Metal‒organic tube or layered assembly: reversible sheet-to-tube transformation and adaptive recognition
Tian, Jiayue; Liu, Luyao; Zhou, Kang; Hong, Zixiao; Chen, Qihui; Jiang, Feilong; Yuan, Daqiang; Sun, Qingfu; Hong, Maochun; Chemical Science 11 (2020) 9818–9826; doi:10.1039/D0SC01176B

data_1558840
_publ_section_title
;
 Metal--organic tube or layered assembly: reversible sheet-to-tube
 transformation and adaptive recognition
;
_journal_issue                   36
_journal_name_full               'Chemical Science'
_journal_page_first              9818
_journal_page_last               9826
_journal_paper_doi               10.1039/D0SC01176B
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C40 H42 Br6 N6 O6 Zn3, 4(C4 H8 O2)'
_chemical_formula_sum            'C56 H74 Br6 N6 O14 Zn3'
_chemical_formula_weight         1730.78
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-01 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3631(3)
_cell_length_b                   13.1544(2)
_cell_length_c                   30.7790(5)
_cell_measurement_reflns_used    35348
_cell_measurement_temperature    100.0(7)
_cell_measurement_theta_max      59.1330
_cell_measurement_theta_min      2.4720
_cell_volume                     6625.08(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_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    -16.00  79.00   0.38    0.15    --   32.49 -97.00   3.00  250
  2  \w     20.00 110.06   0.38    0.60    --   80.28-125.00 -30.00  237
  3  \w      1.00 104.36   0.38    0.60    --   80.28 -77.00  90.00  272
  4  \w     43.00 157.00   0.38    0.60    --   80.28  74.00 105.86  300
  5  \w     87.00 163.00   0.38    0.60    --   80.28  97.00 111.00  200
  6  \w     45.00 113.02   0.38    0.15    --   32.49 179.00  30.00  179
  7  \w     42.00 158.28   0.38    0.60    --   80.28  77.00  90.00  306
  8  \w     42.00 158.28   0.38    0.60    --   80.28  77.00   0.00  306
  9  \w     40.00 159.70   0.38    0.60    --   80.28  81.00 -75.15  315
 10  \w     42.00 158.28   0.38    0.60    --   80.28  77.00-120.00  306
 11  \w     42.00 158.28   0.38    0.60    --   80.28  77.00-180.00  306
 12  \w     42.00 158.28   0.38    0.60    --   80.28  77.00 -90.00  306
 13  \w     40.00 159.70   0.38    0.60    --   80.28  81.00  46.57  315
 14  \w     42.00 158.28   0.38    0.60    --   80.28  77.00 -60.00  306
 15  \w     42.00 158.28   0.38    0.60    --   80.28  77.00   0.00  306
 16  \w     42.00 158.28   0.38    0.60    --   80.28  77.00  30.00  306
 17  \w     42.00 158.28   0.38    0.60    --   80.28  77.00-150.00  306
 18  \w     42.00 158.28   0.38    0.60    --   80.28  77.00  60.00  306
 19  \w     42.00 158.28   0.38    0.60    --   80.28  77.00 -30.00  306
 20  \w     42.00 158.28   0.38    0.60    --   80.28  77.00 150.00  306
 21  \w     42.00 158.28   0.38    0.60    --   80.28  77.00 120.00  306
 22  \w      5.00  70.36   0.38    0.60    --   80.28 -61.00-180.00  172
 23  \w     -8.00  80.16   0.38    0.15    --   32.49 -99.00-180.00  232
 24  \w     -5.00 104.06   0.38    0.60    --   80.28 -97.00   3.00  287
 25  \w     -5.00 113.18   0.38    0.15    --   32.49  38.00 120.00  311
 26  \w     -8.00  80.16   0.38    0.15    --   32.49 -99.00 -90.00  232
 27  \w    -71.00  -7.92   0.38    0.60    --  -82.78  61.00-150.00  166
 28  \w    -71.00  -7.92   0.38    0.60    --  -82.78  61.00 -30.00  166
