# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mas004
_database_code_depnum_ccdc_archive 'CCDC 1862118'
_audit_update_record             
;
2018-08-15 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;
_audit_creation_date             2018-08-15
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 Br2 O2'
_chemical_formula_sum            'C22 H16 Br2 O2'
_chemical_formula_weight         472.17
_chemical_absolute_configuration ?
_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'
Br Br -0.6763 1.2805 '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      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   8.4188(3)
_cell_length_b                   8.4188(3)
_cell_length_c                   25.9631(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1840.17(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2604
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.484
_cell_measurement_theta_min      5.254
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.694
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4507
_diffrn_reflns_point_group_measured_fraction_full 0.716
_diffrn_reflns_point_group_measured_fraction_max 0.690
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.484
_diffrn_reflns_theta_min         5.254
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.396
_reflns_Friedel_fraction_full    0.427
_reflns_Friedel_fraction_max     0.401
_reflns_number_gt                2544
_reflns_number_total             2604
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.019
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.191
_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)+(0.1110P)²+4.1768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1756
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C16(H16), C14(H14), C4(H4), C6(H6), C20(H20), C7(H7), C10(H10),
 C17(H17), C19(H19)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_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
Br1 Br 1.13501(12) -0.02475(15) 0.45474(5) 0.0406(4) Uani 1 1 d . . . . .
Br2 Br 0.89954(15) 0.72484(13) 0.54970(5) 0.0425(4) Uani 1 1 d . . . . .
O1 O 0.3245(8) 0.3536(9) 0.4927(3) 0.0319(15) Uani 1 1 d . . . . .
O2 O 0.4638(9) -0.0582(9) 0.5162(3) 0.0325(16) Uani 1 1 d . . . . .
C9 C 0.5423(12) 0.3011(12) 0.3712(4) 0.029(2) Uani 1 1 d . . . . .
H9 H 0.533415 0.326646 0.336449 0.035 Uiso 1 1 calc R . . . .
C16 C 0.8318(14) 0.5014(13) 0.6312(4) 0.034(2) Uani 1 1 d . . . . .
H16 H 0.889425 0.569815 0.652169 0.041 Uiso 1 1 calc R . . . .
C15 C 0.8051(12) 0.5371(11) 0.5782(4) 0.030(2) Uani 1 1 d . . . . .
C1 C 0.4363(11) 0.3065(11) 0.4575(4) 0.0274(19) Uani 1 1 d . . . . .
C13 C 0.6601(11) 0.2959(12) 0.5658(4) 0.0270(19) Uani 1 1 d . . . . .
C8 C 0.6787(12) 0.2175(11) 0.3885(4) 0.0264(19) Uani 1 1 d . . . . .
C18 C 0.6827(12) 0.2574(13) 0.6187(4) 0.029(2) Uani 1 1 d . . . . .
C14 C 0.7232(12) 0.4424(11) 0.5462(4) 0.0296(19) Uani 1 1 d . . . . .
H14 H 0.707691 0.471015 0.511942 0.036 Uiso 1 1 calc R . . . .
C5 C 0.9447(11) 0.0672(12) 0.4272(5) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.5645(11) 0.2245(10) 0.4762(4) 0.0225(17) Uani 1 1 d . . . . .
C4 C 0.8291(10) 0.1052(11) 0.4605(4) 0.0262(18) Uani 1 1 d . . . . .
H4 H 0.840730 0.082110 0.495280 0.031 Uiso 1 1 calc R . . . .
C21 C 0.1813(12) 0.4263(13) 0.4744(4) 0.033(2) Uani 1 1 d . . . . .
H21A H 0.127727 0.354708 0.451435 0.049 Uiso 1 1 calc GR . . . .
H21B H 0.206789 0.522596 0.456433 0.049 Uiso 1 1 calc GR . . . .
H21C H 0.113390 0.450106 0.503082 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.5306(10) 0.0446(11) 0.5513(4) 0.0260(18) Uani 1 1 d . . . . .
C6 C 0.9362(13) 0.0992(13) 0.3739(5) 0.035(2) Uani 1 1 d . . . . .
H6 H 1.018991 0.071195 0.352009 0.042 Uiso 1 1 calc R . . . .
C20 C 0.5517(13) 0.0057(13) 0.6043(5) 0.034(2) Uani 1 1 d . . . . .
H20 H 0.515587 -0.091256 0.616825 0.041 Uiso 1 1 calc R . . . .
C3 C 0.6879(10) 0.1810(11) 0.4424(4) 0.0233(17) Uani 1 1 d . . . . .
C7 C 0.8034(13) 0.1724(12) 0.3554(4) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.795039 0.192835 0.320334 0.039 Uiso 1 1 calc R . . . .
C12 C 0.5798(11) 0.1885(11) 0.5323(4) 0.0238(18) Uani 1 1 d . . . . .
C10 C 0.4245(12) 0.3446(12) 0.4040(4) 0.030(2) Uani 1 1 d . . . . .
H10 H 0.336211 0.399058 0.391627 0.036 Uiso 1 1 calc R . . . .
C17 C 0.7697(13) 0.3631(14) 0.6500(5) 0.036(2) Uani 1 1 d . . . . .
H17 H 0.785307 0.337881 0.684508 0.043 Uiso 1 1 calc R . . . .
C19 C 0.6249(13) 0.1108(14) 0.6367(4) 0.033(2) Uani 1 1 d . . . . .
H19 H 0.636712 0.084817 0.671343 0.040 Uiso 1 1 calc R . . . .
C22 C 0.4207(14) -0.2117(12) 0.5338(4) 0.034(2) Uani 1 1 d . . . . .
H22A H 0.387468 -0.275390 0.505128 0.051 Uiso 1 1 calc GR . . . .
H22B H 0.335009 -0.202844 0.558072 0.051 Uiso 1 1 calc GR . . . .
H22C H 0.510365 -0.260645 0.550238 0.051 Uiso 1 1 calc GR . . . .


_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
Br1 C5 1.918(10) . ?
Br2 C15 1.918(10) . ?
O1 C1 1.370(13) . ?
O1 C21 1.433(12) . ?
O2 C11 1.376(13) . ?
O2 C22 1.418(12) . ?
C9 C8 1.421(15) . ?
C9 C10 1.357(15) . ?
C16 C15 1.425(16) . ?
C16 C17 1.367(17) . ?
C15 C14 1.343(14) . ?
C1 C2 1.370(13) . ?
C1 C10 1.431(15) . ?
C13 C18 1.424(14) . ?
C13 C14 1.436(14) . ?
C13 C12 1.426(13) . ?
C8 C3 1.434(13) . ?
C8 C7 1.409(15) . ?
C18 C17 1.409(16) . ?
C18 C19 1.407(17) . ?
C5 C4 1.340(14) . ?
C5 C6 1.411(17) . ?
C2 C3 1.409(13) . ?
C2 C12 1.492(12) . ?
C4 C3 1.428(13) . ?
C11 C20 1.425(15) . ?
C11 C12 1.373(14) . ?
C6 C7 1.364(16) . ?
C20 C19 1.369(17) . ?

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 C21 118.8(8) . . ?
C11 O2 C22 117.6(8) . . ?
C10 C9 C8 121.7(9) . . ?
C17 C16 C15 117.7(10) . . ?
C16 C15 Br2 118.8(8) . . ?
C14 C15 Br2 117.6(8) . . ?
C14 C15 C16 123.6(10) . . ?
O1 C1 C10 122.3(8) . . ?
C2 C1 O1 116.8(9) . . ?
C2 C1 C10 120.8(9) . . ?
C18 C13 C14 119.2(9) . . ?
C18 C13 C12 120.6(10) . . ?
C12 C13 C14 120.2(9) . . ?
C9 C8 C3 117.3(9) . . ?
C7 C8 C9 122.9(9) . . ?
C7 C8 C3 119.8(9) . . ?
C17 C18 C13 118.8(10) . . ?
C19 C18 C13 118.3(10) . . ?
C19 C18 C17 122.8(9) . . ?
C15 C14 C13 118.7(9) . . ?
C4 C5 Br1 117.6(8) . . ?
C4 C5 C6 123.3(9) . . ?
C6 C5 Br1 119.0(8) . . ?
C1 C2 C3 119.4(9) . . ?
C1 C2 C12 121.0(9) . . ?
C3 C2 C12 119.5(8) . . ?
C5 C4 C3 120.0(9) . . ?
O2 C11 C20 123.0(9) . . ?
C12 C11 O2 116.1(9) . . ?
C12 C11 C20 120.8(9) . . ?
C7 C6 C5 118.2(10) . . ?
C19 C20 C11 120.1(10) . . ?
C2 C3 C8 120.8(9) . . ?
C2 C3 C4 121.7(9) . . ?
C4 C3 C8 117.4(8) . . ?
C6 C7 C8 121.2(11) . . ?
C13 C12 C2 120.5(8) . . ?
C11 C12 C13 118.9(9) . . ?
C11 C12 C2 120.3(8) . . ?
C9 C10 C1 119.9(9) . . ?
C16 C17 C18 122.0(11) . . ?
