# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_cu_aro12_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2143352'
loop_
_audit_author_name
_audit_author_address
'Luciano Marchio'
;Universita degli studi di Parma
Italy
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2022-01-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H28 I4 O4'
_chemical_formula_sum            'C40 H28 I4 O4'
_chemical_formula_weight         1080.22
_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 0.0181 0.0091 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.8824(8)
_cell_length_b                   19.0447(11)
_cell_length_c                   15.1918(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.548(5)
_cell_angle_gamma                90
_cell_volume                     3685.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1262
_cell_measurement_temperature    200
_cell_measurement_theta_max      43.709
_cell_measurement_theta_min      4.178
_shelx_estimated_absorpt_T_max   0.347
_shelx_estimated_absorpt_T_min   0.196
_exptl_absorpt_coefficient_mu    26.874
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 42251 reflections, Rint = 0.2163
 (8267 with I > 3sig(I), Rint = 0.1373)
;
_exptl_absorpt_special_details   ?
_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    1.947
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1719
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2999
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        66.580
_diffrn_reflns_theta_max         66.580
_diffrn_reflns_theta_min         4.175
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker D8 venture PhotonII area detector'
_diffrn_measurement_method       'omega and theta scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microfocus
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1541
_reflns_number_total             2999
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2999
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.0990
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2351
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C17-C16
 1.35 with sigma of 0.02
 C18-C17 = C21-C20
 1.18 with sigma of 0.02
 C17-C16 = C20-C19
 1.46 with sigma of 0.02
 O2-C19 = O1-C16
 1.43 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C10 \\sim C8 \\sim C9 \\sim C13 \\sim C12 \\sim C11: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 1.7A
C17 \\sim C18: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C17 \\sim C18 \\sim C16: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
C19 \\sim C20 \\sim C21: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
3. Others
 Fixed Sof: H15A(0.5) H15B(0.5) H14A(0.5) H14B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C7(H7A,H7B), C15(H15A,H15B), C16(H16A,H16B), C14(H14A,H14B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C9(H9)
4.c Fitted hexagon refined as free rotating group:
 C10(C11,C12,C13,C8,C9)
;
_atom_sites_solution_hydrogens   geom
_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
I1 I 0.42140(9) 0.44569(6) 0.61477(10) 0.0877(5) Uani 1 1 d . . . . .
I2 I 0.47643(9) 0.68442(7) 0.88570(10) 0.0858(5) Uani 1 1 d . . . . .
O2 O 0.8782(8) 0.6611(5) 0.8401(7) 0.061(3) Uani 1 1 d D . . . .
C3 C 0.9424(13) 0.4184(9) 0.8945(14) 0.071(5) Uani 1 1 d . . . . .
H3 H 0.9904 0.3869 0.9275 0.086 Uiso 1 1 calc R . . . .
C21 C 0.6325(11) 0.6969(9) 0.8877(13) 0.071(4) Uani 1 1 d D U . . .
O1 O 0.8403(8) 0.4606(5) 0.6644(9) 0.064(3) Uani 1 1 d D . . . .
C4 C 0.8910(14) 0.4627(9) 0.9423(16) 0.083(6) Uani 1 1 d . . . . .
H4 H 0.9015 0.4628 1.0055 0.100 Uiso 1 1 calc R . . . .
C2 C 0.9329(11) 0.4137(8) 0.8020(14) 0.065(5) Uani 1 1 d . . . . .
C6 C 0.8020(13) 0.5091(8) 0.7976(13) 0.067(4) Uani 1 1 d . . . . .
C19 C 0.8340(12) 0.7142(9) 0.8887(13) 0.078(4) Uani 1 1 d D U . . .
H19A H 0.8483 0.7604 0.8629 0.094 Uiso 1 1 calc R . . . .
H19B H 0.8705 0.7135 0.9508 0.094 Uiso 1 1 calc R . . . .
C18 C 0.5801(13) 0.4269(8) 0.6128(14) 0.080(4) Uani 1 1 d D U . . .
C1 C 0.8603(12) 0.4610(8) 0.7564(14) 0.066(5) Uani 1 1 d . . . . .
C7 C 0.7324(11) 0.5639(9) 0.7549(15) 0.083(6) Uani 1 1 d . . . . .
H7A H 0.6992 0.5877 0.8015 0.100 Uiso 1 1 calc R . . . .
H7B H 0.6758 0.5409 0.7137 0.100 Uiso 1 1 calc R . . . .
C15 C 1.0000 0.3696(12) 0.7500 0.083(8) Uani 1 2 d S T P . .
H15A H 0.9540 0.3390 0.7083 0.099 Uiso 0.5 1 calc R . . . .
H15B H 1.0460 0.3390 0.7917 0.099 Uiso 0.5 1 calc R . . . .
C5 C 0.8220(15) 0.5077(9) 0.8923(15) 0.079(6) Uani 1 1 d . . . . .
H5 H 0.7850 0.5403 0.9234 0.095 Uiso 1 1 calc R . . . .
C10 C 0.8099(8) 0.6719(6) 0.5652(5) 0.075(3) Uani 1 1 d . U . . .
H10 H 0.7945 0.6744 0.5021 0.090 Uiso 1 1 calc R . . . .
C11 C 0.8828(8) 0.7176(5) 0.6111(7) 0.066(3) Uani 1 1 d G U . . .
H11 H 0.9172 0.7513 0.5795 0.079 Uiso 1 1 calc R . . . .
C12 C 0.9054(7) 0.7140(4) 0.7034(7) 0.058(3) Uani 1 1 d G U . . .
C13 C 0.8550(7) 0.6647(5) 0.7497(5) 0.054(3) Uani 1 1 d G U . . .
C8 C 0.7821(7) 0.6190(4) 0.7037(7) 0.058(3) Uani 1 1 d G U . . .
C9 C 0.7595(7) 0.6226(5) 0.6115(7) 0.066(3) Uani 1 1 d G U . . .
H9 H 0.7097 0.5914 0.5800 0.079 Uiso 1 1 calc R . . . .
C16 C 0.7797(12) 0.4017(8) 0.6257(14) 0.088(4) Uani 1 1 d D U . . .
H16A H 0.7998 0.3917 0.5665 0.105 Uiso 1 1 calc R . . . .
H16B H 0.7978 0.3599 0.6636 0.105 Uiso 1 1 calc R . . . .
C17 C 0.6715(12) 0.4121(8) 0.6158(14) 0.080(4) Uani 1 1 d D U . . .
C14 C 1.0000 0.7607(10) 0.7500 0.067(7) Uani 1 2 d S T P . .
H14A H 0.9748 0.7912 0.7951 0.081 Uiso 0.5 1 calc R . . . .
H14B H 1.0252 0.7912 0.7049 0.081 Uiso 0.5 1 calc R . . . .
C20 C 0.7213(10) 0.7088(9) 0.8904(13) 0.072(4) Uani 1 1 d 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
I1 C18 2.080(17) . ?
I2 C21 2.021(13) . ?
O2 C19 1.420(14) . ?
O2 C13 1.364(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.35(3) . ?
C3 C2 1.40(2) . ?
C21 C20 1.161(15) . ?
O1 C1 1.38(2) . ?
O1 C16 1.440(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(3) . ?
C2 C1 1.40(2) . ?
C2 C15 1.51(2) . ?
C6 C1 1.39(2) . ?
C6 C7 1.46(2) . ?
C6 C5 1.42(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.460(15) . ?
C18 C17 1.205(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.505(19) . ?
C15 C2 1.51(2) 2_756 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C5 H5 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C10 C9 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 C14 1.588(13) . ?
C13 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.394(13) . ?
C14 C12 1.588(15) 2_756 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?

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
C13 O2 C19 116.3(12) . . ?
C4 C3 H3 116.3 . . ?
C4 C3 C2 127(2) . . ?
C2 C3 H3 116.3 . . ?
C20 C21 I2 175.4(16) . . ?
C1 O1 C16 115.2(12) . . ?
C3 C4 H4 122.6 . . ?
C3 C4 C5 115(2) . . ?
C5 C4 H4 122.6 . . ?
C3 C2 C1 114.0(16) . . ?
C3 C2 C15 126.3(14) . . ?
C1 C2 C15 119.4(17) . . ?
C1 C6 C7 127.3(19) . . ?
C1 C6 C5 114.5(17) . . ?
C5 C6 C7 117.9(16) . . ?
O2 C19 H19A 108.3 . . ?
O2 C19 H19B 108.3 . . ?
O2 C19 C20 115.8(14) . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C17 C18 I1 175.3(17) . . ?
O1 C1 C2 120.3(15) . . ?
O1 C1 C6 115.2(16) . . ?
C6 C1 C2 124.4(19) . . ?
C6 C7 H7A 108.2 . . ?
C6 C7 H7B 108.2 . . ?
C6 C7 C8 116.6(12) . . ?
H7A C7 H7B 107.3 . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
C2 C15 C2 112(2) . 2_756 ?
C2 C15 H15A 109.1 2_756 . ?
C2 C15 H15A 109.1 . . ?
C2 C15 H15B 109.1 . . ?
C2 C15 H15B 109.1 2_756 . ?
H15A C15 H15B 107.9 . . ?
C4 C5 C6 124.9(19) . . ?
C4 C5 H5 117.5 . . ?
C6 C5 H5 117.5 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C14 117.0(7) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C14 122.5(7) . . ?
O2 C13 C12 119.6(7) . . ?
O2 C13 C8 120.4(7) . . ?
C12 C13 C8 120.0 . . ?
C13 C8 C7 119.0(10) . . ?
C13 C8 C9 120.0 . . ?
C9 C8 C7 120.9(10) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
O1 C16 H16A 108.8 . . ?
O1 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 O1 113.9(14) . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C18 C17 C16 173(2) . . ?
C12 C14 C12 111.9(16) . 2_756 ?
C12 C14 H14A 109.2 . . ?
C12 C14 H14A 109.2 2_756 . ?
C12 C14 H14B 109.2 2_756 . ?
C12 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C21 C20 C19 172.2(19) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_cu_aro12_0m_4       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.919 Why?
RESPONSE: The data collection strategy was defined in order to cover 
the sphere of the reciprocal space at 0.82 Angstrom of resolution. 
Since the crystal were affected by significant non-merohedral twinning, 
the data reduction was perfomed by using TWINABS using two major 
components. Nevertheless, several reflections were omitted during the 
refinement stage.
;
_vrf_PLAT881_cu_aro12_0m_4       
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ... Please Do !
RESPONSE: According to the absorprion procedure for a non-merohedral 
crystal, by taking into account two major components, 
the Rint is 0.1373 for 8267 reflections with I > 3sig(I)
;
_vrf_PLAT911_cu_aro12_0m_4       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.595 265 Report
RESPONSE: The data collection strategy was defined in order to cover 
the sphere of the reciprocal space at 0.82 Angstrom of resolution. 
Since the crystal were affected by significant non-merohedral twinning, 
the data reduction was perfomed by using TWINABS using two major 
components. Nevertheless, several reflections were omitted during the 
refinement stage.
;
####################################################################### 
# 
# 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_4-DABCO_aro12dabcothvac_0m
_database_code_depnum_ccdc_archive 'CCDC 2143354'
loop_
_audit_author_name
_audit_author_address
'Luciano Marchio'
;Universita degli studi di Parma
Italy
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H28 I4 O4, 2(C6 H12 N2), C4 H8 O'
_chemical_formula_sum            'C56 H60 I4 N4 O5'
_chemical_formula_weight         1376.68
_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'
I I -0.4742 1.8119 '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'

_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      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   12.9348(2)
_cell_length_b                   22.8426(4)
_cell_length_c                   39.6053(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11702.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8639
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.644
_cell_measurement_theta_min      2.378
_shelx_estimated_absorpt_T_max   0.736
_shelx_estimated_absorpt_T_min   0.682
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0896 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.8570.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5408
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            17013
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.727
_diffrn_reflns_theta_min         2.378
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 venture PhotonII area detector'
_diffrn_measurement_method       'omega and theta scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   microfocus
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2362
_reflns_number_total             2779
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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         0.508
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.067
_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/[σ²(Fo²)+(0.0208P)²+56.2392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0601
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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,H,H,H,H,H) groups
2. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H7A(0.5) H7B(0.5) O2(0.25) C15(0.25) C16(0.25)
 C17(0.25) C18(0.25) H15A(0.25) H15B(0.25) H16A(0.25) H16B(0.25) H17A(0.25)
 H17B(0.25) H18A(0.25) H18B(0.25)
3.a Free rotating group:
 O2(C15,C16,C17,C18,H15A,H15B,H16A,H16B,H17A,H17B,H18A,H18B)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C9(H9A,H9B), C13(H13A,H13B), C14(H14A,H14B),
 C12(H12A,H12B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4)
;
_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
I1 I 0.41835(2) 0.56840(2) 0.28913(2) 0.04348(9) Uani 1 1 d . . . . .
O1 O 0.78160(14) 0.46716(9) 0.32177(4) 0.0325(4) Uani 1 1 d . . . . .
N1 N 0.21992(19) 0.60970(11) 0.28456(7) 0.0437(7) Uani 1 1 d . . . . .
C1 C 0.8873(2) 0.45845(13) 0.32630(7) 0.0315(6) Uani 1 1 d . . . . .
C2 C 0.9374(2) 0.41610(13) 0.30684(7) 0.0325(6) Uani 1 1 d . . . . .
C6 C 0.9370(2) 0.49089(13) 0.35112(7) 0.0325(6) Uani 1 1 d . . . . .
C8 C 0.8750 0.3750 0.28481(10) 0.0386(10) Uani 1 2 d S T P . .
H8A H 0.8280 0.3979 0.2702 0.046 Uiso 0.5 1 calc R . . . .
H8B H 0.9220 0.3521 0.2702 0.046 Uiso 0.5 1 calc R . . . .
C7 C 0.8750 0.52882(19) 0.3750 0.0380(10) Uani 1 2 d S T P . .
H7A H 0.9223 0.5542 0.3881 0.046 Uiso 0.5 1 calc R . . . .
H7B H 0.8277 0.5542 0.3619 0.046 Uiso 0.5 1 calc R . . . .
C10 C 0.6542(2) 0.52502(15) 0.29523(8) 0.0422(8) Uani 1 1 d . . . . .
C3 C 1.0432(2) 0.41000(15) 0.31115(8) 0.0418(7) Uani 1 1 d . . . . .
H3 H 1.0801 0.3823 0.2979 0.050 Uiso 1 1 calc R . . . .
C11 C 0.5670(3) 0.53921(15) 0.29299(8) 0.0442(8) Uani 1 1 d . . . . .
C5 C 1.0432(2) 0.48287(14) 0.35474(8) 0.0404(7) Uani 1 1 d . . . . .
H5 H 1.0798 0.5046 0.3714 0.048 Uiso 1 1 calc R . . . .
C4 C 1.0957(2) 0.44397(15) 0.33458(8) 0.0445(8) Uani 1 1 d . . . . .
H4 H 1.1686 0.4403 0.3367 0.053 Uiso 1 1 calc R . . . .
C9 C 0.7642(2) 0.51209(16) 0.29722(8) 0.0445(8) Uani 1 1 d . . . . .
H9A H 0.7896 0.4990 0.2749 0.053 Uiso 1 1 calc R . . . .
H9B H 0.8027 0.5479 0.3037 0.053 Uiso 1 1 calc R . . . .
C13 C 0.1813(2) 0.61402(16) 0.31946(9) 0.0494(8) Uani 1 1 d . . . . .
H13A H 0.2252 0.6414 0.3325 0.059 Uiso 1 1 calc R . . . .
H13B H 0.1849 0.5751 0.3304 0.059 Uiso 1 1 calc R . . . .
C14 C 0.2083(2) 0.66688(16) 0.26845(10) 0.0543(9) Uani 1 1 d . . . . .
H14A H 0.2379 0.6656 0.2454 0.065 Uiso 1 1 calc R . . . .
H14B H 0.2462 0.6968 0.2816 0.065 Uiso 1 1 calc R . . . .
