# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_m5485_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2075650'
_audit_update_record             
;
2021-12-05 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_audit_creation_date             2021-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H21 N2 O26 Tm4, 5[C3H7NO], 4[H2O]'
_chemical_formula_sum            'C72 H64 N7 O35 Tm4'
_chemical_formula_weight         2263.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           193
_space_group_name_H-M_alt        'P 63/m c m'
_space_group_name_Hall           '-P 6c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   22.120(4)
_cell_length_b                   22.120(4)
_cell_length_c                   38.202(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16188(7)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.789
_cell_measurement_theta_min      2.445
_shelx_estimated_absorpt_T_max   0.635
_shelx_estimated_absorpt_T_min   0.502
_exptl_absorpt_coefficient_mu    3.326
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1207 before and 0.0887 after correction. The Ratio of minimum to maximum transmission is 0.8408. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6606
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            87793
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.128
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_source            'Incoatc Ius 3.0 '
_diffrn_source_type              Microfocus
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4008
_reflns_number_total             5117
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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)'
_refine_diff_density_max         1.244
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5117
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.111
_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/[σ²(Fo²)+(0.0573P)²+1.2335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1044
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C19-H19
 0.97 with sigma of 0.02
 C17-C17_$1
 2.2 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C19) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C15(0.5) H15(0.5) C16(0.5) H16(0.5) C17(0.5) H17(0.5) C18(0.5)
 H18(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C15(H15), C16(H16), C17(H17), C18(H18), C12(H12), C14(H14)
5.b Fitted hexagon refined as free rotating group:
 C11(C15,C16,C8,C17,C18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 1.000000 0.45948(2) 0.65613(2) 0.03081(12) Uani 1 2 d S T P . .
Tm2 Tm 0.90060(2) 0.42434(2) 0.750000 0.03632(13) Uani 1 2 d S T P . .
O1 O 0.57244(19) 0.0798(2) 0.65943(9) 0.0417(10) Uani 1 1 d . . . . .
O2 O 0.6142(2) 0.1162(2) 0.71302(9) 0.0493(11) Uani 1 1 d . . . . .
O3 O 0.9199(2) 0.3525(2) 0.67058(12) 0.0619(12) Uani 1 1 d . . . . .
O4 O 0.8387(2) 0.3450(2) 0.70768(11) 0.0574(11) Uani 1 1 d . . . . .
N1 N 0.6434(3) 0.000000 0.63517(14) 0.0377(16) Uani 1 2 d S T P . .
C1 C 0.6211(3) 0.1108(3) 0.68091(13) 0.0348(13) Uani 1 1 d . . . . .
C2 C 0.6665(3) 0.0598(3) 0.61623(12) 0.0370(13) Uani 1 1 d . . . . .
C3 C 0.5636(5) 0.000000 0.4147(2) 0.059(3) Uani 1 2 d S T P A .
C4 C 0.6157(4) 0.000000 0.56246(18) 0.045(2) Uani 1 2 d S T P . .
C5 C 0.7424(3) 0.2106(3) 0.68232(14) 0.0378(13) Uani 1 1 d . . . . .
H5 H 0.730935 0.224214 0.703156 0.045 Uiso 1 1 calc R . . . .
C6 C 0.6936(3) 0.1487(3) 0.66654(13) 0.0352(13) Uani 1 1 d . . . . .
C7 C 0.7133(3) 0.1274(3) 0.63528(13) 0.0429(15) Uani 1 1 d . . . . .
C9 C 0.6541(3) 0.0619(3) 0.58102(13) 0.0434(15) Uani 1 1 d . . . . .
H9 H 0.671416 0.104627 0.569686 0.052 Uiso 1 1 calc R . . . .
C10 C 0.8079(3) 0.2527(3) 0.66765(14) 0.0440(15) Uani 1 1 d . . . . .
C11 C 0.5773(4) 0.000000 0.45273(11) 0.058(3) Uani 1 2 d S T P . .