C20 C19 C18 121.2(10) . . ?

_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_mas009
_database_code_depnum_ccdc_archive 'CCDC 1873110'
_audit_update_record             
;
2018-10-17 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;
_audit_creation_date             2018-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'trimer in R'
_chemical_formula_moiety         '5(C1 H1 Cl3), 1(C66 H48 O6)'
_chemical_formula_sum            'C71 H53 Cl15 O6'
_chemical_formula_weight         1533.90
_chemical_absolute_configuration ?
_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'
Cl Cl 0.3639 0.7018 '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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   15.8802(4)
_cell_length_b                   15.8802(4)
_cell_length_c                   23.5680(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5147.1(3)
_cell_formula_units_Z            2.99997
_cell_measurement_reflns_used    3329
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      74.753
_cell_measurement_theta_min      3.721
_shelx_estimated_absorpt_T_max   0.756
_shelx_estimated_absorpt_T_min   0.648
_exptl_absorpt_coefficient_mu    5.936
_exptl_absorpt_correction_T_min  0.71941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2346
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5328
_diffrn_reflns_point_group_measured_fraction_full 0.742
_diffrn_reflns_point_group_measured_fraction_max 0.709
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.753
_diffrn_reflns_theta_min         3.721
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  90.00   0.50    0.67    --   39.20-125.00   0.00  116
  2  ω     46.00  72.00   0.50    2.67    --  109.49 -45.00 120.00   52
  3  ω     91.00 130.00   0.50    2.67    --  109.49  53.00 154.00   78
  4  ω    145.00 171.00   0.50    2.67    --  109.49  53.00 154.00   52
  5  ω     92.00 177.00   0.50    2.67    --  109.49 126.00 -27.00  170
  6  ω     44.00  76.00   0.50    2.67    --  109.49 -45.00-150.00   64
  7  ω     52.00  83.00   0.50    2.67    --  109.49 -66.00-114.00   62
  8  ω    114.00 139.00   0.50    2.67    --  109.49 -66.00-114.00   50
  9  ω     72.00 108.00   0.50    2.67    --  109.49 -94.00 -30.00   72
 10  ω     36.00  62.00   0.50    2.67    --  109.49 -30.00-180.00   52
 11  ω    -96.00 -19.00   0.50    0.67    --  -39.20 -66.00-114.00  154
 12  ω    -59.00 -22.00   0.50    2.67    --  -94.50  30.00  30.00   74
 13  ω    -70.00 -36.00   0.50    2.67    --  -94.50  45.00 120.00   68
 14  ω   -114.00 -80.00   0.50    0.67    --  -39.20-125.00 -60.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0096939000
_diffrn_orient_matrix_UB_12      -0.0448448000
_diffrn_orient_matrix_UB_13      0.0557257000
_diffrn_orient_matrix_UB_21      0.0717499000
_diffrn_orient_matrix_UB_22      0.1023893000
_diffrn_orient_matrix_UB_23      0.0226367000
_diffrn_orient_matrix_UB_31      -0.0856570000
_diffrn_orient_matrix_UB_32      0.0074039000
_diffrn_orient_matrix_UB_33      0.0253362000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.481
_reflns_Friedel_fraction_full    0.496
_reflns_Friedel_fraction_max     0.460
_reflns_number_gt                3202
_reflns_number_total             3329
_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       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_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         0.501
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 973 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.049(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3329
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.132
_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)+(0.0992P)²+13.9654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1793
_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) groups
2. Restrained distances
 Cl9-C25
 1.76 with sigma of 0.02
 Cl7-Cl5 \\sim Cl5-Cl6 \\sim Cl6-Cl7 \\sim Cl2-Cl3 \\sim Cl3-Cl4 \\sim Cl4-Cl2
 with sigma of 0.02
 Cl4-C24 \\sim Cl7-C24 \\sim Cl3-C24 \\sim Cl6-C24 \\sim Cl2-C24 \\sim Cl5-C24
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl7 \\sim Cl3 \\sim Cl6 \\sim Cl2 \\sim Cl5 \\sim Cl4: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C24, Cl4, Cl2, Cl3, Cl7, Cl5, Cl6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H24a)=Sof(Cl7)=Sof(Cl5)=Sof(Cl6)=1-FVAR(1)
 Sof(Cl4)=Sof(Cl2)=Sof(H24)=Sof(Cl3)=FVAR(1)
 Fixed Sof: Cl9(0.66667) H25(0.33333)
6.a Riding coordinates:
 C25(H25)
6.b Ternary CH refined with riding coordinates:
 C23(H23), C24(H24), C24(H24a)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C19(H19), C9(H9), C13(H13), C14(H14), C17(H17), C6(H6), C4(H4),
 C7(H7), C16(H16)
6.d Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C21(H21a,H21b,H21c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.87902(14) 0.92905(15) 0.45141(10) 0.0739(5) Uani 1 1 d . . . . .
Cl4 Cl 0.4648(2) 1.0548(3) 0.58198(15) 0.0868(10) Uani 0.775(7) 1 d D U . A 1
Cl2 Cl 0.6581(3) 1.1934(3) 0.5510(2) 0.1047(13) Uani 0.775(7) 1 d D U . A 1
O1 O 0.5142(3) 0.7195(3) 0.5518(2) 0.0608(12) Uani 1 1 d . . . . .
O2 O 0.5279(4) 0.8883(4) 0.6547(3) 0.0733(17) Uani 1 1 d . . . . .
C20 C 0.6911(4) 0.7886(4) 0.6459(2) 0.0404(11) Uani 1 1 d . . . . .
C10 C 0.7141(3) 0.9709(4) 0.5567(2) 0.0376(11) Uani 1 1 d . . . . .
C3 C 0.5823(4) 0.8417(5) 0.4760(3) 0.0484(13) Uani 1 1 d . . . . .
H3 H 0.537471 0.797804 0.449007 0.058 Uiso 1 1 calc R . . . .
C1 C 0.6427(4) 0.8726(4) 0.5731(2) 0.0390(11) Uani 1 1 d . . . . .
C19 C 0.7536(4) 0.7787(4) 0.6065(2) 0.0404(11) Uani 1 1 d . . . . .
H19 H 0.761018 0.805413 0.569598 0.048 Uiso 1 1 calc R . . . .
C2 C 0.5801(4) 0.8119(4) 0.5323(3) 0.0441(12) Uani 1 1 d . . . . .
C9 C 0.7830(4) 1.0379(4) 0.5955(2) 0.0383(10) Uani 1 1 d . . . . .
H9 H 0.779512 1.019686 0.634149 0.046 Uiso 1 1 calc R . . . .
C18 C 0.8035(4) 0.7314(4) 0.6205(3) 0.0440(12) Uani 1 1 d . . . . .
C5 C 0.7175(4) 1.0005(4) 0.4998(3) 0.0418(11) Uani 1 1 d . . . . .
C12 C 0.5786(4) 0.8422(4) 0.6714(3) 0.0492(13) Uani 1 1 d . . . . .
C8 C 0.8546(4) 1.1283(4) 0.5789(3) 0.0415(11) Uani 1 1 d . . . . .
C11 C 0.6381(4) 0.8366(4) 0.6317(3) 0.0414(11) Uani 1 1 d . . . . .
C13 C 0.5702(5) 0.8049(5) 0.7266(3) 0.0527(14) Uani 1 1 d . . . . .
H13 H 0.530647 0.812497 0.754050 0.063 Uiso 1 1 calc R . . . .
C14 C 0.6193(5) 0.7580(5) 0.7402(3) 0.0535(14) Uani 1 1 d . . . . .
H14 H 0.612249 0.731304 0.777196 0.064 Uiso 1 1 calc R . . . .
C17 C 0.7912(5) 0.6911(5) 0.6752(3) 0.0522(14) Uani 1 1 d . . . . .
H17 H 0.825412 0.658387 0.685069 0.063 Uiso 1 1 calc R . . . .
C6 C 0.7911(5) 1.0946(4) 0.4836(3) 0.0497(13) Uani 1 1 d . . . . .
H6 H 0.793769 1.114924 0.445398 0.060 Uiso 1 1 calc R . . . .
C4 C 0.6498(4) 0.9347(5) 0.4603(3) 0.0473(13) Uani 1 1 d . . . . .
H4 H 0.651006 0.955042 0.422215 0.057 Uiso 1 1 calc R . . . .
C7 C 0.8584(5) 1.1569(4) 0.5215(3) 0.0483(13) Uani 1 1 d . . . . .
H7 H 0.907760 1.219355 0.509468 0.058 Uiso 1 1 calc R . . . .
C16 C 0.7316(5) 0.6976(5) 0.7146(3) 0.0530(14) Uani 1 1 d . . . . .
H16 H 0.724240 0.668850 0.750901 0.064 Uiso 1 1 calc R . . . .
C15 C 0.6799(4) 0.7480(4) 0.7012(3) 0.0475(13) Uani 1 1 d . . . . .
C22 C 0.4343(5) 0.8535(7) 0.6767(4) 0.069(2) Uani 1 1 d . . . . .
H22A H 0.404055 0.887135 0.658196 0.103 Uiso 1 1 calc GR . . . .
