# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1984369'
loop_
_audit_author_name
_audit_author_address
'Deyun ma'
;zhaoqing university
China
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;

#============================================================
_audit_creation_date             2020-01-01
_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         'C16 H14 O16 Tm2'
_chemical_formula_sum            'C16 H14 O16 Tm2'
_chemical_formula_weight         800.13
_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'
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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   13.3432(6)
_cell_length_b                   21.1879(9)
_cell_length_c                   16.6505(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.6130(10)
_cell_angle_gamma                90
_cell_volume                     4461.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4963
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.534
_shelx_estimated_absorpt_T_min   0.474
_exptl_absorpt_coefficient_mu    3.991
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29181
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.187
_diffrn_reflns_theta_max         25.187
_diffrn_reflns_theta_min         1.290
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6565
_reflns_number_total             8202
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.557
_refine_diff_density_min         -2.270
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         8202
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      0.933
_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)+(0.0221P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0620
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O6-H6
 0.85 with sigma of 0.02
 H9-O9
 0.85 with sigma of 0.02
 H5-O5
 0.85 with sigma of 0.02
3. Rigid bond restraints
 O17A, O17B, C6, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O17A \\sim O17B \\sim C6 \\sim C8: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O18A) = Uanis(O18B)
Uanis(O8A) = Uanis(Tm3)
Uanis(O8B) = Uanis(Tm3)
Uanis(O12A) = Uanis(O12)
5. Rigid body (RIGU) restrains
 O12, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O18B)=Sof(H18B)=Sof(H4)=1-FVAR(1)
 Sof(O18A)=Sof(H18A)=Sof(H3)=FVAR(1)
 Sof(O16B)=Sof(H16B)=Sof(H14)=1-FVAR(2)
 Sof(O16A)=Sof(H16A)=Sof(H13)=FVAR(2)
 Sof(H8B)=1-FVAR(3)
 Sof(O8B)=0.5*(1-FVAR(4))
 Sof(O8A)=Sof(H8AA)=Sof(H8AB)=0.5*FVAR(4)
 Fixed Sof: H5(0.5) O12(0.5) H12(0.5) O12A(0.5) H12A(0.5) O17A(0.5) H17A(0.5)
 O17B(0.5) H17B(0.5)
7.a Riding coordinates:
 O2(H2), O5(H5), O6(H6), O7(H7A,H7B), O8A(H8AA,H8AB), O8B(H8B), O9(H9)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C13(H13), C14(H14), C17(H17)
7.c Idealised tetrahedral OH refined as rotating group:
 O12(H12), O12A(H12A), O16A(H16A), O16B(H16B), O17A(H17A), O17B(H17B),
 O18A(H18A), O18B(H18B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 1.31532(2) 0.33674(2) 0.20450(2) 0.01650(6) Uani 1 1 d . . . . .
Tm2 Tm 1.54749(2) 0.250000 0.35139(2) 0.01694(7) Uani 1 2 d S T P A .
Tm3 Tm 1.49072(2) 0.250000 0.11420(2) 0.02573(8) Uani 1 2 d S T P A .
O1 O 0.7062(2) 0.30152(14) 0.3459(3) 0.0373(10) Uani 1 1 d . . . . .
O2 O 1.6482(4) 0.250000 0.4956(4) 0.0542(16) Uani 1 2 d S T P . .
H2 H 1.629869 0.281460 0.525534 0.081 Uiso 1 1 d R . . A .
O3 O 1.5195(3) 0.34548(13) 0.4093(2) 0.0339(9) Uani 1 1 d . . . . .
O4 O 1.3764(2) 0.39405(14) 0.3233(2) 0.0333(9) Uani 1 1 d . . . . .
O5 O 1.3666(3) 0.250000 0.2974(3) 0.0179(10) Uani 1 2 d DS T P . .
H5 H 1.333947 0.243720 0.333267 0.027 Uiso 0.5 1 d DR . . A .
O6 O 1.4943(2) 0.18800(12) 0.2301(2) 0.0204(7) Uani 1 1 d D . . . .
H6 H 1.546280 0.166749 0.229831 0.031 Uiso 1 1 d DR . . A .
O7 O 1.6379(3) 0.18635(19) 0.1281(3) 0.0676(14) Uani 1 1 d . . . . .
H7A H 1.683786 0.173856 0.173605 0.101 Uiso 1 1 d R . . A .
H7B H 1.657716 0.170386 0.088755 0.101 Uiso 1 1 d R . . . .
O8A O 1.4490(10) 0.250000 -0.0413(7) 0.02573(8) Uani 0.491(10) 2 d S T P A 2
H8AA H 1.491666 0.250000 -0.069848 0.039 Uiso 0.491(10) 2 d RS T P A 2
H8AB H 1.388046 0.250000 -0.078428 0.039 Uiso 0.491(10) 2 d RS T P A 2
O8B O 1.5098(9) 0.250000 -0.0206(6) 0.02573(8) Uani 0.509(10) 2 d S T P A 3
H8B H 1.483339 0.214380 -0.027872 0.039 Uiso 0.509(10) 1 d R . . A 3
O9 O 1.3173(3) 0.250000 0.1231(3) 0.0178(10) Uani 1 2 d DS T P A .