C15 C 0.5839(4) 0.0542(2) 0.47378(16) 0.068(4) Uani 0.5 1 d G . . A 1
H15 H 0.579916 0.090576 0.464028 0.082 Uiso 0.5 1 calc R . . A 1
C16 C 0.5965(5) 0.0541(4) 0.50942(15) 0.066(4) Uani 0.5 1 d G . . A 1
H16 H 0.600912 0.090401 0.523493 0.080 Uiso 0.5 1 calc R . . A 1
C8 C 0.6025(5) 0.0001(6) 0.52401(11) 0.053(2) Uani 1 2 d GS T P A .
C17 C 0.5959(5) -0.0545(4) 0.50295(17) 0.079(5) Uani 0.5 1 d DG U . A 2
H17 H 0.599919 -0.090792 0.512742 0.095 Uiso 0.5 1 calc R . . A 2
C18 C 0.5833(5) -0.0543(2) 0.46731(16) 0.078(5) Uani 0.5 1 d G U . A 2
H18 H 0.578903 -0.090628 0.453221 0.094 Uiso 0.5 1 calc R . . A 2
C12 C 0.7791(3) 0.1683(3) 0.62176(15) 0.064(2) Uani 1 1 d . . . . .
H12 H 0.792498 0.153693 0.601867 0.077 Uiso 1 1 calc R . . . .
C13 C 0.8593(3) 0.3217(3) 0.68342(16) 0.0478(15) Uani 1 1 d . . . . .
C14 C 0.8256(3) 0.2308(3) 0.63743(17) 0.066(2) Uani 1 1 d . . . . .
H14 H 0.869394 0.258551 0.627515 0.079 Uiso 1 1 calc R . . . .
O5 O 0.5289(4) -0.0507(4) 0.39762(16) 0.139(3) Uani 1 1 d . U . . .
O1W O 1.000000 0.47711(19) 0.71571(10) 0.0172(9) Uani 1 2 d S T P . .
O6 O 0.9417(3) 0.3460(3) 0.750000 0.0535(15) Uani 1 2 d S T P . .
O2W O 0.7718(4) 0.3894(5) 0.750000 0.109(3) Uani 1 2 d S T P . .
C19 C 1.000000 0.3473(8) 0.750000 0.063(4) Uani 1 4 d DS TU P . .
H19 H 1.000000 0.3021(12) 0.750000 0.076 Uiso 1 4 d DRS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tm1 O1 2.228(4) 2_655 ?
Tm1 O1 2.228(4) 22_655 ?
Tm1 O3 2.202(4) . ?
Tm1 O3 2.202(4) 24_765 ?
Tm1 C3 2.755(8) 14_666 ?
Tm1 O5 2.292(6) 10_666 ?
Tm1 O5 2.292(6) 14_666 ?
Tm1 O1W 2.309(4) . ?
Tm2 Tm2 3.8084(10) 9_766 ?
Tm2 O2 2.323(4) 2_655 ?
Tm2 O2 2.323(4) 17_657 ?
Tm2 O4 2.273(4) 16_557 ?
Tm2 O4 2.272(4) . ?
Tm2 O1W 2.312(2) . ?
Tm2 O1W 2.312(2) 16_557 ?
Tm2 O6 2.326(6) . ?
Tm2 O2W 2.552(8) . ?
O1 C1 1.251(6) . ?
O2 C1 1.249(6) . ?
O3 C13 1.262(7) . ?
O4 C13 1.252(7) . ?
N1 C2 1.363(6) . ?
N1 C2 1.363(6) 23 ?
C1 C6 1.494(7) . ?
C2 C7 1.514(7) . ?
C2 C9 1.378(7) . ?
C3 C11 1.483(9) . ?
C3 O5 1.189(7) 23 ?
C3 O5 1.189(7) . ?
C4 C9 1.392(6) 23 ?
C4 C9 1.392(6) . ?
C4 C8 1.498(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(7) . ?
C5 C10 1.390(7) . ?
C6 C7 1.428(7) . ?
C7 C12 1.374(8) . ?
C9 H9 0.9300 . ?
C10 C13 1.500(8) . ?
C10 C14 1.382(8) . ?
C11 C15 1.3899 . ?
C11 C15 1.390(6) 23 ?
C11 C18 1.390(6) 23 ?
C11 C18 1.3901 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C8 1.3832 . ?
C8 C17 1.393(13) 23 ?
C8 C17 1.3960 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
C12 C14 1.380(8) . ?
C14 H14 0.9300 . ?
O6 C19 1.274(9) . ?