C12 C 0.1577(3) 0.56646(15) 0.26652(10) 0.0522(9) Uani 1 1 d . . . . .
H12A H 0.1683 0.5273 0.2766 0.063 Uiso 1 1 calc R . . . .
H12B H 0.1797 0.5647 0.2426 0.063 Uiso 1 1 calc R . . . .
O2 O 1.3571(16) 0.3600(9) 0.4216(4) 0.172(9) Uiso 0.25 1 d . . . A -1
C15 C 1.3170(19) 0.4178(9) 0.4158(5) 0.171(13) Uiso 0.25 1 d G . . A -1
C16 C 1.374(3) 0.4414(9) 0.3846(6) 0.147(11) Uiso 0.25 1 d G . . A -1
C17 C 1.395(3) 0.3849(13) 0.3646(3) 0.195(17) Uiso 0.25 1 d G . . A -1
C18 C 1.4171(15) 0.3411(9) 0.3931(5) 0.103(7) Uiso 0.25 1 d G . . A -1
H15A H 1.2332 0.4148 0.4113 0.155 Uiso 0.25 1 d G . . A -1
H15B H 1.3298 0.4440 0.4385 0.155 Uiso 0.25 1 d G . . A -1
H16A H 1.3280 0.4735 0.3705 0.155 Uiso 0.25 1 d G . . A -1
H16B H 1.4467 0.4622 0.3920 0.155 Uiso 0.25 1 d G . . A -1
H17A H 1.3259 0.3717 0.3504 0.155 Uiso 0.25 1 d G . . A -1
H17B H 1.4593 0.3889 0.3468 0.155 Uiso 0.25 1 d G . . A -1
H18A H 1.4995 0.3412 0.4000 0.155 Uiso 0.25 1 d G . . A -1
H18B H 1.3947 0.2961 0.3868 0.155 Uiso 0.25 1 d G . . A -1


_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
I1 C11 2.041(3) . ?
O1 C1 1.393(3) . ?
O1 C9 1.432(3) . ?
N1 C13 1.473(4) . ?
N1 C14 1.461(4) . ?
N1 C12 1.461(4) . ?
C1 C2 1.396(4) . ?
C1 C6 1.389(4) . ?
C2 C8 1.515(4) . ?
C2 C3 1.386(4) . ?
C6 C7 1.513(4) . ?
C6 C5 1.393(4) . ?
C8 C2 1.515(4) 2_655 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 C6 1.513(4) 3_655 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C10 C11 1.176(4) . ?
C10 C9 1.456(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.374(5) . ?
C4 H4 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C13 C13 1.540(6) 14_455 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C12 1.549(4) 14_455 ?
C12 C14 1.549(4) 14_455 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O2 C15 1.4364 . ?
O2 C18 1.4365 . ?
C15 C16 1.5338 . ?
C15 H15A 1.1004 . ?
C15 H15B 1.0954 . ?
C16 C17 1.5381 . ?
C16 H16A 1.0950 . ?
C16 H16B 1.0971 . ?
C17 C18 1.5338 . ?
C17 H17A 1.0974 . ?
C17 H17B 1.0949 . ?
C18 H18A 1.1002 . ?
C18 H18B 1.0959 . ?

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
C1 O1 C9 110.1(2) . . ?
C14 N1 C13 108.3(3) . . ?
C12 N1 C13 108.5(3) . . ?
C12 N1 C14 109.5(3) . . ?
O1 C1 C2 118.9(3) . . ?
C6 C1 O1 118.0(3) . . ?
C6 C1 C2 123.0(3) . . ?
C1 C2 C8 120.0(2) . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 C8 122.3(3) . . ?
C1 C6 C7 120.1(2) . . ?
C1 C6 C5 117.4(3) . . ?
C5 C6 C7 122.3(2) . . ?
C2 C8 C2 109.6(3) 2_655 . ?
C2 C8 H8A 109.7 . . ?
C2 C8 H8A 109.7 2_655 . ?
C2 C8 H8B 109.7 . . ?
C2 C8 H8B 109.7 2_655 . ?
H8A C8 H8B 108.2 . . ?
C6 C7 C6 110.1(3) 3_655 . ?
C6 C7 H7A 109.6 3_655 . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 3_655 . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C11 C10 C9 175.5(4) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C10 C11 I1 176.9(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
O1 C9 C10 109.6(3) . . ?
O1 C9 H9A 109.7 . . ?
O1 C9 H9B 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N1 C13 C13 110.03(16) . 14_455 ?
N1 C13 H13A 109.7 . . ?
N1 C13 H13B 109.7 . . ?
C13 C13 H13A 109.7 14_455 . ?
C13 C13 H13B 109.7 14_455 . ?
H13A C13 H13B 108.2 . . ?
N1 C14 H14A 109.7 . . ?
N1 C14 H14B 109.7 . . ?
N1 C14 C12 109.9(3) . 14_455 ?
H14A C14 H14B 108.2 . . ?
C12 C14 H14A 109.7 14_455 . ?
C12 C14 H14B 109.7 14_455 . ?
N1 C12 C14 110.1(3) . 14_455 ?
N1 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
C14 C12 H12A 109.6 14_455 . ?
C14 C12 H12B 109.6 14_455 . ?
H12A C12 H12B 108.2 . . ?
C15 O2 C18 110.2 . . ?
O2 C15 C16 106.2 . . ?
O2 C15 H15A 109.0 . . ?
O2 C15 H15B 108.4 . . ?
C16 C15 H15A 111.3 . . ?
C16 C15 H15B 113.4 . . ?
H15A C15 H15B 108.4 . . ?
C15 C16 C17 101.8 . . ?
C15 C16 H16A 112.8 . . ?
C15 C16 H16B 110.5 . . ?
C17 C16 H16A 113.4 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 H17A 110.4 . . ?
C16 C17 H17B 113.4 . . ?
C18 C17 C16 101.7 . . ?
C18 C17 H17A 110.4 . . ?
C18 C17 H17B 112.8 . . ?
H17A C17 H17B 108.1 . . ?
O2 C18 C17 106.3 . . ?
O2 C18 H18A 108.9 . . ?
O2 C18 H18B 108.4 . . ?
C17 C18 H18A 111.3 . . ?
C17 C18 H18B 113.4 . . ?
H18A C18 H18B 108.4 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4-4THF_aro12thf_0m
_database_code_depnum_ccdc_archive 'CCDC 2143353'
loop_
_audit_author_name
_audit_author_address
'Luciano Marchio'
;Universita degli studi di Parma
Italy
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT431_4-4THF_aro12thf_0m  
;
PROBLEM: Short Inter HL..A Contact I1 ..O1S . 2.89 Ang.
RESPONSE: The calixarene moiety acts as Halogen bond donor
towards four THF molecules, implying a short distance between
Iodine (XB donor) and the oxygen of THF (XB acceptor).
;
# end Validation Reply Form


_audit_creation_date             2018-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H28 I4 O4, 4(C4 H8 O)'
_chemical_formula_sum            'C56 H60 I4 O8'
_chemical_formula_weight         1368.64
_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'
I I -0.4742 1.8119 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2357(16)
_cell_length_b                   15.3241(18)
_cell_length_c                   15.3955(19)
_cell_angle_alpha                112.406(2)
_cell_angle_beta                 101.238(2)
_cell_angle_gamma                99.482(2)
_cell_volume                     2731.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    200
_cell_measurement_theta_max      26.340
_cell_measurement_theta_min      2.299
_shelx_estimated_absorpt_T_max   0.707
_shelx_estimated_absorpt_T_min   0.561
_exptl_absorpt_coefficient_mu    2.333
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1074 before and 0.0441 after correction. The Ratio of minimum to maximum transmission is 0.7269. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_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    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.816
_diffrn_reflns_theta_min         1.490
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEXII CCD'
_diffrn_measurement_method       'theta & omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9066
_reflns_number_total             11670
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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         1.760
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         11670
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.051
_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)+(0.0382P)²+4.0417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1002
_refine_special_details          
;
Two of the four thf molecules of crystallization were 
found disordered in two positions.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O4S-C16S = O4S-C13S
 1.42 with sigma of 0.02
 C14S-C13S = C15S-C14S = C16S-C15S
 1.5 with sigma of 0.02
 C16T-C15T = C15T-C14T = C14T-C13T
 1.5 with sigma of 0.02
 O4T-C13T = O4T-C16T
 1.42 with sigma of 0.02
 O2T-C8T = O2T-C5T
 1.42 with sigma of 0.02
 C6T-C5T = C7T-C6T = C8T-C7T
 1.5 with sigma of 0.02
 O2S-C5S = O2S-C8S
 1.42 with sigma of 0.02
 C6S-C5S = C7S-C6S = C8S-C7S
 1.5 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O4S, C13S, C16S, C14S, H13A, H13B, C15S, H16A, H16B, H15A, H15B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4T, C16T, C13T, H16C, H16D, C15T, C14T, H13C, H13D, H15C, H15D, H14E, H14F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7T, O2T, C8T, C5T, H8TA, H8TB, C6T, H5TA, H5TB, H7TA, H7TB, H6TA, H6TB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O4T)=Sof(C16T)=Sof(H16C)=Sof(H16D)=Sof(C14T)=Sof(H14E)=Sof(H14F)=
 Sof(C15T)=Sof(H15C)=Sof(H15D)=Sof(C13T)=Sof(H13C)=Sof(H13D)=1-FVAR(1)
 Sof(O4S)=Sof(C14S)=Sof(H14C)=Sof(H14D)=Sof(C13S)=Sof(H13A)=Sof(H13B)=
 Sof(C15S)=Sof(H15A)=Sof(H15B)=Sof(C16S)=Sof(H16A)=Sof(H16B)=FVAR(1)
 Sof(O2T)=Sof(C6T)=Sof(H6TA)=Sof(H6TB)=Sof(C7T)=Sof(H7TA)=Sof(H7TB)=Sof(C8T)=
 Sof(H8TA)=Sof(H8TB)=Sof(C5T)=Sof(H5TA)=Sof(H5TB)=1-FVAR(2)
 Sof(O2S)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(C7S)=Sof(H7SA)=Sof(H7SB)=Sof(C8S)=
 Sof(H8SA)=Sof(H8SB)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C21(H21A,H21B), C28(H28A,H28B), C29(H29A,H29B), C32(H32A,H32B),
 C14(H14A,H14B), C38(H38A,H38B), C35(H35A,H35B), C12S(H12A,H12B), C9S(H9SA,
 H9SB), C11S(H11A,H11B), C2S(H2SA,H2SB), C1S(H1SA,H1SB), C4S(H4SA,H4SB),
 C10S(H10A,H10B), C3S(H3SA,H3SB), C14S(H14C,H14D), C13S(H13A,H13B), C15S(H15A,
 H15B), C6S(H6SA,H6SB), C7S(H7SA,H7SB), C16S(H16A,H16B), C8S(H8SA,H8SB),
 C5S(H5SA,H5SB), C16T(H16C,H16D), C14T(H14E,H14F), C15T(H15C,H15D), C13T(H13C,
 H13D), C6T(H6TA,H6TB), C7T(H7TA,H7TB), C8T(H8TA,H8TB), C5T(H5TA,H5TB)
5.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C5(H5), C3(H3), C25(H25), C9(H9), C18(H18), C16(H16),
 C17(H17), C10(H10), C11(H11), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_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
I1 I 0.95564(2) 0.48868(2) 0.64451(2) 0.04869(9) Uani 1 1 d . . . . .
I3 I 0.45604(2) 0.76166(2) -0.11056(2) 0.05018(9) Uani 1 1 d . . . . .
I2 I 0.04933(2) 0.70422(3) 0.12262(2) 0.05905(10) Uani 1 1 d . . . . .
I4 I 1.08299(3) 0.98352(3) 0.86888(3) 0.07919(14) Uani 1 1 d . . . . .
O1 O 0.68045(19) 0.60050(18) 0.42338(18) 0.0318(5) Uani 1 1 d . . . . .
O2 O 0.4168(2) 0.72704(18) 0.36958(18) 0.0343(6) Uani 1 1 d . . . . .
O4 O 0.77475(19) 0.91349(19) 0.55225(19) 0.0349(6) Uani 1 1 d . . . . .
O3 O 0.6708(2) 0.7967(2) 0.24437(18) 0.0371(6) Uani 1 1 d . . . . .
O3S O 0.3022(3) 0.7447(3) -0.2742(3) 0.0655(9) Uani 1 1 d . . . . .
C1 C 0.6406(3) 0.6531(3) 0.4984(3) 0.0281(7) Uani 1 1 d . . . . .
O1S O 1.1385(3) 0.5032(3) 0.7921(3) 0.0787(11) Uani 1 1 d . . . . .
C2 C 0.7129(3) 0.7313(3) 0.5802(3) 0.0311(8) Uani 1 1 d . . . . .
C13 C 0.4392(3) 0.6540(3) 0.2950(2) 0.0312(8) Uani 1 1 d . . . . .
C22 C 0.8637(3) 0.8884(3) 0.4247(3) 0.0293(8) Uani 1 1 d . . . . .
C27 C 0.8367(3) 0.8638(3) 0.4981(2) 0.0289(7) Uani 1 1 d . . . . .
C6 C 0.5301(3) 0.6327(3) 0.4874(3) 0.0304(8) Uani 1 1 d . . . . .
C19 C 0.7081(3) 0.9565(3) 0.3775(3) 0.0338(8) Uani 1 1 d . . . . .
C8 C 0.4526(3) 0.5692(3) 0.3035(3) 0.0337(8) Uani 1 1 d . . . . .
C12 C 0.4538(3) 0.6718(3) 0.2149(3) 0.0355(9) Uani 1 1 d . . . . .
C26 C 0.8639(3) 0.7861(3) 0.5135(3) 0.0318(8) Uani 1 1 d . . . . .
C7 C 0.4495(3) 0.5539(3) 0.3948(3) 0.0344(8) Uani 1 1 d . . . . .
H7A H 0.3770 0.5517 0.4032 0.041 Uiso 1 1 calc R . . . .
H7B H 0.4631 0.4897 0.3854 0.041 Uiso 1 1 calc R . . . .
C15 C 0.5242(3) 0.8589(3) 0.2869(3) 0.0362(9) Uani 1 1 d . . . . .
C30 C 0.7681(3) 0.5018(3) 0.4881(3) 0.0375(9) Uani 1 1 d . . . . .
C20 C 0.6344(3) 0.8723(3) 0.3022(3) 0.0326(8) Uani 1 1 d . . . . .
C21 C 0.8277(3) 0.9675(3) 0.4013(3) 0.0355(8) Uani 1 1 d . . . . .
H21A H 0.8519 0.9690 0.3448 0.043 Uiso 1 1 calc R . . . .
H21B H 0.8638 1.0314 0.4580 0.043 Uiso 1 1 calc R . . . .
C23 C 0.9246(3) 0.8367(3) 0.3723(3) 0.0383(9) Uani 1 1 d . . . . .
H23 H 0.9452 0.8532 0.3236 0.046 Uiso 1 1 calc R . . . .
C28 C 0.8314(3) 0.7561(3) 0.5894(3) 0.0343(8) Uani 1 1 d . . . . .
H28A H 0.8577 0.6984 0.5864 0.041 Uiso 1 1 calc R . . . .
H28B H 0.8684 0.8100 0.6551 0.041 Uiso 1 1 calc R . . . .
C24 C 0.9563(3) 0.7613(3) 0.3888(3) 0.0433(10) Uani 1 1 d . . . . .
H24 H 0.9993 0.7273 0.3527 0.052 Uiso 1 1 calc R . . . .
C5 C 0.4951(3) 0.6888(3) 0.5641(3) 0.0389(9) Uani 1 1 d . . . . .
H5 H 0.4210 0.6746 0.5593 0.047 Uiso 1 1 calc R . . . .
C3 C 0.6741(3) 0.7862(3) 0.6547(3) 0.0413(9) Uani 1 1 d . . . . .
H3 H 0.7225 0.8391 0.7115 0.050 Uiso 1 1 calc R . . . .
C29 C 0.6826(3) 0.5039(3) 0.4128(3) 0.0411(9) Uani 1 1 d . . . . .