H9 H 1.269107 0.250000 0.074804 0.027 Uiso 1 2 d DRS T P . .
O10 O 1.4177(3) 0.34656(16) 0.0551(3) 0.0484(11) Uani 1 1 d . . . . .
O11 O 1.3859(3) 0.41758(15) 0.1424(3) 0.0420(10) Uani 1 1 d . . . . .
O12 O 1.576(2) 0.4615(14) -0.1310(13) 0.072(5) Uani 0.5 1 d . U . B 1
H12 H 1.572856 0.491270 -0.165122 0.107 Uiso 0.5 1 calc GR . . B 1
O12A O 1.612(2) 0.4669(14) -0.1007(13) 0.072(5) Uani 0.5 1 d . . . B 2
H12A H 1.638374 0.498992 -0.115632 0.107 Uiso 0.5 1 calc GR . . B 2
O13 O 1.1621(2) 0.30256(14) 0.2263(2) 0.0338(9) Uani 1 1 d . . . . .
O14 O 1.1963(2) 0.42722(14) 0.1841(2) 0.0319(9) Uani 1 1 d . . . . .
O15 O 1.1800(2) 0.36521(14) 0.0739(2) 0.0349(9) Uani 1 1 d . . . . .
O16A O 1.0744(6) 0.4036(3) -0.0764(4) 0.061(3) Uani 0.613(8) 1 d . . . C 1
H16A H 1.133881 0.391316 -0.044932 0.091 Uiso 0.613(8) 1 calc GR . . C 1
O16B O 1.0751(10) 0.5223(5) 0.1706(8) 0.077(5) Uani 0.387(8) 1 d . . . C 2
H16B H 1.040483 0.552316 0.181662 0.115 Uiso 0.387(8) 1 calc GR . . C 2
O17A O 1.3156(15) 0.5009(11) 0.3640(15) 0.063(5) Uani 0.5 1 d . U . D 1
H17A H 1.311577 0.470350 0.330962 0.094 Uiso 0.5 1 calc GR . . D 1
O17B O 1.3454(17) 0.5120(12) 0.3447(16) 0.072(6) Uani 0.5 1 d . U . D 2
H17B H 1.346104 0.480964 0.313533 0.109 Uiso 0.5 1 calc GR . . D 2
O18A O 1.0153(6) 0.3665(3) 0.2605(7) 0.0609(19) Uani 0.504(5) 1 d . . . E 1
H18A H 1.058609 0.363195 0.233615 0.091 Uiso 0.504(5) 1 calc GR . . E 1
O18B O 0.8558(6) 0.3644(3) 0.3122(7) 0.0609(19) Uani 0.496(5) 1 d . . . E 2
H18B H 0.804537 0.360201 0.330677 0.091 Uiso 0.496(5) 1 calc GR . . E 2
C1 C 0.7476(5) 0.250000 0.3370(5) 0.0277(17) Uani 1 2 d S T P . .
C2 C 0.8470(5) 0.250000 0.3126(5) 0.0337(19) Uani 1 2 d S T P E .
C3 C 0.8918(4) 0.3071(2) 0.2996(4) 0.0384(14) Uani 1 1 d . . . . .
H3 H 0.860833 0.345933 0.307869 0.046 Uiso 0.504(5) 1 calc R . . E 1
C4 C 0.9815(4) 0.3070(2) 0.2748(4) 0.0386(15) Uani 1 1 d . . . . .
H4 H 1.010412 0.345880 0.264316 0.046 Uiso 0.496(5) 1 calc R . . E 2
C5 C 1.4567(4) 0.3912(2) 0.3884(3) 0.0282(12) Uani 1 1 d . . . . .
C6 C 1.4773(4) 0.4477(2) 0.4457(3) 0.0305(12) Uani 1 1 d . U . . .
C7 C 1.5632(4) 0.4477(2) 0.5205(4) 0.0424(16) Uani 1 1 d . . . . .
H7 H 1.607150 0.411363 0.534471 0.051 Uiso 1 1 calc R . . . .
C8 C 1.4137(4) 0.5010(2) 0.4253(4) 0.0455(16) Uani 1 1 d . U . . .
C9 C 1.1252(5) 0.250000 0.2365(5) 0.0270(17) Uani 1 2 d S T P . .
C10 C 1.0303(5) 0.250000 0.2649(5) 0.0330(19) Uani 1 2 d S T P E .
C11 C 1.1543(4) 0.4143(2) 0.1072(4) 0.0331(13) Uani 1 1 d . . . . .
C12 C 1.0745(4) 0.4601(2) 0.0510(4) 0.0315(13) Uani 1 1 d . . . . .