C19 H19 1.00(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tm1 O1 86.6(2) 22_655 2_655 ?
O1 Tm1 C3 100.95(19) 2_655 14_666 ?
O1 Tm1 C3 101.0(2) 22_655 14_666 ?
O1 Tm1 O5 115.9(2) 2_655 10_666 ?
O1 Tm1 O5 81.7(2) 22_655 10_666 ?
O1 Tm1 O5 115.9(2) 22_655 14_666 ?
O1 Tm1 O5 81.7(2) 2_655 14_666 ?
O1 Tm1 O1W 79.72(12) 2_655 . ?
O1 Tm1 O1W 79.72(12) 22_655 . ?
O3 Tm1 O1 89.76(17) 24_765 22_655 ?
O3 Tm1 O1 89.76(17) . 2_655 ?
O3 Tm1 O1 162.04(15) . 22_655 ?
O3 Tm1 O1 162.04(15) 24_765 2_655 ?
O3 Tm1 O3 88.3(2) 24_765 . ?
O3 Tm1 C3 97.0(2) . 14_666 ?
O3 Tm1 C3 97.0(2) 24_765 14_666 ?
O3 Tm1 O5 115.5(2) 24_765 14_666 ?
O3 Tm1 O5 115.5(2) . 10_666 ?
O3 Tm1 O5 80.8(2) 24_765 10_666 ?
O3 Tm1 O5 80.8(2) . 14_666 ?
O3 Tm1 O1W 82.32(14) 24_765 . ?
O3 Tm1 O1W 82.32(14) . . ?
O5 Tm1 C3 25.18(18) 14_666 14_666 ?
O5 Tm1 C3 25.18(18) 10_666 14_666 ?
O5 Tm1 O5 50.2(4) 14_666 10_666 ?
O5 Tm1 O1W 154.89(18) 10_666 . ?
O5 Tm1 O1W 154.89(18) 14_666 . ?
O1W Tm1 C3 179.1(3) . 14_666 ?
O2 Tm2 Tm2 97.94(10) 17_657 9_766 ?
O2 Tm2 Tm2 97.94(10) 2_655 9_766 ?
O2 Tm2 O2 74.90(19) 17_657 2_655 ?
O2 Tm2 O6 141.48(10) 17_657 . ?
O2 Tm2 O6 141.48(10) 2_655 . ?
O2 Tm2 O2W 70.5(2) 17_657 . ?
O2 Tm2 O2W 70.5(2) 2_655 . ?
O4 Tm2 Tm2 121.44(12) 16_557 9_766 ?
O4 Tm2 Tm2 121.44(12) . 9_766 ?
O4 Tm2 O2 136.78(15) 16_557 2_655 ?
O4 Tm2 O2 82.16(16) . 2_655 ?
O4 Tm2 O2 82.15(16) 16_557 17_657 ?
O4 Tm2 O2 136.78(15) . 17_657 ?
O4 Tm2 O4 90.7(2) . 16_557 ?
O4 Tm2 O1W 147.82(15) . 16_557 ?
O4 Tm2 O1W 147.83(15) 16_557 . ?
O4 Tm2 O1W 92.31(14) . . ?
O4 Tm2 O1W 92.31(14) 16_557 16_557 ?
O4 Tm2 O6 74.55(16) . . ?
O4 Tm2 O6 74.55(16) 16_557 . ?
O4 Tm2 O2W 67.43(19) . . ?
O4 Tm2 O2W 67.43(19) 16_557 . ?
O1W Tm2 Tm2 34.56(8) . 9_766 ?
O1W Tm2 Tm2 34.56(8) 16_557 9_766 ?
O1W Tm2 O2 75.30(13) . 2_655 ?
O1W Tm2 O2 115.80(15) 16_557 2_655 ?
O1W Tm2 O2 75.31(13) 16_557 17_657 ?
O1W Tm2 O2 115.80(15) . 17_657 ?
O1W Tm2 O1W 69.01(15) 16_557 . ?
O1W Tm2 O6 75.44(16) . . ?
O1W Tm2 O6 75.44(16) 16_557 . ?
O1W Tm2 O2W 142.06(12) . . ?
O1W Tm2 O2W 142.06(12) 16_557 . ?