H29A H 0.6913 0.4663 0.3476 0.049 Uiso 1 1 calc R . . . .
H29B H 0.6130 0.4708 0.4154 0.049 Uiso 1 1 calc R . . . .
C31 C 0.8356(3) 0.4952(3) 0.5466(3) 0.0397(9) Uani 1 1 d . . . . .
C25 C 0.9246(3) 0.7361(3) 0.4587(3) 0.0383(9) Uani 1 1 d . . . . .
H25 H 0.9450 0.6834 0.4692 0.046 Uiso 1 1 calc R . . . .
C33 C 0.2303(3) 0.7110(3) 0.2971(3) 0.0443(10) Uani 1 1 d . . . . .
C9 C 0.4726(3) 0.4977(3) 0.2258(3) 0.0447(10) Uani 1 1 d . . . . .
H9 H 0.4796 0.4382 0.2289 0.054 Uiso 1 1 calc R . . . .
C32 C 0.3090(3) 0.7059(3) 0.3754(3) 0.0431(10) Uani 1 1 d . . . . .
H32A H 0.3056 0.7528 0.4394 0.052 Uiso 1 1 calc R . . . .
H32B H 0.2898 0.6394 0.3726 0.052 Uiso 1 1 calc R . . . .
C18 C 0.6685(3) 1.0302(3) 0.4338(3) 0.0434(10) Uani 1 1 d . . . . .
H18 H 0.7170 1.0884 0.4844 0.052 Uiso 1 1 calc R . . . .
C14 C 0.4445(3) 0.7658(3) 0.2085(3) 0.0412(10) Uani 1 1 d . . . . .
H14A H 0.3718 0.7725 0.2106 0.049 Uiso 1 1 calc R . . . .
H14B H 0.4515 0.7603 0.1439 0.049 Uiso 1 1 calc R . . . .
C34 C 0.1630(3) 0.7107(3) 0.2335(3) 0.0453(10) Uani 1 1 d . . . . .
C16 C 0.4893(3) 0.9354(4) 0.3466(3) 0.0485(11) Uani 1 1 d . . . . .
H16 H 0.4148 0.9280 0.3376 0.058 Uiso 1 1 calc R . . . .
C38 C 0.8306(4) 1.0086(3) 0.6291(3) 0.0455(10) Uani 1 1 d . . . . .
H38A H 0.7783 1.0407 0.6577 0.055 Uiso 1 1 calc R . . . .
H38B H 0.8659 1.0490 0.6008 0.055 Uiso 1 1 calc R . . . .
C39 C 0.9116(4) 1.0053(3) 0.7075(3) 0.0449(10) Uani 1 1 d . . . . .
C36 C 0.6307(4) 0.7962(3) 0.0832(3) 0.0465(10) Uani 1 1 d . . . . .
C35 C 0.7130(3) 0.8137(4) 0.1718(3) 0.0494(11) Uani 1 1 d . . . . .
H35A H 0.7606 0.7706 0.1529 0.059 Uiso 1 1 calc R . . . .
H35B H 0.7568 0.8823 0.2009 0.059 Uiso 1 1 calc R . . . .
C17 C 0.5591(4) 1.0205(3) 0.4174(3) 0.0483(11) Uani 1 1 d . . . . .
H17 H 0.5333 1.0725 0.4551 0.058 Uiso 1 1 calc R . . . .
C37 C 0.5664(4) 0.7822(3) 0.0110(3) 0.0477(10) Uani 1 1 d . . . . .
C10 C 0.4825(3) 0.5113(4) 0.1439(3) 0.0519(11) Uani 1 1 d . . . . .
H10 H 0.4946 0.4609 0.0908 0.062 Uiso 1 1 calc R . . . .
C11 C 0.4747(3) 0.5974(4) 0.1393(3) 0.0487(11) Uani 1 1 d . . . . .
H11 H 0.4838 0.6067 0.0835 0.058 Uiso 1 1 calc R . . . .
C40 C 0.9771(4) 1.0012(3) 0.7698(3) 0.0502(11) Uani 1 1 d . . . . .
C4 C 0.5658(3) 0.7652(3) 0.6480(3) 0.0461(10) Uani 1 1 d . . . . .
H4 H 0.5405 0.8027 0.7001 0.055 Uiso 1 1 calc R . . . .
O2S O -0.1024(13) 0.6991(12) -0.0409(10) 0.135(6) Uani 0.634(13) 1 d D . P A 1
C12S C 0.1986(4) 0.7110(4) -0.2681(4) 0.0692(15) Uani 1 1 d . . . . .
H12A H 0.1940 0.7464 -0.2007 0.083 Uiso 1 1 calc R . . . .
H12B H 0.1831 0.6403 -0.2845 0.083 Uiso 1 1 calc R . . . .
C9S C 0.2983(4) 0.8239(5) -0.3004(5) 0.0735(16) Uani 1 1 d . . . . .
H9SA H 0.3507 0.8301 -0.3371 0.088 Uiso 1 1 calc R . . . .
H9SB H 0.3146 0.8861 -0.2412 0.088 Uiso 1 1 calc R . . . .
C11S C 0.1209(4) 0.7288(4) -0.3378(5) 0.0714(15) Uani 1 1 d . . . . .
H11A H 0.0675 0.7570 -0.3074 0.086 Uiso 1 1 calc R . . . .
H11B H 0.0833 0.6674 -0.3971 0.086 Uiso 1 1 calc R . . . .
C2S C 1.2440(5) 0.4540(5) 0.8940(5) 0.0793(18) Uani 1 1 d . . . . .
H2SA H 1.2000 0.3908 0.8854 0.095 Uiso 1 1 calc R . . . .
H2SB H 1.3201 0.4595 0.9215 0.095 Uiso 1 1 calc R . . . .
O4S O 1.2246(13) 0.983(2) 1.0225(19) 0.127(8) Uani 0.42(2) 1 d D U P B 1
C1S C 1.2261(4) 0.4636(5) 0.7997(4) 0.0760(16) Uani 1 1 d . . . . .
H1SA H 1.2901 0.5074 0.7997 0.091 Uiso 1 1 calc R . . . .
H1SB H 1.2110 0.3989 0.7440 0.091 Uiso 1 1 calc R . . . .
C4S C 1.1325(6) 0.5579(5) 0.8886(4) 0.0848(19) Uani 1 1 d . . . . .
H4SA H 1.0594 0.5381 0.8933 0.102 Uiso 1 1 calc R . . . .
H4SB H 1.1504 0.6287 0.9052 0.102 Uiso 1 1 calc R . . . .
C10S C 0.1885(4) 0.8009(5) -0.3625(6) 0.087(2) Uani 1 1 d . . . . .
H10A H 0.1855 0.7715 -0.4327 0.105 Uiso 1 1 calc R . . . .
H10B H 0.1631 0.8608 -0.3479 0.105 Uiso 1 1 calc R . . . .
C3S C 1.2100(6) 0.5371(6) 0.9565(5) 0.104(3) Uani 1 1 d . . . . .
H3SA H 1.2720 0.5948 0.9956 0.125 Uiso 1 1 calc R . . . .
H3SB H 1.1761 0.5197 1.0017 0.125 Uiso 1 1 calc R . . . .
C14S C 1.3794(19) 0.979(3) 1.097(2) 0.115(10) Uani 0.42(2) 1 d D U P B 1
H14C H 1.4286 1.0441 1.1415 0.138 Uiso 0.42(2) 1 calc R . P B 1
H14D H 1.4228 0.9313 1.0819 0.138 Uiso 0.42(2) 1 calc R . P B 1
C13S C 1.3271(17) 0.982(3) 1.0058(18) 0.104(8) Uani 0.42(2) 1 d D U P B 1
H13A H 1.3606 1.0426 1.0011 0.125 Uiso 0.42(2) 1 calc R U P B 1
H13B H 1.3244 0.9240 0.9471 0.125 Uiso 0.42(2) 1 calc R U P B 1
C15S C 1.3032(14) 0.9513(14) 1.1481(11) 0.071(5) Uani 0.42(2) 1 d D U P B 1
H15A H 1.2992 0.8847 1.1439 0.085 Uiso 0.42(2) 1 calc R U P B 1
H15B H 1.3215 0.9988 1.2175 0.085 Uiso 0.42(2) 1 calc R U P B 1
C6S C -0.1389(8) 0.7395(12) -0.1679(11) 0.093(4) Uani 0.634(13) 1 d D . P A 1
H6SA H -0.1247 0.7106 -0.2323 0.111 Uiso 0.634(13) 1 calc R . P A 1
H6SB H -0.1456 0.8065 -0.1551 0.111 Uiso 0.634(13) 1 calc R . P A 1
C7S C -0.2367(9) 0.6805(17) -0.1690(15) 0.131(8) Uani 0.634(13) 1 d D . P A 1
H7SA H -0.2723 0.6271 -0.2351 0.157 Uiso 0.634(13) 1 calc R . P A 1
H7SB H -0.2865 0.7209 -0.1490 0.157 Uiso 0.634(13) 1 calc R . P A 1
C16S C 1.2044(15) 0.956(3) 1.089(2) 0.118(10) Uani 0.42(2) 1 d D U P B 1
H16A H 1.1522 0.8911 1.0572 0.141 Uiso 0.42(2) 1 calc R U P B 1
H16B H 1.1727 1.0034 1.1317 0.141 Uiso 0.42(2) 1 calc R U P B 1
C8S C -0.2032(9) 0.6406(14) -0.0978(12) 0.127(8) Uani 0.634(13) 1 d D . P A 1
H8SA H -0.2529 0.6433 -0.0571 0.153 Uiso 0.634(13) 1 calc R . P A 1
H8SB H -0.2013 0.5718 -0.1321 0.153 Uiso 0.634(13) 1 calc R . P A 1
C5S C -0.0546(8) 0.7433(11) -0.0941(10) 0.118(6) Uani 0.634(13) 1 d D . P A 1
H5SA H -0.0141 0.8120 -0.0505 0.142 Uiso 0.634(13) 1 calc R . P A 1
H5SB H -0.0052 0.7072 -0.1231 0.142 Uiso 0.634(13) 1 calc R . P A 1
O4T O 1.2378(10) 0.9281(9) 0.9817(8) 0.092(5) Uani 0.58(2) 1 d D U P B 2
C16T C 1.1994(12) 0.8825(16) 1.0352(15) 0.112(6) Uani 0.58(2) 1 d D U P B 2
H16C H 1.1728 0.8109 0.9954 0.135 Uiso 0.58(2) 1 calc R U P B 2
H16D H 1.1406 0.9079 1.0579 0.135 Uiso 0.58(2) 1 calc R U P B 2
C14T C 1.3844(13) 0.9684(12) 1.1181(12) 0.078(4) Uani 0.58(2) 1 d D U P B 2
H14E H 1.4382 0.9321 1.1007 0.093 Uiso 0.58(2) 1 calc R U P B 2
H14F H 1.4159 1.0247 1.1831 0.093 Uiso 0.58(2) 1 calc R U P B 2
C15T C 1.2862(13) 0.905(2) 1.1138(18) 0.144(9) Uani 0.58(2) 1 d D U P B 2
H15C H 1.3011 0.8429 1.1116 0.173 Uiso 0.58(2) 1 calc R U P B 2
H15D H 1.2667 0.9368 1.1750 0.173 Uiso 0.58(2) 1 calc R U P B 2
C13T C 1.3390(11) 0.9989(15) 1.0415(14) 0.099(6) Uani 0.58(2) 1 d D U P B 2
H13C H 1.3282 1.0651 1.0721 0.119 Uiso 0.58(2) 1 calc R U P B 2
H13D H 1.3881 1.0005 1.0008 0.119 Uiso 0.58(2) 1 calc R U P B 2
O2T O -0.109(2) 0.6707(17) -0.0407(14) 0.095(7) Uani 0.366(13) 1 d D U P A 2
C6T C -0.1911(19) 0.6536(14) -0.1951(11) 0.079(6) Uani 0.366(13) 1 d D U P A 2
H6TA H -0.2627 0.6170 -0.2418 0.095 Uiso 0.366(13) 1 calc R U P A 2
H6TB H -0.1403 0.6615 -0.2327 0.095 Uiso 0.366(13) 1 calc R U P A 2
C7T C -0.195(3) 0.7517(16) -0.1241(11) 0.106(9) Uani 0.366(13) 1 d D U P A 2
H7TA H -0.1425 0.8058 -0.1247 0.127 Uiso 0.366(13) 1 calc R U P A 2
H7TB H -0.2670 0.7620 -0.1368 0.127 Uiso 0.366(13) 1 calc R U P A 2
C8T C -0.164(3) 0.7407(19) -0.0328(12) 0.131(11) Uani 0.366(13) 1 d D U P A 2
H8TA H -0.1193 0.8042 0.0200 0.157 Uiso 0.366(13) 1 calc R U P A 2
H8TB H -0.2294 0.7227 -0.0143 0.157 Uiso 0.366(13) 1 calc R U P A 2
C5T C -0.156(2) 0.5998(15) -0.1376(12) 0.112(9) Uani 0.366(13) 1 d D U P A 2
H5TA H -0.2180 0.5512 -0.1410 0.135 Uiso 0.366(13) 1 calc R U P A 2
H5TB H -0.1040 0.5652 -0.1630 0.135 Uiso 0.366(13) 1 calc R U P A 2


_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
I1 C31 2.010(4) . ?
I3 C37 2.017(4) . ?
I2 C34 2.002(4) . ?
I4 C40 1.994(5) . ?
O1 C1 1.389(4) . ?
O1 C29 1.433(5) . ?
O2 C13 1.387(4) . ?
O2 C32 1.437(5) . ?
O4 C27 1.392(4) . ?
O4 C38 1.435(5) . ?
O3 C20 1.390(5) . ?
O3 C35 1.430(5) . ?
O3S C12S 1.417(6) . ?
O3S C9S 1.423(6) . ?
C1 C2 1.392(5) . ?
C1 C6 1.407(5) . ?
O1S C1S 1.399(7) . ?
O1S C4S 1.427(7) . ?
C2 C28 1.516(5) . ?
C2 C3 1.388(5) . ?
C13 C8 1.390(5) . ?
C13 C12 1.402(5) . ?
C22 C27 1.409(5) . ?
C22 C21 1.511(5) . ?
C22 C23 1.380(5) . ?
C27 C26 1.387(5) . ?
C6 C7 1.517(5) . ?
C6 C5 1.385(5) . ?
C19 C20 1.402(5) . ?
C19 C21 1.520(5) . ?
C19 C18 1.387(6) . ?
C8 C7 1.517(5) . ?
C8 C9 1.387(6) . ?
C12 C14 1.504(6) . ?
C12 C11 1.396(6) . ?
C26 C28 1.517(5) . ?
C26 C25 1.386(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C15 C20 1.398(5) . ?
C15 C14 1.517(6) . ?
C15 C16 1.398(6) . ?
C30 C29 1.468(5) . ?
C30 C31 1.185(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C24 1.384(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C25 1.387(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.389(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C25 H25 0.9500 . ?
C33 C32 1.467(6) . ?
C33 C34 1.187(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.393(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C17 1.368(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.473(6) . ?
C39 C40 1.189(6) . ?
C36 C35 1.472(6) . ?
C36 C37 1.181(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C17 H17 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.367(7) . ?
C11 H11 0.9500 . ?
C4 H4 0.9500 . ?
O2S C8S 1.379(15) . ?
O2S C5S 1.420(16) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C12S C11S 1.472(7) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.478(7) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C11S C10S 1.514(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C1S 1.491(8) . ?
C2S C3S 1.474(9) . ?
O4S C13S 1.430(17) . ?
O4S C16S 1.295(15) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C3S 1.481(8) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C14S H14C 0.9900 . ?
C14S H14D 0.9900 . ?
C14S C13S 1.459(16) . ?
C14S C15S 1.499(17) . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C15S H15A 0.9900 . ?
C15S H15B 0.9900 . ?
C15S C16S 1.471(15) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S C7S 1.445(13) . ?
C6S C5S 1.405(12) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.477(12) . ?