 29  \w    -83.00  16.18   0.38    0.15    --  -34.99  97.00 111.00  261
 30  \w   -105.00  -1.26   0.38    0.60    --  -82.78  97.00 111.00  273
 31  \w   -112.00  -5.98   0.38    0.15    --  -34.99 -57.00 -60.00  279
 32  \w   -114.00   2.28   0.38    0.15    --  -34.99 -77.00 120.00  306
 33  \w   -114.00   2.28   0.38    0.15    --  -34.99 -77.00 150.00  306
 34  \w   -114.00   2.28   0.38    0.15    --  -34.99 -77.00   0.00  306
 35  \w   -112.00  -5.98   0.38    0.15    --  -34.99 -57.00-150.00  279
 36  \w   -114.00   2.28   0.38    0.15    --  -34.99 -77.00  30.00  306
 37  \w   -114.00   2.28   0.38    0.15    --  -34.99 -77.00 -90.00  306
 38  \w   -114.00   2.28   0.38    0.15    --  -34.99 -77.00-150.00  306
 39  \w   -114.00   2.28   0.38    0.15    --  -34.99 -77.00-120.00  306
 40  \w   -112.00  -5.98   0.38    0.15    --  -34.99 -57.00 120.00  279
 41  \w   -112.00  -5.98   0.38    0.15    --  -34.99 -57.00   0.00  279
 42  \w   -112.00  -5.98   0.38    0.15    --  -34.99 -57.00 150.00  279
 43  \w   -125.00  46.76   0.38    0.15    --  -34.99   0.00-120.00  452
 44  \w   -112.00 -20.80   0.38    0.60    --  -82.78 125.00-150.00  240
 45  \w   -125.00  46.76   0.38    0.15    --  -34.99   0.00-180.00  452
 46  \w   -125.00  46.76   0.38    0.15    --  -34.99   0.00-150.00  452
 47  \w   -163.00 -43.68   0.38    0.60    --  -82.78 -80.00 -87.44  314
 48  \w   -162.00 -45.72   0.38    0.60    --  -82.78 -77.00  30.00  306
 49  \w   -167.00 -88.34   0.38    0.60    --  -82.78 -97.00   3.00  207
 50  \w   -163.00 -43.68   0.38    0.60    --  -82.78 -80.00-148.94  314
 51  \w   -164.00 -43.92   0.38    0.60    --  -82.78 -81.00  55.69  316
 52  \w   -163.00 -43.68   0.38    0.60    --  -82.78 -80.00 171.12  314
 53  \w   -163.00 -43.68   0.38    0.60    --  -82.78 -80.00 171.12  314
 54  \w   -163.00 -44.82   0.38    0.60    --  -82.78 -79.00-134.23  311
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0217710000
_diffrn_orient_matrix_UB_12      0.0830665000
_diffrn_orient_matrix_UB_13      -0.0222743000
_diffrn_orient_matrix_UB_21      -0.0422646000
_diffrn_orient_matrix_UB_22      -0.0334836000
_diffrn_orient_matrix_UB_23      -0.0344209000
_diffrn_orient_matrix_UB_31      -0.0666473000
_diffrn_orient_matrix_UB_32      0.0484206000
_diffrn_orient_matrix_UB_33      0.0145165000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            246534
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.909
_diffrn_reflns_theta_min         2.496
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    4.051
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
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    1.735
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
_refine_diff_density_max         2.930
_refine_diff_density_min         -1.775
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         13525
_refine_ls_number_restraints     1060
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.1073
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+188.7820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2277
_refine_ls_wR_factor_ref         0.2351
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                11582
_reflns_number_total             13525
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01176b2.cif
_cod_data_source_block           190927-6
_cod_depositor_comments
'Adding full bibliography for 1558835--1558840.cif.'
