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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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_Esser_MB256_2s1
_audit_block_doi                 10.5517/ccdc.csd.cc1ln9j2
_database_code_depnum_ccdc_archive 'CCDC 1479274'
loop_
_audit_author_name
_audit_author_address
'Daniel Kratzert' 'University of Freiburg'
_audit_update_record             
;
2016-05-11 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 Br2'
_chemical_formula_sum            'C30 H20 Br2'
_chemical_formula_weight         540.28

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8475(8)
_cell_length_b                   7.3631(4)
_cell_length_c                   12.8990(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.211(3)
_cell_angle_gamma                90
_cell_volume                     1103.76(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      5.200
_cell_measurement_theta_max      71.375

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.689
_shelx_estimated_absorpt_T_min   0.497
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5601
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo  Microsource'
_diffrn_measurement_device_type  'Bruker SMART APEXII QUAZAR'
_diffrn_measurement_method       'Omega and Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19418
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.137
_diffrn_reflns_theta_max         36.154
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4425
_reflns_number_gt                4010
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       APEXII
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_reduction        'SAINT V8.37A'
_computing_structure_solution    'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0149P)²+1.4104P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4425
_refine_ls_number_parameters     193
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_restrained_S_all      1.306
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.10148(2) 0.46265(3) 0.11073(2) 0.01747(5) Uani 1 1 d . . . . .
C1 C 0.82561(16) 0.5575(3) 0.42489(15) 0.0149(3) Uani 0.936(3) 1 d D U P A 1
C2 C 0.90783(18) 0.5036(3) 0.36669(18) 0.0195(4) Uani 0.936(3) 1 d D U P A 1
H2 H 0.9691 0.5840 0.3614 0.023 Uiso 0.936(3) 1 calc R U P A 1
C3 C 0.9029(2) 0.3365(3) 0.31638(17) 0.0212(4) Uani 0.936(3) 1 d D U P A 1
H3 H 0.9604 0.3035 0.2779 0.025 Uiso 0.936(3) 1 calc R U P A 1
C4 C 0.81320(18) 0.2176(3) 0.32260(16) 0.0186(4) Uani 0.936(3) 1 d D U P A 1
H4 H 0.8086 0.1033 0.2879 0.022 Uiso 0.936(3) 1 calc R U P A 1
C5 C 0.73049(17) 0.2675(3) 0.37995(15) 0.0158(4) Uani 0.936(3) 1 d D U P A 1
H5 H 0.6691 0.1865 0.3841 0.019 Uiso 0.936(3) 1 calc R U P A 1
C6 C 0.73590(16) 0.4356(3) 0.43184(15) 0.0127(3) Uani 0.936(3) 1 d D U P A 1
C15 C 0.83017(19) 0.7449(3) 0.47073(18) 0.0213(4) Uani 0.936(3) 1 d D U P A 1
H15A H 0.7519 0.7928 0.4635 0.032 Uiso 0.936(3) 1 calc R U P A 1
H15B H 0.8750 0.8241 0.4329 0.032 Uiso 0.936(3) 1 calc R U P A 1
H15C H 0.8666 0.7403 0.5457 0.032 Uiso 0.936(3) 1 calc R U P A 1
C1A C 0.766(2) 0.356(3) 0.3739(19) 0.0149(3) Uani 0.064(3) 1 d D U P A 2
C2A C 0.857(2) 0.377(3) 0.3197(19) 0.018(4) Uani 0.064(3) 1 d D U P A 2
H2A H 0.8726 0.2834 0.2737 0.022 Uiso 0.064(3) 1 calc R U P A 2
C3A C 0.923(2) 0.532(4) 0.333(3) 0.0212(4) Uani 0.064(3) 1 d D U P A 2
H3A H 0.9847 0.5438 0.2959 0.025 Uiso 0.064(3) 1 calc R U P A 2
C4A C 0.902(2) 0.673(3) 0.3986(19) 0.017(4) Uani 0.064(3) 1 d D U P A 2
H4A H 0.9465 0.7812 0.4048 0.020 Uiso 0.064(3) 1 calc R U P A 2
C5A C 0.8156(19) 0.651(3) 0.4545(18) 0.012(4) Uani 0.064(3) 1 d D U P A 2
H5A H 0.8019 0.7430 0.5022 0.014 Uiso 0.064(3) 1 calc R U P A 2
C6A C 0.748(2) 0.496(3) 0.442(2) 0.0127(3) Uani 0.064(3) 1 d D U P A 2
C15A C 0.700(2) 0.182(3) 0.365(2) 0.017(4) Uani 0.064(3) 1 d D U P A 2
H15D H 0.6258 0.1986 0.3159 0.025 Uiso 0.064(3) 1 calc R U P A 2
H15E H 0.6859 0.1464 0.4342 0.025 Uiso 0.064(3) 1 calc R U P A 2
H15F H 0.7439 0.0870 0.3373 0.025 Uiso 0.064(3) 1 calc R U P A 2
C7 C 0.64553(14) 0.4806(2) 0.49212(13) 0.0120(3) Uani 1 1 d D . . . .
C8 C 0.52971(14) 0.4825(2) 0.45659(12) 0.0116(3) Uani 1 1 d . . . . .
C9 C 0.44227(14) 0.4628(2) 0.36054(12) 0.0122(3) Uani 1 1 d . . . . .
C10 C 0.33488(14) 0.4874(2) 0.39215(13) 0.0119(3) Uani 1 1 d . . . . .
C11 C 0.23313(15) 0.4868(2) 0.31841(13) 0.0137(3) Uani 1 1 d . . . . .
H11 H 0.1611 0.5037 0.3389 0.016 Uiso 1 1 calc R U . . .
C12 C 0.24019(15) 0.4605(3) 0.21278(13) 0.0136(3) Uani 1 1 d . . . . .
C13 C 0.34379(16) 0.4327(2) 0.18018(13) 0.0144(3) Uani 1 1 d . . . . .
H13 H 0.3450 0.4126 0.1077 0.017 Uiso 1 1 calc R U . . .
C14 C 0.44650(15) 0.4346(2) 0.25537(13) 0.0132(3) Uani 1 1 d . . . . .
H14 H 0.5182 0.4167 0.2344 0.016 Uiso 1 1 calc R 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
Br1 C12 1.8954(16) . ?
C1 C2 1.398(3) . ?
C1 C6 1.407(3) . ?
C1 C15 1.498(3) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.478(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1A C6A 1.398(16) . ?
C1A C2A 1.404(17) . ?
C1A C15A 1.492(17) . ?
C2A C3A 1.382(18) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.391(18) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.372(17) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.384(17) . ?
C5A H5A 0.9500 . ?
C6A C7 1.486(15) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C7 C8 1.360(2) . ?
C7 C10 1.484(2) 3_666 ?
C8 C8 1.457(3) 3_666 ?
C8 C9 1.460(2) . ?
C9 C14 1.383(2) . ?
C9 C10 1.421(2) . ?
C10 C11 1.383(2) . ?
C10 C7 1.484(2) 3_666 ?
C11 C12 1.395(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(2) . ?
C13 C14 1.401(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?

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 C1 C6 117.84(19) . . ?
C2 C1 C15 119.87(18) . . ?
C6 C1 C15 122.14(17) . . ?
C3 C2 C1 122.2(2) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.12(19) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.82(17) . . ?
C5 C6 C7 118.59(17) . . ?
C1 C6 C7 121.59(17) . . ?
C1 C15 H15A 109.5 . . ?
C1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6A C1A C2A 117.1(16) . . ?
C6A C1A C15A 123.1(17) . . ?
C2A C1A C15A 119.6(18) . . ?
C3A C2A C1A 120.3(19) . . ?
C3A C2A H2A 119.9 . . ?
C1A C2A H2A 119.9 . . ?
C2A C3A C4A 121.8(19) . . ?
C2A C3A H3A 119.1 . . ?
C4A C3A H3A 119.1 . . ?
C5A C4A C3A 118.3(19) . . ?
C5A C4A H4A 120.9 . . ?
C3A C4A H4A 120.9 . . ?
C4A C5A C6A 120.7(18) . . ?
C4A C5A H5A 119.7 . . ?
C6A C5A H5A 119.7 . . ?
C5A C6A C1A 121.9(15) . . ?
C5A C6A C7 121.1(15) . . ?
C1A C6A C7 116.7(14) . . ?
C1A C15A H15D 109.5 . . ?
C1A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C1A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C8 C7 C6 127.72(15) . . ?
C8 C7 C10 106.71(14) . 3_666 ?
C6 C7 C10 125.24(15) . 3_666 ?
C8 C7 C6A 135.1(12) . . ?
C10 C7 C6A 116.4(11) 3_666 . ?
C7 C8 C8 110.47(18) . 3_666 ?
C7 C8 C9 142.03(16) . . ?
C8 C8 C9 107.50(17) 3_666 . ?
C14 C9 C10 120.39(15) . . ?
C14 C9 C8 133.83(16) . . ?
C10 C9 C8 105.72(14) . . ?
C11 C10 C9 120.76(15) . . ?
C11 C10 C7 129.59(16) . 3_666 ?
C9 C10 C7 109.59(14) . 3_666 ?
C10 C11 C12 117.56(16) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C13 C12 C11 122.76(15) . . ?
C13 C12 Br1 119.29(12) . . ?
C11 C12 Br1 117.95(13) . . ?
C12 C13 C14 119.28(15) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C9 C14 C13 119.24(16) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?

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
C6 C1 C2 C3 0.2(3) . . . . ?
C15 C1 C2 C3 -175.4(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C4 C5 C6 C7 -179.70(18) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C15 C1 C6 C5 174.62(18) . . . . ?
C2 C1 C6 C7 179.68(18) . . . . ?
C15 C1 C6 C7 -4.8(3) . . . . ?
C6A C1A C2A C3A -1(4) . . . . ?
C15A C1A C2A C3A -176(3) . . . . ?
C1A C2A C3A C4A 0(5) . . . . ?
C2A C3A C4A C5A 2(5) . . . . ?
C3A C4A C5A C6A -3(4) . . . . ?
C4A C5A C6A C1A 1(5) . . . . ?
C4A C5A C6A C7 -173(2) . . . . ?
C2A C1A C6A C5A 1(4) . . . . ?
C15A C1A C6A C5A 176(3) . . . . ?
C2A C1A C6A C7 175(2) . . . . ?
C15A C1A C6A C7 -11(4) . . . . ?
C5 C6 C7 C8 -55.4(3) . . . . ?
C1 C6 C7 C8 124.0(2) . . . . ?
C5 C6 C7 C10 117.2(2) . . . 3_666 ?
C1 C6 C7 C10 -63.4(3) . . . 3_666 ?
C5A C6A C7 C8 108(2) . . . . ?
C1A C6A C7 C8 -66(3) . . . . ?
C5A C6A C7 C10 -54(3) . . . 3_666 ?
C1A C6A C7 C10 132(2) . . . 3_666 ?
C6 C7 C8 C8 174.65(19) . . . 3_666 ?
C10 C7 C8 C8 1.0(2) 3_666 . . 3_666 ?
C6A C7 C8 C8 -162.4(13) . . . 3_666 ?
C6 C7 C8 C9 -5.9(4) . . . . ?
C10 C7 C8 C9 -179.6(2) 3_666 . . . ?
C6A C7 C8 C9 17.0(13) . . . . ?
C7 C8 C9 C14 -1.9(4) . . . . ?
C8 C8 C9 C14 177.6(2) 3_666 . . . ?
C7 C8 C9 C10 -179.0(2) . . . . ?
C8 C8 C9 C10 0.4(2) 3_666 . . . ?
C14 C9 C10 C11 -1.1(3) . . . . ?
C8 C9 C10 C11 176.54(16) . . . . ?
C14 C9 C10 C7 -178.61(16) . . . 3_666 ?
C8 C9 C10 C7 -0.98(19) . . . 3_666 ?
C9 C10 C11 C12 0.2(3) . . . . ?
C7 C10 C11 C12 177.22(17) 3_666 . . . ?
C10 C11 C12 C13 1.0(3) . . . . ?
C10 C11 C12 Br1 -179.15(13) . . . . ?
C11 C12 C13 C14 -1.4(3) . . . . ?
Br1 C12 C13 C14 178.77(13) . . . . ?
C10 C9 C14 C13 0.7(3) . . . . ?
C8 C9 C14 C13 -176.13(19) . . . . ?
C12 C13 C14 C9 0.5(3) . . . . ?