C16S H16A 0.9900 . ?
C16S H16B 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
O4T C16T 1.381(12) . ?
O4T C13T 1.449(14) . ?
C16T H16C 0.9900 . ?
C16T H16D 0.9900 . ?
C16T C15T 1.384(14) . ?
C14T H14E 0.9900 . ?
C14T H14F 0.9900 . ?
C14T C15T 1.463(15) . ?
C14T C13T 1.486(13) . ?
C15T H15C 0.9900 . ?
C15T H15D 0.9900 . ?
C13T H13C 0.9900 . ?
C13T H13D 0.9900 . ?
O2T C8T 1.375(18) . ?
O2T C5T 1.404(18) . ?
C6T H6TA 0.9900 . ?
C6T H6TB 0.9900 . ?
C6T C7T 1.499(17) . ?
C6T C5T 1.483(17) . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C7T C8T 1.466(17) . ?
C8T H8TA 0.9900 . ?
C8T H8TB 0.9900 . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?

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
C1 O1 C29 115.3(3) . . ?
C13 O2 C32 114.9(3) . . ?
C27 O4 C38 115.4(3) . . ?
C20 O3 C35 115.2(3) . . ?
C12S O3S C9S 106.0(4) . . ?
O1 C1 C2 117.5(3) . . ?
O1 C1 C6 120.5(3) . . ?
C2 C1 C6 121.8(3) . . ?
C1S O1S C4S 108.1(4) . . ?
C1 C2 C28 121.7(3) . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C28 120.1(3) . . ?
O2 C13 C8 120.3(3) . . ?
O2 C13 C12 117.5(3) . . ?
C8 C13 C12 122.1(4) . . ?
C27 C22 C21 122.6(3) . . ?
C23 C22 C27 117.7(3) . . ?
C23 C22 C21 119.6(3) . . ?
O4 C27 C22 119.7(3) . . ?
C26 C27 O4 118.5(3) . . ?
C26 C27 C22 121.7(3) . . ?
C1 C6 C7 122.4(3) . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C7 119.7(3) . . ?
C20 C19 C21 122.4(3) . . ?
C18 C19 C20 117.9(4) . . ?
C18 C19 C21 119.7(4) . . ?
C13 C8 C7 122.7(3) . . ?
C9 C8 C13 117.8(4) . . ?
C9 C8 C7 119.5(4) . . ?
C13 C12 C14 121.8(4) . . ?
C11 C12 C13 117.2(4) . . ?
C11 C12 C14 120.9(4) . . ?
C27 C26 C28 122.2(3) . . ?
C25 C26 C27 118.3(3) . . ?
C25 C26 C28 119.5(3) . . ?
C6 C7 C8 113.7(3) . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C20 C15 C14 122.0(4) . . ?
C16 C15 C20 117.4(4) . . ?
C16 C15 C14 120.6(4) . . ?
C31 C30 C29 176.8(4) . . ?
O3 C20 C19 119.6(3) . . ?
O3 C20 C15 118.3(3) . . ?
C15 C20 C19 121.9(4) . . ?
C22 C21 C19 115.4(3) . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C19 C21 H21A 108.4 . . ?
C19 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.7(4) . . ?
C24 C23 H23 119.1 . . ?
C2 C28 C26 116.5(3) . . ?
C2 C28 H28A 108.2 . . ?
C2 C28 H28B 108.2 . . ?
C26 C28 H28A 108.2 . . ?
C26 C28 H28B 108.2 . . ?
H28A C28 H28B 107.3 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.1(4) . . ?
C25 C24 H24 120.4 . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.5(4) . . ?
C4 C5 H5 119.3 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
O1 C29 C30 113.8(3) . . ?
O1 C29 H29A 108.8 . . ?
O1 C29 H29B 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C30 C31 I1 177.1(4) . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C34 C33 C32 176.4(5) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(4) . . ?
C10 C9 H9 119.4 . . ?
O2 C32 C33 113.7(3) . . ?
O2 C32 H32A 108.8 . . ?
O2 C32 H32B 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C17 121.3(4) . . ?
C17 C18 H18 119.3 . . ?
C12 C14 C15 116.7(3) . . ?
C12 C14 H14A 108.1 . . ?
C12 C14 H14B 108.1 . . ?
C15 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C33 C34 I2 177.5(4) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.0(4) . . ?
C17 C16 H16 119.0 . . ?
O4 C38 H38A 109.0 . . ?
O4 C38 H38B 109.0 . . ?
O4 C38 C39 113.0(3) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C40 C39 C38 179.0(5) . . ?
C37 C36 C35 178.5(5) . . ?
O3 C35 C36 113.8(3) . . ?
O3 C35 H35A 108.8 . . ?
O3 C35 H35B 108.8 . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 H17 120.4 . . ?
C36 C37 I3 178.6(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C39 C40 I4 175.7(4) . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C8S O2S C5S 109.3(10) . . ?
O3S C12S H12A 110.0 . . ?
O3S C12S H12B 110.0 . . ?
O3S C12S C11S 108.3(4) . . ?
H12A C12S H12B 108.4 . . ?
C11S C12S H12A 110.0 . . ?
C11S C12S H12B 110.0 . . ?
O3S C9S H9SA 110.5 . . ?
O3S C9S H9SB 110.5 . . ?
O3S C9S C10S 106.1(4) . . ?
H9SA C9S H9SB 108.7 . . ?
C10S C9S H9SA 110.5 . . ?
C10S C9S H9SB 110.5 . . ?
C12S C11S H11A 111.0 . . ?
C12S C11S H11B 111.0 . . ?
C12S C11S C10S 104.0(4) . . ?
H11A C11S H11B 109.0 . . ?
C10S C11S H11A 111.0 . . ?
C10S C11S H11B 111.0 . . ?
H2SA C2S H2SB 109.2 . . ?
C1S C2S H2SA 111.3 . . ?
C1S C2S H2SB 111.3 . . ?
C3S C2S H2SA 111.3 . . ?
C3S C2S H2SB 111.3 . . ?
C3S C2S C1S 102.5(5) . . ?
C16S O4S C13S 117.3(16) . . ?
O1S C1S C2S 106.6(5) . . ?
O1S C1S H1SA 110.4 . . ?
O1S C1S H1SB 110.4 . . ?
C2S C1S H1SA 110.4 . . ?
C2S C1S H1SB 110.4 . . ?
H1SA C1S H1SB 108.6 . . ?
O1S C4S H4SA 110.3 . . ?
O1S C4S H4SB 110.3 . . ?
O1S C4S C3S 107.2(5) . . ?
H4SA C4S H4SB 108.5 . . ?
C3S C4S H4SA 110.3 . . ?
C3S C4S H4SB 110.3 . . ?
C9S C10S C11S 105.6(5) . . ?
C9S C10S H10A 110.6 . . ?
C9S C10S H10B 110.6 . . ?
C11S C10S H10A 110.6 . . ?
C11S C10S H10B 110.6 . . ?
H10A C10S H10B 108.8 . . ?
C2S C3S C4S 105.7(5) . . ?
C2S C3S H3SA 110.6 . . ?
C2S C3S H3SB 110.6 . . ?
C4S C3S H3SA 110.6 . . ?
C4S C3S H3SB 110.6 . . ?
H3SA C3S H3SB 108.7 . . ?
H14C C14S H14D 107.7 . . ?
C13S C14S H14C 108.8 . . ?
C13S C14S H14D 108.8 . . ?
C13S C14S C15S 113.8(19) . . ?
C15S C14S H14C 108.8 . . ?
C15S C14S H14D 108.8 . . ?
O4S C13S C14S 97.0(18) . . ?
O4S C13S H13A 112.4 . . ?
O4S C13S H13B 112.4 . . ?
C14S C13S H13A 112.4 . . ?
C14S C13S H13B 112.4 . . ?
H13A C13S H13B 109.9 . . ?
C14S C15S H15A 112.0 . . ?
C14S C15S H15B 112.0 . . ?
H15A C15S H15B 109.7 . . ?
C16S C15S C14S 98.8(16) . . ?
C16S C15S H15A 112.0 . . ?
C16S C15S H15B 112.0 . . ?
H6SA C6S H6SB 108.3 . . ?
C7S C6S H6SA 109.9 . . ?
C7S C6S H6SB 109.9 . . ?
C5S C6S H6SA 109.9 . . ?
C5S C6S H6SB 109.9 . . ?
C5S C6S C7S 108.8(9) . . ?
C6S C7S H7SA 110.8 . . ?
C6S C7S H7SB 110.8 . . ?
C6S C7S C8S 104.8(9) . . ?
H7SA C7S H7SB 108.9 . . ?
C8S C7S H7SA 110.8 . . ?
C8S C7S H7SB 110.8 . . ?
O4S C16S C15S 110.2(15) . . ?
O4S C16S H16A 109.6 . . ?
O4S C16S H16B 109.6 . . ?
C15S C16S H16A 109.6 . . ?
C15S C16S H16B 109.6 . . ?
H16A C16S H16B 108.1 . . ?
O2S C8S C7S 105.5(11) . . ?
O2S C8S H8SA 110.6 . . ?
O2S C8S H8SB 110.6 . . ?
C7S C8S H8SA 110.6 . . ?
C7S C8S H8SB 110.6 . . ?
H8SA C8S H8SB 108.8 . . ?
O2S C5S H5SA 110.5 . . ?
O2S C5S H5SB 110.5 . . ?
C6S C5S O2S 106.1(9) . . ?
C6S C5S H5SA 110.5 . . ?
C6S C5S H5SB 110.5 . . ?
H5SA C5S H5SB 108.7 . . ?
C16T O4T C13T 109.1(10) . . ?
O4T C16T H16C 110.8 . . ?
O4T C16T H16D 110.8 . . ?
O4T C16T C15T 104.7(12) . . ?
H16C C16T H16D 108.9 . . ?
C15T C16T H16C 110.8 . . ?
C15T C16T H16D 110.8 . . ?
H14E C14T H14F 109.7 . . ?
C15T C14T H14E 112.0 . . ?
C15T C14T H14F 112.0 . . ?
C15T C14T C13T 98.6(12) . . ?
C13T C14T H14E 112.0 . . ?
C13T C14T H14F 112.0 . . ?
C16T C15T C14T 115.4(14) . . ?
C16T C15T H15C 108.4 . . ?
C16T C15T H15D 108.4 . . ?
C14T C15T H15C 108.4 . . ?
C14T C15T H15D 108.4 . . ?
H15C C15T H15D 107.5 . . ?
O4T C13T C14T 107.3(12) . . ?
O4T C13T H13C 110.3 . . ?
O4T C13T H13D 110.3 . . ?
C14T C13T H13C 110.3 . . ?
C14T C13T H13D 110.3 . . ?
H13C C13T H13D 108.5 . . ?
C8T O2T C5T 103.4(18) . . ?
H6TA C6T H6TB 108.5 . . ?
C7T C6T H6TA 110.2 . . ?
C7T C6T H6TB 110.2 . . ?
C5T C6T H6TA 110.2 . . ?
C5T C6T H6TB 110.2 . . ?
C5T C6T C7T 107.5(15) . . ?
C6T C7T H7TA 111.9 . . ?
C6T C7T H7TB 111.9 . . ?
H7TA C7T H7TB 109.6 . . ?
C8T C7T C6T 99.2(15) . . ?
C8T C7T H7TA 111.9 . . ?
C8T C7T H7TB 111.9 . . ?
O2T C8T C7T 112.5(18) . . ?
O2T C8T H8TA 109.1 . . ?
O2T C8T H8TB 109.1 . . ?
C7T C8T H8TA 109.1 . . ?
C7T C8T H8TB 109.1 . . ?
H8TA C8T H8TB 107.8 . . ?
O2T C5T C6T 106.0(17) . . ?
O2T C5T H5TA 110.5 . . ?
O2T C5T H5TB 110.5 . . ?
C6T C5T H5TA 110.5 . . ?
C6T C5T H5TB 110.5 . . ?
H5TA C5T H5TB 108.7 . . ?


_olex2_exptl_crystal_mounting_method cryoloop
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1-2HMTA_fbo09mbahxdc_0m
_database_code_depnum_ccdc_archive 'CCDC 2143355'
loop_
_audit_author_name
_audit_author_address
'Luciano Marchio'
;Universita degli studi di Parma
Italy
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_1-2HMTA_fbo09mbahxdc_0m 
;
PROBLEM: Check Calcd Resid. Dens. 1.57Ang From C311 3.55 eA-3
RESPONSE: The crystals were non-merohedrally twinned, with one 
dominant major component. 
Hence, the data reduction was performed by considering only one
component and by neglecting the minor ones.
Considering the presence of heavy atoms such as Iodine, the residual 
density may arise from the minor components having overlapping 
reflections with the major one.
The position of all of the high density residuals in the structure 
is not indicative of the presence of structural disorder.      
;
_vrf_PLAT910_1-2HMTA_fbo09mbahxdc_0m 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
RESPONSE: The data collection strategy was defined in order to 
collect the sphere of the reciprocal space. Some reflections at low 
theta values were inaccessible, and some were omitted during the 
refinement.   
;
# end Validation Reply Form

_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H28 I4 O4, 2(C H2 Cl2), 2(C6 H12 N4)'
_chemical_formula_sum            'C54 H56 Cl4 I4 N8 O4'
_chemical_formula_weight         1530.46
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1998(18)
_cell_length_b                   14.997(2)
_cell_length_c                   30.958(4)
_cell_angle_alpha                100.754(4)
_cell_angle_beta                 90.152(4)
_cell_angle_gamma                105.402(4)
_cell_volume                     5795.8(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9040
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.605
_cell_measurement_theta_min      2.873
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.701
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1492 before and 0.0844 after correction. The Ratio of minimum to maximum transmission is 0.7640. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_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    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            137466
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.771
_diffrn_reflns_theta_min         2.012
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 venture PhotonII area detector'
_diffrn_measurement_method       'omega and theta scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   microfocus
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16956
_reflns_number_total             22020
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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         3.585
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1343
_refine_ls_number_reflns         22020
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.078
_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)+(0.0757P)²+98.2766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1S-C1S = Cl2S-C1S = Cl6S-C3S = Cl5S-C3S
 1.7 with sigma of 0.02
 C4T-Cl7T
 1.7 with sigma of 0.02
 C4T-Cl8T
 1.7 with sigma of 0.02
 Cl7S-C4S = Cl8S-C4S
 1.7 with sigma of 0.02
 Cl5T-C3T = Cl6T-C3T
 1.7 with sigma of 0.02
 Cl3T-C2T = Cl4T-C2T
 1.7 with sigma of 0.02
 Cl3S-C2S = Cl4S-C2S
 1.7 with sigma of 0.02
 Cl5S-Cl6S
 2.8 with sigma of 0.04
 Cl7S-Cl8S
 2.8 with sigma of 0.04
 Cl6T-Cl5T
 2.8 with sigma of 0.04
 Cl3T-Cl4T
 2.8 with sigma of 0.04
 Cl3S-Cl4S
 2.8 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(Cl8S) = Uanis(C4S) = Uanis(Cl7S)
Uanis(Cl7T) = Uanis(C4T) = Uanis(Cl8T)
Uanis(Cl6S) = Uanis(C3S) = Uanis(Cl5S)
Uanis(Cl5T) = Uanis(Cl6T) = Uanis(C3T)
Uanis(Cl3S) = Uanis(C2S) = Uanis(Cl4S)
Uanis(Cl3T) = Uanis(C2T) = Uanis(Cl4T)
4. Others
 Sof(Cl5T)=Sof(C3T)=Sof(H3TA)=Sof(H3TB)=Sof(Cl6T)=1-FVAR(1)
 Sof(Cl5S)=Sof(Cl6S)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)=FVAR(1)
 Fixed Sof: Cl3S(0.6) Cl7T(0.5) Cl8T(0.5) Cl4S(0.6) C2S(0.6) H2SA(0.6)
 H2SB(0.6) C4T(0.5) H4TA(0.5) H4TB(0.5) Cl8S(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5)
 Cl7S(0.5) Cl3T(0.4) C2T(0.4) H2TA(0.4) H2TB(0.4) Cl4T(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C33(H33A,H33B), C281(H28C,H28D), C211(H21C,H21D), C381(H38C,
 H38D), C71(H71A,H71B), C23(H23A,H23B), C322(H32A,H32B), C142(H14A,H14B),
 C43(H43A,H43B), C72(H72A,H72B), C141(H14C,H14D), C382(H38A,H38B), C35(H35E,
 H35F), C53(H53A,H53B), C15(H15A,H15B), C321(H32C,H32D), C212(H21A,H21B),
 C282(H28A,H28B), C14(H14E,H14F), C25(H25A,H25B), C352(H35A,H35B), C351(H35C,
 H35D), C292(H29A,H29B), C65(H65A,H65B), C13(H13A,H13B), C45(H45A,H45B),
 C34(H34A,H34B), C291(H29C,H29D), C63(H63A,H63B), C16(H16A,H16B), C56(H56A,
 H56B), C36(H36A,H36B), C24(H24A,H24B), C46(H46A,H46B), C26(H26A,H26B),
 C54(H54A,H54B), C1S(H1SA,H1SB), C66(H66A,H66B), C042(H04A,H04B), C44(H44A,
 H44B), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4T(H4TA,H4TB), C3T(H3TA,H3TB),
 C4S(H4SA,H4SB), C2T(H2TA,H2TB)
5.b Aromatic/amide H refined with riding coordinates:
 C251(H251), C232(H232), C252(H252), C242(H242), C231(H231), C112(H112),
 C161(H161), C91(H91), C32(H32), C182(H182), C41(H41), C241(H241), C52(H52),
 C31(H31), C102(H102), C92(H92), C181(H181), C51(H51), C172(H172), C42(H42),
 C111(H111), C162(H162), C171(H171), C101(H101)
;
_atom_sites_solution_hydrogens   geom
_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
I42 I 0.49929(4) 0.47332(4) -0.14989(2) 0.02201(14) Uani 1 1 d . . . . .
