#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:29:56 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/29/7132997.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132997
loop_
_publ_author_name
'Shields, C. E.'
'Fellowes, T.'
'Slater, A. G.'
'Cooper, A. I.'
'Andrews, K. G.'
'Szczypiński, F T'
_publ_section_title
;
 Exploration of the polymorphic solid-state landscape of an amide-linked
 organic cage using computation and automation.
;
_journal_issue                   47
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6023
_journal_page_last               6026
_journal_paper_doi               10.1039/d4cc01407c
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         '1(C126 H112 N6 O10), 3(C2 H6 O S)'
_chemical_formula_sum            'C132 H130 N6 O13 S3'
_chemical_formula_weight         2104.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2024-03-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-03-27 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.4430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   51.7627(6)
_cell_length_b                   21.7575(2)
_cell_length_c                   57.0058(7)
_cell_measurement_reflns_used    100096
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      26.9520
_cell_measurement_theta_min      1.5440
_cell_volume                     64199.5(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (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  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 180.00   0.20    0.20   0.00   0.00   0.00    --   900
  2  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00   0.00  850
  3  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00 120.00  850
  4  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00 240.00  850
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -68
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            492725
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         27.323
_diffrn_reflns_theta_min         1.460
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.871
_exptl_crystal_description       needle
_exptl_crystal_F_000             17856
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 35217 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.15(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5678
_refine_ls_number_reflns         157670
_refine_ls_number_restraints     565
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1352P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2115
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                94571
_reflns_number_total             157670
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01407c3.cif
_cod_data_source_block           tf-ka1-dmso-meoh-c8_0_pl
_cod_depositor_comments
'Adding full bibliography for 7132990--7132997.cif.'
_cod_original_cell_volume        64199.6(12)
_cod_database_code               7132997
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 S1_15-C1_15 = S1_15-C2_15 = S1_13-C2_13 = S1_13-C1_13 = S1_6-C1_6 = S1_6-C2_6
 = S1_8-C2_8 = S1_8-C1_8 = S1_17-C2_17 = S1_17-C1_17 = S1_7-C1_7 = S1_7-C2_7 =
 S1_9-C1_9 = S1_9-C2_9 = S1_10-C1_10 = S1_10-C2_10 = S1_11-C1_11 = S1_11-C2_11 =