_refine_diff_density_max         0.851
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_mo_Esser_MH_30_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2064603'
loop_
_audit_author_name
_audit_author_address
'Mathias Hermann'
;University of Freiburg
Germany
;
_audit_update_record             
;
2021-02-23 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V84 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C16 H10 O2'
_chemical_formula_moiety         'C16 H10 O2'
_chemical_formula_weight         234.24
_chemical_melting_point          ?
_chemical_absolute_configuration .
_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'
_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.
;

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                   10.2477(7)
_cell_length_b                   10.2877(5)
_cell_length_c                   10.6997(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1128.02(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.7475
_cell_measurement_theta_max      28.6355
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'crystallized by slow diffusion of n-hexane into a chlorobenzene solution at rt'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6991
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.995
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            30565
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_theta_min         2.747
_diffrn_reflns_theta_max         28.696
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2877
_reflns_number_gt                2770
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    1.000
_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.
;
_computing_data_collection       'Bruker BIS V6.2.14 Patch 4/2020-11-09'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+0.1824P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2877
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0769
_refine_ls_wR_factor_gt          0.0761
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.01(17)
_refine_ls_abs_structure_details 
;
 Flack x determined using 1121 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
O1 O 0.53192(11) 0.43868(11) 0.44427(11) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.49197(13) 0.72437(13) 0.62139(12) 0.0165(3) Uani 1 1 d . . . . .
O2 O 0.20851(10) 0.80259(11) 0.69543(11) 0.0244(3) Uani 1 1 d . . . . .
C2 C 0.56005(13) 0.61061(14) 0.59554(13) 0.0172(3) Uani 1 1 d . . . . .
C3 C 0.67070(14) 0.57484(16) 0.66377(15) 0.0225(3) Uani 1 1 d . . . . .
H3 H 0.716278 0.496603 0.645887 0.027 Uiso 1 1 calc R U . . .
C4 C 0.71165(14) 0.65716(17) 0.75824(15) 0.0259(3) Uani 1 1 d . . . . .
H4 H 0.785510 0.634610 0.807320 0.031 Uiso 1 1 calc R U . . .
C5 C 0.64528(15) 0.77315(17) 0.78201(14) 0.0265(3) Uani 1 1 d . . . . .
H5 H 0.676391 0.829411 0.845800 0.032 Uiso 1 1 calc R U . . .
C6 C 0.53479(14) 0.80826(15) 0.71459(14) 0.0216(3) Uani 1 1 d . . . . .
H6 H 0.489962 0.887114 0.731687 0.026 Uiso 1 1 calc R U . . .
C7 C 0.37160(13) 0.73767(12) 0.54000(12) 0.0158(2) Uani 1 1 d . . . . .
H7 H 0.372636 0.820432 0.490992 0.019 Uiso 1 1 calc R U . . .
C8 C 0.37455(14) 0.61724(12) 0.45376(12) 0.0164(3) Uani 1 1 d . . . . .
H8 H 0.375807 0.642049 0.363407 0.020 Uiso 1 1 calc R U . . .
C9 C 0.49738(13) 0.54026(14) 0.49132(13) 0.0178(3) Uani 1 1 d . . . . .
C10 C 0.24641(13) 0.72460(14) 0.61850(13) 0.0170(3) Uani 1 1 d . . . . .
C11 C 0.18422(13) 0.60009(14) 0.58397(13) 0.0168(3) Uani 1 1 d . . . . .
C12 C 0.25312(13) 0.54073(14) 0.48744(13) 0.0168(3) Uani 1 1 d . . . . .
C13 C 0.07328(14) 0.54258(16) 0.63678(14) 0.0220(3) Uani 1 1 d . . . . .
H13 H 0.027412 0.583374 0.703229 0.026 Uiso 1 1 calc R U . . .
C14 C 0.03258(14) 0.42381(16) 0.58868(15) 0.0251(3) Uani 1 1 d . . . . .
H14 H -0.041921 0.381961 0.622932 0.030 Uiso 1 1 calc R U . . .
C15 C 0.10042(15) 0.36564(16) 0.49042(15) 0.0252(3) Uani 1 1 d . . . . .
H15 H 0.070106 0.285220 0.457851 0.030 Uiso 1 1 calc R U . . .
C16 C 0.21146(15) 0.42245(15) 0.43884(14) 0.0214(3) Uani 1 1 d . . . . .
H16 H 0.257334 0.381596 0.372434 0.026 Uiso 1 1 calc R U . . .


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
O1 C9 1.2127(18) . ?
C1 C6 1.390(2) . ?
C1 C2 1.3903(19) . ?
C1 C7 1.5162(18) . ?
O2 C10 1.2133(17) . ?
C2 C3 1.3979(19) . ?
C2 C9 1.476(2) . ?
C3 C4 1.384(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C10 1.5393(19) . ?
C7 C8 1.5451(18) . ?
C7 H7 1.0000 . ?
C8 C12 1.5158(19) . ?
C8 C9 1.5405(19) . ?
C8 H8 1.0000 . ?
C10 C11 1.4777(19) . ?
C11 C12 1.392(2) . ?
C11 C13 1.4006(19) . ?
C12 C16 1.390(2) . ?
C13 C14 1.390(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

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
C6 C1 C2 120.46(13) . . ?
C6 C1 C7 127.80(13) . . ?
C2 C1 C7 111.72(12) . . ?
C1 C2 C3 121.65(13) . . ?
C1 C2 C9 110.16(12) . . ?
C3 C2 C9 128.19(14) . . ?
C4 C3 C2 117.79(14) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C3 C4 C5 120.54(14) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 121.60(14) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C1 C6 C5 117.91(14) . . ?
C1 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C1 C7 C10 110.90(10) . . ?
C1 C7 C8 104.75(11) . . ?
C10 C7 C8 105.79(11) . . ?
C1 C7 H7 111.7 . . ?
C10 C7 H7 111.7 . . ?
C8 C7 H7 111.7 . . ?
C12 C8 C9 109.99(11) . . ?
C12 C8 C7 104.97(11) . . ?
C9 C8 C7 105.81(11) . . ?
C12 C8 H8 111.9 . . ?
C9 C8 H8 111.9 . . ?
C7 C8 H8 111.9 . . ?
O1 C9 C2 127.52(13) . . ?
O1 C9 C8 124.97(13) . . ?
C2 C9 C8 107.49(11) . . ?
O2 C10 C11 127.22(13) . . ?
O2 C10 C7 125.39(13) . . ?
C11 C10 C7 107.38(11) . . ?
C12 C11 C13 121.72(14) . . ?
C12 C11 C10 110.30(12) . . ?
C13 C11 C10 127.97(13) . . ?
C16 C12 C11 120.37(13) . . ?
C16 C12 C8 128.14(13) . . ?
C11 C12 C8 111.41(12) . . ?
C14 C13 C11 117.74(14) . . ?
C14 C13 H13 121.1 . . ?
C11 C13 H13 121.1 . . ?
C13 C14 C15 120.43(14) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 121.71(15) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C12 C16 C15 118.02(14) . . ?
C12 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?

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
C6 C1 C2 C3 1.8(2) . . . . ?
C7 C1 C2 C3 -176.69(12) . . . . ?
C6 C1 C2 C9 -178.60(12) . . . . ?
C7 C1 C2 C9 2.91(15) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C9 C2 C3 C4 -179.98(13) . . . . ?
C2 C3 C4 C5 -1.2(2) . . . . ?
C3 C4 C5 C6 1.7(2) . . . . ?
C2 C1 C6 C5 -1.4(2) . . . . ?
C7 C1 C6 C5 176.86(13) . . . . ?
C4 C5 C6 C1 -0.3(2) . . . . ?
C6 C1 C7 C10 -66.63(17) . . . . ?
C2 C1 C7 C10 111.73(13) . . . . ?
C6 C1 C7 C8 179.68(13) . . . . ?
C2 C1 C7 C8 -1.97(14) . . . . ?
C1 C7 C8 C12 116.63(11) . . . . ?
C10 C7 C8 C12 -0.62(13) . . . . ?
C1 C7 C8 C9 0.30(13) . . . . ?
C10 C7 C8 C9 -116.95(11) . . . . ?
C1 C2 C9 O1 179.23(14) . . . . ?
C3 C2 C9 O1 -1.2(2) . . . . ?
C1 C2 C9 C8 -2.61(15) . . . . ?
C3 C2 C9 C8 176.95(13) . . . . ?
C12 C8 C9 O1 66.66(17) . . . . ?
C7 C8 C9 O1 179.53(13) . . . . ?
C12 C8 C9 C2 -111.56(12) . . . . ?
C7 C8 C9 C2 1.31(14) . . . . ?
C1 C7 C10 O2 68.74(17) . . . . ?
C8 C7 C10 O2 -178.23(13) . . . . ?
C1 C7 C10 C11 -110.32(12) . . . . ?
C8 C7 C10 C11 2.71(13) . . . . ?
O2 C10 C11 C12 176.96(13) . . . . ?
C7 C10 C11 C12 -4.00(15) . . . . ?
O2 C10 C11 C13 -3.8(2) . . . . ?
C7 C10 C11 C13 175.27(13) . . . . ?
C13 C11 C12 C16 1.2(2) . . . . ?
C10 C11 C12 C16 -179.43(12) . . . . ?
C13 C11 C12 C8 -175.62(12) . . . . ?
C10 C11 C12 C8 3.71(15) . . . . ?
C9 C8 C12 C16 -64.99(17) . . . . ?
C7 C8 C12 C16 -178.40(13) . . . . ?
C9 C8 C12 C11 111.57(13) . . . . ?
C7 C8 C12 C11 -1.85(14) . . . . ?
C12 C11 C13 C14 -0.7(2) . . . . ?
C10 C11 C13 C14 -179.87(13) . . . . ?
C11 C13 C14 C15 -0.5(2) . . . . ?
C13 C14 C15 C16 1.1(2) . . . . ?
C11 C12 C16 C15 -0.6(2) . . . . ?
C8 C12 C16 C15 175.68(13) . . . . ?
C14 C15 C16 C12 -0.6(2) . . . . ?

####################################################################### 
# 
# 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_Esser_JW_602_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2055867'
loop_
_audit_author_name
_audit_author_address
'Mathias Hermann'
;University of Freiburg
Germany
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V82 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C81 H68'
_chemical_formula_moiety         'C76 H56, C5 H12'
_chemical_formula_weight         1041.35
_chemical_melting_point          ?
_chemical_absolute_configuration .
_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'
_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.
;

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                   8.025(2)
_cell_length_b                   26.772(7)
_cell_length_c                   27.166(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5837(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7972
_cell_measurement_theta_min      2.6425
_cell_measurement_theta_max      21.5055
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method 
'solvent layering of a CDCl3 solution with n-pentane'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_vrf_STRVA01_Esser_JW_602_0m_a   
;
PROBLEM: Flack parameter is too small
RESPONSE: Due to the light atoms and the employed Mo wavelength, an absolute 
structure cannot be  determined.
;
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7181
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.995
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            53755
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_theta_min         1.068
_diffrn_reflns_theta_max         24.275
_diffrn_reflns_theta_full        24.275
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9430
_reflns_number_gt                7541
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.993
_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.
;
_computing_data_collection       
'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2019.1-0'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Due to the light atoms and the employed Mo wavelength, an absolute structure
cannot be  determined.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+3.1437P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9430
_refine_ls_number_parameters     738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -2.5(10)
_refine_ls_abs_structure_details 
;
 Flack x determined using 2698 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'