I41 I 0.98873(5) 0.48018(4) 0.35077(2) 0.02201(14) Uani 1 1 d . . . . .
I22 I 0.99156(5) 0.48008(4) 0.14635(2) 0.02238(14) Uani 1 1 d . . . . .
I21 I 0.49512(5) 0.47515(4) 0.64510(2) 0.02236(14) Uani 1 1 d . . . . .
I32 I 0.34050(5) 0.73360(5) -0.10658(2) 0.03314(17) Uani 1 1 d . . . . .
I31 I 0.34422(5) 0.72017(5) 0.64962(2) 0.03444(18) Uani 1 1 d . . . . .
I11 I 1.30378(5) 0.73887(5) 0.39306(2) 0.03529(18) Uani 1 1 d . . . . .
I12 I 1.30014(5) 0.72957(5) 0.14875(2) 0.03379(17) Uani 1 1 d . . . . .
Cl1S Cl 1.3293(5) 0.9321(5) 0.6007(2) 0.127(2) Uani 1 1 d D . . . .
O22 O 0.7981(5) 0.6791(5) 0.0695(2) 0.0221(14) Uani 1 1 d . . . . .
O21 O 0.8117(5) 0.6777(5) 0.5685(2) 0.0229(14) Uani 1 1 d . . . . .
Cl5S Cl 1.0972(7) 0.9065(6) 0.2849(3) 0.0629(17) Uani 0.561(10) 1 d D . P A 1
O42 O 0.8118(5) 0.6802(5) -0.0368(2) 0.0226(14) Uani 1 1 d . . . . .
O12 O 1.0145(5) 0.6534(4) 0.0181(2) 0.0232(14) Uani 1 1 d . . . . .
O41 O 0.8032(5) 0.6855(5) 0.4628(2) 0.0221(14) Uani 1 1 d . . . . .
O31 O 0.5887(5) 0.6616(4) 0.5194(2) 0.0237(14) Uani 1 1 d . . . . .
O11 O 1.0142(5) 0.6504(4) 0.5050(2) 0.0247(15) Uani 1 1 d . . . . .
O32 O 0.5814(5) 0.6557(5) 0.0088(2) 0.0258(15) Uani 1 1 d . . . . .
Cl6S Cl 1.0851(5) 0.7328(5) 0.2329(2) 0.0629(17) Uani 0.561(10) 1 d D . P A 1
Cl2S Cl 1.4277(4) 0.8957(5) 0.5218(3) 0.148(3) Uani 1 1 d D . . . .
N25 N 1.1284(6) 0.4470(6) 0.2065(2) 0.0222(17) Uani 1 1 d . . . . .
N43 N 0.1914(6) 0.3400(6) 0.7356(3) 0.0223(17) Uani 1 1 d . . . . .
N13 N 0.3403(6) 0.4399(6) 0.7052(3) 0.0214(17) Uani 1 1 d . . . . .
Cl3S Cl 1.4325(10) 0.2580(8) 0.2667(3) 0.110(2) Uani 0.6 1 d D . P B 1
N23 N 0.3410(6) 0.4359(6) 0.7844(2) 0.0209(16) Uani 1 1 d . . . . .
N35 N 1.2119(6) 0.3438(6) 0.2364(3) 0.0249(18) Uani 1 1 d . . . . .
N15 N 1.1266(6) 0.4458(6) 0.2852(3) 0.0225(17) Uani 1 1 d . . . . .
C401 C 0.8802(8) 0.5143(6) 0.3926(3) 0.023(2) Uani 1 1 d . . . . .
C341 C 0.6235(8) 0.5128(7) 0.6099(3) 0.027(2) Uani 1 1 d . . . . .
N45 N 1.2907(6) 0.5154(6) 0.2529(3) 0.0293(19) Uani 1 1 d . . . . .
C262 C 0.9392(7) 0.7688(6) -0.0799(3) 0.0195(19) Uani 1 1 d . . . . .
C402 C 0.6276(8) 0.5120(7) -0.1073(3) 0.025(2) Uani 1 1 d . . . . .
C392 C 0.7036(7) 0.5408(7) -0.0828(3) 0.022(2) Uani 1 1 d . . . . .
N33 N 0.2235(7) 0.5119(6) 0.7530(3) 0.031(2) Uani 1 1 d . . . . .
Cl7T Cl 1.3138(8) 0.8693(7) 0.0295(4) 0.099(2) Uani 0.5 1 d D . P C 1
C331 C 0.7006(7) 0.5400(7) 0.5906(3) 0.025(2) Uani 1 1 d . . . . .
C332 C 0.8219(7) 0.5416(7) 0.0918(3) 0.023(2) Uani 1 1 d . . . . .
Cl8T Cl 1.4621(8) 1.0119(8) 0.0894(5) 0.099(2) Uani 0.5 1 d D . P C 1
C342 C 0.8825(8) 0.5136(7) 0.1101(3) 0.025(2) Uani 1 1 d . . . . .
C55 C 1.1527(7) 0.3550(7) 0.1991(3) 0.024(2) Uani 1 1 d . . . . .
H55A H 1.0861 0.3040 0.1936 0.028 Uiso 1 1 calc R . . . .
H55B H 1.1939 0.3491 0.1725 0.028 Uiso 1 1 calc R . . . .
N34 N 0.2835(7) 0.8038(6) 0.8175(3) 0.035(2) Uani 1 1 d . . . . .
C221 C 0.7309(8) 0.7784(7) 0.4221(3) 0.025(2) Uani 1 1 d . . . . .
N16 N 1.4020(7) 0.8122(6) 0.3178(3) 0.035(2) Uani 1 1 d . . . . .
C33 C 0.2560(7) 0.3489(6) 0.6974(3) 0.0214(19) Uani 1 1 d . . . . .
H33A H 0.2107 0.3453 0.6713 0.026 Uiso 1 1 calc R . . . .
H33B H 0.2886 0.2958 0.6913 0.026 Uiso 1 1 calc R . . . .
N36 N 1.5538(7) 0.7863(6) 0.2765(3) 0.032(2) Uani 1 1 d . . . . .
C222 C 0.7544(7) 0.7712(7) -0.0843(3) 0.022(2) Uani 1 1 d . . . . .
C272 C 0.8343(7) 0.7372(6) -0.0683(3) 0.0169(18) Uani 1 1 d . . . . .
C251 C 0.9255(8) 0.8344(7) 0.3860(3) 0.029(2) Uani 1 1 d . . . . .
H251 H 0.9919 0.8551 0.3740 0.035 Uiso 1 1 calc R . . . .
C81 C 0.9452(8) 0.7658(7) 0.6253(3) 0.026(2) Uani 1 1 d . . . . .
C232 C 0.7796(8) 0.8304(7) -0.1141(3) 0.028(2) Uani 1 1 d . . . . .
H232 H 0.7265 0.8540 -0.1249 0.033 Uiso 1 1 calc R . . . .
C271 C 0.8162(7) 0.7437(7) 0.4317(3) 0.022(2) Uani 1 1 d . . . . .
C252 C 0.9592(8) 0.8267(7) -0.1101(3) 0.026(2) Uani 1 1 d . . . . .
H252 H 1.0290 0.8477 -0.1189 0.031 Uiso 1 1 calc R . . . .
C192 C 0.6528(7) 0.8009(7) -0.0173(3) 0.022(2) Uani 1 1 d . . . . .
C202 C 0.6248(6) 0.7541(6) 0.0178(3) 0.0194(19) Uani 1 1 d . . . . .
C122 C 0.7274(8) 0.7738(7) 0.1265(3) 0.026(2) Uani 1 1 d . . . . .
C191 C 0.6475(7) 0.8079(7) 0.4933(3) 0.022(2) Uani 1 1 d . . . . .
C281 C 1.0101(7) 0.7494(7) 0.4334(3) 0.024(2) Uani 1 1 d . . . . .
H28C H 0.9942 0.6802 0.4309 0.029 Uiso 1 1 calc R . . . .
H28D H 1.0713 0.7698 0.4157 0.029 Uiso 1 1 calc R . . . .
C242 C 0.8782(9) 0.8557(7) -0.1282(3) 0.030(2) Uani 1 1 d . . . . .
H242 H 0.8927 0.8929 -0.1503 0.037 Uiso 1 1 calc R . . . .
C261 C 0.9144(7) 0.7747(6) 0.4158(3) 0.0212(19) Uani 1 1 d . . . . .
C211 C 0.6301(7) 0.7562(7) 0.4458(3) 0.026(2) Uani 1 1 d . . . . .
H21C H 0.6054 0.6874 0.4448 0.031 Uiso 1 1 calc R . . . .
H21D H 0.5751 0.7751 0.4309 0.031 Uiso 1 1 calc R . . . .
C381 C 0.7533(7) 0.5885(7) 0.4455(3) 0.024(2) Uani 1 1 d . . . . .
H38C H 0.6871 0.5832 0.4288 0.029 Uiso 1 1 calc R . . . .
H38D H 0.7352 0.5545 0.4701 0.029 Uiso 1 1 calc R . . . .
C61 C 1.0357(6) 0.7979(7) 0.4811(3) 0.0203(19) Uani 1 1 d . . . . .
N24 N 0.1189(7) 0.7766(7) 0.7747(3) 0.035(2) Uani 1 1 d . . . . .
C201 C 0.6314(6) 0.7608(6) 0.5284(3) 0.0182(18) Uani 1 1 d . . . . .
C231 C 0.7455(8) 0.8380(7) 0.3920(3) 0.028(2) Uani 1 1 d . . . . .
H231 H 0.6891 0.8609 0.3838 0.034 Uiso 1 1 calc R . . . .
C71 C 1.0290(7) 0.7392(7) 0.5964(3) 0.026(2) Uani 1 1 d . . . . .
H71A H 1.0073 0.6706 0.5841 0.031 Uiso 1 1 calc R . . . .
H71B H 1.0960 0.7536 0.6141 0.031 Uiso 1 1 calc R . . . .
C132 C 0.8122(8) 0.7395(7) 0.1104(3) 0.025(2) Uani 1 1 d . . . . .
C372 C 0.3828(8) 0.6799(8) -0.0557(4) 0.035(3) Uani 1 1 d . . . . .
C152 C 0.6414(7) 0.8014(7) 0.0615(3) 0.023(2) Uani 1 1 d . . . . .
C23 C 0.2574(7) 0.3468(7) 0.7745(3) 0.025(2) Uani 1 1 d . . . . .
H23A H 0.2897 0.2935 0.7699 0.030 Uiso 1 1 calc R . . . .
H23B H 0.2129 0.3414 0.8001 0.030 Uiso 1 1 calc R . . . .
C22 C 1.0324(6) 0.7998(6) 0.0697(3) 0.0171(18) Uani 1 1 d . . . . .
C322 C 0.7518(7) 0.5823(7) 0.0705(3) 0.026(2) Uani 1 1 d . . . . .
H32A H 0.7331 0.5466 0.0400 0.031 Uiso 1 1 calc R . . . .
H32B H 0.6861 0.5762 0.0864 0.031 Uiso 1 1 calc R . . . .
C391 C 0.8216(7) 0.5448(7) 0.4164(3) 0.025(2) Uani 1 1 d . . . . .
C142 C 0.6259(8) 0.7488(8) 0.0995(3) 0.029(2) Uani 1 1 d . . . . .
H14A H 0.5705 0.7662 0.1181 0.035 Uiso 1 1 calc R . . . .
H14B H 0.6032 0.6800 0.0880 0.035 Uiso 1 1 calc R . . . .
C62 C 1.0435(7) 0.7976(7) -0.0094(3) 0.022(2) Uani 1 1 d . . . . .
C302 C 1.1772(8) 0.6521(7) 0.0541(4) 0.031(2) Uani 1 1 d . . . . .
C112 C 0.7438(8) 0.8373(7) 0.1667(3) 0.029(2) Uani 1 1 d . . . . .
H112 H 0.6874 0.8604 0.1787 0.035 Uiso 1 1 calc R . . . .
C12 C 1.0307(6) 0.7515(6) 0.0264(3) 0.0196(19) Uani 1 1 d . . . . .
C161 C 0.6982(8) 0.9054(7) 0.5800(3) 0.027(2) Uani 1 1 d . . . . .
H161 H 0.7169 0.9389 0.6094 0.033 Uiso 1 1 calc R . . . .
C43 C 0.2911(8) 0.5137(8) 0.7909(3) 0.031(2) Uani 1 1 d . . . . .
H43A H 0.2486 0.5105 0.8171 0.037 Uiso 1 1 calc R . . . .
H43B H 0.3467 0.5743 0.7968 0.037 Uiso 1 1 calc R . . . .
C91 C 0.9719(9) 0.8285(8) 0.6648(4) 0.035(2) Uani 1 1 d . . . . .
H91 H 1.0433 0.8498 0.6757 0.042 Uiso 1 1 calc R . . . .
C131 C 0.8397(7) 0.7371(7) 0.6098(3) 0.024(2) Uani 1 1 d . . . . .
C72 C 1.0068(7) 0.7486(6) 0.1076(3) 0.0212(19) Uani 1 1 d . . . . .
H72A H 1.0685 0.7668 0.1288 0.025 Uiso 1 1 calc R . . . .
H72B H 0.9896 0.6797 0.0966 0.025 Uiso 1 1 calc R . . . .
C21 C 1.0451(7) 0.7941(7) 0.5589(3) 0.022(2) Uani 1 1 d . . . . .
N14 N 0.2839(7) 0.7861(7) 0.7377(3) 0.036(2) Uani 1 1 d . . . . .
C32 C 1.0520(7) 0.8970(6) 0.0766(3) 0.0201(19) Uani 1 1 d . . . . .
H32 H 1.0532 0.9310 0.1058 0.024 Uiso 1 1 calc R . . . .
C311 C 1.2317(8) 0.6827(8) 0.4431(4) 0.034(2) Uani 1 1 d . . . . .
C141 C 0.6533(7) 0.7541(8) 0.6098(3) 0.027(2) Uani 1 1 d . . . . .
H14C H 0.6060 0.7747 0.6319 0.033 Uiso 1 1 calc R . . . .
H14D H 0.6244 0.6856 0.5985 0.033 Uiso 1 1 calc R . . . .