  S1_14-C2_14 = S1_14-C1_14 = S1_12-C1_12 = S1_12-C2_12 = C1_26-C2_26
 1.78 with sigma of 0.02
 S1_8-O1_8 = S1_7-O1_7 = S1_17-O1_17 = S1_6-O1_6 = S1_13-O1_13 = S1_9-O1_9 =
 S1_10-O1_10 = S1_11-O1_11 = S1_14-O1_14 = S1_12-O1_12 = S1_15-O1_15 = O1_26-
 S1_26
 1.49 with sigma of 0.01
 C1_8-C2_8 = C1_26-C2_26 = C1_11-C2_11 = C2_14-C1_14 = C1_12-C2_12 = C2_16-
 C1_16 = C1A_16-C2A_16 = C2_10-C1_10 = C1_15-C2_15 = C1_13-C2_13 = C2_6-C1_6 =
 C1_7-C2_7 = C2_9-C1_9 = C2_17-C1_17
 2.8 with sigma of 0.01
 C59A_4-C58_4 \\sim C59_4-C58_4 \\sim C60_4-C59_4 \\sim C60A_4-C59A_4 \\sim
C61_4-C60A_4 ~
 C61_4-C60_4 \\sim C62_4-C61_4 \\sim C62A_4-C61_4 \\sim C63_4-C62_4 \\sim
C63A_4-C62A_4 \\sim C63_4-
 C58_4 \\sim C63A_4-C58_4
 with sigma of 0.02
 O5A_4-C47_4 \\sim O5_4-C47_4
 with sigma of 0.02
 C111_4-C113_4 \\sim C111_4-C106_4 \\sim C111_4-C112_4 \\sim C113_4-C106_4
\\sim C113_4-C112_4
 \\sim C106_4-C112_4
 with sigma of 0.04
 C110_4-C111_4 \\sim C110_4-C113_4 \\sim C110_4-C106_4 \\sim C110_4-C112_4
 with sigma of 0.02
 C96_4-C95_4 \\sim C96_4-C90_4 \\sim C96_4-C97_4 \\sim C95_4-C90_4 \\sim
C95_4-C97_4 \\sim C90_4-
 C97_4
 with sigma of 0.04
 O3_2-C47_2 \\sim O3A_2-C47_2
 with sigma of 0.02
 C94_4-C96_4 \\sim C94_4-C95_4 \\sim C94_4-C90_4 \\sim C94_4-C97_4
 with sigma of 0.02
 C123_4-O8_4 \\sim C123_4-O8A_4
 with sigma of 0.02
 O7_4-O8_4 \\sim O7_4-O8A_4
 with sigma of 0.02
 C31_2-C33_2 \\sim C31_2-C32_2 \\sim C31_2-C26_2 \\sim C33_2-C32_2 \\sim
C33_2-C26_2 \\sim C32_2-
 C26_2
 with sigma of 0.04
 C30_2-C31_2 \\sim C30_2-C33_2 \\sim C30_2-C32_2 \\sim C30_2-C26_2
 with sigma of 0.02
 C33_3-C26_3 \\sim C33_3-C32_3 \\sim C33_3-C31_3 \\sim C26_3-C32_3 \\sim
C26_3-C31_3 \\sim C32_3-
 C31_3
 with sigma of 0.04
 C30_3-C33_3 \\sim C30_3-C26_3 \\sim C30_3-C32_3 \\sim C30_3-C31_3
 with sigma of 0.02
 S1A_16-O1A_16 \\sim S1_16-O1_16
 with sigma of 0.02
 S1A_16-C1A_16 \\sim S1_16-C1_16 \\sim S1_16-C2_16 \\sim S1A_16-C2A_16
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S1_6) \\sim Ueq, Uanis(S1_14) \\sim Ueq, Uanis(S1_12) \\sim Ueq,
Uanis(O1_6) \\sim Ueq, Uanis(C2_6) \\sim Ueq, Uanis(S1_13) \\sim Ueq,
Uanis(C1_6) \\sim Ueq, Uanis(S1_15) \\sim Ueq, Uanis(S1_7) \\sim Ueq,
Uanis(S1_17) \\sim Ueq, Uanis(O1_7) \\sim Ueq, Uanis(C2_12) \\sim Ueq,
Uanis(C2_7) \\sim Ueq, Uanis(C2_13) \\sim Ueq, Uanis(C1_7) \\sim Ueq,
Uanis(C2_14) \\sim Ueq, Uanis(S1_8) \\sim Ueq, Uanis(C2_15) \\sim Ueq,
Uanis(O1_8) \\sim Ueq, Uanis(C2_16) \\sim Ueq, Uanis(C2_8) \\sim Ueq,
Uanis(C2_17) \\sim Ueq, Uanis(C1_8) \\sim Ueq, Uanis(O1_12) \\sim Ueq,
Uanis(S1_9) \\sim Ueq, Uanis(C1_12) \\sim Ueq, Uanis(O1_9) \\sim Ueq,
Uanis(O1_13) \\sim Ueq, Uanis(C2_9) \\sim Ueq, Uanis(C1_13) \\sim Ueq,
Uanis(C1_9) \\sim Ueq, Uanis(O1_14) \\sim Ueq, Uanis(S1_10) \\sim Ueq,
Uanis(C1_14) \\sim Ueq, Uanis(O1_10) \\sim Ueq, Uanis(O1_15) \\sim Ueq,
Uanis(C1_10) \\sim Ueq, Uanis(C1_15) \\sim Ueq, Uanis(C2_10) \\sim Ueq,
Uanis(C1_16) \\sim Ueq, Uanis(S1_11) \\sim Ueq, Uanis(C1_16) \\sim Ueq,
Uanis(O1_11) \\sim Ueq, Uanis(O1_17) \\sim Ueq, Uanis(C2_11) \\sim Ueq,
Uanis(C1_17) \\sim Ueq, Uanis(C1_11) \\sim Ueq, Uanis(S1_26) \\sim Ueq,
Uanis(O1_26) \\sim Ueq, Uanis(C1_26) \\sim Ueq, Uanis(C2_26) \\sim Ueq: with
sigma of 0.04 and sigma for terminal atoms of 0.02