C13 C 1.0374(4) 0.5092(2) 0.0858(4) 0.0421(15) Uani 1 1 d . . . . .
H13 H 1.064115 0.516023 0.145283 0.051 Uiso 0.613(8) 1 calc R . . C 1
C14 C 1.0379(4) 0.4511(2) -0.0363(4) 0.0369(14) Uani 1 1 d . . . . .
H14 H 1.064942 0.417667 -0.061258 0.044 Uiso 0.387(8) 1 calc R . . C 2
C15 C 1.4169(4) 0.4027(3) 0.0817(4) 0.0389(15) Uani 1 1 d . . . . .
C16 C 1.4584(4) 0.4531(2) 0.0383(4) 0.0349(14) Uani 1 1 d . . . . .
C17 C 1.5057(5) 0.4378(2) -0.0198(4) 0.0505(17) Uani 1 1 d . . . . .
H17 H 1.510593 0.394731 -0.033855 0.061 Uiso 1 1 calc R . . . .
C18 C 1.5477(5) 0.4843(2) -0.0595(4) 0.0474(16) Uani 1 1 d . U . . .


_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 Tm1 3.6755(4) 4_565 ?
Tm1 Tm2 3.7576(3) . ?
Tm1 Tm3 3.6553(3) . ?
Tm1 O4 2.242(3) . ?
Tm1 O5 2.359(3) . ?
Tm1 O6 2.348(3) 4_565 ?
Tm1 O9 2.289(3) . ?
Tm1 O11 2.348(3) . ?
Tm1 O13 2.304(3) . ?
Tm1 O14 2.443(3) . ?
Tm1 O15 2.418(3) . ?
Tm1 C11 2.777(5) . ?
Tm2 Tm3 3.7763(5) . ?
Tm2 O1 2.410(3) 4_665 ?
Tm2 O1 2.410(3) 1_655 ?
Tm2 O2 2.348(5) . ?
Tm2 O3 2.322(3) . ?
Tm2 O3 2.322(3) 4_565 ?
Tm2 O5 2.290(4) . ?
Tm2 O6 2.322(3) . ?
Tm2 O6 2.322(3) 4_565 ?
Tm2 C1 2.755(6) 1_655 ?
Tm3 O6 2.322(3) 4_565 ?
Tm3 O6 2.322(3) . ?
Tm3 O7 2.333(3) . ?
Tm3 O7 2.333(3) 4_565 ?
Tm3 O8A 2.469(10) . ?
Tm3 O8B 2.339(9) . ?
Tm3 H8B 2.455(9) 4_565 ?
Tm3 H8B 2.4549 . ?
Tm3 O9 2.365(4) . ?
Tm3 O10 2.343(3) . ?
Tm3 O10 2.343(3) 4_565 ?
O1 C1 1.253(4) . ?
O2 H2 0.9107 . ?
O3 C5 1.256(5) . ?
O4 C5 1.260(5) . ?
O5 H5 0.8549 . ?
O5 H5 0.8548 4_565 ?
O6 H6 0.8277 . ?
O7 H7A 0.8502 . ?
O7 H7B 0.8505 . ?
O8A H8AA 0.8500 . ?
O8A H8AB 0.8500 . ?
O8A H8B 0.874(5) 4_565 ?
O8B H8B 0.8258 . ?
O8B H8B 0.8258 4_565 ?
O9 H9 0.8539 . ?
O10 C15 1.271(6) . ?
O11 C15 1.249(7) . ?
O12 H12 0.8400 . ?
O12 C18 1.44(2) . ?
O12A H12A 0.8400 . ?
O12A C18 1.31(3) . ?
O13 C9 1.251(4) . ?
O14 C11 1.253(6) . ?
O15 C11 1.276(6) . ?
O16A H16A 0.8400 . ?
O16A C14 1.381(7) . ?
O16B H16B 0.8400 . ?
O16B C13 1.367(12) . ?
O17A H17A 0.8400 . ?
O17A C8 1.38(2) . ?
O17B H17B 0.8400 . ?
O17B C8 1.38(2) . ?
O18A H18A 0.8400 . ?
O18A C4 1.385(8) . ?
O18B H18B 0.8400 . ?
O18B C3 1.346(8) . ?
C1 C2 1.508(9) . ?
C2 C3 1.396(6) 4_565 ?
C2 C3 1.396(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(7) . ?
C4 H4 0.9500 . ?
C4 C10 1.406(6) . ?
C5 C6 1.499(6) . ?
C6 C7 1.398(7) . ?
C6 C8 1.389(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(7) 3_866 ?
C9 C10 1.485(9) . ?
C11 C12 1.522(6) . ?
C12 C13 1.359(7) . ?
C12 C14 1.391(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.367(6) 3_765 ?
C14 H14 0.9500 . ?
C15 C16 1.490(7) . ?
C16 C17 1.352(8) . ?
C16 C18 1.381(7) 3_865 ?