_cod_database_code               1558840
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H O N Zn Br'
_diffrn_oxdiff_digest_frames
;
015732b556b62bbecb319e113184e031a81567563c4
;
_diffrn_oxdiff_digest_hkl
;
0129231b9ca5494dd7226873fc6ec462c84225
;
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.50(14)
 0.50(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O5-C29 = O5-C28 = O6-C35 = O6-C36 = O4-C26 = O4-C23 = O12-C46 = O12-C47 = O11-
 C47 = O11-C48 = O13-C43 = O13-C44 = O14-C44 = O14-C41 = O3-C16 = O3-C15 = O9-
 C50 = O9-C49 = O10-C49 = O10-C52 = O1-C6 = O1-C3 = O2-C8 = O2-C9 = C53-O7 =
 C55-O8
 1.44 with sigma of 0.01
 C28-C27 = C35-C27 = C26-C27 = C34-C27 = C46-C45 = C48-C45 = C43-C42 = C41-C42
 = C7-C6 = C7-C8 = C7-C15 = C7-C14 = C51-C50 = C52-C51
 1.53 with sigma of 0.01
 C9-O2
 1.44 with sigma of 0.01
 O3-C16
 1.44 with sigma of 0.01
 C55-O8 = C53-O7
 1.44 with sigma of 0.01
 C56-O8 = O7-C56
 1.44 with sigma of 0.01
 O9-C50 = O9-C49 = O10-C49 = O10-C52
 1.44 with sigma of 0.01
 O9-C49
 1.44 with sigma of 0.01
 O12-C46 = O12-C47 = O11-C47 = O11-C48
 1.45 with sigma of 0.01
 C46-C45 = C48-C45
 1.53 with sigma of 0.01
 O14-C41 = O14-C44 = O13-C44 = O13-C43
 1.44 with sigma of 0.01
 C42-C41 = C43-C42
 1.53 with sigma of 0.01
 C54-C53 = C54-C55
 1.53 with sigma of 0.01
 O8-C56 = O8-C55
 1.44 with sigma of 0.01
 O8-C56
 1.44 with sigma of 0.01
 O7-C53
 1.44 with sigma of 0.01
 O7-C53 = O7-C56 = O8-C55 = O8-C56
 1.44 with sigma of 0.01
 O8-C55 = O8-C56 = O7-C56 = O7-C53
 1.44 with sigma of 0.01
 O8-C56 = O7-C56 = O7-C53
 1.44 with sigma of 0.01
 O7-C53 = O7-C56 = O8-C56
 1.44 with sigma of 0.01
 C55-C54 = C54-C53
 1.53 with sigma of 0.01
 Zn1_$1-N2
 2.1 with sigma of 0.04
 C9-C8
 2.65 with sigma of 0.08
 O2-C7
 2.6 with sigma of 0.08
 C7-O3
 2.7 with sigma of 0.08
 O3-C7
 2.8 with sigma of 0.08
 C53-C56
 2.5 with sigma of 0.08
 C49-C50
 2.65 with sigma of 0.08
 O9-C51
 2.65 with sigma of 0.08
 C50-C52
 2.65 with sigma of 0.08
 C51-O10
 2.65 with sigma of 0.08
 C52-C49
 2.65 with sigma of 0.08
 C47-C48
 2.7 with sigma of 0.08
 O11-C45
 2.6 with sigma of 0.08
 C45-O12
 2.55 with sigma of 0.08
 C46-C47
 2.8 with sigma of 0.08
 C47-C46
 2.9 with sigma of 0.08
 O12-O11
 2.7 with sigma of 0.08
 C53-C55
 2.7 with sigma of 0.08
 C54-O8
 2.7 with sigma of 0.08
 O8-C54
 2.8 with sigma of 0.08
 C55-C56
 2.8 with sigma of 0.08
 C56-C55
 2.9 with sigma of 0.08
 O8-O7
 2.8 with sigma of 0.08
 C48-C46
 2.8 with sigma of 0.08
 O9-O10
 2.8 with sigma of 0.08
 O11-O12
 2.95 with sigma of 0.08
 O14-C42
 2.7 with sigma of 0.08
 C42-O13
 2.5 with sigma of 0.08
 C43-C44
 2.7 with sigma of 0.08
 O13-O14
 2.9 with sigma of 0.08
 C44-C41
 2.7 with sigma of 0.08
4. Rigid bond restraints
 N6, C36, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O13, O14, C44, C42, C41, C43
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N5, C32, C33, C29, C30, C31, O5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N6, C38, C37, C36, C40, C39, O6
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N3, C16, O3, C15, C12, N2, C11, C10, C9, C13, C8, O2, C6, C20, C14, C19, C17,
 C7, C18, Br1, Br2, Zn1, O1, C4, C5, C2, N1, C1, C3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O7, O8, C53, C55, C56, C54
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O9, O10, C50, C49, C51, C52
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
C54 \\sim C48 \\sim C43 \\sim C18 \\sim C30 \\sim C56 \\sim C7 \\sim C23 \\sim