H22B H 0.438301 0.865573 0.717627 0.103 Uiso 1 1 calc GR . . . .
H22C H 0.394897 0.783507 0.669512 0.103 Uiso 1 1 calc GR . . . .
C23 C 1.000000 1.000000 0.4280(6) 0.060(3) Uani 1 3 d S T P . .
H23 H 0.999997 0.999998 0.385527 0.072 Uiso 1 3 calc RS T P . .
C24 C 0.5896(6) 1.1022(6) 0.5980(4) 0.077(2) Uani 1 1 d D U . . .
H24 H 0.604594 1.048908 0.591495 0.093 Uiso 0.775(7) 1 calc R . . A 1
H24A H 0.599249 1.044756 0.595850 0.093 Uiso 0.225(7) 1 calc R . . A 2
C21 C 0.4626(7) 0.6450(6) 0.5121(4) 0.078(2) Uani 1 1 d . . . . .
H21A H 0.508591 0.638243 0.487459 0.118 Uiso 1 1 calc GR . . . .
H21B H 0.421330 0.661245 0.488955 0.118 Uiso 1 1 calc GR . . . .
H21C H 0.421809 0.583617 0.532058 0.118 Uiso 1 1 calc GR . . . .
Cl3 Cl 0.6138(4) 1.1352(3) 0.66659(15) 0.1000(13) Uani 0.775(7) 1 d D U . A 1
Cl8 Cl 1.000000 1.000000 0.59560(14) 0.0696(8) Uani 1 3 d S T P B .
Cl9 Cl 0.9017(8) 0.9471(7) 0.7034(3) 0.256(8) Uani 0.6667 1 d D . . B 1
C25 C 1.000000 1.000000 0.6663(9) 0.183(17) Uani 1 3 d DS T P . .
H25 H 0.941530 0.976600 0.684520 0.220 Uiso 0.3333 1 d R . . B 2
Cl7 Cl 0.5229(18) 1.1092(14) 0.6602(9) 0.174(12) Uani 0.225(7) 1 d D U . A 2
Cl5 Cl 0.536(2) 1.123(3) 0.5404(9) 0.28(2) Uani 0.225(7) 1 d D U . A 2
Cl6 Cl 0.7007(11) 1.2235(11) 0.6091(12) 0.169(10) Uani 0.225(7) 1 d D U . 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
Cl1 C23 1.761(5) . ?
Cl4 C24 1.773(8) . ?
Cl2 C24 1.713(9) . ?
O1 C2 1.386(8) . ?
O1 C21 1.408(10) . ?
O2 C12 1.389(8) . ?
O2 C22 1.400(8) . ?
C20 C19 1.424(8) . ?
C20 C11 1.428(8) . ?
C20 C15 1.425(8) . ?
C10 C1 1.449(7) . ?
C10 C9 1.413(8) . ?
C10 C5 1.415(8) . ?
C3 C2 1.404(9) . ?
C3 C4 1.373(10) . ?
C1 C2 1.371(8) . ?
C1 C11 1.485(8) . ?
C19 C18 1.377(8) . ?
C9 C8 1.369(8) . ?
C18 C8 1.493(8) 2_765 ?
C18 C17 1.410(9) . ?
C5 C6 1.413(8) . ?
C5 C4 1.411(9) . ?
C12 C11 1.365(8) . ?
C12 C13 1.407(10) . ?
C8 C7 1.418(9) . ?
C13 C14 1.360(11) . ?
C14 C15 1.397(9) . ?
C17 C16 1.365(10) . ?
C6 C7 1.365(9) . ?
C16 C15 1.438(10) . ?
C24 Cl3 1.683(9) . ?
C24 Cl7 1.844(13) . ?
C24 Cl5 1.718(18) . ?
C24 Cl6 1.868(14) . ?
Cl8 C25 1.67(2) . ?
Cl9 Cl9 2.34(2) 3_675 ?
Cl9 Cl9 2.343(19) 2_765 ?
Cl9 C25 1.610(13) . ?

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
C2 O1 C21 118.9(6) . . ?
C12 O2 C22 117.9(6) . . ?
C19 C20 C11 122.4(5) . . ?
C19 C20 C15 118.8(5) . . ?
C15 C20 C11 118.8(5) . . ?
C9 C10 C1 122.3(5) . . ?
C9 C10 C5 118.4(5) . . ?
C5 C10 C1 119.3(5) . . ?
C4 C3 C2 119.6(6) . . ?
C10 C1 C11 121.5(5) . . ?
C2 C1 C10 118.3(5) . . ?
C2 C1 C11 120.1(5) . . ?
C18 C19 C20 121.9(5) . . ?
O1 C2 C3 123.3(5) . . ?
C1 C2 O1 114.3(6) . . ?
C1 C2 C3 122.5(5) . . ?
C8 C9 C10 122.0(5) . . ?
C19 C18 C8 120.3(6) . 2_765 ?
C19 C18 C17 118.6(6) . . ?
C17 C18 C8 121.1(5) . 2_765 ?
C6 C5 C10 118.8(5) . . ?
C4 C5 C10 119.5(5) . . ?
C4 C5 C6 121.7(6) . . ?
O2 C12 C13 121.7(6) . . ?
C11 C12 O2 116.4(6) . . ?
C11 C12 C13 121.9(6) . . ?
C9 C8 C18 120.7(5) . 3_675 ?
C9 C8 C7 119.2(6) . . ?
C7 C8 C18 120.1(5) . 3_675 ?
C20 C11 C1 119.7(5) . . ?
C12 C11 C20 119.1(6) . . ?
C12 C11 C1 121.0(5) . . ?
C14 C13 C12 119.3(6) . . ?
C13 C14 C15 121.5(6) . . ?
C16 C17 C18 122.1(6) . . ?
C7 C6 C5 121.6(6) . . ?
C3 C4 C5 120.9(6) . . ?
C6 C7 C8 120.0(5) . . ?
C17 C16 C15 120.2(6) . . ?
C20 C15 C16 118.4(6) . . ?
C14 C15 C20 119.2(6) . . ?
C14 C15 C16 122.4(6) . . ?
Cl1 C23 Cl1 110.6(4) . 2_765 ?
Cl1 C23 Cl1 110.6(4) . 3_675 ?
Cl1 C23 Cl1 110.6(4) 3_675 2_765 ?
Cl2 C24 Cl4 108.9(5) . . ?
Cl3 C24 Cl4 111.7(5) . . ?
Cl3 C24 Cl2 114.1(5) . . ?
Cl7 C24 Cl6 95.9(9) . . ?
Cl5 C24 Cl7 105.3(12) . . ?
Cl5 C24 Cl6 102.4(11) . . ?
Cl9 Cl9 Cl9 60.001(4) 2_765 3_675 ?
C25 Cl9 Cl9 43.3(5) . 2_765 ?
C25 Cl9 Cl9 43.3(5) . 3_675 ?
Cl9 C25 Cl8 122.8(8) . . ?
Cl9 C25 Cl8 122.8(8) 2_765 . ?
Cl9 C25 Cl8 122.8(8) 3_675 . ?
Cl9 C25 Cl9 93.4(10) 3_675 2_765 ?
Cl9 C25 Cl9 93.4(10) . 2_765 ?
Cl9 C25 Cl9 93.4(10) . 3_675 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C12 C11 C20 -179.0(6) . . . . ?
O2 C12 C11 C1 -3.7(8) . . . . ?
O2 C12 C13 C14 178.1(6) . . . . ?
C20 C19 C18 C8 -177.3(5) . . . 2_765 ?
C20 C19 C18 C17 0.6(8) . . . . ?
C10 C1 C2 O1 -179.8(5) . . . . ?
C10 C1 C2 C3 -0.6(8) . . . . ?
C10 C1 C11 C20 -91.8(6) . . . . ?
C10 C1 C11 C12 92.9(6) . . . . ?
C10 C9 C8 C18 -178.3(5) . . . 3_675 ?
C10 C9 C8 C7 1.8(8) . . . . ?
C10 C5 C6 C7 0.0(9) . . . . ?
C10 C5 C4 C3 -1.5(8) . . . . ?
C1 C10 C9 C8 175.4(5) . . . . ?
C1 C10 C5 C6 -176.4(5) . . . . ?
C1 C10 C5 C4 1.5(7) . . . . ?
C19 C20 C11 C1 3.8(8) . . . . ?
C19 C20 C11 C12 179.1(5) . . . . ?
C19 C20 C15 C14 179.5(5) . . . . ?
C19 C20 C15 C16 -0.7(8) . . . . ?
C19 C18 C17 C16 0.0(10) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C2 C1 C11 C20 86.4(6) . . . . ?
C2 C1 C11 C12 -88.9(7) . . . . ?
C9 C10 C1 C2 -178.5(5) . . . . ?
C9 C10 C1 C11 -0.3(7) . . . . ?
C9 C10 C5 C6 1.9(8) . . . . ?
C9 C10 C5 C4 179.7(5) . . . . ?
C9 C8 C7 C6 0.1(9) . . . . ?
C18 C8 C7 C6 -179.8(6) 3_675 . . . ?