C17 H17 0.9500 . ?
C17 C18 1.400(7) . ?

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
Tm1 Tm1 Tm2 60.720(4) 4_565 . ?
Tm3 Tm1 Tm1 59.817(4) . 4_565 ?
Tm3 Tm1 Tm2 61.232(8) . . ?
O4 Tm1 Tm1 122.80(8) . 4_565 ?
O4 Tm1 Tm2 72.46(8) . . ?
O4 Tm1 Tm3 122.38(8) . . ?
O4 Tm1 O5 84.00(12) . . ?
O4 Tm1 O6 84.19(11) . 4_565 ?
O4 Tm1 O9 152.65(12) . . ?
O4 Tm1 O11 84.82(14) . . ?
O4 Tm1 O13 96.99(13) . . ?
O4 Tm1 O14 74.61(11) . . ?
O4 Tm1 O15 127.98(11) . . ?
O4 Tm1 C11 100.94(14) . . ?
O5 Tm1 Tm1 38.82(8) . 4_565 ?
O5 Tm1 Tm2 35.47(9) . . ?
O5 Tm1 Tm3 77.76(10) . . ?
O5 Tm1 O14 137.93(13) . . ?
O5 Tm1 O15 139.59(11) . . ?
O5 Tm1 C11 148.41(14) . . ?
O6 Tm1 Tm1 77.10(6) 4_565 4_565 ?
O6 Tm1 Tm2 36.20(7) 4_565 . ?
O6 Tm1 Tm3 38.23(7) 4_565 . ?
O6 Tm1 O5 68.99(12) 4_565 . ?
O6 Tm1 O14 141.17(10) 4_565 . ?
O6 Tm1 O15 130.03(11) 4_565 . ?
O6 Tm1 C11 142.23(13) 4_565 . ?
O9 Tm1 Tm1 36.59(9) . 4_565 ?
O9 Tm1 Tm2 80.21(9) . . ?
O9 Tm1 Tm3 39.00(9) . . ?
O9 Tm1 O5 72.97(12) . . ?
O9 Tm1 O6 74.03(12) . 4_565 ?
O9 Tm1 O11 104.06(14) . . ?
O9 Tm1 O13 91.12(12) . . ?
O9 Tm1 O14 132.65(12) . . ?
O9 Tm1 O15 79.28(12) . . ?
O9 Tm1 C11 106.40(15) . . ?
O11 Tm1 Tm1 136.85(10) . 4_565 ?
O11 Tm1 Tm2 106.27(8) . . ?
O11 Tm1 Tm3 77.65(9) . . ?
O11 Tm1 O5 141.63(12) . . ?
O11 Tm1 O6 73.43(11) . 4_565 ?
O11 Tm1 O14 72.58(12) . . ?
O11 Tm1 O15 73.21(12) . . ?
O11 Tm1 C11 69.88(13) . . ?
O13 Tm1 Tm1 71.68(8) . 4_565 ?
O13 Tm1 Tm2 109.41(8) . . ?
O13 Tm1 Tm3 128.58(8) . . ?
O13 Tm1 O5 74.83(12) . . ?
O13 Tm1 O6 143.48(10) . 4_565 ?
O13 Tm1 O11 143.09(11) . . ?
O13 Tm1 O14 72.45(11) . . ?
O13 Tm1 O15 76.99(12) . . ?
O13 Tm1 C11 73.61(13) . . ?
O14 Tm1 Tm1 141.69(8) . 4_565 ?
O14 Tm1 Tm2 146.99(8) . . ?
O14 Tm1 Tm3 144.15(9) . . ?
O14 Tm1 C11 26.80(13) . . ?
O15 Tm1 Tm1 104.45(7) . 4_565 ?
O15 Tm1 Tm2 158.63(8) . . ?
O15 Tm1 Tm3 98.50(8) . . ?
O15 Tm1 O14 54.09(11) . . ?
O15 Tm1 C11 27.32(14) . . ?
C11 Tm1 Tm1 126.26(10) . 4_565 ?
C11 Tm1 Tm2 172.87(11) . . ?
C11 Tm1 Tm3 122.35(13) . . ?
Tm1 Tm2 Tm1 58.559(7) 4_565 . ?
Tm1 Tm2 Tm3 58.048(7) 4_565 . ?
Tm1 Tm2 Tm3 58.049(7) . . ?
O1 Tm2 Tm1 138.48(10) 1_655 4_565 ?
O1 Tm2 Tm1 107.80(8) 4_665 4_565 ?
O1 Tm2 Tm1 138.48(10) 4_665 . ?
O1 Tm2 Tm1 107.80(8) 1_655 . ?
O1 Tm2 Tm3 81.13(10) 1_655 . ?
O1 Tm2 Tm3 81.13(10) 4_665 . ?
O1 Tm2 O1 53.87(14) 1_655 4_665 ?
O1 Tm2 C1 27.03(7) 4_665 1_655 ?