Uanis(O5_4) \\sim Ueq, Uanis(O5A_4) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C15_2) \\sim Ueq, Uanis(C16_2) \\sim Ueq, Uanis(C17_2) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C97_2) \\sim Ueq, Uanis(C97A_2) \\sim Ueq, Uanis(C95_2) \\sim Ueq,
Uanis(C95A_2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Uiso(C33)=Uiso(C32)=Uiso(C17)=Uiso(C15)=Uiso(C31)=Uiso(C16)=FVAR(1)
 Uiso(C56)=Uiso(C31)=Uiso(C112)=Uiso(C57)=Uiso(C55)=Uiso(C113)=Uiso(C33)=
 Uiso(C111)=Uiso(C32)=FVAR(2)
 Sof(N5A)=Sof(H5A)=Sof(C87A)=Sof(C94A)=Sof(C97A)=Sof(H97A)=Sof(H97B)=Sof(H97C)=
 Sof(C95A)=Sof(H95A)=Sof(H95B)=Sof(H95C)=Sof(C96A)=Sof(H96A)=Sof(H96B)=
 Sof(H96C)=Sof(C90A)=Sof(C91A)=Sof(H91A)=Sof(C92A)=Sof(C93A)=Sof(H93A)=
 Sof(C88A)=Sof(O5A)=1-FVAR(3)
 Sof(O5)=Sof(N5)=Sof(H5B)=Sof(C87)=Sof(C94)=Sof(C97)=Sof(H97D)=Sof(H97E)=
 Sof(H97F)=Sof(C95)=Sof(H95D)=Sof(H95E)=Sof(H95F)=Sof(C96)=Sof(H96D)=Sof(H96E)=
 Sof(H96F)=Sof(C90)=Sof(C91)=Sof(H91)=Sof(C92)=Sof(C93)=Sof(H93)=Sof(C88)=
 Sof(C89)=Sof(H89)=FVAR(3)
 Sof(O3A)=1-FVAR(4)
 Sof(O3)=FVAR(4)
 Sof(S1)=Sof(O1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(H1C)=1-FVAR(5)
 Sof(S1)=Sof(O1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(H1C)=FVAR(5)
 Sof(C63A)=Sof(H63A)=Sof(C62A)=Sof(H62A)=Sof(C60A)=Sof(H60A)=Sof(C59A)=
 Sof(H59A)=1-FVAR(6)
 Sof(C62)=Sof(H62)=Sof(C60)=Sof(H60)=Sof(C63)=Sof(H63)=Sof(C59)=Sof(H59)=FVAR(6)
 Sof(O5A)=1-FVAR(7)
 Sof(O5)=FVAR(7)
 Sof(O1A)=Sof(S1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(H2AC)=1-FVAR(8)
 Sof(S1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=
 Sof(O1)=FVAR(8)
 Sof(O8A)=1-FVAR(9)
 Sof(O8)=FVAR(9)
 Fixed Sof: C89A(0.5) H89A(0.5)
5.a Ternary CH refined with riding coordinates:
 C121(H121), C124(H124), C124(H124), C121(H121), C121(H121), C124(H124),
 C121(H121), C124(H124)
5.b Me refined with riding coordinates:
 C95(H95A,H95B,H95C), C73(H73A,H73B,H73C), C31(H31A,H31B,H31C), C112(H11A,H11B,
 H11C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C113(H11D,H11E,H11F),
 C111(H11G,H11H,H11I), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C), C32(H32A,H32B,H32C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C33(H33A,
 H33B,H33C), C72(H72A,H72B,H72C), C71(H71A,H71B,H71C), C15(H15A,H15B,H15C),
 C56(H56A,H56B,H56C), C31(H31A,H31B,H31C), C16(H16A,H16B,H16C), C112(H11A,H11B,
 H11C), C57(H57A,H57B,H57C), C55(H55A,H55B,H55C), C113(H11D,H11E,H11F),
 C17(H17A,H17B,H17C), C15(H15A,H15B,H15C), C33(H33A,H33B,H33C), C111(H11G,H11H,
 H11I), C32(H32A,H32B,H32C), C72(H72A,H72B,H72C), C71(H71A,H71B,H71C), C73(H73A,
 H73B,H73C), C97(H97D,H97E,H97F), C95(H95D,H95E,H95F), C96(H96D,H96E,H96F),
 C71(H71A,H71B,H71C), C33(H33A,H33B,H33C), C72(H72A,H72B,H72C), C55(H55A,H55B,
 H55C), C57(H57A,H57B,H57C), C73(H73A,H73B,H73C), C95(H95A,H95B,H95C),
 C113(H11A,H11B,H11C), C112(H11D,H11E,H11F), C96(H96A,H96B,H96C), C97(H97A,H97B,
 H97C), C17(H17A,H17B,H17C), C111(H11G,H11H,H11I), C32(H32A,H32B,H32C),
 C15(H15A,H15B,H15C), C56(H56A,H56B,H56C), C31(H31A,H31B,H31C), C16(H16A,H16B,
 H16C), C96(H96A,H96B,H96C), C55(H55A,H55B,H55C), C33(H33A,H33B,H33C),
 C111(H11A,H11B,H11C), C57(H57A,H57B,H57C), C95(H95A,H95B,H95C), C32(H32A,H32B,
 H32C), C17(H17A,H17B,H17C), C15(H15A,H15B,H15C), C56(H56A,H56B,H56C),
 C113(H11D,H11E,H11F), C31(H31A,H31B,H31C), C71(H71A,H71B,H71C), C72(H72A,H72B,