C18 C17 C16 C15 -0.9(10) . . . . ?
C5 C10 C1 C2 -0.4(7) . . . . ?
C5 C10 C1 C11 177.8(5) . . . . ?
C5 C10 C9 C8 -2.8(7) . . . . ?
C5 C6 C7 C8 -1.0(10) . . . . ?
C12 C13 C14 C15 1.7(9) . . . . ?
C8 C18 C17 C16 177.9(6) 2_765 . . . ?
C11 C20 C19 C18 -179.3(5) . . . . ?
C11 C20 C15 C14 -1.4(8) . . . . ?
C11 C20 C15 C16 178.4(5) . . . . ?
C11 C1 C2 O1 1.9(8) . . . . ?
C11 C1 C2 C3 -178.9(5) . . . . ?
C11 C12 C13 C14 -3.0(9) . . . . ?
C13 C12 C11 C20 2.1(9) . . . . ?
C13 C12 C11 C1 177.4(6) . . . . ?
C13 C14 C15 C20 0.5(9) . . . . ?
C13 C14 C15 C16 -179.3(6) . . . . ?
C17 C16 C15 C20 1.3(9) . . . . ?
C17 C16 C15 C14 -179.0(6) . . . . ?
C6 C5 C4 C3 176.2(6) . . . . ?
C4 C3 C2 O1 179.7(6) . . . . ?
C4 C3 C2 C1 0.6(9) . . . . ?
C4 C5 C6 C7 -177.8(6) . . . . ?
C15 C20 C19 C18 -0.3(8) . . . . ?
C15 C20 C11 C1 -175.2(5) . . . . ?
C15 C20 C11 C12 0.1(8) . . . . ?
C22 O2 C12 C11 145.5(7) . . . . ?
C22 O2 C12 C13 -35.5(11) . . . . ?
C21 O1 C2 C3 15.6(10) . . . . ?
C21 O1 C2 C1 -165.2(7) . . . . ?
Cl9 Cl9 C25 Cl8 -133.2(6) 3_675 . . . ?
Cl9 Cl9 C25 Cl8 133.2(6) 2_765 . . . ?
Cl9 Cl9 C25 Cl9 -93.6(12) 2_765 . . 3_675 ?
Cl9 Cl9 C25 Cl9 93.6(12) 3_675 . . 2_765 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_mh013
_database_code_depnum_ccdc_archive 'CCDC 1873111'
_audit_update_record             
;
2018-10-17 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;
_audit_creation_date             2018-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        4
_chemical_formula_moiety         'C88 H64 O8, 3(C H Cl3)'
_chemical_formula_sum            'C91 H67 Cl9 O8'
_chemical_formula_weight         1607.49
_chemical_absolute_configuration R
_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'
Cl Cl 0.3639 0.7018 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.0331(2)
_cell_length_b                   23.3943(3)
_cell_length_c                   20.8429(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7817.82(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15856
_cell_measurement_temperature    120
_cell_measurement_theta_max      76.959
_cell_measurement_theta_min      2.839
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    3.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_preparation       Recrystalization,Luminescent
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49303
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.959
_diffrn_reflns_theta_min         2.839
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  84.00   0.50    3.19    --   39.20 -99.00 -60.00  176
  2  ω     32.00  69.00   0.50   18.00    --  114.32 -30.00  90.00   74
  3  ω     32.00  69.00   0.50   18.00    --  114.32 -30.00  60.00   74
  4  ω     35.00  77.00   0.50   18.00    --  114.32 -45.00  30.00   84
  5  ω     35.00  77.00   0.50   18.00    --  114.32 -45.00 -60.00   84
  6  ω     35.00  77.00   0.50   18.00    --  114.32 -45.00 -90.00   84
  7  ω     32.00  69.00   0.50   18.00    --  114.32 -30.00-180.00   74
  8  ω     34.00 109.00   0.50   18.00    --  114.32 -94.00-180.00  150
  9  ω     32.00  69.00   0.50   18.00    --  114.32 -30.00 -30.00   74
 10  ω     32.00  69.00   0.50   18.00    --  114.32 -30.00 -60.00   74
 11  ω     85.00 178.00   0.50   18.00    --  114.32  45.00 -60.00  186
 12  ω     77.00 169.00   0.50   18.00    --  114.32  30.00  90.00  184
 13  ω    -98.00 -19.00   0.50   18.00    --  -94.50 135.00 -75.00  158
 14  ω    -99.00 -19.00   0.50   18.00    --  -94.50  58.00-128.00  160
 15  ω   -115.00  -4.00   0.50    3.19    --  -39.20 -77.00 -30.00  222
 16  ω   -115.00 -64.00   0.50    3.19    --  -39.20-135.00-141.00  102
 17  ω    -98.00 -19.00   0.50   18.00    --  -94.50 134.00 104.00  158
 18  ω    -98.00 -15.00   0.50    3.19    --  -39.20 134.00 104.00  166
 19  ω   -114.00 -11.00   0.50    3.19    --  -39.20 -58.00  91.00  206
 20  ω   -117.00 -70.00   0.50    3.19    --  -39.20-125.00  60.00   94
 21  ω   -117.00 -70.00   0.50    3.19    --  -39.20-125.00 120.00   94
 22  ω   -115.00  -4.00   0.50    3.19    --  -39.20 -77.00  60.00  222
 23  ω   -117.00 -70.00   0.50    3.19    --  -39.20-125.00-150.00   94
 24  ω   -115.00 -12.00   0.50    3.19    --  -39.20 -57.00-150.00  206
 25  ω   -170.00 -65.00   0.50   18.00    --  -94.50 -61.00 -88.00  210
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0308208000
_diffrn_orient_matrix_UB_12      -0.0427146000
_diffrn_orient_matrix_UB_13      0.0499091000
_diffrn_orient_matrix_UB_21      -0.0906852000
_diffrn_orient_matrix_UB_22      0.0145734000
_diffrn_orient_matrix_UB_23      -0.0172609000
_diffrn_orient_matrix_UB_31      0.0002587000
_diffrn_orient_matrix_UB_32      -0.0470594000
_diffrn_orient_matrix_UB_33      -0.0507026000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.882
_reflns_number_gt                13804
_reflns_number_total             15871
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_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         0.729
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 5378 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.083(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         15856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0891
_refine_ls_restrained_S_all      1.032
_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)+(0.1658P)²+7.6398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2560
_refine_ls_wR_factor_ref         0.2638
_refine_special_details          SQUEEZE
_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) groups
2. Others
 Sof(Cl7)=Sof(Cl9)=Sof(Cl8)=Sof(C4)=Sof(H4)=1-FVAR(1)
 Sof(Cl5)=Sof(Cl6)=Sof(Cl4)=Sof(C1)=Sof(H1)=FVAR(1)
 Sof(H9B)=Sof(Cl5A)=Sof(Cl4A)=Sof(Cl6A)=1-FVAR(2)
 Sof(Cl0A)=Sof(Cl1A)=Sof(Cl10)=Sof(H9A)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C14(H14), C9(H9A), C9(H9B), C1(H1), C4(H4)
3.b Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00P(H00P), C00R(H00R), C00T(H00T), C00V(H00V), C014(H014),
 C017(H017), C018(H018), C019(H019), C01B(H01B), C01G(H01G), C01I(H01I),
 C01L(H01L), C01M(H01M), C01N(H01N), C01R(H01R), C01S(H01S), C01T(H01T),
 C01U(H01U), C01V(H01V), C01W(H01W), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C025(H025), C027(H027), C028(H028), C02B(H02B), C02E(H02E),
 C02G(H02G), C02K(H02K), C02M(H02M), C02P(H02P), C02R(H02S), C02U(H02W),
 C02V(H02X), C02W(H02Y), C02Y(H02Z), C02Z(H02)
3.c Idealised Me refined as rotating group:
 C01O(H01A,H01C,H01D), C02H(H02A,H02C,H02D), C02I(H02F,H02H,H02I), C02O(H02J,
 H02L,H02N), C02Q(H02O,H02Q,H02R), C02S(H02T,H02U,H02V), C030(H03A,H03B,H03C),
 C031(H03D,H03E,H03F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O005 O 0.2030(3) 0.5358(2) 0.4558(2) 0.0457(10) Uani 1 1 d . . . . .
O007 O 1.0223(3) 0.5951(2) 0.5289(3) 0.0537(11) Uani 1 1 d . . . . .
O008 O 0.8538(3) 0.5809(2) 0.3890(2) 0.0519(11) Uani 1 1 d . . . . .
O009 O 0.1725(3) 0.2878(2) 0.8025(3) 0.0555(12) Uani 1 1 d . . . . .
O00A O 0.3772(3) 0.65253(19) 0.5025(2) 0.0504(11) Uani 1 1 d . . . . .
O00C O 0.8366(4) 0.2381(2) 0.8714(3) 0.0607(13) Uani 1 1 d . . . . .
O00D O 0.9934(3) 0.2284(3) 0.7234(3) 0.0708(16) Uani 1 1 d . . . . .
O00E O 0.3196(4) 0.1590(2) 0.7633(3) 0.0700(15) Uani 1 1 d . . . . .