O1 Tm2 C1 27.03(7) 1_655 1_655 ?
O2 Tm2 Tm1 138.54(10) . 4_565 ?
O2 Tm2 Tm1 138.54(10) . . ?
O2 Tm2 Tm3 158.13(15) . . ?
O2 Tm2 O1 79.40(16) . 4_665 ?
O2 Tm2 O1 79.40(16) . 1_655 ?
O2 Tm2 C1 80.5(2) . 1_655 ?
O3 Tm2 Tm1 68.64(8) . . ?
O3 Tm2 Tm1 119.21(8) 4_565 . ?
O3 Tm2 Tm1 119.21(8) . 4_565 ?
O3 Tm2 Tm1 68.64(8) 4_565 4_565 ?
O3 Tm2 Tm3 115.40(9) 4_565 . ?
O3 Tm2 Tm3 115.40(9) . . ?
O3 Tm2 O1 132.06(11) . 4_665 ?
O3 Tm2 O1 83.14(12) . 1_655 ?
O3 Tm2 O1 83.14(11) 4_565 4_665 ?
O3 Tm2 O1 132.07(11) 4_565 1_655 ?
O3 Tm2 O2 71.98(10) . . ?
O3 Tm2 O2 71.98(10) 4_565 . ?
O3 Tm2 O3 121.23(19) . 4_565 ?
O3 Tm2 O6 79.82(11) 4_565 . ?
O3 Tm2 O6 143.99(11) 4_565 4_565 ?
O3 Tm2 O6 144.00(11) . . ?
O3 Tm2 O6 79.82(11) . 4_565 ?
O3 Tm2 C1 108.94(10) 4_565 1_655 ?
O3 Tm2 C1 108.94(10) . 1_655 ?
O5 Tm2 Tm1 36.69(6) . . ?
O5 Tm2 Tm1 36.69(6) . 4_565 ?
O5 Tm2 Tm3 75.82(11) . . ?
O5 Tm2 O1 144.44(11) . 1_655 ?
O5 Tm2 O1 144.44(11) . 4_665 ?
O5 Tm2 O2 126.05(18) . . ?
O5 Tm2 O3 82.77(10) . 4_565 ?
O5 Tm2 O3 82.77(10) . . ?
O5 Tm2 O6 70.59(11) . . ?
O5 Tm2 O6 70.59(11) . 4_565 ?
O5 Tm2 C1 153.45(19) . 1_655 ?
O6 Tm2 Tm1 36.66(7) . 4_565 ?
O6 Tm2 Tm1 36.66(7) 4_565 . ?
O6 Tm2 Tm1 75.58(7) 4_565 4_565 ?
O6 Tm2 Tm1 75.59(7) . . ?
O6 Tm2 Tm3 35.60(7) 4_565 . ?
O6 Tm2 Tm3 35.60(7) . . ?
O6 Tm2 O1 104.56(12) . 1_655 ?
O6 Tm2 O1 74.87(11) . 4_665 ?
O6 Tm2 O1 74.87(11) 4_565 1_655 ?
O6 Tm2 O1 104.56(11) 4_565 4_665 ?
O6 Tm2 O2 143.69(8) 4_565 . ?
O6 Tm2 O2 143.69(8) . . ?
O6 Tm2 O6 68.89(14) 4_565 . ?
O6 Tm2 C1 87.71(14) . 1_655 ?
O6 Tm2 C1 87.70(14) 4_565 1_655 ?
C1 Tm2 Tm1 124.32(12) 1_655 4_565 ?
C1 Tm2 Tm1 124.32(12) 1_655 . ?
C1 Tm2 Tm3 77.63(15) 1_655 . ?
Tm1 Tm3 Tm1 60.365(8) 4_565 . ?
Tm1 Tm3 Tm2 60.720(7) 4_565 . ?
Tm1 Tm3 Tm2 60.720(7) . . ?
Tm1 Tm3 H8B 114.06(18) . 4_565 ?
Tm1 Tm3 H8B 114.1 4_565 . ?
Tm1 Tm3 H8B 135.8(2) 4_565 4_565 ?
Tm1 Tm3 H8B 135.8 . . ?
Tm2 Tm3 H8B 160.17(14) . 4_565 ?
Tm2 Tm3 H8B 160.2 . . ?
O6 Tm3 Tm1 38.74(7) . 4_565 ?
O6 Tm3 Tm1 77.81(7) 4_565 4_565 ?
O6 Tm3 Tm1 77.81(7) . . ?
O6 Tm3 Tm1 38.74(7) 4_565 . ?
O6 Tm3 Tm2 35.60(7) 4_565 . ?
O6 Tm3 Tm2 35.61(7) . . ?
O6 Tm3 O6 68.91(14) 4_565 . ?
O6 Tm3 O7 78.29(13) . . ?
O6 Tm3 O7 116.83(14) . 4_565 ?
O6 Tm3 O7 116.83(14) 4_565 . ?