C382 C 0.7988(7) 0.5831(7) -0.0539(3) 0.025(2) Uani 1 1 d . . . . .
H38A H 0.7952 0.5493 -0.0291 0.030 Uiso 1 1 calc R . . . .
H38B H 0.8608 0.5755 -0.0705 0.030 Uiso 1 1 calc R . . . .
C35 C 1.0699(7) 0.4556(7) 0.2466(3) 0.023(2) Uani 1 1 d . . . . .
H35E H 1.0549 0.5179 0.2523 0.028 Uiso 1 1 calc R . . . .
H35F H 1.0017 0.4066 0.2418 0.028 Uiso 1 1 calc R . . . .
C182 C 0.6914(7) 0.8987(7) -0.0072(3) 0.026(2) Uani 1 1 d . . . . .
H182 H 0.7086 0.9327 -0.0304 0.031 Uiso 1 1 calc R . . . .
C53 C 0.2889(8) 0.5177(7) 0.7145(3) 0.027(2) Uani 1 1 d . . . . .
H53A H 0.3436 0.5788 0.7199 0.032 Uiso 1 1 calc R . . . .
H53B H 0.2443 0.5155 0.6884 0.032 Uiso 1 1 calc R . . . .
N26 N 1.4019(7) 0.8048(7) 0.2376(3) 0.036(2) Uani 1 1 d . . . . .
C15 C 1.1508(7) 0.3532(7) 0.2758(3) 0.026(2) Uani 1 1 d . . . . .
H15A H 1.1913 0.3464 0.3013 0.031 Uiso 1 1 calc R . . . .
H15B H 1.0843 0.3022 0.2713 0.031 Uiso 1 1 calc R . . . .
C321 C 0.7961(8) 0.5804(7) 0.5693(3) 0.025(2) Uani 1 1 d . . . . .
H32C H 0.8575 0.5726 0.5851 0.030 Uiso 1 1 calc R . . . .
H32D H 0.7922 0.5449 0.5387 0.030 Uiso 1 1 calc R . . . .
C41 C 1.0776(7) 0.9428(7) 0.5355(3) 0.024(2) Uani 1 1 d . . . . .
H41 H 1.0975 1.0098 0.5424 0.029 Uiso 1 1 calc R . . . .
C241 C 0.8426(8) 0.8643(7) 0.3736(3) 0.028(2) Uani 1 1 d . . . . .
H241 H 0.8512 0.9034 0.3523 0.034 Uiso 1 1 calc R . . . .
C212 C 0.6460(7) 0.7495(7) -0.0650(3) 0.025(2) Uani 1 1 d . . . . .
H21A H 0.5963 0.7695 -0.0826 0.029 Uiso 1 1 calc R . . . .
H21B H 0.6190 0.6807 -0.0665 0.029 Uiso 1 1 calc R . . . .
C312 C 1.2259(8) 0.6757(8) 0.0876(4) 0.033(2) Uani 1 1 d . . . . .
C282 C 1.0276(7) 0.7458(7) -0.0567(3) 0.024(2) Uani 1 1 d . . . . .
H28A H 1.0102 0.6770 -0.0576 0.028 Uiso 1 1 calc R . . . .
H28B H 1.0934 0.7642 -0.0720 0.028 Uiso 1 1 calc R . . . .
C14 C 0.3307(8) 0.7683(9) 0.7778(4) 0.042(3) Uani 1 1 d . . . . .
H14E H 0.3206 0.6996 0.7751 0.051 Uiso 1 1 calc R . . . .
H14F H 0.4073 0.7991 0.7802 0.051 Uiso 1 1 calc R . . . .
C11 C 1.0325(6) 0.7482(7) 0.5150(3) 0.022(2) Uani 1 1 d . . . . .
C361 C 0.4245(7) 0.6559(7) 0.5541(3) 0.027(2) Uani 1 1 d . . . . .
C301 C 1.1793(8) 0.6520(7) 0.4713(4) 0.031(2) Uani 1 1 d . . . . .
C371 C 0.3882(8) 0.6755(8) 0.5877(3) 0.029(2) Uani 1 1 d . . . . .
C25 C 1.2274(8) 0.5206(8) 0.2919(3) 0.030(2) Uani 1 1 d . . . . .
H25A H 1.2129 0.5830 0.2985 0.036 Uiso 1 1 calc R . . . .
H25B H 1.2682 0.5144 0.3175 0.036 Uiso 1 1 calc R . . . .
C352 C 0.4684(7) 0.6283(8) 0.0099(4) 0.032(2) Uani 1 1 d . . . . .
H35A H 0.4476 0.6591 0.0384 0.039 Uiso 1 1 calc R . . . .
H35B H 0.4433 0.5593 0.0078 0.039 Uiso 1 1 calc R . . . .
C52 C 1.0628(7) 0.8961(7) -0.0011(3) 0.0216(19) Uani 1 1 d . . . . .
H52 H 1.0710 0.9286 -0.0250 0.026 Uiso 1 1 calc R . . . .
C362 C 0.4179(8) 0.6550(7) -0.0265(4) 0.030(2) Uani 1 1 d . . . . .
C31 C 1.0664(7) 0.8912(7) 0.5686(3) 0.022(2) Uani 1 1 d . . . . .
H31 H 1.0733 0.9229 0.5985 0.027 Uiso 1 1 calc R . . . .
C102 C 0.8432(8) 0.8678(7) 0.1897(3) 0.030(2) Uani 1 1 d . . . . .
H102 H 0.8532 0.9087 0.2176 0.036 Uiso 1 1 calc R . . . .
C92 C 0.9252(8) 0.8371(7) 0.1708(3) 0.029(2) Uani 1 1 d . . . . .
H92 H 0.9927 0.8598 0.1858 0.035 Uiso 1 1 calc R . . . .
C351 C 0.4751(7) 0.6326(8) 0.5121(3) 0.030(2) Uani 1 1 d . . . . .
H35C H 0.4512 0.5638 0.5005 0.036 Uiso 1 1 calc R . . . .
H35D H 0.4541 0.6651 0.4900 0.036 Uiso 1 1 calc R . . . .
C181 C 0.6873(8) 0.9067(7) 0.5030(3) 0.028(2) Uani 1 1 d . . . . .
H181 H 0.6983 0.9407 0.4797 0.034 Uiso 1 1 calc R . . . .
C51 C 1.0593(7) 0.8954(7) 0.4920(3) 0.023(2) Uani 1 1 d . . . . .
H51 H 1.0631 0.9305 0.4692 0.027 Uiso 1 1 calc R . . . .
C292 C 1.1118(8) 0.6260(8) 0.0120(4) 0.030(2) Uani 1 1 d . . . . .
H29A H 1.1519 0.6576 -0.0105 0.036 Uiso 1 1 calc R . . . .
H29B H 1.0954 0.5570 0.0012 0.036 Uiso 1 1 calc R . . . .
C65 C 1.2286(8) 0.5211(7) 0.2138(3) 0.028(2) Uani 1 1 d . . . . .
H65A H 1.2144 0.5837 0.2182 0.034 Uiso 1 1 calc R . . . .
H65B H 1.2702 0.5146 0.1874 0.034 Uiso 1 1 calc R . . . .
N46 N 1.5163(8) 0.9387(7) 0.2877(4) 0.044(2) Uani 1 1 d . . . . .
C172 C 0.7051(9) 0.9473(8) 0.0357(4) 0.035(3) Uani 1 1 d . . . . .
H172 H 0.7323 1.0139 0.0419 0.042 Uiso 1 1 calc R . . . .
C42 C 1.0701(7) 0.9466(6) 0.0423(3) 0.022(2) Uani 1 1 d . . . . .
H42 H 1.0871 1.0135 0.0481 0.027 Uiso 1 1 calc R . . . .
C13 C 0.4042(7) 0.4435(7) 0.7448(3) 0.0211(19) Uani 1 1 d . . . . .
H13A H 0.4605 0.5036 0.7507 0.025 Uiso 1 1 calc R . . . .
H13B H 0.4382 0.3914 0.7393 0.025 Uiso 1 1 calc R . . . .
C45 C 1.3104(7) 0.4219(8) 0.2441(4) 0.031(2) Uani 1 1 d . . . . .
H45A H 1.3518 0.4155 0.2695 0.038 Uiso 1 1 calc R . . . .
H45B H 1.3529 0.4167 0.2179 0.038 Uiso 1 1 calc R . . . .
C121 C 0.7626(7) 0.7734(7) 0.6311(3) 0.024(2) Uani 1 1 d . . . . .
C34 C 0.1702(8) 0.7417(8) 0.7350(3) 0.033(2) Uani 1 1 d . . . . .
H34A H 0.1576 0.6725 0.7314 0.040 Uiso 1 1 calc R . . . .
H34B H 0.1380 0.7545 0.7087 0.040 Uiso 1 1 calc R . . . .
C111 C 0.7934(10) 0.8345(8) 0.6715(4) 0.039(3) Uani 1 1 d . . . . .
H111 H 0.7422 0.8587 0.6876 0.046 Uiso 1 1 calc R . . . .
C82 C 0.9134(7) 0.7740(7) 0.1305(3) 0.026(2) Uani 1 1 d . . . . .
C151 C 0.6588(7) 0.8070(7) 0.5722(3) 0.023(2) Uani 1 1 d . . . . .
C291 C 1.1089(8) 0.6212(7) 0.5055(4) 0.033(2) Uani 1 1 d . . . . .
H29C H 1.0904 0.5516 0.5013 0.039 Uiso 1 1 calc R . . . .
H29D H 1.1465 0.6473 0.5347 0.039 Uiso 1 1 calc R . . . .
C63 C 0.1444(7) 0.4209(8) 0.7443(3) 0.030(2) Uani 1 1 d . . . . .
H63A H 0.0982 0.4179 0.7185 0.036 Uiso 1 1 calc R . . . .
H63B H 0.1001 0.4155 0.7700 0.036 Uiso 1 1 calc R . . . .
N44 N 0.2543(10) 0.9277(7) 0.7821(4) 0.054(3) Uani 1 1 d . . . . .
C162 C 0.6794(8) 0.8990(7) 0.0696(4) 0.031(2) Uani 1 1 d . . . . .
H162 H 0.6878 0.9331 0.0991 0.037 Uiso 1 1 calc R . . . .
Cl4S Cl 1.3313(10) 0.0835(8) 0.2107(3) 0.110(2) Uani 0.6 1 d D . P B 1
C16 C 1.4860(9) 0.7627(8) 0.3127(4) 0.035(3) Uani 1 1 d . . . . .
H16A H 1.5299 0.7798 0.3406 0.042 Uiso 1 1 calc R . . . .
H16B H 1.4532 0.6938 0.3071 0.042 Uiso 1 1 calc R . . . .
C56 C 1.4848(9) 0.7571(8) 0.2357(3) 0.032(2) Uani 1 1 d . . . . .
H56A H 1.5280 0.7708 0.2105 0.038 Uiso 1 1 calc R . . . .
H56B H 1.4526 0.6881 0.2308 0.038 Uiso 1 1 calc R . . . .
C36 C 1.3395(8) 0.7841(8) 0.2752(4) 0.037(3) Uani 1 1 d . . . . .
H36A H 1.3048 0.7156 0.2701 0.044 Uiso 1 1 calc R . . . .
H36B H 1.2836 0.8173 0.2770 0.044 Uiso 1 1 calc R . . . .
C24 C 0.1711(9) 0.7592(8) 0.8123(4) 0.039(3) Uani 1 1 d . . . . .
H24A H 0.1593 0.6903 0.8094 0.047 Uiso 1 1 calc R . . . .
H24B H 0.1381 0.7818 0.8393 0.047 Uiso 1 1 calc R . . . .
C171 C 0.7106(8) 0.9549(8) 0.5460(3) 0.032(2) Uani 1 1 d . . . . .
H171 H 0.7351 1.0218 0.5522 0.039 Uiso 1 1 calc R . . . .
C101 C 0.8957(10) 0.8610(8) 0.6889(4) 0.040(3) Uani 1 1 d . . . . .
H101 H 0.9139 0.9011 0.7170 0.048 Uiso 1 1 calc R . . . .
C46 C 1.5989(9) 0.8883(8) 0.2840(4) 0.039(3) Uani 1 1 d . . . . .
H46A H 1.6432 0.9047 0.2594 0.047 Uiso 1 1 calc R . . . .
H46B H 1.6446 0.9088 0.3114 0.047 Uiso 1 1 calc R . . . .
C26 C 1.4531(10) 0.9137(8) 0.3236(4) 0.047(3) Uani 1 1 d . . . . .
H26A H 1.3983 0.9482 0.3266 0.057 Uiso 1 1 calc R . . . .
H26B H 1.4981 0.9342 0.3512 0.057 Uiso 1 1 calc R . . . .
C54 C 0.1381(11) 0.8793(9) 0.7800(5) 0.052(3) Uani 1 1 d . . . . .
H54A H 0.1072 0.9036 0.8073 0.062 Uiso 1 1 calc R . . . .
H54B H 0.1030 0.8939 0.7549 0.062 Uiso 1 1 calc R . . . .
C1S C 1.3139(9) 0.8680(9) 0.5483(4) 0.063(4) Uani 1 1 d D . . . .
H1SA H 1.2938 0.7999 0.5491 0.075 Uiso 1 1 calc R . . . .
H1SB H 1.2567 0.8813 0.5320 0.075 Uiso 1 1 calc R . . . .
C66 C 1.4516(10) 0.9073(8) 0.2466(5) 0.048(3) Uani 1 1 d . . . . .
H66A H 1.4960 0.9240 0.2220 0.058 Uiso 1 1 calc R . . . .
H66B H 1.3961 0.9409 0.2481 0.058 Uiso 1 1 calc R . . . .
C042 C 0.3005(11) 0.9063(8) 0.8203(4) 0.050(3) Uani 1 1 d . . . . .
H04A H 0.2693 0.9323 0.8472 0.060 Uiso 1 1 calc R . . . .
H04B H 0.3771 0.9374 0.8229 0.060 Uiso 1 1 calc R . . . .
C44 C 0.2991(12) 0.8886(9) 0.7424(5) 0.057(4) Uani 1 1 d . . . . .
H44A H 0.3753 0.9204 0.7435 0.069 Uiso 1 1 calc R . . . .
H44B H 0.2657 0.9012 0.7164 0.069 Uiso 1 1 calc R . . . .
C2S C 1.362(3) 0.2048(14) 0.2179(9) 0.110(2) Uani 0.6 1 d D . P B 1
H2SA H 1.4027 0.2257 0.1932 0.132 Uiso 0.6 1 calc R . P B 1
H2SB H 1.2956 0.2244 0.2176 0.132 Uiso 0.6 1 calc R . P B 1
C3S C 1.051(2) 0.7855(12) 0.2825(7) 0.0629(17) Uani 0.561(10) 1 d D . P A 1
H3SA H 1.0842 0.7670 0.3069 0.076 Uiso 0.561(10) 1 calc R . P A 1
H3SB H 0.9740 0.7669 0.2846 0.076 Uiso 0.561(10) 1 calc R . P A 1
C4T C 1.4434(17) 0.931(3) 0.0412(11) 0.099(2) Uani 0.5 1 d D . P C 1
H4TA H 1.4854 0.8857 0.0432 0.119 Uiso 0.5 1 calc R . P C 1
H4TB H 1.4693 0.9634 0.0167 0.119 Uiso 0.5 1 calc R . P C 1
Cl5T Cl 1.1149(12) 0.9079(10) 0.3022(4) 0.085(3) Uani 0.439(10) 1 d D . P A 2
C3T C 1.040(3) 0.7983(15) 0.2754(12) 0.085(3) Uani 0.439(10) 1 d D . P A 2
H3TA H 1.0554 0.7846 0.2440 0.102 Uiso 0.439(10) 1 calc R . P A 2
H3TB H 0.9633 0.7916 0.2778 0.102 Uiso 0.439(10) 1 calc R . P A 2
Cl6T Cl 1.0842(9) 0.7288(8) 0.3060(3) 0.085(3) Uani 0.439(10) 1 d D . P A 2
Cl8S Cl 1.3908(12) 0.8780(9) 0.0272(6) 0.143(4) Uani 0.5 1 d D . P D 2
C4S C 1.347(3) 0.916(3) 0.0773(10) 0.143(4) Uani 0.5 1 d D . P D 2
H4SA H 1.2790 0.9289 0.0721 0.172 Uiso 0.5 1 calc R . P D 2
H4SB H 1.3328 0.8627 0.0933 0.172 Uiso 0.5 1 calc R . P D 2
Cl7S Cl 1.4249(11) 1.0117(10) 0.1111(6) 0.143(4) Uani 0.5 1 d D . P D 2
Cl3T Cl 1.4163(12) 0.1905(15) 0.2617(4) 0.122(5) Uani 0.4 1 d D . P E 2
C2T C 1.321(3) 0.164(2) 0.2199(13) 0.122(5) Uani 0.4 1 d D . P E 2
H2TA H 1.3544 0.1778 0.1923 0.147 Uiso 0.4 1 calc R . P E 2
H2TB H 1.2722 0.2041 0.2272 0.147 Uiso 0.4 1 calc R . P E 2
Cl4T Cl 1.2532(12) 0.0462(15) 0.2128(4) 0.122(5) Uani 0.4 1 d D . P E 2


_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
I42 C402 2.031(10) . ?