C00F C 0.2811(4) 0.5213(3) 0.4390(3) 0.0393(11) Uani 1 1 d . . . . .
C00G C 0.2369(4) 0.4430(3) 0.6352(3) 0.0425(13) Uani 1 1 d . . . . .
C00H C 0.2919(4) 0.2489(3) 0.7220(3) 0.0479(14) Uani 1 1 d . . . . .
C00I C 0.8798(4) 0.5741(3) 0.5181(3) 0.0406(12) Uani 1 1 d . . . . .
C00J C 0.9009(4) 0.5260(3) 0.4747(3) 0.0411(12) Uani 1 1 d . . . . .
C00K C 0.3452(4) 0.5378(3) 0.4798(3) 0.0407(12) Uani 1 1 d . . . . .
C00L C 0.9296(4) 0.4729(3) 0.4993(3) 0.0434(13) Uani 1 1 d . . . . .
C00M C 0.2317(4) 0.3800(3) 0.6282(3) 0.0456(13) Uani 1 1 d . . . . .
C00N C 0.9352(4) 0.4630(3) 0.5659(3) 0.0457(13) Uani 1 1 d . . . . .
H00N H 0.923716 0.493420 0.594782 0.055 Uiso 1 1 calc R . . . .
C00O C 0.4181(5) 0.3097(3) 0.8633(4) 0.0511(15) Uani 1 1 d . . . . .
C00P C 0.2688(3) 0.4751(3) 0.5858(3) 0.0380(11) Uani 1 1 d . . . . .
H00P H 0.280400 0.456777 0.546144 0.046 Uiso 1 1 calc R . . . .
C00Q C 0.7758(4) 0.6347(3) 0.5726(3) 0.0446(13) Uani 1 1 d . . . . .
C00R C 0.2246(4) 0.5270(3) 0.6997(3) 0.0472(14) Uani 1 1 d . . . . .
H00R H 0.207271 0.544996 0.738364 0.057 Uiso 1 1 calc R . . . .
C00S C 0.3225(4) 0.5669(3) 0.5409(3) 0.0387(11) Uani 1 1 d . . . . .
C00T C 0.6907(4) 0.6480(3) 0.5844(4) 0.0527(16) Uani 1 1 d . . . . .
H00T H 0.676724 0.680216 0.610004 0.063 Uiso 1 1 calc R . . . .
C00U C 0.9489(4) 0.4266(3) 0.4565(3) 0.0474(14) Uani 1 1 d . . . . .
C00V C 0.2813(4) 0.6196(3) 0.6588(3) 0.0469(14) Uani 1 1 d . . . . .
H00V H 0.267089 0.638101 0.697848 0.056 Uiso 1 1 calc R . . . .
C00W C 0.2625(4) 0.5607(3) 0.6503(3) 0.0411(12) Uani 1 1 d . . . . .
C00X C 0.9537(4) 0.3997(3) 0.6612(4) 0.0534(16) Uani 1 1 d . . . . .
C00Y C 0.7943(4) 0.5879(3) 0.5326(3) 0.0410(12) Uani 1 1 d . . . . .
C00Z C 0.8521(4) 0.2440(3) 0.7369(4) 0.0502(15) Uani 1 1 d . . . . .
C011 C 0.8879(4) 0.5310(3) 0.4094(3) 0.0436(13) Uani 1 1 d . . . . .
C012 C 0.2852(3) 0.5345(3) 0.5915(3) 0.0382(11) Uani 1 1 d . . . . .
C014 C 0.6985(4) 0.2555(3) 0.7573(3) 0.0471(14) Uani 1 1 d . . . . .
H014 H 0.709662 0.285447 0.786838 0.057 Uiso 1 1 calc R . . . .
C015 C 0.2938(5) 0.1908(3) 0.7119(4) 0.0558(16) Uani 1 1 d . . . . .
C016 C 0.5482(4) 0.2644(3) 0.7863(3) 0.0483(14) Uani 1 1 d . . . . .
C017 C 0.2712(5) 0.3250(3) 0.8823(4) 0.0578(17) Uani 1 1 d . . . . .
H017 H 0.227625 0.338633 0.909136 0.069 Uiso 1 1 calc R . . . .
C018 C 0.2989(4) 0.4906(3) 0.3825(3) 0.0492(15) Uani 1 1 d . . . . .
H018 H 0.255439 0.481500 0.353298 0.059 Uiso 1 1 calc R . . . .
C019 C 0.2134(4) 0.4718(3) 0.6927(3) 0.0458(13) Uani 1 1 d . . . . .
H019 H 0.189008 0.450534 0.726710 0.055 Uiso 1 1 calc R . . . .
C01A C 0.2628(4) 0.2851(3) 0.6703(3) 0.0470(14) Uani 1 1 d . . . . .
C01B C 0.9184(4) 0.3508(3) 0.6857(4) 0.0531(16) Uani 1 1 d . . . . .
H01B H 0.899825 0.321673 0.657382 0.064 Uiso 1 1 calc R . . . .
C01C C 0.9572(4) 0.4099(3) 0.5901(4) 0.0512(15) Uani 1 1 d . . . . .
C01D C 0.7670(4) 0.2296(3) 0.7247(3) 0.0477(14) Uani 1 1 d . . . . .
C01E C 0.3990(4) 0.2807(3) 0.8040(3) 0.0472(14) Uani 1 1 d . . . . .
C01F C 0.2512(4) 0.2970(3) 0.8232(4) 0.0499(15) Uani 1 1 d . . . . .
C01G C 0.2591(4) 0.3456(3) 0.6776(3) 0.0453(13) Uani 1 1 d . . . . .
H01G H 0.275656 0.362393 0.717057 0.054 Uiso 1 1 calc R . . . .
C01I C 0.8422(4) 0.6662(3) 0.6006(3) 0.0495(15) Uani 1 1 d . . . . .
H01I H 0.829812 0.697566 0.628012 0.059 Uiso 1 1 calc R . . . .
C01J C 0.9425(4) 0.6069(3) 0.5461(3) 0.0467(14) Uani 1 1 d . . . . .
C01K C 0.3139(4) 0.2750(3) 0.7835(3) 0.0462(14) Uani 1 1 d . . . . .
C01L C 0.4654(4) 0.2594(3) 0.7674(3) 0.0453(13) Uani 1 1 d . . . . .
H01L H 0.453357 0.240647 0.728010 0.054 Uiso 1 1 calc R . . . .
C01M C 0.9823(5) 0.4434(4) 0.7029(4) 0.066(2) Uani 1 1 d . . . . .
H01M H 1.007623 0.476871 0.685865 0.079 Uiso 1 1 calc R . . . .
C01N C 0.5027(4) 0.3168(3) 0.8812(4) 0.0496(15) Uani 1 1 d . . . . .
H01N H 0.516119 0.337041 0.919363 0.059 Uiso 1 1 calc R . . . .
C01O C 1.0819(5) 0.5894(4) 0.5789(4) 0.0628(19) Uani 1 1 d . . . . .
H01A H 1.134628 0.575366 0.561066 0.094 Uiso 1 1 calc GR . . . .
H01C H 1.061218 0.562146 0.610929 0.094 Uiso 1 1 calc GR . . . .
H01D H 1.090998 0.626608 0.599288 0.094 Uiso 1 1 calc GR . . . .
C01P C 0.3396(4) 0.6232(3) 0.5517(3) 0.0412(12) Uani 1 1 d . . . . .
C01Q C 0.9095(4) 0.3433(3) 0.7532(4) 0.0497(14) Uani 1 1 d . . . . .
C01R C 0.4955(4) 0.5445(3) 0.5036(3) 0.0471(14) Uani 1 1 d . . . . .
H01R H 0.483596 0.567743 0.539825 0.057 Uiso 1 1 calc R . . . .
C01S C 0.7276(4) 0.5537(3) 0.5075(3) 0.0443(13) Uani 1 1 d . . . . .
H01S H 0.740822 0.521531 0.481622 0.053 Uiso 1 1 calc R . . . .
C01T C 0.3509(5) 0.3322(3) 0.9003(3) 0.0504(15) Uani 1 1 d . . . . .
H01T H 0.362832 0.352694 0.938577 0.060 Uiso 1 1 calc R . . . .
C01U C 0.5661(4) 0.2944(3) 0.8436(4) 0.0504(15) Uani 1 1 d . . . . .
H01U H 0.622505 0.299236 0.856581 0.060 Uiso 1 1 calc R . . . .
C01V C 0.9406(4) 0.4366(3) 0.3894(4) 0.0494(14) Uani 1 1 d . . . . .
H01V H 0.956290 0.407723 0.359687 0.059 Uiso 1 1 calc R . . . .
C01W C 0.9104(4) 0.4867(3) 0.3680(4) 0.0508(15) Uani 1 1 d . . . . .
H01W H 0.904170 0.492161 0.323097 0.061 Uiso 1 1 calc R . . . .
C01X C 0.6178(4) 0.2392(3) 0.7480(4) 0.0492(14) Uani 1 1 d . . . . .