_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_
_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
C1 C 0.0470(6) 0.38799(18) 0.47731(17) 0.0336(12) Uani 1 1 d . . . . .
C2 C -0.0894(6) 0.41944(18) 0.46976(18) 0.0366(12) Uani 1 1 d . . . . .
H2 H -0.176991 0.408468 0.448888 0.044 Uiso 1 1 calc R U . . .
C3 C -0.1015(6) 0.46568(19) 0.49140(18) 0.0380(13) Uani 1 1 d . . . . .
H3 H -0.196284 0.485906 0.484909 0.046 Uiso 1 1 calc R U . . .
C4 C 0.0228(6) 0.48349(18) 0.52275(16) 0.0327(11) Uani 1 1 d . . . . .
C5 C 0.1448(6) 0.44945(18) 0.53612(16) 0.0343(12) Uani 1 1 d . . . . .
H5 H 0.222722 0.458312 0.560950 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1561(7) 0.40317(18) 0.51439(17) 0.0367(13) Uani 1 1 d . . . . .
H6 H 0.240771 0.380835 0.524977 0.044 Uiso 1 1 calc R U . . .
C7 C 0.0879(6) 0.34687(16) 0.44316(16) 0.0294(11) Uani 1 1 d . . . . .
C8 C 0.2448(6) 0.32569(17) 0.44171(18) 0.0360(12) Uani 1 1 d . . . . .
H8 H 0.318213 0.330705 0.468689 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2980(6) 0.29744(17) 0.40215(17) 0.0341(12) Uani 1 1 d . . . . .
H9 H 0.404549 0.282002 0.403369 0.041 Uiso 1 1 calc R U . . .
C10 C 0.1992(6) 0.29114(16) 0.36068(17) 0.0310(11) Uani 1 1 d . . . . .
C11 C 0.0344(6) 0.30662(17) 0.36464(18) 0.0353(12) Uani 1 1 d . . . . .
H11 H -0.041990 0.298549 0.339145 0.042 Uiso 1 1 calc R U . . .
C12 C -0.0203(6) 0.33347(19) 0.40487(17) 0.0360(12) Uani 1 1 d . . . . .
H12 H -0.134085 0.343098 0.406663 0.043 Uiso 1 1 calc R U . . .
C13 C 0.0506(6) 0.53800(18) 0.52990(16) 0.0308(11) Uani 1 1 d . . . . .
C14 C 0.0046(6) 0.57132(18) 0.49324(17) 0.0311(11) Uani 1 1 d . . . . .
H14 H -0.081614 0.562309 0.470985 0.037 Uiso 1 1 calc R U . . .
C15 C 0.0811(6) 0.61733(18) 0.48825(17) 0.0322(11) Uani 1 1 d . . . . .
H15 H 0.046068 0.639269 0.462793 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2095(6) 0.63220(16) 0.52010(15) 0.0263(11) Uani 1 1 d . . . . .
C17 C 0.2331(6) 0.60247(17) 0.56175(16) 0.0312(11) Uani 1 1 d . . . . .
H17 H 0.303191 0.614195 0.587450 0.037 Uiso 1 1 calc R U . . .
C18 C 0.1567(6) 0.55622(17) 0.56652(16) 0.0304(11) Uani 1 1 d . . . . .
H18 H 0.176904 0.536665 0.595087 0.037 Uiso 1 1 calc R U . . .
C19 C 0.2776(6) 0.28021(16) 0.31249(17) 0.0295(11) Uani 1 1 d . . . . .
C20 C 0.4160(6) 0.24923(17) 0.30636(17) 0.0330(12) Uani 1 1 d . . . . .
H20 H 0.441188 0.224869 0.330667 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5168(6) 0.25361(16) 0.26522(16) 0.0295(11) Uani 1 1 d . . . . .
H21 H 0.609393 0.231812 0.261518 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4850(6) 0.28951(16) 0.22902(16) 0.0269(11) Uani 1 1 d . . . . .
C23 C 0.3358(6) 0.31549(17) 0.23288(17) 0.0307(11) Uani 1 1 d . . . . .
H23 H 0.303119 0.336935 0.206741 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2343(6) 0.31119(17) 0.27318(17) 0.0312(11) Uani 1 1 d . . . . .
H24 H 0.133044 0.329529 0.274398 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3338(6) 0.66865(17) 0.50312(16) 0.0275(11) Uani 1 1 d . . . . .
C26 C 0.2974(6) 0.70595(16) 0.46953(16) 0.0279(11) Uani 1 1 d . . . . .
H26 H 0.185015 0.716457 0.465847 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4192(6) 0.72842(16) 0.44117(16) 0.0289(11) Uani 1 1 d . . . . .
H27 H 0.388996 0.753629 0.418233 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5851(6) 0.71457(15) 0.44584(16) 0.0255(10) Uani 1 1 d . . . . .
C29 C 0.6253(6) 0.68273(16) 0.48451(16) 0.0285(11) Uani 1 1 d . . . . .
H29 H 0.739184 0.676350 0.491622 0.034 Uiso 1 1 calc R U . . .
C30 C 0.5040(6) 0.66017(17) 0.51280(16) 0.0281(11) Uani 1 1 d . . . . .
H30 H 0.535499 0.638721 0.539061 0.034 Uiso 1 1 calc R U . . .
C31 C 0.6085(6) 0.30669(15) 0.19275(16) 0.0266(11) Uani 1 1 d . . . . .
C32 C 0.7783(6) 0.30460(16) 0.20355(17) 0.0287(11) Uani 1 1 d . . . . .
H32 H 0.817414 0.281110 0.227072 0.034 Uiso 1 1 calc R U . . .
C33 C 0.8903(6) 0.33599(15) 0.18071(16) 0.0281(11) Uani 1 1 d . . . . .
H33 H 1.005780 0.332982 0.187838 0.034 Uiso 1 1 calc R U . . .
C34 C 0.8365(6) 0.37222(15) 0.14719(15) 0.0248(10) Uani 1 1 d . . . . .
C35 C 0.6729(6) 0.36773(16) 0.13006(16) 0.0269(11) Uani 1 1 d . . . . .
H35 H 0.637511 0.387434 0.102919 0.032 Uiso 1 1 calc R U . . .
C36 C 0.5621(6) 0.33529(16) 0.15182(16) 0.0289(11) Uani 1 1 d . . . . .
H36 H 0.452603 0.332244 0.138884 0.035 Uiso 1 1 calc R U . . .
C37 C 0.7077(6) 0.72345(15) 0.40597(16) 0.0267(11) Uani 1 1 d . . . . .
C38 C 0.6609(6) 0.71477(15) 0.35781(16) 0.0291(11) Uani 1 1 d . . . . .
H38 H 0.545813 0.714635 0.349587 0.035 Uiso 1 1 calc R U . . .
C39 C 0.7778(6) 0.70625(16) 0.32117(17) 0.0283(11) Uani 1 1 d . . . . .
H39 H 0.741353 0.700207 0.288432 0.034 Uiso 1 1 calc R U . . .
C40 C 0.9469(6) 0.70640(15) 0.33154(15) 0.0245(10) Uani 1 1 d . . . . .
C41 C 0.9938(6) 0.72214(15) 0.37844(16) 0.0278(11) Uani 1 1 d . . . . .
H41 H 1.108425 0.727684 0.385220 0.033 Uiso 1 1 calc R U . . .
C42 C 0.8789(6) 0.72985(16) 0.41510(16) 0.0297(11) Uani 1 1 d . . . . .
H42 H 0.915400 0.739611 0.446945 0.036 Uiso 1 1 calc R U . . .
C43 C 0.9332(6) 0.41894(15) 0.13999(15) 0.0232(10) Uani 1 1 d . . . . .
C44 C 1.0551(5) 0.43163(15) 0.17480(15) 0.0230(10) Uani 1 1 d . . . . .
H44 H 1.100277 0.406509 0.195591 0.028 Uiso 1 1 calc R U . . .
C45 C 1.1095(5) 0.47987(16) 0.17909(15) 0.0237(10) Uani 1 1 d . . . . .
C46 C 1.0452(5) 0.51804(15) 0.14855(15) 0.0219(10) Uani 1 1 d . . . . .
C47 C 0.9398(6) 0.50508(16) 0.11029(15) 0.0259(10) Uani 1 1 d . . . . .
H47 H 0.905105 0.529537 0.087119 0.031 Uiso 1 1 calc R U . . .
C48 C 0.8851(6) 0.45581(16) 0.10603(16) 0.0262(11) Uani 1 1 d . . . . .
H48 H 0.813615 0.446974 0.079552 0.031 Uiso 1 1 calc R U . . .
C49 C 1.0628(6) 0.67886(15) 0.29836(16) 0.0247(10) Uani 1 1 d . . . . .
C50 C 1.0307(6) 0.67425(15) 0.24784(16) 0.0252(10) Uani 1 1 d . . . . .
H50 H 0.965417 0.698560 0.231203 0.030 Uiso 1 1 calc R U . . .
C51 C 1.0955(6) 0.63380(15) 0.22250(15) 0.0235(10) Uani 1 1 d . . . . .
C52 C 1.1928(5) 0.59755(15) 0.24736(15) 0.0228(10) Uani 1 1 d . . . . .
C53 C 1.2428(6) 0.60575(16) 0.29503(16) 0.0282(11) Uani 1 1 d . . . . .
H53 H 1.320079 0.583976 0.310575 0.034 Uiso 1 1 calc R U . . .
C54 C 1.1779(6) 0.64658(15) 0.31993(16) 0.0262(11) Uani 1 1 d . . . . .
H54 H 1.212996 0.652742 0.352767 0.031 Uiso 1 1 calc R U . . .
C55 C 1.2075(5) 0.50259(15) 0.21986(15) 0.0222(10) Uani 1 1 d . . . . .
C56 C 1.1849(6) 0.55230(15) 0.21689(16) 0.0245(10) Uani 1 1 d . . . . .
C57 C 1.0876(6) 0.56533(15) 0.17295(15) 0.0243(10) Uani 1 1 d . . . . .
C58 C 1.3038(5) 0.47191(15) 0.25537(15) 0.0233(10) Uani 1 1 d . . . . .
C59 C 1.2332(6) 0.45313(16) 0.29853(17) 0.0298(11) Uani 1 1 d . . . . .
C60 C 1.3283(6) 0.42333(17) 0.32951(18) 0.0362(12) Uani 1 1 d . . . . .
H60 H 1.280161 0.410539 0.358867 0.043 Uiso 1 1 calc R U . . .
C61 C 1.4936(6) 0.41189(17) 0.31812(19) 0.0368(13) Uani 1 1 d . . . . .
C62 C 1.5604(6) 0.43038(16) 0.27501(18) 0.0341(12) Uani 1 1 d . . . . .
H62 H 1.672054 0.422181 0.266661 0.041 Uiso 1 1 calc R U . . .
C63 C 1.4693(6) 0.46053(16) 0.24360(17) 0.0269(11) Uani 1 1 d . . . . .
C64 C 1.0426(5) 0.61420(15) 0.17396(15) 0.0234(10) Uani 1 1 d . . . . .
C65 C 0.9632(6) 0.64237(15) 0.13363(15) 0.0230(10) Uani 1 1 d . . . . .
C66 C 1.0639(6) 0.67452(15) 0.10561(15) 0.0243(10) Uani 1 1 d . . . . .
C67 C 0.9987(6) 0.69596(16) 0.06390(16) 0.0286(11) Uani 1 1 d . . . . .
H67 H 1.066667 0.717798 0.045008 0.034 Uiso 1 1 calc R U . . .
C68 C 0.8384(6) 0.68685(16) 0.04863(16) 0.0300(11) Uani 1 1 d . . . . .
C69 C 0.7367(6) 0.65764(17) 0.07819(17) 0.0331(12) Uani 1 1 d . . . . .
H69 H 0.623530 0.652831 0.069039 0.040 Uiso 1 1 calc R U . . .
C70 C 0.7963(6) 0.63513(15) 0.12106(16) 0.0256(10) Uani 1 1 d . . . . .
C71 C 1.0548(6) 0.4658(2) 0.31197(18) 0.0454(14) Uani 1 1 d . . . . .
H71A H 1.045006 0.501832 0.317541 0.068 Uiso 1 1 calc R U . . .
H71B H 1.023514 0.447846 0.342023 0.068 Uiso 1 1 calc R U . . .
H71C H 0.980634 0.455865 0.285037 0.068 Uiso 1 1 calc R U . . .
C72 C 1.5961(7) 0.3795(2) 0.3510(2) 0.0539(16) Uani 1 1 d . . . . .
H72A H 1.586383 0.344601 0.340356 0.081 Uiso 1 1 calc R U . . .
H72B H 1.556085 0.382576 0.384962 0.081 Uiso 1 1 calc R U . . .
H72C H 1.712974 0.389884 0.349319 0.081 Uiso 1 1 calc R U . . .
C73 C 1.5480(6) 0.48034(19) 0.19748(18) 0.0420(13) Uani 1 1 d . . . . .
H73A H 1.497062 0.464253 0.168786 0.063 Uiso 1 1 calc R U . . .
H73B H 1.667760 0.473188 0.197941 0.063 Uiso 1 1 calc R U . . .
H73C H 1.530627 0.516521 0.195595 0.063 Uiso 1 1 calc R U . . .
C74 C 1.2430(6) 0.68489(18) 0.12003(18) 0.0362(12) Uani 1 1 d . . . . .
H74A H 1.301931 0.653192 0.124758 0.054 Uiso 1 1 calc R U . . .
H74B H 1.245176 0.704070 0.150742 0.054 Uiso 1 1 calc R U . . .
H74C H 1.297603 0.704098 0.093905 0.054 Uiso 1 1 calc R U . . .
C75 C 0.7768(8) 0.70806(19) 0.00052(18) 0.0465(14) Uani 1 1 d . . . . .
H75A H 0.803511 0.684885 -0.026268 0.070 Uiso 1 1 calc R U . . .
H75B H 0.830982 0.740262 -0.005624 0.070 Uiso 1 1 calc R U . . .
H75C H 0.655833 0.712806 0.002193 0.070 Uiso 1 1 calc R U . . .
C76 C 0.6823(6) 0.60391(18) 0.15214(18) 0.0367(12) Uani 1 1 d . . . . .
H76A H 0.634508 0.624571 0.178363 0.055 Uiso 1 1 calc R U . . .
H76B H 0.745354 0.576296 0.166755 0.055 Uiso 1 1 calc R U . . .
H76C H 0.592435 0.590455 0.131613 0.055 Uiso 1 1 calc R U . . .
C1_1 C 0.7394(7) 0.5725(2) 0.3095(2) 0.0563(16) Uani 1 1 d . . . . .
H1A_1 H 0.843961 0.577632 0.291593 0.085 Uiso 1 1 calc R U . . .
H1B_1 H 0.657971 0.597705 0.299350 0.085 Uiso 1 1 calc R U . . .
H1C_1 H 0.695846 0.539090 0.302231 0.085 Uiso 1 1 calc R U . . .
C2_1 C 0.7712(8) 0.5771(2) 0.3644(2) 0.0560(16) Uani 1 1 d . . . . .
H2A_1 H 0.827651 0.609324 0.370719 0.067 Uiso 1 1 calc R U . . .
H2B_1 H 0.848139 0.550093 0.374529 0.067 Uiso 1 1 calc R U . . .
C3_1 C 0.6131(8) 0.5743(2) 0.3966(2) 0.0577(16) Uani 1 1 d . . . . .
H3A_1 H 0.643538 0.582070 0.431030 0.069 Uiso 1 1 calc R U . . .
H3B_1 H 0.533350 0.600118 0.385331 0.069 Uiso 1 1 calc R U . . .
C4_1 C 0.5297(8) 0.5248(2) 0.3951(2) 0.0699(19) Uani 1 1 d . . . . .
H4A_1 H 0.611216 0.498561 0.403993 0.084 Uiso 1 1 calc R U . . .
H4B_1 H 0.490504 0.518114 0.361203 0.084 Uiso 1 1 calc R U . . .
C5_1 C 0.3814(11) 0.5224(4) 0.4306(3) 0.118(3) Uani 1 1 d . . . . .
H5A_1 H 0.304114 0.549766 0.423294 0.176 Uiso 1 1 calc R U . . .
H5B_1 H 0.421369 0.525500 0.464508 0.176 Uiso 1 1 calc R U . . .
H5C_1 H 0.323820 0.490374 0.426539 0.176 Uiso 1 1 calc R U . . .