I41 C401 2.035(10) . ?
I22 C342 2.042(11) . ?
I21 C341 2.027(10) . ?
I32 C372 2.037(12) . ?
I31 C371 2.048(10) . ?
I11 C311 2.021(11) . ?
I12 C312 2.047(11) . ?
Cl1S C1S 1.707(13) . ?
O22 C132 1.392(11) . ?
O22 C322 1.424(12) . ?
O21 C131 1.402(11) . ?
O21 C321 1.424(12) . ?
Cl5S C3S 1.741(17) . ?
O42 C272 1.395(10) . ?
O42 C382 1.416(12) . ?
O12 C12 1.402(11) . ?
O12 C292 1.453(11) . ?
O41 C271 1.397(11) . ?
O41 C381 1.425(12) . ?
O31 C201 1.416(11) . ?
O31 C351 1.450(11) . ?
O11 C11 1.396(11) . ?
O11 C291 1.431(12) . ?
O32 C202 1.408(11) . ?
O32 C352 1.441(11) . ?
Cl6S C3S 1.708(18) . ?
Cl2S C1S 1.704(12) . ?
N25 C55 1.476(12) . ?
N25 C35 1.465(11) . ?
N25 C65 1.470(12) . ?
N43 C33 1.464(11) . ?
N43 C23 1.457(12) . ?
N43 C63 1.487(13) . ?
N13 C33 1.493(12) . ?
N13 C53 1.483(12) . ?
N13 C13 1.469(12) . ?
Cl3S C2S 1.714(18) . ?
N23 C23 1.471(12) . ?
N23 C43 1.468(13) . ?
N23 C13 1.489(11) . ?
N35 C55 1.453(13) . ?
N35 C15 1.469(12) . ?
N35 C45 1.485(13) . ?
N15 C35 1.459(12) . ?
N15 C15 1.484(13) . ?
N15 C25 1.480(13) . ?
C401 C391 1.189(14) . ?
C341 C331 1.198(14) . ?
N45 C25 1.472(12) . ?
N45 C65 1.488(13) . ?
N45 C45 1.469(14) . ?
C262 C272 1.411(12) . ?
C262 C252 1.370(14) . ?
C262 C282 1.516(13) . ?
C402 C392 1.187(14) . ?
C392 C382 1.463(13) . ?
N33 C43 1.465(13) . ?
N33 C53 1.476(12) . ?
N33 C63 1.460(14) . ?
Cl7T C4T 1.715(18) . ?
C331 C321 1.461(13) . ?
C332 C342 1.186(14) . ?
C332 C322 1.452(14) . ?
Cl8T C4T 1.713(19) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
N34 C14 1.456(14) . ?
N34 C24 1.451(15) . ?
N34 C042 1.479(15) . ?
C221 C271 1.413(14) . ?
C221 C211 1.511(13) . ?
C221 C231 1.388(14) . ?
N16 C16 1.482(14) . ?
N16 C36 1.484(15) . ?
N16 C26 1.469(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
N36 C16 1.474(13) . ?
N36 C56 1.478(13) . ?
N36 C46 1.459(15) . ?
C222 C272 1.411(12) . ?
C222 C232 1.379(14) . ?
C222 C212 1.529(12) . ?
C251 H251 0.9500 . ?
C251 C261 1.382(14) . ?
C251 C241 1.367(15) . ?
C81 C71 1.516(14) . ?
C81 C91 1.374(15) . ?
C81 C131 1.398(14) . ?
C232 H232 0.9500 . ?
C232 C242 1.354(15) . ?
C271 C261 1.382(13) . ?
C252 H252 0.9500 . ?
C252 C242 1.408(15) . ?
C192 C202 1.402(13) . ?
C192 C182 1.393(13) . ?
C192 C212 1.524(13) . ?
C202 C152 1.390(14) . ?
C122 C132 1.406(13) . ?
C122 C142 1.499(14) . ?
C122 C112 1.395(14) . ?
C191 C211 1.516(13) . ?
C191 C201 1.389(13) . ?
C191 C181 1.408(14) . ?
C281 H28C 0.9900 . ?
C281 H28D 0.9900 . ?
C281 C261 1.538(13) . ?
C281 C61 1.513(13) . ?
C242 H242 0.9500 . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C381 H38C 0.9900 . ?
C381 H38D 0.9900 . ?
C381 C391 1.468(13) . ?
C61 C11 1.391(13) . ?
C61 C51 1.387(13) . ?
N24 C34 1.482(13) . ?
N24 C24 1.449(15) . ?
N24 C54 1.471(16) . ?
C201 C151 1.401(13) . ?
C231 H231 0.9500 . ?
C231 C241 1.392(14) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C21 1.527(13) . ?
C132 C82 1.396(14) . ?
C372 C362 1.177(15) . ?
C152 C142 1.521(13) . ?
C152 C162 1.390(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C22 C12 1.398(13) . ?
C22 C72 1.511(12) . ?
C22 C32 1.385(13) . ?
C322 H32A 0.9900 . ?
C322 H32B 0.9900 . ?
C142 H14A 0.9900 . ?
C142 H14B 0.9900 . ?
C62 C12 1.399(13) . ?
C62 C282 1.510(13) . ?
C62 C52 1.404(13) . ?
C302 C312 1.165(15) . ?
C302 C292 1.490(15) . ?
C112 H112 0.9500 . ?
C112 C102 1.410(15) . ?
C161 H161 0.9500 . ?
C161 C151 1.402(14) . ?
C161 C171 1.384(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C91 H91 0.9500 . ?
C91 C101 1.391(16) . ?
C131 C121 1.389(13) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C82 1.523(13) . ?
C21 C11 1.393(14) . ?
C21 C31 1.382(13) . ?
N14 C14 1.484(16) . ?
N14 C34 1.467(14) . ?
N14 C44 1.476(16) . ?
C32 H32 0.9500 . ?
C32 C42 1.394(13) . ?
C311 C301 1.198(15) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C141 C121 1.517(13) . ?
C141 C151 1.517(14) . ?
C382 H38A 0.9900 . ?
C382 H38B 0.9900 . ?
C35 H35E 0.9900 . ?
C35 H35F 0.9900 . ?
C182 H182 0.9500 . ?
C182 C172 1.377(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
N26 C56 1.454(14) . ?
N26 C36 1.459(14) . ?
N26 C66 1.476(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C321 H32C 0.9900 . ?
C321 H32D 0.9900 . ?
C41 H41 0.9500 . ?
C41 C31 1.382(13) . ?
C41 C51 1.389(14) . ?
C241 H241 0.9500 . ?
C212 H21A 0.9900 . ?
C212 H21B 0.9900 . ?
C282 H28A 0.9900 . ?
C282 H28B 0.9900 . ?
C14 H14E 0.9900 . ?
C14 H14F 0.9900 . ?
C361 C371 1.167(14) . ?
C361 C351 1.488(14) . ?
C301 C291 1.470(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C352 H35A 0.9900 . ?
C352 H35B 0.9900 . ?
C352 C362 1.477(15) . ?
C52 H52 0.9500 . ?
C52 C42 1.403(13) . ?
C31 H31 0.9500 . ?
C102 H102 0.9500 . ?
C102 C92 1.376(15) . ?
C92 H92 0.9500 . ?
C92 C82 1.399(14) . ?
C351 H35C 0.9900 . ?
C351 H35D 0.9900 . ?
C181 H181 0.9500 . ?
C181 C171 1.381(14) . ?
C51 H51 0.9500 . ?
C292 H29A 0.9900 . ?
C292 H29B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
N46 C46 1.477(16) . ?
N46 C26 1.435(15) . ?
N46 C66 1.459(17) . ?
C172 H172 0.9500 . ?
C172 C162 1.375(15) . ?
C42 H42 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C121 C111 1.395(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C111 H111 0.9500 . ?
C111 C101 1.379(17) . ?
C291 H29C 0.9900 . ?
C291 H29D 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
N44 C54 1.508(18) . ?
N44 C042 1.455(17) . ?
N44 C44 1.456(17) . ?
C162 H162 0.9500 . ?
Cl4S C2S 1.726(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C171 H171 0.9500 . ?
C101 H101 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C042 H04A 0.9900 . ?
C042 H04B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
Cl5T C3T 1.732(19) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T Cl6T 1.739(19) . ?
Cl8S C4S 1.704(19) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S Cl7S 1.695(19) . ?
Cl3T C2T 1.716(19) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T Cl4T 1.74(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
C132 O22 C322 114.8(7) . . ?
C131 O21 C321 113.8(7) . . ?
C272 O42 C382 114.1(7) . . ?
C12 O12 C292 112.7(7) . . ?
C271 O41 C381 114.4(7) . . ?
C201 O31 C351 113.3(7) . . ?
C11 O11 C291 112.9(7) . . ?
C202 O32 C352 112.9(7) . . ?
C35 N25 C55 108.4(7) . . ?
C35 N25 C65 108.5(7) . . ?
C65 N25 C55 107.8(7) . . ?
C33 N43 C63 108.2(7) . . ?
C23 N43 C33 110.0(7) . . ?
C23 N43 C63 107.0(7) . . ?
C53 N13 C33 107.9(7) . . ?
C13 N13 C33 107.7(7) . . ?
C13 N13 C53 108.1(7) . . ?
C23 N23 C13 107.8(7) . . ?
C43 N23 C23 108.0(7) . . ?
C43 N23 C13 107.1(7) . . ?
C55 N35 C15 109.0(7) . . ?
C55 N35 C45 107.8(8) . . ?
C15 N35 C45 107.7(8) . . ?
C35 N15 C15 108.4(7) . . ?
C35 N15 C25 107.8(8) . . ?
C25 N15 C15 108.1(7) . . ?
C391 C401 I41 172.4(9) . . ?
C331 C341 I21 176.4(9) . . ?
C25 N45 C65 109.6(8) . . ?
C45 N45 C25 107.5(8) . . ?
C45 N45 C65 106.7(8) . . ?
C272 C262 C282 120.5(8) . . ?
C252 C262 C272 117.9(8) . . ?
C252 C262 C282 121.4(8) . . ?
C392 C402 I42 175.4(9) . . ?
C402 C392 C382 175.6(10) . . ?
C43 N33 C53 107.9(8) . . ?
C63 N33 C43 107.7(8) . . ?
C63 N33 C53 107.9(8) . . ?
C341 C331 C321 175.5(11) . . ?
C342 C332 C322 176.2(10) . . ?
C332 C342 I22 173.4(9) . . ?
N25 C55 H55A 109.2 . . ?
N25 C55 H55B 109.2 . . ?
N35 C55 N25 112.1(8) . . ?
N35 C55 H55A 109.2 . . ?
N35 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C14 N34 C042 107.5(10) . . ?
C24 N34 C14 107.7(9) . . ?
C24 N34 C042 108.2(9) . . ?
C271 C221 C211 121.1(9) . . ?
C231 C221 C271 117.5(9) . . ?
C231 C221 C211 121.3(9) . . ?
C16 N16 C36 106.5(9) . . ?
C26 N16 C16 107.6(9) . . ?
C26 N16 C36 106.9(10) . . ?
N43 C33 N13 111.4(7) . . ?
N43 C33 H33A 109.4 . . ?
N43 C33 H33B 109.4 . . ?
N13 C33 H33A 109.4 . . ?
N13 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C16 N36 C56 106.7(8) . . ?
C46 N36 C16 109.0(9) . . ?
C46 N36 C56 108.6(9) . . ?
C272 C222 C212 119.6(8) . . ?
C232 C222 C272 118.5(8) . . ?
C232 C222 C212 121.6(8) . . ?
O42 C272 C262 119.2(8) . . ?
O42 C272 C222 119.6(7) . . ?
C262 C272 C222 120.7(8) . . ?
C261 C251 H251 119.5 . . ?
C241 C251 H251 119.5 . . ?
C241 C251 C261 121.0(9) . . ?
C91 C81 C71 121.0(9) . . ?
C91 C81 C131 118.2(10) . . ?
C131 C81 C71 120.3(9) . . ?
C222 C232 H232 119.3 . . ?
C242 C232 C222 121.4(10) . . ?
C242 C232 H232 119.3 . . ?
O41 C271 C221 117.9(8) . . ?
C261 C271 O41 119.5(8) . . ?
C261 C271 C221 122.0(9) . . ?
C262 C252 H252 119.4 . . ?
C262 C252 C242 121.2(9) . . ?
C242 C252 H252 119.4 . . ?
C202 C192 C212 123.0(9) . . ?
C182 C192 C202 117.3(9) . . ?
C182 C192 C212 119.6(9) . . ?
C192 C202 O32 119.0(8) . . ?
C152 C202 O32 118.9(8) . . ?
C152 C202 C192 122.1(8) . . ?
C132 C122 C142 120.6(9) . . ?
C112 C122 C132 117.9(10) . . ?
C112 C122 C142 121.3(9) . . ?
C201 C191 C211 122.3(9) . . ?
C201 C191 C181 117.8(9) . . ?
C181 C191 C211 119.8(9) . . ?
H28C C281 H28D 108.2 . . ?
C261 C281 H28C 109.8 . . ?
C261 C281 H28D 109.8 . . ?
C61 C281 H28C 109.8 . . ?
C61 C281 H28D 109.8 . . ?
C61 C281 C261 109.4(7) . . ?
C232 C242 C252 119.9(9) . . ?
C232 C242 H242 120.1 . . ?
C252 C242 H242 120.1 . . ?
C251 C261 C281 121.0(8) . . ?
C271 C261 C251 118.2(9) . . ?
C271 C261 C281 120.6(8) . . ?
C221 C211 C191 110.4(8) . . ?
C221 C211 H21C 109.6 . . ?
C221 C211 H21D 109.6 . . ?
C191 C211 H21C 109.6 . . ?
C191 C211 H21D 109.6 . . ?
H21C C211 H21D 108.1 . . ?
O41 C381 H38C 109.3 . . ?
O41 C381 H38D 109.3 . . ?
O41 C381 C391 111.4(8) . . ?
H38C C381 H38D 108.0 . . ?
C391 C381 H38C 109.3 . . ?
C391 C381 H38D 109.3 . . ?
C11 C61 C281 122.5(9) . . ?
C51 C61 C281 119.3(9) . . ?
C51 C61 C11 118.1(9) . . ?
C24 N24 C34 107.0(8) . . ?
C24 N24 C54 107.2(9) . . ?
C54 N24 C34 109.0(9) . . ?
C191 C201 O31 118.7(8) . . ?
C191 C201 C151 122.6(9) . . ?
C151 C201 O31 118.7(8) . . ?
C221 C231 H231 119.9 . . ?
C221 C231 C241 120.2(10) . . ?
C241 C231 H231 119.9 . . ?
C81 C71 H71A 109.7 . . ?