O6 Tm3 O7 78.29(13) 4_565 4_565 ?
O6 Tm3 O8A 144.05(10) 4_565 . ?
O6 Tm3 O8A 144.05(10) . . ?
O6 Tm3 O8B 144.87(9) 4_565 . ?
O6 Tm3 O8B 144.87(9) . . ?
O6 Tm3 H8B 127.63(10) 4_565 4_565 ?
O6 Tm3 H8B 163.43(10) . 4_565 ?
O6 Tm3 H8B 127.6 . . ?
O6 Tm3 H8B 163.4 4_565 . ?
O6 Tm3 O9 73.11(11) 4_565 . ?
O6 Tm3 O9 73.11(11) . . ?
O6 Tm3 O10 137.58(13) 4_565 4_565 ?
O6 Tm3 O10 75.55(13) . 4_565 ?
O6 Tm3 O10 75.55(13) 4_565 . ?
O6 Tm3 O10 137.58(13) . . ?
O7 Tm3 Tm1 151.57(12) 4_565 4_565 ?
O7 Tm3 Tm1 107.34(10) 4_565 . ?
O7 Tm3 Tm1 151.57(12) . . ?
O7 Tm3 Tm1 107.34(10) . 4_565 ?
O7 Tm3 Tm2 90.85(12) 4_565 . ?
O7 Tm3 Tm2 90.85(12) . . ?
O7 Tm3 O7 70.6(2) . 4_565 ?
O7 Tm3 O8A 90.3(3) 4_565 . ?
O7 Tm3 O8A 90.3(3) . . ?
O7 Tm3 O8B 75.4(3) . . ?
O7 Tm3 O8B 75.4(3) 4_565 . ?
O7 Tm3 H8B 92.7 4_565 . ?
O7 Tm3 H8B 72.0 . . ?
O7 Tm3 H8B 72.0(3) 4_565 4_565 ?
O7 Tm3 H8B 92.7(2) . 4_565 ?
O7 Tm3 O9 143.47(10) . . ?
O7 Tm3 O9 143.47(10) 4_565 . ?
O7 Tm3 O10 76.18(14) 4_565 . ?
O7 Tm3 O10 140.42(14) 4_565 4_565 ?
O7 Tm3 O10 76.18(14) . 4_565 ?
O7 Tm3 O10 140.42(14) . . ?
O8A Tm3 Tm1 118.2(2) . . ?
O8A Tm3 Tm2 178.6(3) . . ?
O8B Tm3 Tm1 132.5(2) . . ?
O8B Tm3 Tm2 163.1(3) . . ?
O8B Tm3 H8B 19.6 . . ?
O8B Tm3 O9 117.9(3) . . ?
O8B Tm3 O10 75.84(16) . . ?
O9 Tm3 Tm1 37.51(6) . . ?
O9 Tm3 Tm1 37.51(6) . 4_565 ?
O9 Tm3 Tm2 78.96(10) . . ?
O9 Tm3 O8A 99.7(3) . . ?
O9 Tm3 H8B 108.7(3) . 4_565 ?
O9 Tm3 H8B 108.7 . . ?
O10 Tm3 Tm1 59.91(10) 4_565 4_565 ?
O10 Tm3 Tm1 59.90(11) . . ?
O10 Tm3 Tm1 112.11(9) . 4_565 ?
O10 Tm3 Tm1 112.11(9) 4_565 . ?
O10 Tm3 Tm2 110.90(11) 4_565 . ?
O10 Tm3 Tm2 110.90(11) . . ?
O10 Tm3 O8A 68.62(14) 4_565 . ?
O10 Tm3 O8A 68.62(14) . . ?
O10 Tm3 H8B 56.2 4_565 . ?
O10 Tm3 H8B 56.20(17) . 4_565 ?
O10 Tm3 H8B 88.9 . . ?
O10 Tm3 H8B 88.89(17) 4_565 4_565 ?
O10 Tm3 O9 75.05(10) . . ?
O10 Tm3 O9 75.05(10) 4_565 . ?
O10 Tm3 O10 121.63(18) 4_565 . ?
C1 O1 Tm2 92.0(3) . 1_455 ?
Tm2 O2 H2 113.2 . . ?
C5 O3 Tm2 137.7(3) . . ?
C5 O4 Tm1 134.7(3) . . ?
Tm1 O5 Tm1 102.37(16) 4_565 . ?
Tm1 O5 H5 103.3 4_565 . ?
Tm1 O5 H5 118.2 . . ?
Tm1 O5 H5 118.25(10) 4_565 4_565 ?
Tm1 O5 H5 103.34(9) . 4_565 ?
Tm2 O5 Tm1 107.84(12) . . ?
Tm2 O5 Tm1 107.84(12) . 4_565 ?
Tm2 O5 H5 115.76(11) . 4_565 ?
Tm2 O5 H5 115.8 . . ?
H5 O5 H5 17.9 . 4_565 ?
Tm1 O6 H6 133.1 4_565 . ?