C41 \\sim C16 \\sim C27 \\sim C20 \\sim C1 \\sim O3 \\sim O12 \\sim C2 \\sim
O11 \\sim O8 \\sim C51 \\sim C33 \\sim C11 \\sim C14 \\sim O6 \\sim C49 \\sim
C39 \\sim C13 \\sim N1 \\sim C47 \\sim C53 \\sim O14 \\sim C4 \\sim O13 \\sim
C45 \\sim C8 \\sim C5 \\sim C52 \\sim C36 \\sim C44 \\sim C42 \\sim O2 \\sim C6
\\sim C25 \\sim C50 \\sim C10 \\sim O10 \\sim N4 \\sim C34 \\sim C40 \\sim O7
\\sim C24 \\sim C31 \\sim N2 \\sim C12 \\sim C32 \\sim C22 \\sim C26 \\sim C17
\\sim C55 \\sim C9 \\sim C46 \\sim C37 \\sim C15 \\sim C29 \\sim C38 \\sim C19
\\sim C3 \\sim C35 \\sim C28 \\sim C21 \\sim N3 \\sim O9 \\sim N6 \\sim Br5
\\sim Br6 \\sim Br1 \\sim Br4 \\sim Zn2 \\sim O1 \\sim O5 \\sim N5 \\sim Br2
\\sim Br3 \\sim Zn3 \\sim Zn1 \\sim O4: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
N6 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
C28 \\sim O5 \\sim C29: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
O13 \\sim O14 \\sim C44 \\sim C42 \\sim C41 \\sim C43: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
Zn3: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
N5 \\sim C32 \\sim C33 \\sim C29 \\sim C30 \\sim C31 \\sim O5: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
N6 \\sim C38 \\sim C37 \\sim C36 \\sim C40 \\sim C39 \\sim O6: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
N3 \\sim C16 \\sim O3 \\sim C15 \\sim C12 \\sim N2 \\sim C11 \\sim C10 \\sim C9
\\sim C13 \\sim C8 \\sim O2 \\sim C20 \\sim C14 \\sim C19 \\sim C17 \\sim C7
\\sim C18 \\sim O1 \\sim C4 \\sim C6 \\sim C5 \\sim C2 \\sim N1 \\sim C1 \\sim
C3 \\sim Br1 \\sim Br2 \\sim Zn1: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
O7 \\sim O8 \\sim C53 \\sim C55 \\sim C56 \\sim C54: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
O9 \\sim O10 \\sim C50 \\sim C49 \\sim C51 \\sim C52: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O5) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.01
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Br5) \\sim Ueq, Uanis(Zn3) \\sim Ueq, Uanis(Br6) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(Br5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N6) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(O6) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(Br1) \\sim Ueq, Uanis(Br2) \\sim Ueq,
Uanis(Zn1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.01
Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.01
6.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C8(H8A,H8B), C50(H50A,H50B), C53(H53A,H53B), C6(H6A,H6B),
 C47(H47A,H47B), C45(H45A,H45B), C46(H46A,H46B), C49(H49A,H49B), C51(H51A,H51B),
  C35(H35A,H35B), C52(H52A,H52B), C44(H44A,H44B), C28(H28A,H28B), C42(H42A,
 H42B), C26(H26A,H26B), C41(H41A,H41B), C55(H55A,H55B), C56(H56A,H56B),
 C43(H43A,H43B), C54(H54A,H54B), C48(H48A,H48B)
6.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C30(H30), C31(H31), C38(H38), C37(H37), C40(H40),
 C39(H39), C21(H21), C25(H25), C24(H24), C22(H22), C12(H12), C11(H11), C10(H10),
  C13(H13), C4(H4), C20(H20), C5(H5), C19(H19), C2(H2), C1(H1), C17(H17),
 C18(H18)
6.c Fitted hexagon refined as free rotating group:
 N5(C32,C33,C29,C30,C31), N6(C38,C37,C36,C40,C39), C21(N4,C25,C24,C23,C22),
 C12(N2,C11,C10,C9,C13)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C34(H34A,H34B,H34C)
;
_shelx_res_checksum              43894
_shelx_fab_checksum              48906
_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 2.859
_oxdiff_exptl_absorpt_empirical_full_min 0.317