C81 C71 H71B 109.7 . . ?
C81 C71 C21 109.7(8) . . ?
H71A C71 H71B 108.2 . . ?
C21 C71 H71A 109.7 . . ?
C21 C71 H71B 109.7 . . ?
O22 C132 C122 118.4(9) . . ?
O22 C132 C82 118.4(8) . . ?
C82 C132 C122 122.5(9) . . ?
C362 C372 I32 172.9(9) . . ?
C202 C152 C142 121.8(9) . . ?
C162 C152 C202 117.9(9) . . ?
C162 C152 C142 120.2(9) . . ?
N43 C23 N23 112.4(8) . . ?
N43 C23 H23A 109.1 . . ?
N43 C23 H23B 109.1 . . ?
N23 C23 H23A 109.1 . . ?
N23 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C12 C22 C72 121.9(8) . . ?
C32 C22 C12 117.5(8) . . ?
C32 C22 C72 120.5(8) . . ?
O22 C322 C332 112.2(8) . . ?
O22 C322 H32A 109.2 . . ?
O22 C322 H32B 109.2 . . ?
C332 C322 H32A 109.2 . . ?
C332 C322 H32B 109.2 . . ?
H32A C322 H32B 107.9 . . ?
C401 C391 C381 176.3(11) . . ?
C122 C142 C152 109.3(8) . . ?
C122 C142 H14A 109.8 . . ?
C122 C142 H14B 109.8 . . ?
C152 C142 H14A 109.8 . . ?
C152 C142 H14B 109.8 . . ?
H14A C142 H14B 108.3 . . ?
C12 C62 C282 123.0(9) . . ?
C12 C62 C52 118.6(9) . . ?
C52 C62 C282 118.1(9) . . ?
C312 C302 C292 176.9(11) . . ?
C122 C112 H112 119.6 . . ?
C122 C112 C102 120.8(9) . . ?
C102 C112 H112 119.6 . . ?
C22 C12 O12 119.3(8) . . ?
C22 C12 C62 122.2(8) . . ?
C62 C12 O12 118.5(8) . . ?
C151 C161 H161 119.2 . . ?
C171 C161 H161 119.2 . . ?
C171 C161 C151 121.6(9) . . ?
N23 C43 H43A 108.9 . . ?
N23 C43 H43B 108.9 . . ?
N33 C43 N23 113.2(8) . . ?
N33 C43 H43A 108.9 . . ?
N33 C43 H43B 108.9 . . ?
H43A C43 H43B 107.8 . . ?
C81 C91 H91 119.6 . . ?
C81 C91 C101 120.8(11) . . ?
C101 C91 H91 119.6 . . ?
C81 C131 O21 119.1(8) . . ?
C121 C131 O21 117.5(8) . . ?
C121 C131 C81 122.9(9) . . ?
C22 C72 H72A 109.8 . . ?
C22 C72 H72B 109.8 . . ?
C22 C72 C82 109.4(8) . . ?
H72A C72 H72B 108.3 . . ?
C82 C72 H72A 109.8 . . ?
C82 C72 H72B 109.8 . . ?
C11 C21 C71 121.4(9) . . ?
C31 C21 C71 119.5(9) . . ?
C31 C21 C11 119.0(9) . . ?
C34 N14 C14 108.6(8) . . ?
C34 N14 C44 107.4(10) . . ?
C44 N14 C14 108.4(10) . . ?
C22 C32 H32 118.7 . . ?
C22 C32 C42 122.5(9) . . ?
C42 C32 H32 118.7 . . ?
C301 C311 I11 172.7(9) . . ?
H14C C141 H14D 108.2 . . ?
C121 C141 H14C 109.8 . . ?
C121 C141 H14D 109.8 . . ?
C121 C141 C151 109.6(8) . . ?
C151 C141 H14C 109.8 . . ?
C151 C141 H14D 109.8 . . ?
O42 C382 C392 112.5(8) . . ?
O42 C382 H38A 109.1 . . ?
O42 C382 H38B 109.1 . . ?
C392 C382 H38A 109.1 . . ?
C392 C382 H38B 109.1 . . ?
H38A C382 H38B 107.8 . . ?
N25 C35 H35E 109.0 . . ?
N25 C35 H35F 109.0 . . ?
N15 C35 N25 112.9(7) . . ?
N15 C35 H35E 109.0 . . ?
N15 C35 H35F 109.0 . . ?
H35E C35 H35F 107.8 . . ?
C192 C182 H182 119.3 . . ?
C172 C182 C192 121.4(9) . . ?
C172 C182 H182 119.3 . . ?
N13 C53 H53A 109.2 . . ?
N13 C53 H53B 109.2 . . ?
N33 C53 N13 112.2(7) . . ?
N33 C53 H53A 109.2 . . ?
N33 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C56 N26 C36 108.3(9) . . ?
C56 N26 C66 108.1(9) . . ?
C36 N26 C66 106.8(9) . . ?
N35 C15 N15 111.5(8) . . ?
N35 C15 H15A 109.3 . . ?
N35 C15 H15B 109.3 . . ?
N15 C15 H15A 109.3 . . ?
N15 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
O21 C321 C331 113.3(8) . . ?
O21 C321 H32C 108.9 . . ?
O21 C321 H32D 108.9 . . ?
C331 C321 H32C 108.9 . . ?
C331 C321 H32D 108.9 . . ?
H32C C321 H32D 107.7 . . ?
C31 C41 H41 120.5 . . ?
C31 C41 C51 119.1(9) . . ?
C51 C41 H41 120.5 . . ?
C251 C241 C231 120.7(10) . . ?
C251 C241 H241 119.6 . . ?
C231 C241 H241 119.6 . . ?
C222 C212 H21A 109.6 . . ?
C222 C212 H21B 109.6 . . ?
C192 C212 C222 110.4(8) . . ?
C192 C212 H21A 109.6 . . ?
C192 C212 H21B 109.6 . . ?
H21A C212 H21B 108.1 . . ?
C302 C312 I12 172.5(10) . . ?
C262 C282 H28A 109.6 . . ?
C262 C282 H28B 109.6 . . ?
C62 C282 C262 110.3(7) . . ?
C62 C282 H28A 109.6 . . ?
C62 C282 H28B 109.6 . . ?
H28A C282 H28B 108.1 . . ?
N34 C14 N14 111.9(9) . . ?
N34 C14 H14E 109.2 . . ?
N34 C14 H14F 109.2 . . ?
N14 C14 H14E 109.2 . . ?
N14 C14 H14F 109.2 . . ?
H14E C14 H14F 107.9 . . ?
C61 C11 O11 119.6(9) . . ?
C61 C11 C21 121.2(9) . . ?
C21 C11 O11 119.2(8) . . ?
C371 C361 C351 177.6(11) . . ?
C311 C301 C291 174.2(11) . . ?
C361 C371 I31 172.5(9) . . ?
N15 C25 H25A 109.2 . . ?
N15 C25 H25B 109.2 . . ?
N45 C25 N15 111.9(8) . . ?
N45 C25 H25A 109.2 . . ?
N45 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
O32 C352 H35A 109.3 . . ?
O32 C352 H35B 109.3 . . ?
O32 C352 C362 111.6(8) . . ?
H35A C352 H35B 108.0 . . ?
C362 C352 H35A 109.3 . . ?
C362 C352 H35B 109.3 . . ?
C62 C52 H52 119.9 . . ?
C42 C52 C62 120.2(9) . . ?
C42 C52 H52 119.9 . . ?
C372 C362 C352 176.3(11) . . ?
C21 C31 C41 120.9(9) . . ?
C21 C31 H31 119.5 . . ?
C41 C31 H31 119.5 . . ?
C112 C102 H102 120.6 . . ?
C92 C102 C112 118.8(10) . . ?
C92 C102 H102 120.6 . . ?
C102 C92 H92 118.6 . . ?
C102 C92 C82 122.7(10) . . ?
C82 C92 H92 118.6 . . ?
O31 C351 C361 110.2(8) . . ?
O31 C351 H35C 109.6 . . ?
O31 C351 H35D 109.6 . . ?
C361 C351 H35C 109.6 . . ?
C361 C351 H35D 109.6 . . ?
H35C C351 H35D 108.1 . . ?
C191 C181 H181 119.5 . . ?
C171 C181 C191 120.9(9) . . ?
C171 C181 H181 119.5 . . ?
C61 C51 C41 121.4(9) . . ?
C61 C51 H51 119.3 . . ?
C41 C51 H51 119.3 . . ?
O12 C292 C302 110.8(8) . . ?
O12 C292 H29A 109.5 . . ?
O12 C292 H29B 109.5 . . ?
C302 C292 H29A 109.5 . . ?
C302 C292 H29B 109.5 . . ?
H29A C292 H29B 108.1 . . ?
N25 C65 N45 111.4(8) . . ?
N25 C65 H65A 109.4 . . ?
N25 C65 H65B 109.4 . . ?
N45 C65 H65A 109.4 . . ?
N45 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C26 N46 C46 108.4(10) . . ?
C26 N46 C66 109.6(10) . . ?
C66 N46 C46 107.6(9) . . ?
C182 C172 H172 120.1 . . ?
C162 C172 C182 119.8(10) . . ?
C162 C172 H172 120.1 . . ?
C32 C42 C52 118.8(9) . . ?
C32 C42 H42 120.6 . . ?
C52 C42 H42 120.6 . . ?
N13 C13 N23 112.7(7) . . ?
N13 C13 H13A 109.1 . . ?
N13 C13 H13B 109.1 . . ?
N23 C13 H13A 109.1 . . ?
N23 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
N35 C45 H45A 109.0 . . ?
N35 C45 H45B 109.0 . . ?
N45 C45 N35 112.8(8) . . ?
N45 C45 H45A 109.0 . . ?
N45 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C131 C121 C141 121.9(8) . . ?
C131 C121 C111 116.4(9) . . ?
C111 C121 C141 121.6(9) . . ?
N24 C34 H34A 109.2 . . ?
N24 C34 H34B 109.2 . . ?
N14 C34 N24 112.2(9) . . ?
N14 C34 H34A 109.2 . . ?
N14 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C121 C111 H111 118.9 . . ?
C101 C111 C121 122.2(10) . . ?
C101 C111 H111 118.9 . . ?
C132 C82 C72 120.8(9) . . ?
C132 C82 C92 116.9(9) . . ?
C92 C82 C72 122.2(9) . . ?
C201 C151 C161 117.1(9) . . ?
C201 C151 C141 122.4(9) . . ?
C161 C151 C141 120.4(9) . . ?
O11 C291 C301 112.7(9) . . ?
O11 C291 H29C 109.1 . . ?
O11 C291 H29D 109.1 . . ?
C301 C291 H29C 109.1 . . ?
C301 C291 H29D 109.1 . . ?
H29C C291 H29D 107.8 . . ?
N43 C63 H63A 109.0 . . ?
N43 C63 H63B 109.0 . . ?
N33 C63 N43 112.8(7) . . ?
N33 C63 H63A 109.0 . . ?
N33 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C042 N44 C54 106.8(10) . . ?
C042 N44 C44 109.3(12) . . ?
C44 N44 C54 108.7(10) . . ?
C152 C162 H162 119.3 . . ?
C172 C162 C152 121.3(10) . . ?
C172 C162 H162 119.3 . . ?
N16 C16 H16A 109.1 . . ?
N16 C16 H16B 109.1 . . ?
N36 C16 N16 112.4(9) . . ?
N36 C16 H16A 109.1 . . ?
N36 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N36 C56 H56A 109.1 . . ?
N36 C56 H56B 109.1 . . ?
N26 C56 N36 112.6(8) . . ?
N26 C56 H56A 109.1 . . ?
N26 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
N16 C36 H36A 108.8 . . ?
N16 C36 H36B 108.8 . . ?
N26 C36 N16 113.7(9) . . ?
N26 C36 H36A 108.8 . . ?
N26 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
N34 C24 H24A 108.6 . . ?
N34 C24 H24B 108.6 . . ?
N24 C24 N34 114.6(9) . . ?
N24 C24 H24A 108.6 . . ?
N24 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C161 C171 H171 120.1 . . ?
C181 C171 C161 119.7(10) . . ?
C181 C171 H171 120.1 . . ?
C91 C101 H101 120.4 . . ?
C111 C101 C91 119.3(11) . . ?
C111 C101 H101 120.4 . . ?
N36 C46 N46 111.5(9) . . ?
N36 C46 H46A 109.3 . . ?
N36 C46 H46B 109.3 . . ?
N46 C46 H46A 109.3 . . ?
N46 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
N16 C26 H26A 108.9 . . ?
N16 C26 H26B 108.9 . . ?
N46 C26 N16 113.3(9) . . ?
N46 C26 H26A 108.9 . . ?
N46 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
N24 C54 N44 111.1(10) . . ?
N24 C54 H54A 109.4 . . ?
N24 C54 H54B 109.4 . . ?
N44 C54 H54A 109.4 . . ?
N44 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
Cl1S C1S H1SA 109.6 . . ?
Cl1S C1S H1SB 109.6 . . ?
Cl2S C1S Cl1S 110.5(8) . . ?
Cl2S C1S H1SA 109.6 . . ?
Cl2S C1S H1SB 109.6 . . ?
H1SA C1S H1SB 108.1 . . ?
N26 C66 H66A 109.1 . . ?
N26 C66 H66B 109.1 . . ?
N46 C66 N26 112.3(9) . . ?
N46 C66 H66A 109.1 . . ?
N46 C66 H66B 109.1 . . ?
H66A C66 H66B 107.9 . . ?
N34 C042 H04A 109.1 . . ?
N34 C042 H04B 109.1 . . ?
N44 C042 N34 112.4(9) . . ?
N44 C042 H04A 109.1 . . ?
N44 C042 H04B 109.1 . . ?
H04A C042 H04B 107.9 . . ?
N14 C44 H44A 109.2 . . ?
N14 C44 H44B 109.2 . . ?
N44 C44 N14 112.0(9) . . ?
N44 C44 H44A 109.2 . . ?
N44 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
Cl3S C2S Cl4S 111.4(14) . . ?
Cl3S C2S H2SA 109.3 . . ?
Cl3S C2S H2SB 109.3 . . ?
Cl4S C2S H2SA 109.3 . . ?
Cl4S C2S H2SB 109.3 . . ?
H2SA C2S H2SB 108.0 . . ?
Cl5S C3S H3SA 110.5 . . ?
Cl5S C3S H3SB 110.5 . . ?
Cl6S C3S Cl5S 106.3(12) . . ?
Cl6S C3S H3SA 110.5 . . ?
Cl6S C3S H3SB 110.5 . . ?
H3SA C3S H3SB 108.7 . . ?
Cl7T C4T H4TA 109.1 . . ?
Cl7T C4T H4TB 109.1 . . ?
Cl8T C4T Cl7T 112.5(14) . . ?
Cl8T C4T H4TA 109.1 . . ?
Cl8T C4T H4TB 109.1 . . ?
H4TA C4T H4TB 107.8 . . ?
Cl5T C3T H3TA 112.0 . . ?
Cl5T C3T H3TB 112.0 . . ?
Cl5T C3T Cl6T 98.7(13) . . ?
H3TA C3T H3TB 109.7 . . ?
Cl6T C3T H3TA 112.0 . . ?
Cl6T C3T H3TB 112.0 . . ?
Cl8S C4S H4SA 107.7 . . ?
Cl8S C4S H4SB 107.7 . . ?
H4SA C4S H4SB 107.1 . . ?
Cl7S C4S Cl8S 118.6(19) . . ?
Cl7S C4S H4SA 107.7 . . ?
Cl7S C4S H4SB 107.7 . . ?
Cl3T C2T H2TA 109.9 . . ?
Cl3T C2T H2TB 109.9 . . ?
Cl3T C2T Cl4T 109.0(18) . . ?
H2TA C2T H2TB 108.3 . . ?
Cl4T C2T H2TA 109.9 . . ?
Cl4T C2T H2TB 109.9 . . ?


_olex2_exptl_crystal_mounting_method cryoloop
_olex2_submission_special_instructions 'No special instructions were received'