C01Y C 0.2068(5) 0.3548(3) 0.5698(4) 0.0545(16) Uani 1 1 d . . . . .
H01Y H 0.187989 0.378339 0.535534 0.065 Uiso 1 1 calc R . . . .
C01Z C 0.6290(4) 0.6148(3) 0.5589(4) 0.0594(19) Uani 1 1 d . . . . .
H01Z H 0.572558 0.624554 0.567633 0.071 Uiso 1 1 calc R . . . .
C020 C 0.9230(4) 0.6523(3) 0.5889(4) 0.0503(15) Uani 1 1 d . . . . .
H020 H 0.966587 0.672973 0.609399 0.060 Uiso 1 1 calc R . . . .
C021 C 0.3199(5) 0.6499(3) 0.6110(3) 0.0504(15) Uani 1 1 d . . . . .
H021 H 0.333558 0.689019 0.617613 0.060 Uiso 1 1 calc R . . . .
C022 C 0.8752(4) 0.2917(3) 0.7806(4) 0.0496(14) Uani 1 1 d . . . . .
C023 C 0.4283(4) 0.5236(3) 0.4659(3) 0.0479(14) Uani 1 1 d . . . . .
C024 C 0.2395(5) 0.2606(3) 0.6120(4) 0.0558(16) Uani 1 1 d . . . . .
C025 C 0.2095(5) 0.2965(3) 0.5620(4) 0.0595(18) Uani 1 1 d . . . . .
H025 H 0.191138 0.279970 0.522822 0.071 Uiso 1 1 calc R . . . .
C026 C 0.6459(4) 0.5659(3) 0.5195(4) 0.0509(15) Uani 1 1 d . . . . .
C027 C 0.9762(5) 0.3649(3) 0.5470(4) 0.0557(17) Uani 1 1 d . . . . .
H027 H 0.990930 0.328364 0.563387 0.067 Uiso 1 1 calc R . . . .
C028 C 0.2708(5) 0.1662(3) 0.6516(5) 0.064(2) Uani 1 1 d . . . . .
H028 H 0.274453 0.126063 0.645446 0.077 Uiso 1 1 calc R . . . .
C029 C 0.8696(5) 0.2885(3) 0.8469(4) 0.0610(18) Uani 1 1 d . . . . .
C02A C 0.7486(5) 0.1870(3) 0.6780(4) 0.0530(16) Uani 1 1 d . . . . .
C02B C 0.6640(5) 0.1722(3) 0.6663(4) 0.0574(17) Uani 1 1 d . . . . .
H02B H 0.650799 0.144981 0.634128 0.069 Uiso 1 1 calc R . . . .
C02C C 0.5758(4) 0.5324(3) 0.4895(4) 0.0544(16) Uani 1 1 d . . . . .
C02D C 0.4465(4) 0.4893(3) 0.4120(4) 0.0535(16) Uani 1 1 d . . . . .
C02E C 0.9736(5) 0.3736(3) 0.4812(4) 0.0570(17) Uani 1 1 d . . . . .
H02E H 0.988531 0.343566 0.452784 0.068 Uiso 1 1 calc R . . . .
C02F C 0.9131(5) 0.2149(3) 0.7047(5) 0.0616(19) Uani 1 1 d . . . . .
C02G C 0.6020(5) 0.1969(3) 0.7010(4) 0.0568(17) Uani 1 1 d . . . . .
H02G H 0.546060 0.185436 0.693380 0.068 Uiso 1 1 calc R . . . .
C02H C 0.8146(6) 0.5811(4) 0.3266(4) 0.0633(19) Uani 1 1 d . . . . .
H02A H 0.857646 0.581579 0.293217 0.095 Uiso 1 1 calc GR . . . .
H02C H 0.779380 0.615108 0.322447 0.095 Uiso 1 1 calc GR . . . .
H02D H 0.780260 0.546706 0.321847 0.095 Uiso 1 1 calc GR . . . .
C02I C 0.1347(4) 0.5143(4) 0.4187(4) 0.063(2) Uani 1 1 d . . . . .
H02F H 0.142986 0.524060 0.373429 0.095 Uiso 1 1 calc GR . . . .
H02H H 0.082526 0.531366 0.433968 0.095 Uiso 1 1 calc GR . . . .
H02I H 0.131719 0.472611 0.423282 0.095 Uiso 1 1 calc GR . . . .
C02K C 0.3799(4) 0.4736(3) 0.3697(4) 0.0546(17) Uani 1 1 d . . . . .
H02K H 0.391371 0.451447 0.332576 0.066 Uiso 1 1 calc R . . . .
C02L C 0.9355(5) 0.3869(4) 0.7933(4) 0.0622(19) Uani 1 1 d . . . . .
C02M C 0.8150(5) 0.1612(3) 0.6441(5) 0.0630(19) Uani 1 1 d . . . . .
H02M H 0.803365 0.134220 0.611259 0.076 Uiso 1 1 calc R . . . .
C02O C 0.1070(6) 0.3184(5) 0.8313(5) 0.079(3) Uani 1 1 d . . . . .
H02J H 0.057050 0.315653 0.804320 0.119 Uiso 1 1 calc GR . . . .
H02L H 0.123043 0.358580 0.835890 0.119 Uiso 1 1 calc GR . . . .
H02N H 0.095109 0.302190 0.873673 0.119 Uiso 1 1 calc GR . . . .
C02P C 0.8953(5) 0.3329(3) 0.8871(4) 0.0610(18) Uani 1 1 d . . . . .
H02P H 0.888223 0.330082 0.932237 0.073 Uiso 1 1 calc R . . . .
C02Q C 0.4136(6) 0.7071(3) 0.5162(4) 0.0626(19) Uani 1 1 d . . . . .
H02O H 0.449106 0.718794 0.480302 0.094 Uiso 1 1 calc GR . . . .
H02Q H 0.447269 0.704377 0.555345 0.094 Uiso 1 1 calc GR . . . .
H02R H 0.369245 0.735368 0.522437 0.094 Uiso 1 1 calc GR . . . .
C02R C 0.9735(5) 0.4374(4) 0.7662(5) 0.067(2) Uani 1 1 d . . . . .
H02S H 0.992648 0.466808 0.793975 0.080 Uiso 1 1 calc R . . . .
C02S C 0.8355(7) 0.2329(5) 0.9401(4) 0.078(3) Uani 1 1 d . . . . .
H02T H 0.812386 0.195624 0.951983 0.117 Uiso 1 1 calc GR . . . .
H02U H 0.800912 0.263338 0.958381 0.117 Uiso 1 1 calc GR . . . .
H02V H 0.892511 0.236204 0.956658 0.117 Uiso 1 1 calc GR . . . .
C02U C 0.9312(6) 0.3807(3) 0.8602(4) 0.0623(19) Uani 1 1 d . . . . .
H02W H 0.953111 0.409813 0.887156 0.075 Uiso 1 1 calc R . . . .
C02V C 0.8959(5) 0.1748(4) 0.6582(5) 0.066(2) Uani 1 1 d . . . . .
H02X H 0.940253 0.156557 0.635979 0.080 Uiso 1 1 calc R . . . .
C02W C 0.5300(5) 0.4719(4) 0.4022(4) 0.063(2) Uani 1 1 d . . . . .
H02Y H 0.542403 0.444653 0.369778 0.076 Uiso 1 1 calc R . . . .
C02Y C 0.2438(6) 0.2001(3) 0.6033(5) 0.065(2) Uani 1 1 d . . . . .
H02Z H 0.227785 0.183620 0.563468 0.079 Uiso 1 1 calc R . . . .
C02Z C 0.5928(5) 0.4939(4) 0.4386(5) 0.066(2) Uani 1 1 d . . . . .
H02 H 0.648807 0.483198 0.429772 0.080 Uiso 1 1 calc R . . . .
C030 C 1.0598(6) 0.2042(5) 0.6879(8) 0.102(4) Uani 1 1 d . . . . .
H03A H 1.043083 0.200159 0.642874 0.153 Uiso 1 1 calc GR . . . .
H03B H 1.073601 0.166547 0.705491 0.153 Uiso 1 1 calc GR . . . .
H03C H 1.108789 0.229177 0.690621 0.153 Uiso 1 1 calc GR . . . .
C031 C 0.3022(10) 0.0988(3) 0.7619(5) 0.094(4) Uani 1 1 d . . . . .
H03D H 0.269116 0.089744 0.723691 0.141 Uiso 1 1 calc GR . . . .
H03E H 0.270961 0.088075 0.800436 0.141 Uiso 1 1 calc GR . . . .
H03F H 0.354831 0.077472 0.760544 0.141 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.44521(16) 0.42474(9) 0.75642(13) 0.0774(6) Uani 1 1 d . . . . .
Cl2 Cl 0.42675(18) 0.54747(11) 0.75692(15) 0.0906(8) Uani 1 1 d . . . . .
Cl3 Cl 0.5315(2) 0.49283(17) 0.66355(18) 0.1135(11) Uani 1 1 d . . . . .
C14 C 0.4402(5) 0.4857(4) 0.7105(4) 0.065(2) Uani 1 1 d . . . . .