Tm2 O6 Tm1 107.14(12) . 4_565 ?
Tm2 O6 H6 106.8 . . ?
Tm3 O6 Tm1 103.03(11) . 4_565 ?
Tm3 O6 Tm2 108.80(11) . . ?
Tm3 O6 H6 95.7 . . ?
Tm3 O7 H7A 127.7 . . ?
Tm3 O7 H7B 127.7 . . ?
H7A O7 H7B 104.5 . . ?
Tm3 O8A H8AA 128.3 . . ?
Tm3 O8A H8AB 127.3 . . ?
Tm3 O8A H8B 78.9(9) . 4_565 ?
H8AA O8A H8AB 104.5 . . ?
Tm3 O8B H8B 88.11(11) . 4_565 ?
Tm3 O8B H8B 88.1 . . ?
Tm1 O9 Tm1 106.81(17) 4_565 . ?
Tm1 O9 Tm3 103.49(11) 4_565 . ?
Tm1 O9 Tm3 103.49(11) . . ?
Tm1 O9 H9 114.2 . . ?
Tm1 O9 H9 114.2 4_565 . ?
Tm3 O9 H9 113.5 . . ?
C15 O10 Tm3 136.1(4) . . ?
C15 O11 Tm1 117.1(3) . . ?
C18 O12 H12 109.5 . . ?
C18 O12A H12A 109.5 . . ?
C9 O13 Tm1 135.1(3) . . ?
C11 O14 Tm1 91.6(3) . . ?
C11 O15 Tm1 92.2(3) . . ?
C14 O16A H16A 109.5 . . ?
C13 O16B H16B 109.5 . . ?
C8 O17A H17A 109.5 . . ?
C8 O17B H17B 109.5 . . ?
C4 O18A H18A 109.5 . . ?
C3 O18B H18B 109.5 . . ?
O1 C1 Tm2 61.0(3) 4_565 1_455 ?
O1 C1 Tm2 61.0(3) . 1_455 ?
O1 C1 O1 121.2(6) . 4_565 ?
O1 C1 C2 119.4(3) 4_565 . ?
O1 C1 C2 119.4(3) . . ?
C2 C1 Tm2 169.9(5) . 1_455 ?
C3 C2 C1 119.9(3) . . ?
C3 C2 C1 119.9(3) 4_565 . ?
C3 C2 C3 120.2(7) 4_565 . ?
O18B C3 C2 124.5(6) . . ?
O18B C3 C4 115.6(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
O18A C4 C3 114.1(5) . . ?
O18A C4 C10 125.0(5) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C10 120.9(5) . . ?
C10 C4 H4 119.5 . . ?
O3 C5 O4 125.7(4) . . ?
O3 C5 C6 118.0(4) . . ?
O4 C5 C6 116.2(4) . . ?
C7 C6 C5 119.9(4) . . ?
C8 C6 C5 121.3(5) . . ?
C8 C6 C7 118.8(4) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 122.0(4) 3_866 . ?
C8 C7 H7 119.0 3_866 . ?
O17A C8 C6 122.7(11) . . ?
O17A C8 C7 116.4(11) . 3_866 ?
O17B C8 C6 122.5(13) . . ?
C7 C8 C6 119.2(5) 3_866 . ?
O13 C9 O13 125.8(6) 4_565 . ?
O13 C9 C10 117.1(3) . . ?
O13 C9 C10 117.1(3) 4_565 . ?
C4 C10 C4 118.2(6) . 4_565 ?
C4 C10 C9 120.8(3) . . ?
C4 C10 C9 120.7(3) 4_565 . ?
O14 C11 Tm1 61.6(2) . . ?
O14 C11 O15 121.9(4) . . ?
O14 C11 C12 119.0(4) . . ?
O15 C11 Tm1 60.4(2) . . ?
O15 C11 C12 119.0(5) . . ?
C12 C11 Tm1 174.2(4) . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 C14 119.7(4) . . ?
C14 C12 C11 120.0(5) . . ?
C12 C13 O16B 122.1(6) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(6) . 3_765 ?
C14 C13 O16B 117.1(6) 3_765 . ?
C14 C13 H13 119.6 3_765 . ?
O16A C14 C12 123.0(5) . . ?
C12 C14 H14 120.2 . . ?
C13 C14 O16A 117.5(6) 3_765 . ?
C13 C14 C12 119.5(5) 3_765 . ?
C13 C14 H14 120.2 3_765 . ?
O10 C15 C16 117.2(6) . . ?
O11 C15 O10 124.0(5) . . ?
O11 C15 C16 118.9(5) . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 C18 119.5(5) . 3_865 ?
C18 C16 C15 120.1(6) 3_865 . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(5) . . ?
C18 C17 H17 119.4 . . ?
O12A C18 C17 118.4(14) . . ?
C16 C18 O12 125.8(13) 3_865 . ?
C16 C18 C17 119.3(5) 3_865 . ?