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
C1 C6 1.395(7) . ?
C1 C2 1.396(7) . ?
C1 C7 1.477(7) . ?
C2 C3 1.374(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(6) . ?
C4 C13 1.489(7) . ?
C5 C6 1.375(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.381(7) . ?
C7 C12 1.401(6) . ?
C8 C9 1.382(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(7) . ?
C10 C19 1.481(6) . ?
C11 C12 1.380(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.387(6) . ?
C13 C18 1.398(6) . ?
C14 C15 1.383(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(6) . ?
C16 C25 1.470(6) . ?
C17 C18 1.388(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.396(6) . ?
C19 C24 1.396(6) . ?
C20 C21 1.385(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(6) . ?
C22 C31 1.471(6) . ?
C23 C24 1.369(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.384(6) . ?
C25 C30 1.409(6) . ?
C26 C27 1.382(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(6) . ?
C28 C37 1.482(6) . ?
C29 C30 1.379(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.395(6) . ?
C31 C36 1.400(6) . ?
C32 C33 1.378(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.399(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(6) . ?
C34 C43 1.485(6) . ?
C35 C36 1.376(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.381(6) . ?
C37 C42 1.406(7) . ?
C38 C39 1.387(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.394(6) . ?
C40 C49 1.491(6) . ?
C41 C42 1.373(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.402(6) . ?
C43 C48 1.405(6) . ?
C44 C45 1.368(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.414(6) . ?
C45 C55 1.488(6) . ?
C46 C47 1.384(6) . ?
C46 C57 1.469(6) . ?
C47 C48 1.395(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.394(6) . ?
C49 C50 1.402(6) . ?
C50 C51 1.384(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.417(6) . ?
C51 C64 1.481(6) . ?
C52 C53 1.373(6) . ?
C52 C56 1.469(6) . ?
C53 C54 1.387(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.345(6) . ?
C55 C58 1.484(6) . ?
C56 C57 1.468(6) . ?
C57 C64 1.358(6) . ?
C58 C59 1.396(6) . ?
C58 C63 1.400(6) . ?
C59 C60 1.388(6) . ?
C59 C71 1.515(7) . ?
C60 C61 1.397(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.380(7) . ?
C61 C72 1.493(7) . ?
C62 C63 1.383(6) . ?
C62 H62 0.9500 . ?
C63 C73 1.500(6) . ?
C64 C65 1.475(6) . ?
C65 C70 1.396(6) . ?
C65 C66 1.405(6) . ?
C66 C67 1.374(6) . ?
C66 C74 1.515(6) . ?
C67 C68 1.374(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.387(7) . ?
C68 C75 1.508(6) . ?
C69 C70 1.396(6) . ?
C69 H69 0.9500 . ?
C70 C76 1.500(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C1_1 C2_1 1.516(7) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.543(8) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.485(8) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 C5_1 1.533(9) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?

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
C6 C1 C2 115.0(5) . . ?
C6 C1 C7 122.1(4) . . ?
C2 C1 C7 122.1(4) . . ?
C3 C2 C1 122.4(5) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 121.2(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 116.1(4) . . ?
C5 C4 C13 120.3(4) . . ?
C3 C4 C13 121.4(4) . . ?
C6 C5 C4 121.8(5) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 122.1(5) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
C8 C7 C12 116.0(4) . . ?
C8 C7 C1 121.7(4) . . ?
C12 C7 C1 121.3(4) . . ?
C7 C8 C9 121.9(5) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 121.4(5) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 116.4(5) . . ?
C9 C10 C19 119.9(4) . . ?
C11 C10 C19 122.1(4) . . ?
C12 C11 C10 121.3(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 121.6(5) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C14 C13 C18 116.7(4) . . ?
C14 C13 C4 119.8(4) . . ?
C18 C13 C4 121.8(4) . . ?
C15 C14 C13 121.7(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 115.9(4) . . ?
C17 C16 C25 122.7(4) . . ?
C15 C16 C25 119.6(4) . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C13 120.9(4) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C20 C19 C24 117.4(4) . . ?
C20 C19 C10 124.1(4) . . ?
C24 C19 C10 116.9(4) . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 116.7(4) . . ?
C23 C22 C31 118.3(4) . . ?
C21 C22 C31 124.2(4) . . ?
C24 C23 C22 122.1(4) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C19 120.9(4) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C26 C25 C30 116.4(4) . . ?
C26 C25 C16 122.9(4) . . ?
C30 C25 C16 119.5(4) . . ?
C27 C26 C25 122.2(4) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 117.1(4) . . ?
C27 C28 C37 121.8(4) . . ?
C29 C28 C37 119.8(4) . . ?
C30 C29 C28 121.7(4) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C25 120.6(4) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C32 C31 C36 116.7(4) . . ?
C32 C31 C22 120.3(4) . . ?
C36 C31 C22 121.6(4) . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 121.0(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C35 116.5(4) . . ?
C33 C34 C43 120.6(4) . . ?
C35 C34 C43 121.3(4) . . ?
C36 C35 C34 121.2(4) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C31 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C38 C37 C42 117.0(4) . . ?
C38 C37 C28 119.0(4) . . ?
C42 C37 C28 122.6(4) . . ?
C37 C38 C39 121.6(4) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C40 C39 C38 121.1(4) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 116.8(4) . . ?
C39 C40 C49 119.1(4) . . ?
C41 C40 C49 122.2(4) . . ?
C42 C41 C40 121.8(4) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C37 120.6(4) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C44 C43 C48 117.7(4) . . ?
C44 C43 C34 118.7(4) . . ?
C48 C43 C34 122.3(4) . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 121.0(4) . . ?
C44 C45 C55 128.2(4) . . ?
C46 C45 C55 109.5(4) . . ?
C47 C46 C45 118.9(4) . . ?
C47 C46 C57 134.1(4) . . ?
C45 C46 C57 105.9(4) . . ?
C46 C47 C48 119.4(4) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C47 C48 C43 121.5(4) . . ?
C47 C48 H48 119.2 . . ?
C43 C48 H48 119.2 . . ?
C54 C49 C50 118.6(4) . . ?
C54 C49 C40 117.8(4) . . ?
C50 C49 C40 121.4(4) . . ?
C51 C50 C49 119.1(4) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C52 120.4(4) . . ?
C50 C51 C64 127.7(4) . . ?
C52 C51 C64 109.9(4) . . ?
C53 C52 C51 120.1(4) . . ?
C53 C52 C56 132.5(4) . . ?
C51 C52 C56 105.8(4) . . ?
C52 C53 C54 118.4(4) . . ?
C52 C53 H53 120.8 . . ?
C54 C53 H53 120.8 . . ?
C53 C54 C49 122.2(4) . . ?
C53 C54 H54 118.9 . . ?
C49 C54 H54 118.9 . . ?
C56 C55 C58 131.0(4) . . ?
C56 C55 C45 106.8(4) . . ?
C58 C55 C45 122.2(4) . . ?
C55 C56 C57 110.8(4) . . ?
C55 C56 C52 140.9(4) . . ?
C57 C56 C52 106.6(3) . . ?
C64 C57 C56 110.7(4) . . ?
C64 C57 C46 141.1(4) . . ?
C56 C57 C46 106.6(3) . . ?
C59 C58 C63 119.9(4) . . ?
C59 C58 C55 122.3(4) . . ?
C63 C58 C55 117.8(4) . . ?
C60 C59 C58 119.5(4) . . ?
C60 C59 C71 120.1(4) . . ?
C58 C59 C71 120.3(4) . . ?
C59 C60 C61 120.9(5) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C62 C61 C60 118.6(5) . . ?
C62 C61 C72 120.2(5) . . ?
C60 C61 C72 121.2(5) . . ?
C61 C62 C63 121.8(5) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 H62 119.1 . . ?
C62 C63 C58 119.2(4) . . ?
C62 C63 C73 119.9(4) . . ?
C58 C63 C73 120.9(4) . . ?
C57 C64 C65 126.4(4) . . ?
C57 C64 C51 106.4(4) . . ?
C65 C64 C51 127.2(4) . . ?
C70 C65 C66 120.3(4) . . ?
C70 C65 C64 121.7(4) . . ?
C66 C65 C64 117.9(4) . . ?
C67 C66 C65 118.9(4) . . ?
C67 C66 C74 119.9(4) . . ?
C65 C66 C74 121.2(4) . . ?
C68 C67 C66 122.1(4) . . ?
C68 C67 H67 118.9 . . ?
C66 C67 H67 118.9 . . ?
C67 C68 C69 118.5(4) . . ?
C67 C68 C75 120.1(4) . . ?
C69 C68 C75 121.4(5) . . ?
C68 C69 C70 121.7(4) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
C65 C70 C69 118.2(4) . . ?
C65 C70 C76 121.7(4) . . ?
C69 C70 C76 120.1(4) . . ?
C59 C71 H71A 109.5 . . ?
C59 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C59 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C61 C72 H72A 109.5 . . ?
C61 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C61 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C63 C73 H73A 109.5 . . ?
C63 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C63 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C66 C74 H74A 109.5 . . ?
C66 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C66 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C68 C75 H75A 109.5 . . ?
C68 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C68 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C70 C76 H76A 109.5 . . ?
C70 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C70 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C1_1 C2_1 C3_1 114.5(5) . . ?
C1_1 C2_1 H2A_1 108.6 . . ?
C3_1 C2_1 H2A_1 108.6 . . ?
C1_1 C2_1 H2B_1 108.6 . . ?
C3_1 C2_1 H2B_1 108.6 . . ?
H2A_1 C2_1 H2B_1 107.6 . . ?
C4_1 C3_1 C2_1 113.5(5) . . ?
C4_1 C3_1 H3A_1 108.9 . . ?
C2_1 C3_1 H3A_1 108.9 . . ?
C4_1 C3_1 H3B_1 108.9 . . ?
C2_1 C3_1 H3B_1 108.9 . . ?
H3A_1 C3_1 H3B_1 107.7 . . ?
C3_1 C4_1 C5_1 111.8(6) . . ?
C3_1 C4_1 H4A_1 109.3 . . ?
C5_1 C4_1 H4A_1 109.3 . . ?
C3_1 C4_1 H4B_1 109.3 . . ?
C5_1 C4_1 H4B_1 109.3 . . ?
H4A_1 C4_1 H4B_1 107.9 . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?