H14 H 0.391425 0.482194 0.680821 0.078 Uiso 1 1 calc R . . . .
Cl0A Cl 0.4438(6) 0.3874(4) 0.5117(3) 0.0709(19) Uani 0.417(11) 1 d . . P A 1
Cl1A Cl 0.4890(8) 0.3272(5) 0.6232(4) 0.110(3) Uani 0.417(11) 1 d . . P A 1
Cl10 Cl 0.5256(9) 0.2815(4) 0.5007(5) 0.136(5) Uani 0.417(11) 1 d . . P A 1
C9 C 0.4371(9) 0.3216(5) 0.5543(7) 0.102(4) Uani 1 1 d . . . . .
H9A H 0.380944 0.303005 0.556225 0.123 Uiso 0.417(11) 1 calc R . P A 1
H9B H 0.387078 0.321447 0.582982 0.123 Uiso 0.583(11) 1 calc R . P A 2
Cl5 Cl 0.6746(3) 0.4075(2) 0.5313(3) 0.0886(15) Uani 0.563(6) 1 d . . P B 1
Cl6 Cl 0.7479(5) 0.3031(3) 0.5827(3) 0.122(3) Uani 0.563(6) 1 d . . P B 1
Cl7 Cl 0.7462(3) 0.4697(2) 0.6519(3) 0.0698(14) Uani 0.437(6) 1 d . . P B 2
Cl9 Cl 0.6829(7) 0.3552(3) 0.6563(4) 0.112(3) Uani 0.437(6) 1 d . . P B 2
Cl8 Cl 0.7492(5) 0.3947(4) 0.5412(5) 0.109(3) Uani 0.437(6) 1 d . . P B 2
Cl4 Cl 0.7168(8) 0.4024(9) 0.6620(5) 0.236(11) Uani 0.563(6) 1 d . . P B 1
Cl5A Cl 0.4130(7) 0.2724(4) 0.4990(4) 0.162(4) Uani 0.583(11) 1 d . . P A 2
Cl4A Cl 0.4570(8) 0.3912(4) 0.5450(11) 0.201(8) Uani 0.583(11) 1 d . . P A 2
Cl6A Cl 0.5109(6) 0.2897(8) 0.5998(6) 0.181(6) Uani 0.583(11) 1 d . . P A 2
C1 C 0.7414(13) 0.3769(11) 0.5915(8) 0.089(6) Uani 0.563(6) 1 d . . P B 1
H1 H 0.798561 0.391843 0.582046 0.107 Uiso 0.563(6) 1 calc R . P B 1
C4 C 0.702(2) 0.4174(10) 0.6091(14) 0.095(8) Uani 0.437(6) 1 d . . P B 2
H4 H 0.646178 0.431980 0.595812 0.114 Uiso 0.437(6) 1 calc R . P B 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
O005 C00F 1.343(8) . ?
O005 C02I 1.432(8) . ?
O007 C01J 1.357(8) . ?
O007 C01O 1.421(9) . ?
O008 C011 1.358(8) . ?
O008 C02H 1.443(9) . ?
O009 C01F 1.351(9) . ?
O009 C02O 1.405(11) . ?
O00A C01P 1.374(8) . ?
O00A C02Q 1.431(9) . ?
O00C C029 1.389(9) . ?
O00C C02S 1.436(11) . ?
O00D C02F 1.383(10) . ?
O00D C030 1.415(12) . ?
O00E C015 1.368(9) . ?
O00E C031 1.435(10) . ?
C00F C00K 1.390(8) . ?
C00F C018 1.408(9) . ?
C00G C00M 1.483(9) . ?
C00G C00P 1.373(9) . ?
C00G C019 1.425(10) . ?
C00H C015 1.375(10) . ?
C00H C01A 1.448(9) . ?
C00H C01K 1.462(10) . ?
C00I C00J 1.482(9) . ?
C00I C00Y 1.441(8) . ?
C00I C01J 1.392(9) . ?
C00J C00L 1.421(9) . ?
C00J C011 1.382(9) . ?
C00K C00S 1.489(8) . ?
C00K C023 1.403(9) . ?
C00L C00N 1.409(10) . ?
C00L C00U 1.437(9) . ?
C00M C01G 1.379(9) . ?
C00M C01Y 1.412(10) . ?
C00N C01C 1.387(10) . ?
C00O C01E 1.444(10) . ?
C00O C01N 1.416(10) . ?
C00O C01T 1.425(10) . ?
C00P C012 1.418(8) . ?
C00Q C00T 1.420(9) . ?
C00Q C00Y 1.407(9) . ?
C00Q C01I 1.421(9) . ?
C00R C00W 1.432(9) . ?
C00R C019 1.313(10) . ?
C00S C012 1.429(8) . ?
C00S C01P 1.364(9) . ?
C00T C01Z 1.365(10) . ?
C00U C01V 1.425(10) . ?
C00U C02E 1.398(10) . ?
C00V C00W 1.422(9) . ?
C00V C021 1.369(10) . ?
C00W C012 1.419(9) . ?
C00X C01B 1.375(10) . ?
C00X C01C 1.502(11) . ?
C00X C01M 1.419(12) . ?
C00Y C01S 1.434(8) . ?
C00Z C01D 1.430(10) . ?
C00Z C022 1.486(10) . ?
C00Z C02F 1.368(11) . ?
C011 C01W 1.396(10) . ?
C014 C01D 1.426(10) . ?
C014 C01X 1.362(10) . ?
C015 C028 1.432(13) . ?
C016 C01L 1.389(10) . ?
C016 C01U 1.415(10) . ?
C016 C01X 1.493(10) . ?
C017 C01F 1.433(12) . ?
C017 C01T 1.342(11) . ?
C018 C02K 1.383(10) . ?
C01A C01G 1.425(10) . ?
C01A C024 1.393(11) . ?
C01B C01Q 1.424(11) . ?
C01C C027 1.417(11) . ?
C01D C02A 1.423(10) . ?
C01E C01K 1.436(9) . ?
C01E C01L 1.402(10) . ?
C01F C01K 1.400(10) . ?
C01I C020 1.358(10) . ?
C01J C020 1.423(10) . ?
C01M C02R 1.335(13) . ?
C01N C01U 1.387(10) . ?
C01P C021 1.421(9) . ?
C01Q C022 1.445(9) . ?
C01Q C02L 1.382(12) . ?
C01R C023 1.420(9) . ?
C01R C02C 1.351(10) . ?
C01S C026 1.365(9) . ?
C01V C01W 1.344(10) . ?
C01X C02G 1.415(11) . ?
C01Y C025 1.375(11) . ?
C01Z C026 1.435(10) . ?
C022 C029 1.387(12) . ?
C023 C02D 1.410(10) . ?
C024 C025 1.422(11) . ?
C024 C02Y 1.430(10) . ?
C026 C02C 1.506(9) . ?
C027 C02E 1.389(12) . ?
C028 C02Y 1.352(13) . ?
C029 C02P 1.395(12) . ?
C02A C02B 1.421(10) . ?
C02A C02M 1.413(10) . ?
C02B C02G 1.358(11) . ?
C02C C02Z 1.419(11) . ?
C02D C02K 1.434(10) . ?
C02D C02W 1.415(11) . ?
C02F C02V 1.376(13) . ?
C02L C02R 1.444(11) . ?
C02L C02U 1.403(12) . ?
C02M C02V 1.367(12) . ?
C02P C02U 1.378(11) . ?
C02W C02Z 1.361(11) . ?
Cl1 C14 1.719(8) . ?
Cl2 C14 1.753(10) . ?
Cl3 C14 1.769(10) . ?
Cl0A C9 1.781(16) . ?
Cl1A C9 1.665(16) . ?
Cl10 C9 2.034(18) . ?
C9 Cl5A 1.674(16) . ?
C9 Cl4A 1.672(16) . ?
C9 Cl6A 1.690(15) . ?
Cl5 C1 1.797(19) . ?
Cl6 C1 1.74(3) . ?
Cl7 C4 1.67(3) . ?
Cl9 C4 1.78(2) . ?
Cl8 C4 1.69(3) . ?
Cl4 C1 1.63(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
C00F O005 C02I 118.9(5) . . ?
C01J O007 C01O 117.4(6) . . ?
C011 O008 C02H 117.4(6) . . ?
C01F O009 C02O 118.8(7) . . ?
C01P O00A C02Q 118.3(5) . . ?
C029 O00C C02S 116.3(7) . . ?
C02F O00D C030 117.5(8) . . ?
C015 O00E C031 117.4(8) . . ?
O005 C00F C00K 117.3(5) . . ?
O005 C00F C018 122.4(5) . . ?
C00K C00F C018 120.2(6) . . ?
C00P C00G C00M 119.4(6) . . ?
C00P C00G C019 118.1(6) . . ?
C019 C00G C00M 122.5(6) . . ?
C015 C00H C01A 118.0(7) . . ?
C015 C00H C01K 122.8(6) . . ?
C01A C00H C01K 119.1(6) . . ?
C00Y C00I C00J 121.0(5) . . ?
C01J C00I C00J 120.6(5) . . ?
C01J C00I C00Y 118.3(6) . . ?