 H72C), C73(H73A,H73B,H73C), C97(H97A,H97B,H97C), C112(H11G,H11H,H11I),
 C16(H16A,H16B,H16C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C1(H1A,
 H1B,H1C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C),
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C2(H2A,H2B,
 H2C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C),
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC),
 C2A(H2AA,H2AB,H2AC), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C2(H2A,H2B,H2C), C1(H1A,
 H1B,H1C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), N2(H2), N5(H5), N6(H6), N4(H4), C99(H99), C102(H102),
 C100(H100), C45(H45), C49(H49), C5(H5A), C3(H3A), C43(H43), C2(H2A), C51(H51),
 C13(H13), C27(H27), C36(H36), C9(H9A), C42(H42), C53(H53), C25(H25), C29(H29),
 C19(H19), C20(H20), C59(H59), C60(H60), C23(H23), C82(H82), C39(H39),
 C116(H116), C11(H11), C83(H83), C67(H67), C40(H40), C22(H22), C85(H85),
 C79(H79), C107(H107), C63(H63), C65(H65), C69(H69), C119(H119), C62(H62),
 C109(H109), C91(H91), C120(H120), C89(H89), C105(H105), C76(H76), C80(H80),
 C93(H93), C103(H103), N5A(H5A), C91A(H91A), C93A(H93A), C89A(H89A), N2(H2),
 N4(H4), N1(H1), N6(H6), N3(H3), C100(H100), C105(H105), C62(H62), C103(H103),
 C99(H99), C102(H102), C49(H49), C63(H63), C53(H53), C67(H67), C36(H36),
 C40(H40), C76(H76), C5(H5), C79(H79), C39(H39), C85(H85), C116(H116), C20(H20),
  C19(H19), C13(H13), C83(H83), C29(H29), C3(H3A), C65(H65), C27(H27), C25(H25),
  C80(H80), C119(H119), C42(H42), C120(H120), C2(H2A), C9(H9A), C69(H69),
 C11(H11), C23(H23), C82(H82), C45(H45), C22(H22), C59(H59), C60(H60), C51(H51),
  C43(H43), C109(H109), C107(H107), N5(H5B), C91(H91), C93(H93), C89(H89),
 N1(H1), N5(H5), N3(H3), N2(H2), N6(H6), N4(H4), C63(H63), C49(H49), C65(H65),
 C69(H69), C59(H59), C62(H62), C85(H85), C3(H3A), C13(H13), C2(H2A), C82(H82),
 C5(H5A), C83(H83), C93(H93), C89(H89), C20(H20), C23(H23), C107(H107),
 C91(H91), C45(H45), C36(H36), C19(H19), C99(H99), C116(H116), C100(H100),
 C9(H9A), C119(H119), C22(H22), C11(H11), C43(H43), C42(H42), C109(H109),
 C120(H120), C39(H39), C79(H79), C25(H25), C105(H105), C29(H29), C103(H103),
 C27(H27), C76(H76), C40(H40), C80(H80), C102(H102), C53(H53), C60(H60),
 C67(H67), C51(H51), C63A(H63A), C62A(H62A), C60A(H60A), C59A(H59A), N3(H3),
 N6(H6), N2(H2), N1(H1), N4(H4), N5(H5), C43(H43), C22(H22), C20(H20), C62(H62),
  C60(H60), C23(H23), C19(H19), C9(H9A), C11(H11), C63(H63), C59(H59), C67(H67),
  C83(H83), C82(H82), C69(H69), C65(H65), C85(H85), C76(H76), C116(H116),
 C103(H103), C2(H2A), C102(H102), C51(H51), C36(H36), C45(H45), C5(H5A),
 C119(H119), C39(H39), C100(H100), C105(H105), C89(H89), C29(H29), C91(H91),
 C99(H99), C80(H80), C40(H40), C93(H93), C42(H42), C79(H79), C120(H120),
 C25(H25), C27(H27), C3(H3A), C107(H107), C49(H49), C13(H13), C109(H109),
 C53(H53)
5.d Fitted hexagon refined as free rotating group:
 C90A(C91A,C92A,C93A,C88A,C89A), C90(C91,C92,C93,C88,C89)
5.e Idealised Me refined as rotating group:
 C97A(H97A,H97B,H97C), C95A(H95A,H95B,H95C), C96A(H96A,H96B,H96C)
5.f Idealised tetrahedral OH refined as rotating group:
 O7(H7), O9(H9), O9(H9), O7(H7), O9(H9), O7(H7), O9(H9), O7(H7)
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