21(H21A), C181(H181), C180(H180), C164(H164), C167(H167)
6.c Fitted hexagon refined as free rotating group:
 N5A(C37A,C38A,C39A,C40A,C41A), N11(C92,C93,C94,C95,C96), N12(C87,C88,C89,C90,
 C91), N13(C72B,C73B,C74B,C75B,C76B), C41B(N5B,C37B,C38B,C39B,C40B), C81(N9,C77,
 C78,C79,C80), C86(C85,C84,C83,C82,N10), C127(N20,C131,C130,C129,C128),
 C179(C178,C177,N21,C181,C180)
6.d Idealised Me refined as rotating group:
 C162(H16A,H16B,H16C), C163(H16D,H16E,H16F), C165(H16G,H16H,H16I), C166(H16J,
 H16K,H16L), C168(H16M,H16N,H16O), C170(H17A,H17B,H17C), C171(H17D,H17E,H17F),
 C173(H17G,H17H,H17I), C174(H17J,H17K,H17L), C176(H17M,H17N,H17O)
;
_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 1.839
_oxdiff_exptl_absorpt_empirical_full_min 0.596