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
C6 C1 C2 C3 10.0(7) . . . . ?
C7 C1 C2 C3 -159.9(5) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C2 C3 C4 C5 -9.0(7) . . . . ?
C2 C3 C4 C13 154.4(5) . . . . ?
C3 C4 C5 C6 8.9(7) . . . . ?
C13 C4 C5 C6 -154.7(5) . . . . ?
C4 C5 C6 C1 0.8(7) . . . . ?
C2 C1 C6 C5 -10.1(7) . . . . ?
C7 C1 C6 C5 159.8(5) . . . . ?
C6 C1 C7 C8 -8.9(7) . . . . ?
C2 C1 C7 C8 160.3(5) . . . . ?
C6 C1 C7 C12 -177.4(4) . . . . ?
C2 C1 C7 C12 -8.2(7) . . . . ?
C12 C7 C8 C9 6.9(7) . . . . ?
C1 C7 C8 C9 -162.2(4) . . . . ?
C7 C8 C9 C10 3.5(7) . . . . ?
C8 C9 C10 C11 -11.5(7) . . . . ?
C8 C9 C10 C19 154.3(4) . . . . ?
C9 C10 C11 C12 9.4(7) . . . . ?
C19 C10 C11 C12 -156.1(4) . . . . ?
C10 C11 C12 C7 0.8(7) . . . . ?
C8 C7 C12 C11 -9.0(7) . . . . ?
C1 C7 C12 C11 160.1(4) . . . . ?
C5 C4 C13 C14 137.0(5) . . . . ?
C3 C4 C13 C14 -25.6(7) . . . . ?
C5 C4 C13 C18 -27.2(7) . . . . ?
C3 C4 C13 C18 170.1(4) . . . . ?
C18 C13 C14 C15 10.7(7) . . . . ?
C4 C13 C14 C15 -154.3(5) . . . . ?
C13 C14 C15 C16 0.3(7) . . . . ?
C14 C15 C16 C17 -11.4(6) . . . . ?
C14 C15 C16 C25 153.8(4) . . . . ?
C15 C16 C17 C18 11.8(6) . . . . ?
C25 C16 C17 C18 -153.0(4) . . . . ?
C16 C17 C18 C13 -1.1(7) . . . . ?
C14 C13 C18 C17 -10.3(6) . . . . ?
C4 C13 C18 C17 154.4(4) . . . . ?
C9 C10 C19 C20 38.1(7) . . . . ?
C11 C10 C19 C20 -156.9(5) . . . . ?
C9 C10 C19 C24 -127.0(5) . . . . ?
C11 C10 C19 C24 38.0(6) . . . . ?
C24 C19 C20 C21 7.5(7) . . . . ?
C10 C19 C20 C21 -157.6(4) . . . . ?
C19 C20 C21 C22 0.9(7) . . . . ?
C20 C21 C22 C23 -8.7(6) . . . . ?
C20 C21 C22 C31 161.1(4) . . . . ?
C21 C22 C23 C24 8.2(6) . . . . ?
C31 C22 C23 C24 -162.2(4) . . . . ?
C22 C23 C24 C19 0.2(7) . . . . ?
C20 C19 C24 C23 -8.1(7) . . . . ?
C10 C19 C24 C23 158.1(4) . . . . ?
C17 C16 C25 C26 -164.5(4) . . . . ?
C15 C16 C25 C26 31.3(6) . . . . ?
C17 C16 C25 C30 28.9(6) . . . . ?
C15 C16 C25 C30 -135.3(4) . . . . ?
C30 C25 C26 C27 9.9(6) . . . . ?
C16 C25 C26 C27 -157.1(4) . . . . ?
C25 C26 C27 C28 -0.8(7) . . . . ?
C26 C27 C28 C29 -8.7(6) . . . . ?
C26 C27 C28 C37 157.9(4) . . . . ?
C27 C28 C29 C30 8.9(6) . . . . ?
C37 C28 C29 C30 -158.0(4) . . . . ?
C28 C29 C30 C25 0.3(6) . . . . ?
C26 C25 C30 C29 -9.6(6) . . . . ?
C16 C25 C30 C29 157.8(4) . . . . ?
C23 C22 C31 C32 143.0(4) . . . . ?
C21 C22 C31 C32 -26.6(6) . . . . ?
C23 C22 C31 C36 -22.7(6) . . . . ?
C21 C22 C31 C36 167.6(4) . . . . ?
C36 C31 C32 C33 11.2(7) . . . . ?
C22 C31 C32 C33 -155.2(4) . . . . ?
C31 C32 C33 C34 2.3(7) . . . . ?
C32 C33 C34 C35 -13.7(6) . . . . ?
C32 C33 C34 C43 152.0(4) . . . . ?
C33 C34 C35 C36 11.7(6) . . . . ?
C43 C34 C35 C36 -153.9(4) . . . . ?
C34 C35 C36 C31 1.8(7) . . . . ?
C32 C31 C36 C35 -13.3(6) . . . . ?
C22 C31 C36 C35 153.0(4) . . . . ?
C27 C28 C37 C38 -41.3(6) . . . . ?
C29 C28 C37 C38 125.0(5) . . . . ?
C27 C28 C37 C42 152.8(4) . . . . ?
C29 C28 C37 C42 -40.9(6) . . . . ?
C42 C37 C38 C39 8.2(6) . . . . ?
C28 C37 C38 C39 -158.5(4) . . . . ?
C37 C38 C39 C40 -0.4(7) . . . . ?
C38 C39 C40 C41 -8.5(6) . . . . ?
C38 C39 C40 C49 156.6(4) . . . . ?
C39 C40 C41 C42 9.7(6) . . . . ?
C49 C40 C41 C42 -154.9(4) . . . . ?
C40 C41 C42 C37 -1.9(7) . . . . ?
C38 C37 C42 C41 -7.1(6) . . . . ?
C28 C37 C42 C41 159.1(4) . . . . ?
C33 C34 C43 C44 -14.8(6) . . . . ?
C35 C34 C43 C44 150.3(4) . . . . ?
C33 C34 C43 C48 178.8(4) . . . . ?
C35 C34 C43 C48 -16.2(6) . . . . ?
C48 C43 C44 C45 7.7(6) . . . . ?
C34 C43 C44 C45 -159.3(4) . . . . ?
C43 C44 C45 C46 -0.3(6) . . . . ?
C43 C44 C45 C55 165.4(4) . . . . ?
C44 C45 C46 C47 -7.3(6) . . . . ?
C55 C45 C46 C47 -175.4(4) . . . . ?
C44 C45 C46 C57 162.2(4) . . . . ?
C55 C45 C46 C57 -5.8(5) . . . . ?
C45 C46 C47 C48 7.0(6) . . . . ?
C57 C46 C47 C48 -158.9(5) . . . . ?
C46 C47 C48 C43 0.6(7) . . . . ?
C44 C43 C48 C47 -8.0(6) . . . . ?
C34 C43 C48 C47 158.6(4) . . . . ?
C39 C40 C49 C54 -130.8(4) . . . . ?
C41 C40 C49 C54 33.4(6) . . . . ?
C39 C40 C49 C50 32.0(6) . . . . ?
C41 C40 C49 C50 -163.8(4) . . . . ?
C54 C49 C50 C51 9.0(6) . . . . ?
C40 C49 C50 C51 -153.7(4) . . . . ?
C49 C50 C51 C52 0.0(6) . . . . ?
C49 C50 C51 C64 162.1(4) . . . . ?
C50 C51 C52 C53 -9.0(7) . . . . ?
C64 C51 C52 C53 -174.0(4) . . . . ?
C50 C51 C52 C56 158.3(4) . . . . ?
C64 C51 C52 C56 -6.7(5) . . . . ?
C51 C52 C53 C54 8.5(7) . . . . ?
C56 C52 C53 C54 -154.9(5) . . . . ?
C52 C53 C54 C49 0.8(7) . . . . ?
C50 C49 C54 C53 -9.6(6) . . . . ?
C40 C49 C54 C53 153.6(4) . . . . ?
C44 C45 C55 C56 -159.9(5) . . . . ?
C46 C45 C55 C56 7.1(5) . . . . ?
C44 C45 C55 C58 18.8(7) . . . . ?
C46 C45 C55 C58 -174.2(4) . . . . ?
C58 C55 C56 C57 176.1(4) . . . . ?
C45 C55 C56 C57 -5.2(5) . . . . ?
C58 C55 C56 C52 -21.6(10) . . . . ?
C45 C55 C56 C52 157.0(6) . . . . ?
C53 C52 C56 C55 5.4(10) . . . . ?
C51 C52 C56 C55 -159.7(6) . . . . ?
C53 C52 C56 C57 168.1(5) . . . . ?
C51 C52 C56 C57 3.0(5) . . . . ?
C55 C56 C57 C64 170.4(4) . . . . ?
C52 C56 C57 C64 2.0(5) . . . . ?
C55 C56 C57 C46 1.7(5) . . . . ?
C52 C56 C57 C46 -166.7(4) . . . . ?
C47 C46 C57 C64 6.9(9) . . . . ?
C45 C46 C57 C64 -160.3(6) . . . . ?
C47 C46 C57 C56 169.9(5) . . . . ?
C45 C46 C57 C56 2.7(4) . . . . ?
C56 C55 C58 C59 90.1(6) . . . . ?
C45 C55 C58 C59 -88.3(5) . . . . ?
C56 C55 C58 C63 -92.0(6) . . . . ?
C45 C55 C58 C63 89.5(5) . . . . ?
C63 C58 C59 C60 0.1(6) . . . . ?
C55 C58 C59 C60 178.0(4) . . . . ?
C63 C58 C59 C71 179.2(4) . . . . ?
C55 C58 C59 C71 -3.0(6) . . . . ?
C58 C59 C60 C61 0.0(7) . . . . ?
C71 C59 C60 C61 -179.0(5) . . . . ?
C59 C60 C61 C62 -0.7(7) . . . . ?
C59 C60 C61 C72 -179.4(5) . . . . ?
C60 C61 C62 C63 1.3(7) . . . . ?
C72 C61 C62 C63 180.0(5) . . . . ?
C61 C62 C63 C58 -1.2(7) . . . . ?
C61 C62 C63 C73 179.1(4) . . . . ?
C59 C58 C63 C62 0.4(6) . . . . ?
C55 C58 C63 C62 -177.5(4) . . . . ?
C59 C58 C63 C73 -179.9(4) . . . . ?
C55 C58 C63 C73 2.2(6) . . . . ?
C56 C57 C64 C65 171.7(4) . . . . ?
C46 C57 C64 C65 -25.8(9) . . . . ?
C56 C57 C64 C51 -6.0(5) . . . . ?
C46 C57 C64 C51 156.6(5) . . . . ?
C50 C51 C64 C57 -155.6(4) . . . . ?
C52 C51 C64 C57 8.0(5) . . . . ?
C50 C51 C64 C65 26.8(7) . . . . ?
C52 C51 C64 C65 -169.6(4) . . . . ?
C57 C64 C65 C70 73.5(6) . . . . ?
C51 C64 C65 C70 -109.3(5) . . . . ?
C57 C64 C65 C66 -102.1(5) . . . . ?
C51 C64 C65 C66 75.0(6) . . . . ?
C70 C65 C66 C67 -4.3(6) . . . . ?
C64 C65 C66 C67 171.3(4) . . . . ?
C70 C65 C66 C74 177.0(4) . . . . ?
C64 C65 C66 C74 -7.3(6) . . . . ?
C65 C66 C67 C68 -0.2(6) . . . . ?
C74 C66 C67 C68 178.5(4) . . . . ?
C66 C67 C68 C69 4.3(7) . . . . ?
C66 C67 C68 C75 -175.2(4) . . . . ?
C67 C68 C69 C70 -3.9(7) . . . . ?
C75 C68 C69 C70 175.6(4) . . . . ?
C66 C65 C70 C69 4.6(6) . . . . ?
C64 C65 C70 C69 -170.9(4) . . . . ?
C66 C65 C70 C76 -175.7(4) . . . . ?
C64 C65 C70 C76 8.8(6) . . . . ?
C68 C69 C70 C65 -0.5(7) . . . . ?
C68 C69 C70 C76 179.8(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 66.0(7) . . . . ?
C2_1 C3_1 C4_1 C5_1 175.6(6) . . . . ?