C00L C00J C00I 121.1(6) . . ?
C011 C00J C00I 120.3(6) . . ?
C011 C00J C00L 118.5(6) . . ?
C00F C00K C00S 118.1(5) . . ?
C00F C00K C023 120.6(6) . . ?
C023 C00K C00S 121.1(5) . . ?
C00J C00L C00U 120.3(6) . . ?
C00N C00L C00J 121.3(6) . . ?
C00N C00L C00U 118.3(6) . . ?
C01G C00M C00G 119.4(6) . . ?
C01G C00M C01Y 119.3(6) . . ?
C01Y C00M C00G 121.0(6) . . ?
C01C C00N C00L 121.4(6) . . ?
C01N C00O C01E 118.9(7) . . ?
C01N C00O C01T 122.6(7) . . ?
C01T C00O C01E 118.5(7) . . ?
C00G C00P C012 122.8(6) . . ?
C00T C00Q C01I 122.3(6) . . ?
C00Y C00Q C00T 118.4(6) . . ?
C00Y C00Q C01I 119.3(6) . . ?
C019 C00R C00W 121.3(6) . . ?
C012 C00S C00K 119.4(5) . . ?
C01P C00S C00K 122.2(5) . . ?
C01P C00S C012 118.3(5) . . ?
C01Z C00T C00Q 120.3(6) . . ?
C01V C00U C00L 117.8(6) . . ?
C02E C00U C00L 120.1(7) . . ?
C02E C00U C01V 122.2(7) . . ?
C021 C00V C00W 120.6(6) . . ?
C00V C00W C00R 122.3(6) . . ?
C012 C00W C00R 119.5(6) . . ?
C012 C00W C00V 118.1(6) . . ?
C01B C00X C01C 121.0(7) . . ?
C01B C00X C01M 120.3(8) . . ?
C01M C00X C01C 118.6(7) . . ?
C00Q C00Y C00I 120.0(5) . . ?
C00Q C00Y C01S 119.5(5) . . ?
C01S C00Y C00I 120.5(6) . . ?
C01D C00Z C022 121.7(6) . . ?
C02F C00Z C01D 118.5(7) . . ?
C02F C00Z C022 119.8(7) . . ?
O008 C011 C00J 116.2(6) . . ?
O008 C011 C01W 123.2(6) . . ?
C00J C011 C01W 120.5(6) . . ?
C00P C012 C00S 122.4(5) . . ?
C00P C012 C00W 116.6(5) . . ?
C00W C012 C00S 121.0(5) . . ?
C01X C014 C01D 123.0(7) . . ?
O00E C015 C00H 115.1(7) . . ?
O00E C015 C028 123.1(7) . . ?
C00H C015 C028 121.7(7) . . ?
C01L C016 C01U 118.4(7) . . ?
C01L C016 C01X 121.9(6) . . ?
C01U C016 C01X 119.7(6) . . ?
C01T C017 C01F 120.7(7) . . ?
C02K C018 C00F 119.9(6) . . ?
C00R C019 C00G 121.5(6) . . ?
C01G C01A C00H 120.9(6) . . ?
C024 C01A C00H 119.8(6) . . ?
C024 C01A C01G 119.3(6) . . ?
C00X C01B C01Q 120.7(7) . . ?
C00N C01C C00X 119.5(7) . . ?
C00N C01C C027 119.4(7) . . ?
C027 C01C C00X 121.0(6) . . ?
C014 C01D C00Z 123.3(7) . . ?
C02A C01D C00Z 119.0(6) . . ?
C02A C01D C014 117.7(6) . . ?
C01K C01E C00O 120.0(6) . . ?
C01L C01E C00O 118.2(6) . . ?
C01L C01E C01K 121.8(6) . . ?
O009 C01F C017 123.8(6) . . ?
O009 C01F C01K 115.1(7) . . ?
C01K C01F C017 121.1(6) . . ?
C00M C01G C01A 121.0(6) . . ?
C020 C01I C00Q 121.1(6) . . ?
O007 C01J C00I 117.2(6) . . ?
O007 C01J C020 121.6(6) . . ?
C00I C01J C020 121.1(6) . . ?
C01E C01K C00H 121.9(6) . . ?
C01F C01K C00H 119.9(6) . . ?
C01F C01K C01E 118.2(7) . . ?
C016 C01L C01E 122.7(7) . . ?
C02R C01M C00X 119.7(7) . . ?
C01U C01N C00O 120.6(7) . . ?
O00A C01P C021 121.8(6) . . ?
C00S C01P O00A 116.6(5) . . ?
C00S C01P C021 121.6(6) . . ?
C01B C01Q C022 122.1(7) . . ?
C02L C01Q C01B 118.4(6) . . ?
C02L C01Q C022 119.5(7) . . ?
C02C C01R C023 122.0(7) . . ?
C026 C01S C00Y 122.2(6) . . ?
C017 C01T C00O 121.5(7) . . ?
C01N C01U C016 121.0(7) . . ?
C01W C01V C00U 120.2(6) . . ?
C01V C01W C011 122.4(7) . . ?
C014 C01X C016 121.6(7) . . ?
C014 C01X C02G 117.6(7) . . ?
C02G C01X C016 120.8(6) . . ?
C025 C01Y C00M 120.5(7) . . ?
C00T C01Z C026 122.6(6) . . ?
C01I C020 C01J 120.0(6) . . ?
C00V C021 C01P 120.3(6) . . ?
C01Q C022 C00Z 118.7(6) . . ?
C029 C022 C00Z 123.7(6) . . ?
C029 C022 C01Q 117.6(7) . . ?
C00K C023 C01R 121.6(6) . . ?
C00K C023 C02D 119.7(6) . . ?
C02D C023 C01R 118.6(6) . . ?
C01A C024 C025 119.2(6) . . ?
C01A C024 C02Y 120.3(7) . . ?
C025 C024 C02Y 120.5(8) . . ?
C01Y C025 C024 120.7(7) . . ?
C01S C026 C01Z 116.9(6) . . ?
C01S C026 C02C 122.1(6) . . ?
C01Z C026 C02C 120.8(6) . . ?
C02E C027 C01C 120.7(7) . . ?
C02Y C028 C015 120.1(7) . . ?
O00C C029 C02P 121.5(8) . . ?
C022 C029 O00C 115.8(7) . . ?
C022 C029 C02P 122.6(7) . . ?
C02B C02A C01D 119.0(7) . . ?
C02M C02A C01D 119.0(7) . . ?
C02M C02A C02B 122.0(7) . . ?
C02G C02B C02A 120.3(8) . . ?
C01R C02C C026 120.8(7) . . ?
C01R C02C C02Z 118.7(7) . . ?
C02Z C02C C026 119.9(6) . . ?
C023 C02D C02K 118.8(6) . . ?
C023 C02D C02W 118.4(6) . . ?
C02W C02D C02K 122.8(7) . . ?
C027 C02E C00U 120.2(7) . . ?
C00Z C02F O00D 114.4(8) . . ?
C00Z C02F C02V 122.9(7) . . ?
C02V C02F O00D 122.7(7) . . ?
C02B C02G C01X 122.3(7) . . ?
C018 C02K C02D 120.5(6) . . ?
C01Q C02L C02R 119.6(8) . . ?
C01Q C02L C02U 120.7(7) . . ?
C02U C02L C02R 119.5(8) . . ?
C02V C02M C02A 120.5(8) . . ?
C02U C02P C029 118.9(8) . . ?
C01M C02R C02L 121.2(8) . . ?
C02P C02U C02L 120.5(8) . . ?
C02M C02V C02F 120.0(8) . . ?
C02Z C02W C02D 120.7(7) . . ?
C028 C02Y C024 120.1(8) . . ?
C02W C02Z C02C 120.9(7) . . ?
Cl1 C14 Cl2 112.5(5) . . ?
Cl1 C14 Cl3 110.3(5) . . ?
Cl2 C14 Cl3 109.2(5) . . ?
Cl0A C9 Cl10 94.7(8) . . ?
Cl1A C9 Cl0A 109.3(9) . . ?
Cl1A C9 Cl10 99.3(9) . . ?
Cl5A C9 Cl6A 104.2(10) . . ?
Cl4A C9 Cl5A 129.3(13) . . ?
Cl4A C9 Cl6A 111.2(12) . . ?
Cl6 C1 Cl5 110.9(13) . . ?
Cl4 C1 Cl5 109.8(15) . . ?
Cl4 C1 Cl6 118.0(14) . . ?
Cl7 C4 Cl9 112.1(18) . . ?
Cl7 C4 Cl8 119(2) . . ?
Cl8 C4 Cl9 106.5(16) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.061 0.070 0.763 60.2 5.9 ?
2 -0.009 0.359 0.169 13.9 -0.0 ?
3 -0.061 0.570 0.737 60.2 5.7 ?
4 0.009 0.859 0.331 13.9 0.2 ?
5 0.439 -0.070 0.263 60.2 6.2 ?
6 0.561 0.430 0.237 60.2 6.5 ?
7 0.491 0.141 0.831 13.9 0.0 ?
8 0.509 0.641 0.669 13.9 -0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