O6 Tm2 Tm2 70.20(15) . 9_766 ?
O6 Tm2 O2W 124.6(3) . . ?
O2W Tm2 Tm2 165.2(2) . 9_766 ?
C1 O1 Tm1 142.0(3) . 3_665 ?
C1 O2 Tm2 135.9(4) . 3_665 ?
C13 O3 Tm1 138.2(5) . . ?
C13 O4 Tm2 130.0(4) . . ?
C2 N1 C2 114.3(6) . 23 ?
O1 C1 C6 117.1(4) . . ?
O2 C1 O1 125.7(5) . . ?
O2 C1 C6 117.1(5) . . ?
N1 C2 C7 116.3(4) . . ?
N1 C2 C9 124.5(5) . . ?
C9 C2 C7 119.0(5) . . ?
C11 C3 Tm1 178.8(8) . 15_546 ?
O5 C3 Tm1 55.1(5) 23 15_546 ?
O5 C3 Tm1 55.1(5) . 15_546 ?
O5 C3 C11 125.0(5) 23 . ?
O5 C3 C11 125.0(5) . . ?
O5 C3 O5 109.6(9) . 23 ?
C9 C4 C9 116.9(7) . 23 ?
C9 C4 C8 121.4(5) . . ?
C9 C4 C8 121.6(5) 23 . ?
C6 C5 H5 119.3 . . ?
C6 C5 C10 121.4(5) . . ?
C10 C5 H5 119.3 . . ?
C5 C6 C1 118.7(5) . . ?
C5 C6 C7 118.3(5) . . ?
C7 C6 C1 122.7(5) . . ?
C6 C7 C2 123.8(5) . . ?
C12 C7 C2 116.5(5) . . ?
C12 C7 C6 119.6(5) . . ?
C2 C9 C4 119.8(5) . . ?
C2 C9 H9 120.1 . . ?
C4 C9 H9 120.1 . . ?
C5 C10 C13 121.7(5) . . ?
C14 C10 C5 119.0(5) . . ?
C14 C10 C13 119.2(5) . . ?
C15 C11 C3 120.0(4) . . ?
C15 C11 C3 120.0(4) 23 . ?
C15 C11 C15 96.7(2) 23 . ?
C15 C11 C18 51.73(12) . 23 ?
C15 C11 C18 120.0(2) 23 23 ?
C18 C11 C3 120.0(4) . . ?
C18 C11 C3 120.0(4) 23 . ?
C11 C15 H15 120.0 . . ?
C16 C15 C11 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C8 C16 C15 120.1 . . ?
C8 C16 H16 119.9 . . ?
C16 C8 C4 120.0(6) . . ?
C16 C8 C4 119.8(9) 23 . ?
C16 C8 C16 96.9(5) 23 . ?
C16 C8 C17 120.1(2) 23 23 ?
C16 C8 C17 51.8(3) . 23 ?
C17 C8 C4 120.0(6) . . ?
C17 C8 C4 120.2(9) 23 . ?
C17 C8 C17 96.9(5) . 23 ?
C8 C17 H17 120.1 . . ?
C8 C17 C18 119.8 . . ?
C18 C17 H17 120.1 . . ?
C11 C18 H18 120.0 . . ?
C17 C18 C11 120.0 . . ?
C17 C18 H18 120.0 . . ?
C7 C12 H12 119.7 . . ?
C14 C12 C7 120.6(6) . . ?
C14 C12 H12 119.7 . . ?
O3 C13 C10 117.0(6) . . ?
O4 C13 O3 124.9(6) . . ?
O4 C13 C10 118.1(5) . . ?
C10 C14 H14 119.5 . . ?
C12 C14 C10 120.9(6) . . ?
C12 C14 H14 119.5 . . ?
C3 O5 Tm1 99.7(5) . 15_546 ?
Tm1 O1W Tm2 123.60(8) . 9_766 ?
Tm1 O1W Tm2 123.60(8) . . ?
Tm2 O1W Tm2 110.88(15) . 9_766 ?
C19 O6 Tm2 138.6(8) . . ?
O6 C19 O6 122.3(15) 9_766 . ?
O6 C19 H19 118.8(7) 9_766 . ?
O6 C19 H19 118.8(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.186 -0.408 -0.172 9378.7 1101.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