####################################################################### 
# 
# 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_Esser_DW_259_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1965552'
loop_
_audit_author_name
_audit_author_address
'Mathias Hermann'
;University of Freiburg
Germany
;
_audit_update_record             
;
2019-11-13 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C64.79 H63.90 Cl0.10 N0.95 O10'
_chemical_formula_moiety         'C60 H60 O10, 0.474(C10 H8N2), 0.052(C H2 Cl2)'
_chemical_formula_weight         1019.52
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.254(7)
_cell_length_b                   14.439(8)
_cell_length_c                   15.761(8)
_cell_angle_alpha                82.961(14)
_cell_angle_beta                 67.977(10)
_cell_angle_gamma                67.682(11)
_cell_volume                     2586(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15.72044
_cell_measurement_theta_min      33.8455
_cell_measurement_theta_max      1284.695
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'A crystal suitable for x-ray diffraction was obtained by slow diffusion ofn-hexane vapour into a chlorobenzene solution.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6497
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            45409
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_theta_min         1.394
_diffrn_reflns_theta_max         26.787
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10981
_reflns_number_gt                6579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       
'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2018.7-2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
One MOM group of the structure was disordered on two positions. 
Residual 2,2'-bipyridine and CH2Cl2 were present in the crystal with 94.8% and
5.2% occupancy accordingly in the same position in the center of the cyclic
structure. The CH2Cl2 molecule was heavily disordered, bond lenghts were fixed
with DFIX.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+0.4813P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10981
_refine_ls_number_parameters     755
_refine_ls_number_restraints     1220
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1389
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
O1 O -0.02556(14) 0.87682(13) 0.85771(11) 0.0284(4) Uani 1 1 d . U . . .
C1 C 0.0598(2) 0.88724(18) 0.79830(16) 0.0210(5) Uani 1 1 d . U . . .
O2 O 0.30073(14) 0.95500(13) 0.51116(11) 0.0268(4) Uani 1 1 d . U . . .
C2 C 0.1840(2) 0.82502(18) 0.78169(16) 0.0199(5) Uani 1 1 d . U . . .
O3 O 0.49792(14) 0.25192(12) 0.99593(11) 0.0246(4) Uani 1 1 d . U . . .
C3 C 0.2282(2) 0.73379(18) 0.82043(16) 0.0221(5) Uani 1 1 d . U . . .
H3 H 0.176576 0.706870 0.866171 0.027 Uiso 1 1 calc R U . . .
O4 O 0.69394(15) 0.22794(14) 0.96921(13) 0.0357(5) Uani 1 1 d . U . . .
C4 C 0.3489(2) 0.68187(18) 0.79179(16) 0.0204(5) Uani 1 1 d . U . . .
O5 O 0.45825(13) 0.07392(12) 0.79396(11) 0.0221(4) Uani 1 1 d . U . . .
C5 C 0.4218(2) 0.72571(18) 0.72520(16) 0.0227(6) Uani 1 1 d . U . . .
H5 H 0.504058 0.692122 0.706378 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3776(2) 0.81675(18) 0.68582(17) 0.0233(6) Uani 1 1 d . U . . .
H6 H 0.428833 0.844753 0.640934 0.028 Uiso 1 1 calc R U . . .
O6 O 0.64460(14) -0.04263(13) 0.78222(12) 0.0277(4) Uani 1 1 d . U . . .
C7 C 0.2571(2) 0.86585(17) 0.71354(16) 0.0199(5) Uani 1 1 d . U . . .
O7 O 0.15950(13) 0.37456(12) 0.17898(11) 0.0229(4) Uani 1 1 d . U . . .
C8 C 0.1875(2) 0.96016(18) 0.67530(16) 0.0210(5) Uani 1 1 d . . . . .
H8 H 0.197952 1.021275 0.688386 0.025 Uiso 1 1 calc R U . . .
O8 O -0.01013(14) 0.36528(13) 0.17144(12) 0.0280(4) Uani 1 1 d . U . . .
C9 C 0.2175(2) 0.94516(17) 0.57288(16) 0.0207(5) Uani 1 1 d . U . . .
C16 C 0.0590(2) 0.96521(18) 0.72357(16) 0.0213(5) Uani 1 1 d . . . . .
H16 H 0.003794 1.033853 0.748368 0.026 Uiso 1 1 calc R U . . .
C17 C 0.3961(2) 0.57888(18) 0.82577(16) 0.0203(5) Uani 1 1 d . U . . .
C18 C 0.3289(2) 0.54849(18) 0.90810(16) 0.0233(6) Uani 1 1 d . U . . .
H18 H 0.259257 0.596676 0.946808 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3620(2) 0.44973(18) 0.93420(16) 0.0227(6) Uani 1 1 d . U . . .
H19 H 0.314577 0.431485 0.990540 0.027 Uiso 1 1 calc R U . . .
C21 C 0.5351(2) 0.40811(18) 0.80226(17) 0.0225(6) Uani 1 1 d . U . . .
H21 H 0.608189 0.360957 0.766607 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4635(2) 0.37621(18) 0.87954(16) 0.0190(5) Uani 1 1 d . U . . .
C23 C 0.4872(2) 0.26655(18) 0.90613(16) 0.0202(5) Uani 1 1 d . U . . .
C22 C 0.5024(2) 0.50792(18) 0.77541(17) 0.0224(6) Uani 1 1 d . U . . .
H22 H 0.553553 0.527387 0.722168 0.027 Uiso 1 1 calc R U . . .
C26 C 0.4594(2) 0.17113(17) 0.75859(16) 0.0206(5) Uani 1 1 d . U . . .
C25 C 0.3571(2) 0.24543(18) 0.83282(16) 0.0221(5) Uani 1 1 d . . . . .
H25A H 0.343253 0.314317 0.809542 0.027 Uiso 1 1 calc R U . . .
H25B H 0.285455 0.231042 0.845701 0.027 Uiso 1 1 calc R U . . .
C24 C 0.3802(2) 0.23959(19) 0.92139(16) 0.0223(6) Uani 1 1 d . . . . .
H24A H 0.393386 0.170933 0.945152 0.027 Uiso 1 1 calc R U . . .
H24B H 0.310756 0.286231 0.967791 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5923(2) 0.18998(18) 0.83552(16) 0.0216(5) Uani 1 1 d . . . . .
H28A H 0.661820 0.208069 0.821115 0.026 Uiso 1 1 calc R U . . .
H28B H 0.608467 0.123058 0.863257 0.026 Uiso 1 1 calc R U . . .
C27 C 0.5743(2) 0.18361(18) 0.74606(16) 0.0218(5) Uani 1 1 d . . . . .
H27A H 0.640242 0.126308 0.708634 0.026 Uiso 1 1 calc R U . . .
H27B H 0.576694 0.245213 0.711390 0.026 Uiso 1 1 calc R U . . .
C29 C 0.4333(2) 0.19075(18) 0.67014(16) 0.0217(5) Uani 1 1 d . U . . .
C30 C 0.4013(2) 0.12755(18) 0.63289(17) 0.0213(5) Uani 1 1 d . U . . .
H30 H 0.405199 0.063937 0.658959 0.026 Uiso 1 1 calc R U . . .
C31 C 0.3641(2) 0.15552(18) 0.55891(17) 0.0226(6) Uani 1 1 d . U . . .
H31 H 0.346120 0.109721 0.533936 0.027 Uiso 1 1 calc R U . . .
C32 C 0.3527(2) 0.24958(18) 0.52073(16) 0.0215(5) Uani 1 1 d . U . . .
C33 C 0.3911(2) 0.3088(2) 0.55417(18) 0.0322(7) Uani 1 1 d . U . . .
H33 H 0.390213 0.371242 0.526452 0.039 Uiso 1 1 calc R U . . .
C34 C 0.4306(2) 0.2807(2) 0.62625(18) 0.0316(6) Uani 1 1 d . U . . .
H34 H 0.456659 0.323934 0.646380 0.038 Uiso 1 1 calc R U . . .
C35 C 0.2950(2) 0.29217(18) 0.45257(16) 0.0199(5) Uani 1 1 d . U . . .
C36 C 0.3054(2) 0.23824(18) 0.38087(16) 0.0210(5) Uani 1 1 d . U . . .
H36 H 0.349091 0.168281 0.375344 0.025 Uiso 1 1 calc R U . . .
C37 C 0.2535(2) 0.28385(18) 0.31639(16) 0.0219(5) Uani 1 1 d . U . . .
H37 H 0.264248 0.244737 0.267249 0.026 Uiso 1 1 calc R U . . .
C38 C 0.1865(2) 0.38551(18) 0.32305(16) 0.0206(5) Uani 1 1 d . U . . .
C39 C 0.1727(2) 0.43856(19) 0.39777(17) 0.0264(6) Uani 1 1 d . U . . .
H39 H 0.125546 0.507772 0.405465 0.032 Uiso 1 1 calc R U . . .
C40 C 0.2251(2) 0.39382(19) 0.46042(17) 0.0268(6) Uani 1 1 d . U . . .
H40 H 0.213658 0.432766 0.509962 0.032 Uiso 1 1 calc R U . . .
C41 C 0.1377(2) 0.44277(18) 0.24998(16) 0.0200(5) Uani 1 1 d . U . . .
C42 C 0.00648(19) 0.50802(18) 0.29305(16) 0.0211(5) Uani 1 1 d . . . . .
H42A H -0.039341 0.463696 0.311655 0.025 Uiso 1 1 calc R U . . .
H42B H -0.006133 0.541986 0.349037 0.025 Uiso 1 1 calc R U . . .
C43 C -0.0398(2) 0.58706(18) 0.22946(17) 0.0214(5) Uani 1 1 d . . . . .
H43A H -0.121867 0.629027 0.263505 0.026 Uiso 1 1 calc R U . . .
H43B H -0.038689 0.553225 0.177987 0.026 Uiso 1 1 calc R U . . .
C44 C 0.0320(2) 0.65444(18) 0.19112(16) 0.0203(5) Uani 1 1 d D U . . .
C45 C 0.15669(19) 0.58486(18) 0.13785(16) 0.0204(5) Uani 1 1 d . . . . .
H45A H 0.155731 0.550020 0.087985 0.024 Uiso 1 1 calc R U . . .
H45B H 0.206206 0.625389 0.109606 0.024 Uiso 1 1 calc R U . . .
C46 C 0.2098(2) 0.50717(18) 0.19923(16) 0.0209(5) Uani 1 1 d . . . . .
H46A H 0.218548 0.542210 0.244736 0.025 Uiso 1 1 calc R U . . .
H46B H 0.288770 0.462795 0.161207 0.025 Uiso 1 1 calc R U . . .
C47 C 0.02764(19) 0.71704(17) 0.26528(16) 0.0193(5) Uani 1 1 d . U . . .
C48 C -0.0682(2) 0.7454(2) 0.34537(18) 0.0307(6) Uani 1 1 d . U . . .
H48 H -0.135050 0.731397 0.351560 0.037 Uiso 1 1 calc R U . . .
C49 C -0.0702(2) 0.7937(2) 0.41722(18) 0.0311(6) Uani 1 1 d . U . . .
H49 H -0.138268 0.811873 0.471004 0.037 Uiso 1 1 calc R U . . .
C50 C 0.02494(19) 0.81627(17) 0.41246(16) 0.0183(5) Uani 1 1 d . U . . .
C51 C 0.1180(2) 0.7933(2) 0.32922(17) 0.0289(6) Uani 1 1 d . U . . .
H51 H 0.182644 0.811648 0.320963 0.035 Uiso 1 1 calc R U . . .
C15 C 0.0331(2) 0.93183(17) 0.64885(16) 0.0189(5) Uani 1 1 d . U . . .
C52 C 0.1197(2) 0.7446(2) 0.25797(17) 0.0275(6) Uani 1 1 d . U . . .
H52 H 0.185769 0.729853 0.202699 0.033 Uiso 1 1 calc R U . . .
C53 C 0.5751(2) 0.2873(2) 1.01098(18) 0.0289(6) Uani 1 1 d . U . . .
H53A H 0.556493 0.290941 1.077748 0.035 Uiso 1 1 calc R U . . .
H53B H 0.562082 0.356117 0.987661 0.035 Uiso 1 1 calc R U . . .
C54 C 0.7238(3) 0.1311(2) 1.0075(2) 0.0452(8) Uani 1 1 d . U . . .
H54A H 0.679639 0.095078 0.997481 0.068 Uiso 1 1 calc R U . . .
H54B H 0.704735 0.137928 1.073395 0.068 Uiso 1 1 calc R U . . .
H54C H 0.807660 0.093784 0.978085 0.068 Uiso 1 1 calc R U . . .
C55 C 0.5535(2) -0.01093(18) 0.74740(17) 0.0256(6) Uani 1 1 d . U . . .
H55A H 0.525683 -0.066544 0.751471 0.031 Uiso 1 1 calc R U . . .
H55B H 0.584577 0.004570 0.681893 0.031 Uiso 1 1 calc R U . . .
C56 C 0.6115(2) -0.0787(2) 0.87346(18) 0.0359(7) Uani 1 1 d . U . . .
H56A H 0.592861 -0.138268 0.873650 0.054 Uiso 1 1 calc R U . . .
H56B H 0.542690 -0.026512 0.913521 0.054 Uiso 1 1 calc R U . . .
H56C H 0.676100 -0.095995 0.895689 0.054 Uiso 1 1 calc R U . . .
C57 C 0.0875(2) 0.31752(19) 0.19783(18) 0.0263(6) Uani 1 1 d . U . . .
H57A H 0.134128 0.251927 0.165188 0.032 Uiso 1 1 calc R U . . .
H57B H 0.060273 0.304876 0.264285 0.032 Uiso 1 1 calc R U . . .
C58 C 0.0222(2) 0.3703(2) 0.07396(18) 0.0367(7) Uani 1 1 d . U . . .
H58A H 0.074387 0.408117 0.049569 0.055 Uiso 1 1 calc R U . . .
H58B H -0.048122 0.403915 0.058507 0.055 Uiso 1 1 calc R U . . .
H58C H 0.062325 0.302408 0.047118 0.055 Uiso 1 1 calc R U . . .
C12 C 0.0264(2) 0.86051(17) 0.49268(16) 0.0191(5) Uani 1 1 d . U . . .
C13 C -0.0663(2) 0.87731(18) 0.57862(16) 0.0218(5) Uani 1 1 d . U . . .
H13 H -0.132933 0.863588 0.583549 0.026 Uiso 1 1 calc R U . . .
C14 C -0.0648(2) 0.91261(18) 0.65557(16) 0.0220(6) Uani 1 1 d . U . . .
H14 H -0.129122 0.923513 0.711783 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1245(2) 0.91778(17) 0.56477(16) 0.0194(5) Uani 1 1 d . U . . .
C11 C 0.1223(2) 0.88270(17) 0.48716(16) 0.0193(5) Uani 1 1 d . U . . .
H11 H 0.185973 0.873928 0.430713 0.023 Uiso 1 1 calc R U . . .
O9 O -0.0208(3) 0.7153(2) 0.1266(3) 0.0216(9) Uani 0.877(4) 1 d D U P A 1
C59 C 0.0204(3) 0.7932(2) 0.0842(2) 0.0264(8) Uani 0.877(4) 1 d D U P A 1
H59A H 0.101295 0.775004 0.082016 0.032 Uiso 0.877(4) 1 calc R U P A 1
H59B H 0.022453 0.799273 0.020382 0.032 Uiso 0.877(4) 1 calc R U P A 1
O10 O -0.0492(6) 0.8868(4) 0.1300(3) 0.0298(9) Uani 0.877(4) 1 d D U P A 1
C60 C -0.1640(3) 0.9207(2) 0.1299(2) 0.0379(9) Uani 0.877(4) 1 d D U P A 1
H60A H -0.161252 0.913299 0.067960 0.057 Uiso 0.877(4) 1 calc R U P A 1
H60B H -0.204068 0.991403 0.149329 0.057 Uiso 0.877(4) 1 calc R U P A 1
H60C H -0.206500 0.881009 0.172182 0.057 Uiso 0.877(4) 1 calc R U P A 1
O9B O 0.003(2) 0.7280(18) 0.1221(17) 0.019(5) Uani 0.123(4) 1 d D U P A 2
C59B C -0.1014(18) 0.8121(15) 0.1563(17) 0.047(5) Uani 0.123(4) 1 d D U P A 2
H59C H -0.147156 0.803498 0.220779 0.056 Uiso 0.123(4) 1 calc R U P A 2
H59D H -0.150660 0.825656 0.118712 0.056 Uiso 0.123(4) 1 calc R U P A 2
O10B O -0.056(5) 0.888(4) 0.148(2) 0.052(7) Uani 0.123(4) 1 d D U P A 2
C60B C -0.010(2) 0.9153(19) 0.0558(18) 0.060(8) Uani 0.123(4) 1 d D U P A 2
H60D H 0.075868 0.885242 0.033569 0.090 Uiso 0.123(4) 1 calc R U P A 2
H60E H -0.033926 0.988341 0.052270 0.090 Uiso 0.123(4) 1 calc R U P A 2
H60F H -0.038811 0.890874 0.017873 0.090 Uiso 0.123(4) 1 calc R U P A 2
N1 N 0.3926(2) 0.56781(19) 0.44971(19) 0.0328(6) Uani 0.948(3) 1 d . U P B 1
C1A C 0.4380(2) 0.5308(2) 0.5172(2) 0.0320(7) Uani 0.948(3) 1 d . U P B 1
C2A C 0.3681(3) 0.5484(2) 0.6079(2) 0.0395(8) Uani 0.948(3) 1 d . U P B 1
H2A H 0.400187 0.522735 0.654375 0.047 Uiso 0.948(3) 1 calc R U P B 1
C3A C 0.2476(3) 0.6051(3) 0.6311(2) 0.0407(9) Uani 0.948(3) 1 d . U P B 1
H3A H 0.197765 0.617589 0.693565 0.049 Uiso 0.948(3) 1 calc R U P B 1
C4A C 0.2043(3) 0.6411(2) 0.5650(2) 0.0436(9) Uani 0.948(3) 1 d . U P B 1
H4A H 0.123607 0.679893 0.579784 0.052 Uiso 0.948(3) 1 calc R U P B 1
C5A C 0.2794(3) 0.6211(2) 0.4730(2) 0.0475(9) Uani 0.948(3) 1 d . U P B 1
H5A H 0.247978 0.646494 0.426134 0.057 Uiso 0.948(3) 1 calc R U P B 1
Cl1_1 Cl 0.347(2) 0.600(2) 0.5115(19) 0.116(10) Uani 0.052(3) 1 d D U P B 2
Cl2_1 Cl 0.256(3) 0.529(2) 0.6880(19) 0.136(12) Uani 0.052(3) 1 d D U P B 2
C1_1 C 0.257(9) 0.641(2) 0.627(3) 0.080(15) Uani 0.052(3) 1 d D U P B 2
H1A_1 H 0.177150 0.685397 0.630567 0.096 Uiso 0.052(3) 1 calc R U P B 2
H1AB_1 H 0.290026 0.678442 0.651134 0.096 Uiso 0.052(3) 1 calc R U P B 2