C17 C18 O12 113.9(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tm1 O4 C5 O3 -12.5(8) . . . . ?
Tm1 O4 C5 C6 168.1(3) . . . . ?
Tm1 O11 C15 O10 -4.0(7) . . . . ?
Tm1 O11 C15 C16 177.7(3) . . . . ?
Tm1 O13 C9 O13 -9.9(12) . . . 4_565 ?
Tm1 O13 C9 C10 168.8(4) . . . . ?
Tm1 O14 C11 O15 3.4(5) . . . . ?
Tm1 O14 C11 C12 -173.5(4) . . . . ?
Tm1 O15 C11 O14 -3.4(5) . . . . ?
Tm1 O15 C11 C12 173.4(4) . . . . ?
Tm2 O1 C1 O1 -9.7(7) 1_455 . . 4_565 ?
Tm2 O1 C1 C2 168.4(6) 1_455 . . . ?
Tm2 O3 C5 O4 6.9(9) . . . . ?
Tm2 O3 C5 C6 -173.8(3) . . . . ?
Tm2 C1 C2 C3 88.7(6) 1_455 . . . ?
Tm2 C1 C2 C3 -88.7(6) 1_455 . . 4_565 ?
Tm3 O10 C15 O11 -56.0(7) . . . . ?
Tm3 O10 C15 C16 122.3(5) . . . . ?
O1 C1 C2 C3 -0.3(10) . . . . ?
O1 C1 C2 C3 177.8(6) 4_565 . . . ?
O1 C1 C2 C3 0.3(10) 4_565 . . 4_565 ?
O1 C1 C2 C3 -177.8(6) . . . 4_565 ?
O3 C5 C6 C7 -1.2(8) . . . . ?
O3 C5 C6 C8 177.5(5) . . . . ?
O4 C5 C6 C7 178.3(5) . . . . ?
O4 C5 C6 C8 -3.1(8) . . . . ?
O10 C15 C16 C17 -7.4(8) . . . . ?
O10 C15 C16 C18 175.0(5) . . . 3_865 ?
O11 C15 C16 C17 171.0(5) . . . . ?
O11 C15 C16 C18 -6.6(8) . . . 3_865 ?
O13 C9 C10 C4 177.6(6) . . . 4_565 ?
O13 C9 C10 C4 -3.5(10) 4_565 . . 4_565 ?
O13 C9 C10 C4 3.5(10) . . . . ?
O13 C9 C10 C4 -177.6(6) 4_565 . . . ?
O14 C11 C12 C13 -9.9(8) . . . . ?
O14 C11 C12 C14 171.3(5) . . . . ?
O15 C11 C12 C13 173.2(5) . . . . ?
O15 C11 C12 C14 -5.6(7) . . . . ?
O18A C4 C10 C4 -174.7(6) . . . 4_565 ?
O18A C4 C10 C9 -0.5(12) . . . . ?
O18B C3 C4 C10 176.0(8) . . . . ?
C1 C2 C3 O18B 4.0(12) . . . . ?
C1 C2 C3 C4 -178.1(6) . . . . ?
C2 C3 C4 O18A 177.3(7) . . . . ?
C2 C3 C4 C10 -2.0(10) . . . . ?
C3 C2 C3 O18B -178.5(6) 4_565 . . . ?
C3 C2 C3 C4 -0.7(12) 4_565 . . . ?
C3 C4 C10 C4 4.5(12) . . . 4_565 ?
C3 C4 C10 C9 178.8(6) . . . . ?
C5 C6 C7 C8 179.1(6) . . . 3_866 ?
C5 C6 C8 O17A 15.8(14) . . . . ?
C5 C6 C8 O17B -15.7(13) . . . . ?
C5 C6 C8 C7 -179.1(5) . . . 3_866 ?
C7 C6 C8 O17A -165.5(12) . . . . ?
C7 C6 C8 O17B 163.0(11) . . . . ?
C7 C6 C8 C7 -0.4(10) . . . 3_866 ?
C8 C6 C7 C8 0.4(10) . . . 3_866 ?
C11 C12 C13 O16B 4.9(11) . . . . ?
C11 C12 C13 C14 -177.0(5) . . . 3_765 ?
C11 C12 C14 O16A -3.3(9) . . . . ?
C11 C12 C14 C13 177.0(5) . . . 3_765 ?
C13 C12 C14 O16A 177.8(6) . . . . ?
C13 C12 C14 C13 -1.9(9) . . . 3_765 ?
C14 C12 C13 O16B -176.2(9) . . . . ?
C14 C12 C13 C14 1.9(9) . . . 3_765 ?
C15 C16 C17 C18 -178.3(5) . . . . ?
C16 C17 C18 O12 -168.5(12) . . . . ?
C16 C17 C18 O12A 165.4(11) . . . . ?
C16 C17 C18 C16 0.7(10) . . . 3_865 ?
C18 C16 C17 C18 -0.7(10) 3_865 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