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
O1 C1 1.217(3) . ?
C1 C2 1.481(3) . ?
C1 C16 1.526(3) . ?
O2 C9 1.210(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.392(3) . ?
O3 C53 1.404(3) . ?
O3 C23 1.457(3) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9500 . ?
O4 C53 1.408(3) . ?
O4 C54 1.424(3) . ?
C4 C5 1.406(3) . ?
C4 C17 1.496(3) . ?
O5 C55 1.409(3) . ?
O5 C26 1.449(3) . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(3) . ?
C6 H6 0.9500 . ?
O6 C55 1.408(3) . ?
O6 C56 1.431(3) . ?
C7 C8 1.527(3) . ?
O7 C57 1.415(3) . ?
O7 C41 1.455(3) . ?
C8 C9 1.533(3) . ?
C8 C16 1.559(3) . ?
C8 H8 1.0000 . ?
O8 C57 1.406(3) . ?
O8 C58 1.432(3) . ?
C9 C10 1.481(3) . ?
C16 C15 1.518(3) . ?
C16 H16 1.0000 . ?
C17 C22 1.389(3) . ?
C17 C18 1.400(3) . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(3) . ?
C19 H19 0.9500 . ?
C21 C20 1.387(3) . ?
C21 C22 1.399(3) . ?
C21 H21 0.9500 . ?
C20 C23 1.530(3) . ?
C23 C24 1.537(3) . ?
C23 C28 1.540(3) . ?
C22 H22 0.9500 . ?
C26 C29 1.528(3) . ?
C26 C27 1.537(3) . ?
C26 C25 1.540(3) . ?
C25 C24 1.524(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C28 C27 1.534(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 C34 1.390(4) . ?
C29 C30 1.403(3) . ?
C30 C31 1.390(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(3) . ?
C32 C35 1.487(3) . ?
C33 C34 1.379(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.385(3) . ?
C35 C40 1.398(3) . ?
C36 C37 1.399(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.400(3) . ?
C38 C41 1.532(3) . ?
C39 C40 1.376(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.528(3) . ?
C41 C42 1.549(3) . ?
C42 C43 1.527(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.531(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O9 1.464(4) . ?
C44 O9B 1.478(17) . ?
C44 C45 1.533(3) . ?
C44 C47 1.534(3) . ?
C45 C46 1.528(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.380(3) . ?
C47 C52 1.384(3) . ?
C48 C49 1.388(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.392(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(3) . ?
C50 C12 1.494(3) . ?
C51 C52 1.384(3) . ?
C51 H51 0.9500 . ?
C15 C14 1.391(3) . ?
C15 C10 1.393(3) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C12 C11 1.395(3) . ?
C12 C13 1.418(3) . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C10 C11 1.394(3) . ?
C11 H11 0.9500 . ?
O9 C59 1.422(4) . ?
C59 O10 1.411(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
O10 C60 1.412(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O9B C59B 1.413(17) . ?
C59B O10B 1.416(17) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
O10B C60B 1.42(2) . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
N1 C5A 1.326(4) . ?
N1 C1A 1.370(4) . ?
C1A C2A 1.372(4) . ?
C1A C1A 1.458(6) 2_666 ?
C2A C3A 1.413(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.333(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.406(4) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
Cl1_1 C1_1 1.782(10) . ?
Cl2_1 C1_1 1.789(10) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 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
O1 C1 C2 127.2(2) . . ?
O1 C1 C16 126.2(2) . . ?
C2 C1 C16 106.6(2) . . ?
C3 C2 C7 121.6(2) . . ?
C3 C2 C1 127.6(2) . . ?
C7 C2 C1 110.6(2) . . ?
C53 O3 C23 117.88(18) . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C53 O4 C54 112.5(2) . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 C17 119.8(2) . . ?
C5 C4 C17 122.0(2) . . ?
C55 O5 C26 117.29(18) . . ?
C6 C5 C4 122.3(2) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C7 C6 C5 118.7(2) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C55 O6 C56 112.8(2) . . ?
C2 C7 C6 119.5(2) . . ?
C2 C7 C8 111.5(2) . . ?
C6 C7 C8 128.8(2) . . ?
C57 O7 C41 118.41(18) . . ?
C7 C8 C9 110.19(19) . . ?
C7 C8 C16 103.34(19) . . ?
C9 C8 C16 106.04(18) . . ?
C7 C8 H8 112.2 . . ?
C9 C8 H8 112.2 . . ?
C16 C8 H8 112.2 . . ?
C57 O8 C58 112.1(2) . . ?
O2 C9 C10 127.2(2) . . ?
O2 C9 C8 126.1(2) . . ?
C10 C9 C8 106.69(19) . . ?
C15 C16 C1 109.3(2) . . ?
C15 C16 C8 103.52(19) . . ?
C1 C16 C8 106.59(19) . . ?
C15 C16 H16 112.3 . . ?
C1 C16 H16 112.3 . . ?
C8 C16 H16 112.3 . . ?
C22 C17 C18 117.3(2) . . ?
C22 C17 C4 122.4(2) . . ?
C18 C17 C4 120.1(2) . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 121.4(2) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C20 C21 C22 121.7(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C20 C19 117.0(2) . . ?
C21 C20 C23 124.2(2) . . ?
C19 C20 C23 118.8(2) . . ?
O3 C23 C20 110.07(18) . . ?
O3 C23 C24 102.90(18) . . ?
C20 C23 C24 110.34(19) . . ?
O3 C23 C28 110.84(18) . . ?
C20 C23 C28 115.1(2) . . ?
C24 C23 C28 106.84(19) . . ?
C17 C22 C21 120.7(2) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
O5 C26 C29 110.95(18) . . ?
O5 C26 C27 111.98(19) . . ?
C29 C26 C27 111.69(19) . . ?
O5 C26 C25 103.85(18) . . ?
C29 C26 C25 108.07(19) . . ?
C27 C26 C25 109.9(2) . . ?
C24 C25 C26 112.32(19) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C25 C24 C23 111.27(19) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C27 C28 C23 113.89(19) . . ?
C27 C28 H28A 108.8 . . ?
C23 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C23 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C27 C26 114.74(19) . . ?
C28 C27 H27A 108.6 . . ?
C26 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C34 C29 C30 116.2(2) . . ?
C34 C29 C26 119.1(2) . . ?
C30 C29 C26 124.5(2) . . ?
C31 C30 C29 121.8(2) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C32 121.1(2) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 116.5(2) . . ?
C33 C32 C35 118.7(2) . . ?
C31 C32 C35 124.6(2) . . ?
C34 C33 C32 122.5(2) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 C34 C29 121.6(2) . . ?
C33 C34 H34 119.2 . . ?
C29 C34 H34 119.2 . . ?
C36 C35 C40 116.9(2) . . ?
C36 C35 C32 124.7(2) . . ?
C40 C35 C32 118.4(2) . . ?
C35 C36 C37 121.9(2) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C38 C37 C36 121.0(2) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 116.6(2) . . ?
C37 C38 C41 124.0(2) . . ?
C39 C38 C41 119.2(2) . . ?
C40 C39 C38 122.2(2) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C39 C40 C35 121.3(2) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
O7 C41 C46 103.49(18) . . ?
O7 C41 C38 110.83(19) . . ?
C46 C41 C38 107.76(19) . . ?
O7 C41 C42 111.96(18) . . ?
C46 C41 C42 111.0(2) . . ?
C38 C41 C42 111.40(19) . . ?
C43 C42 C41 114.07(19) . . ?
C43 C42 H42A 108.7 . . ?
C41 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C41 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 C44 112.52(19) . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
O9 C44 C43 102.1(2) . . ?
O9B C44 C43 117.7(12) . . ?
O9 C44 C45 109.3(2) . . ?
O9B C44 C45 103.0(10) . . ?
C43 C44 C45 106.1(2) . . ?
O9 C44 C47 113.2(2) . . ?
O9B C44 C47 104.3(12) . . ?
C43 C44 C47 113.2(2) . . ?
C45 C44 C47 112.25(19) . . ?
C46 C45 C44 112.05(19) . . ?
C46 C45 H45A 109.2 . . ?
C44 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 C41 113.96(19) . . ?
C45 C46 H46A 108.8 . . ?
C41 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C41 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C52 116.3(2) . . ?
C48 C47 C44 121.0(2) . . ?
C52 C47 C44 122.7(2) . . ?
C47 C48 C49 122.2(2) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 H48 118.9 . . ?
C48 C49 C50 121.7(2) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C51 C50 C49 115.5(2) . . ?
C51 C50 C12 122.9(2) . . ?
C49 C50 C12 121.6(2) . . ?
C52 C51 C50 122.4(2) . . ?
C52 C51 H51 118.8 . . ?
C50 C51 H51 118.8 . . ?
C14 C15 C10 119.3(2) . . ?
C14 C15 C16 128.7(2) . . ?
C10 C15 C16 112.0(2) . . ?
C47 C52 C51 121.6(2) . . ?
C47 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
O3 C53 O4 114.2(2) . . ?
O3 C53 H53A 108.7 . . ?
O4 C53 H53A 108.7 . . ?
O3 C53 H53B 108.7 . . ?
O4 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
O4 C54 H54A 109.5 . . ?
O4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O6 C55 O5 113.4(2) . . ?
O6 C55 H55A 108.9 . . ?
O5 C55 H55A 108.9 . . ?
O6 C55 H55B 108.9 . . ?
O5 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
O6 C56 H56A 109.5 . . ?
O6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O8 C57 O7 112.8(2) . . ?
O8 C57 H57A 109.0 . . ?
O7 C57 H57A 109.0 . . ?
O8 C57 H57B 109.0 . . ?
O7 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
O8 C58 H58A 109.5 . . ?
O8 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O8 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C11 C12 C13 117.0(2) . . ?
C11 C12 C50 121.1(2) . . ?
C13 C12 C50 121.8(2) . . ?
C14 C13 C12 123.4(2) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C13 C14 C15 118.5(2) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C15 C10 C11 122.1(2) . . ?
C15 C10 C9 110.1(2) . . ?
C11 C10 C9 127.9(2) . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C59 O9 C44 116.4(3) . . ?
O10 C59 O9 113.2(3) . . ?
O10 C59 H59A 108.9 . . ?
O9 C59 H59A 108.9 . . ?
O10 C59 H59B 108.9 . . ?
O9 C59 H59B 108.9 . . ?
H59A C59 H59B 107.8 . . ?
C59 O10 C60 111.9(3) . . ?
O10 C60 H60A 109.5 . . ?
O10 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O10 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59B O9B C44 115.4(19) . . ?
O9B C59B O10B 101(3) . . ?
O9B C59B H59C 111.6 . . ?
O10B C59B H59C 111.6 . . ?
O9B C59B H59D 111.6 . . ?
O10B C59B H59D 111.6 . . ?
H59C C59B H59D 109.4 . . ?
C59B O10B C60B 112(2) . . ?
O10B C60B H60D 109.5 . . ?
O10B C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
O10B C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C5A N1 C1A 119.1(3) . . ?
N1 C1A C2A 120.9(3) . . ?
N1 C1A C1A 113.7(3) . 2_666 ?
C2A C1A C1A 125.3(4) . 2_666 ?
C1A C2A C3A 119.0(3) . . ?
C1A C2A H2A 120.5 . . ?
C3A C2A H2A 120.5 . . ?
C4A C3A C2A 119.6(3) . . ?
C4A C3A H3A 120.2 . . ?
C2A C3A H3A 120.2 . . ?
C3A C4A C5A 119.3(3) . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A H4A 120.3 . . ?
N1 C5A C4A 122.1(3) . . ?
N1 C5A H5A 119.0 . . ?
C4A C5A H5A 119.0 . . ?
Cl1_1 C1_1 Cl2_1 104.6(14) . . ?
Cl1_1 C1_1 H1A_1 110.8 . . ?
Cl2_1 C1_1 H1A_1 110.8 . . ?
Cl1_1 C1_1 H1AB_1 110.8 . . ?
Cl2_1 C1_1 H1AB_1 110.8 . . ?
H1A_1 C1_1 H1AB_1 108.9 . . ?

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
O1 C1 C2 C3 11.0(4) . . . . ?
C16 C1 C2 C3 -166.7(2) . . . . ?
O1 C1 C2 C7 -174.0(2) . . . . ?
C16 C1 C2 C7 8.3(3) . . . . ?
C7 C2 C3 C4 1.0(4) . . . . ?
C1 C2 C3 C4 175.5(2) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C2 C3 C4 C17 -173.4(2) . . . . ?
C3 C4 C5 C6 -1.7(4) . . . . ?
C17 C4 C5 C6 172.7(2) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C3 C2 C7 C6 -2.7(3) . . . . ?
C1 C2 C7 C6 -178.1(2) . . . . ?
C3 C2 C7 C8 173.9(2) . . . . ?
C1 C2 C7 C8 -1.4(3) . . . . ?
C5 C6 C7 C2 2.2(3) . . . . ?
C5 C6 C7 C8 -173.8(2) . . . . ?
C2 C7 C8 C9 -118.7(2) . . . . ?
C6 C7 C8 C9 57.6(3) . . . . ?
C2 C7 C8 C16 -5.8(3) . . . . ?
C6 C7 C8 C16 170.5(2) . . . . ?
C7 C8 C9 O2 -82.6(3) . . . . ?
C16 C8 C9 O2 166.2(2) . . . . ?
C7 C8 C9 C10 98.0(2) . . . . ?
C16 C8 C9 C10 -13.2(2) . . . . ?
O1 C1 C16 C15 -78.1(3) . . . . ?
C2 C1 C16 C15 99.7(2) . . . . ?
O1 C1 C16 C8 170.6(2) . . . . ?
C2 C1 C16 C8 -11.6(2) . . . . ?
C7 C8 C16 C15 -104.8(2) . . . . ?
C9 C8 C16 C15 11.1(2) . . . . ?
C7 C8 C16 C1 10.5(2) . . . . ?
C9 C8 C16 C1 126.4(2) . . . . ?
C3 C4 C17 C22 151.9(2) . . . . ?
C5 C4 C17 C22 -22.5(3) . . . . ?
C3 C4 C17 C18 -23.5(3) . . . . ?
C5 C4 C17 C18 162.1(2) . . . . ?
C22 C17 C18 C19 -5.7(3) . . . . ?
C4 C17 C18 C19 169.9(2) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C22 C21 C20 C19 -5.6(3) . . . . ?
C22 C21 C20 C23 172.4(2) . . . . ?
C18 C19 C20 C21 5.7(3) . . . . ?
C18 C19 C20 C23 -172.4(2) . . . . ?
C53 O3 C23 C20 -51.2(3) . . . . ?
C53 O3 C23 C24 -168.8(2) . . . . ?
C53 O3 C23 C28 77.3(2) . . . . ?
C21 C20 C23 O3 120.6(2) . . . . ?
C19 C20 C23 O3 -61.5(3) . . . . ?
C21 C20 C23 C24 -126.5(2) . . . . ?
C19 C20 C23 C24 51.4(3) . . . . ?
C21 C20 C23 C28 -5.5(3) . . . . ?
C19 C20 C23 C28 172.4(2) . . . . ?
C18 C17 C22 C21 5.8(3) . . . . ?
C4 C17 C22 C21 -169.7(2) . . . . ?
C20 C21 C22 C17 -0.1(4) . . . . ?
C55 O5 C26 C29 73.5(2) . . . . ?
C55 O5 C26 C27 -52.0(3) . . . . ?
C55 O5 C26 C25 -170.62(18) . . . . ?
O5 C26 C25 C24 68.1(2) . . . . ?
C29 C26 C25 C24 -174.00(19) . . . . ?
C27 C26 C25 C24 -51.9(3) . . . . ?
C26 C25 C24 C23 61.7(3) . . . . ?
O3 C23 C24 C25 -177.30(18) . . . . ?
C20 C23 C24 C25 65.3(3) . . . . ?
C28 C23 C24 C25 -60.5(2) . . . . ?
O3 C23 C28 C27 166.20(18) . . . . ?
C20 C23 C28 C27 -68.1(3) . . . . ?
C24 C23 C28 C27 54.8(3) . . . . ?
C23 C28 C27 C26 -50.1(3) . . . . ?
O5 C26 C27 C28 -68.7(3) . . . . ?
C29 C26 C27 C28 166.1(2) . . . . ?
C25 C26 C27 C28 46.2(3) . . . . ?
O5 C26 C29 C34 179.9(2) . . . . ?
C27 C26 C29 C34 -54.4(3) . . . . ?
C25 C26 C29 C34 66.7(3) . . . . ?
O5 C26 C29 C30 5.8(3) . . . . ?
C27 C26 C29 C30 131.5(2) . . . . ?
C25 C26 C29 C30 -107.5(3) . . . . ?
C34 C29 C30 C31 -2.8(3) . . . . ?
C26 C29 C30 C31 171.5(2) . . . . ?
C29 C30 C31 C32 -2.5(4) . . . . ?
C30 C31 C32 C33 6.2(4) . . . . ?
C30 C31 C32 C35 -169.2(2) . . . . ?
C31 C32 C33 C34 -4.8(4) . . . . ?
C35 C32 C33 C34 170.9(2) . . . . ?
C32 C33 C34 C29 -0.5(4) . . . . ?
C30 C29 C34 C33 4.3(4) . . . . ?
C26 C29 C34 C33 -170.4(2) . . . . ?
C33 C32 C35 C36 144.9(2) . . . . ?
C31 C32 C35 C36 -39.7(4) . . . . ?
C33 C32 C35 C40 -35.0(3) . . . . ?
C31 C32 C35 C40 140.3(3) . . . . ?
C40 C35 C36 C37 3.1(3) . . . . ?
C32 C35 C36 C37 -176.8(2) . . . . ?
C35 C36 C37 C38 -1.6(4) . . . . ?
C36 C37 C38 C39 -0.9(3) . . . . ?
C36 C37 C38 C41 173.3(2) . . . . ?
C37 C38 C39 C40 1.8(4) . . . . ?
C41 C38 C39 C40 -172.7(2) . . . . ?
C38 C39 C40 C35 -0.3(4) . . . . ?
C36 C35 C40 C39 -2.2(4) . . . . ?
C32 C35 C40 C39 177.7(2) . . . . ?
C57 O7 C41 C46 -167.18(19) . . . . ?
C57 O7 C41 C38 77.5(2) . . . . ?
C57 O7 C41 C42 -47.5(3) . . . . ?
C37 C38 C41 O7 6.6(3) . . . . ?
C39 C38 C41 O7 -179.3(2) . . . . ?
C37 C38 C41 C46 -106.0(3) . . . . ?
C39 C38 C41 C46 68.1(3) . . . . ?
C37 C38 C41 C42 132.0(2) . . . . ?
C39 C38 C41 C42 -53.9(3) . . . . ?
O7 C41 C42 C43 -70.5(3) . . . . ?
C46 C41 C42 C43 44.6(3) . . . . ?
C38 C41 C42 C43 164.7(2) . . . . ?
C41 C42 C43 C44 -54.1(3) . . . . ?
C42 C43 C44 O9 174.5(2) . . . . ?
C42 C43 C44 O9B 174.6(12) . . . . ?
C42 C43 C44 C45 60.0(2) . . . . ?
C42 C43 C44 C47 -63.5(3) . . . . ?
O9 C44 C45 C46 -170.4(2) . . . . ?
O9B C44 C45 C46 174.8(13) . . . . ?
C43 C44 C45 C46 -61.0(2) . . . . ?
C47 C44 C45 C46 63.1(3) . . . . ?
C44 C45 C46 C41 56.4(3) . . . . ?
O7 C41 C46 C45 74.6(2) . . . . ?
C38 C41 C46 C45 -167.97(19) . . . . ?
C42 C41 C46 C45 -45.7(3) . . . . ?
O9 C44 C47 C48 87.1(3) . . . . ?
O9B C44 C47 C48 100.7(11) . . . . ?
C43 C44 C47 C48 -28.5(3) . . . . ?
C45 C44 C47 C48 -148.5(2) . . . . ?
O9 C44 C47 C52 -95.6(3) . . . . ?
O9B C44 C47 C52 -82.0(11) . . . . ?
C43 C44 C47 C52 148.8(2) . . . . ?
C45 C44 C47 C52 28.8(3) . . . . ?
C52 C47 C48 C49 -3.7(4) . . . . ?
C44 C47 C48 C49 173.8(2) . . . . ?
C47 C48 C49 C50 -0.1(4) . . . . ?
C48 C49 C50 C51 4.1(4) . . . . ?
C48 C49 C50 C12 -174.8(2) . . . . ?
C49 C50 C51 C52 -4.5(4) . . . . ?
C12 C50 C51 C52 174.4(2) . . . . ?
C1 C16 C15 C14 59.7(3) . . . . ?
C8 C16 C15 C14 173.0(2) . . . . ?
C1 C16 C15 C10 -118.6(2) . . . . ?
C8 C16 C15 C10 -5.3(3) . . . . ?
C48 C47 C52 C51 3.4(4) . . . . ?
C44 C47 C52 C51 -174.1(2) . . . . ?
C50 C51 C52 C47 0.8(4) . . . . ?
C23 O3 C53 O4 -75.2(3) . . . . ?
C54 O4 C53 O3 -66.1(3) . . . . ?
C56 O6 C55 O5 66.0(3) . . . . ?
C26 O5 C55 O6 91.4(2) . . . . ?
C58 O8 C57 O7 68.9(3) . . . . ?
C41 O7 C57 O8 91.7(2) . . . . ?
C51 C50 C12 C11 1.1(4) . . . . ?
C49 C50 C12 C11 179.9(2) . . . . ?
C51 C50 C12 C13 -175.9(2) . . . . ?
C49 C50 C12 C13 3.0(4) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C50 C12 C13 C14 176.1(2) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C10 C15 C14 C13 1.8(3) . . . . ?
C16 C15 C14 C13 -176.4(2) . . . . ?
C14 C15 C10 C11 -1.5(3) . . . . ?
C16 C15 C10 C11 177.0(2) . . . . ?
C14 C15 C10 C9 178.5(2) . . . . ?
C16 C15 C10 C9 -3.0(3) . . . . ?
O2 C9 C10 C15 -169.1(2) . . . . ?
C8 C9 C10 C15 10.3(3) . . . . ?
O2 C9 C10 C11 10.9(4) . . . . ?
C8 C9 C10 C11 -169.7(2) . . . . ?
C15 C10 C11 C12 -0.1(3) . . . . ?
C9 C10 C11 C12 179.9(2) . . . . ?
C13 C12 C11 C10 1.2(3) . . . . ?
C50 C12 C11 C10 -175.8(2) . . . . ?
C43 C44 O9 C59 174.7(3) . . . . ?
C45 C44 O9 C59 -73.3(4) . . . . ?
C47 C44 O9 C59 52.7(4) . . . . ?
C44 O9 C59 O10 -94.8(4) . . . . ?
O9 C59 O10 C60 -62.9(4) . . . . ?
C43 C44 O9B C59B 74(3) . . . . ?
C45 C44 O9B C59B -170(2) . . . . ?
C47 C44 O9B C59B -53(2) . . . . ?
C44 O9B C59B O10B 109(3) . . . . ?
O9B C59B O10B C60B 73(5) . . . . ?
C5A N1 C1A C2A -0.1(4) . . . . ?
C5A N1 C1A C1A 176.8(3) . . . 2_666 ?
N1 C1A C2A C3A 0.2(4) . . . . ?
C1A C1A C2A C3A -176.3(3) 2_666 . . . ?
C1A C2A C3A C4A -0.5(5) . . . . ?
C2A C3A C4A C5A 0.6(5) . . . . ?
C1A N1 C5A C4A 0.2(5) . . . . ?
C3A C4A C5A N1 -0.4(5) . . . . ?

####################################################################### 
# 
# 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_mo_Esser_JW_581_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2036550'
loop_
_audit_author_name
_audit_author_address
'Mathias Hermann'
;University of Freiburg
Germany
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V70 by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C28 H32 B2 O6'
_chemical_formula_moiety         'C28 H32 B2 O6'
_chemical_formula_weight         486.15
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6190(7)
_cell_length_b                   11.0730(8)
_cell_length_c                   11.4420(9)
_cell_angle_alpha                88.121(3)
_cell_angle_beta                 83.773(3)
_cell_angle_gamma                83.522(3)
_cell_volume                     1328.63(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.782
_cell_measurement_theta_max      30.527
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'slow evaporation of a ethyl acetate solution'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7236
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.994
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 HPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            61908
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_theta_min         2.531
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             8013
_reflns_number_gt                7342
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The two pinacolboron moieties are disordered, bond lenght and rigid-bond
restraints are applied.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+0.4124P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8013
_refine_ls_number_parameters     499
_refine_ls_number_restraints     301
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
B B 0.0013 0.0007 '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'

_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_
_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
O1 O 0.45097(7) 0.71319(6) 1.01163(6) 0.02322(14) Uani 1 1 d . . . . .
B1_1 B 0.2227(3) 1.1419(3) 0.8337(5) 0.0171(6) Uani 0.856(3) 1 d D . P A 1
O3_1 O 0.2023(3) 1.2577(3) 0.7894(2) 0.0286(5) Uani 0.856(3) 1 d D . P A 1
O4_1 O 0.1144(2) 1.0909(3) 0.8734(2) 0.0243(5) Uani 0.856(3) 1 d D . P A 1
C17_1 C 0.0643(2) 1.2846(2) 0.7860(2) 0.0255(4) Uani 0.856(3) 1 d D . P A 1
C18_1 C 0.00763(10) 1.18692(10) 0.87198(13) 0.0201(2) Uani 0.856(3) 1 d D . P A
1
C19_1 C 0.02251(15) 1.41486(13) 0.8197(3) 0.0538(6) Uani 0.856(3) 1 d D . P A 1
H19A_1 H 0.061435 1.469555 0.760826 0.081 Uiso 0.856(3) 1 calc R U P A 1
H19B_1 H 0.049462 1.429196 0.896809 0.081 Uiso 0.856(3) 1 calc R U P A 1
H19C_1 H -0.070516 1.430358 0.823201 0.081 Uiso 0.856(3) 1 calc R U P A 1
C20_1 C -0.02413(13) 1.22818(17) 0.99818(12) 0.0427(4) Uani 0.856(3) 1 d D . P
A 1
H20A_1 H 0.047913 1.265288 1.022991 0.064 Uiso 0.856(3) 1 calc R U P A 1
H20B_1 H -0.040883 1.157953 1.049554 0.064 Uiso 0.856(3) 1 calc R U P A 1
H20C_1 H -0.099904 1.287902 1.003368 0.064 Uiso 0.856(3) 1 calc R U P A 1
C21_1 C 0.04442(17) 1.2634(2) 0.65837(13) 0.0579(6) Uani 0.856(3) 1 d D . P A 1
H21A_1 H 0.091173 1.319120 0.606509 0.087 Uiso 0.856(3) 1 calc R U P A 1
H21B_1 H -0.046622 1.278192 0.648629 0.087 Uiso 0.856(3) 1 calc R U P A 1
H21C_1 H 0.075954 1.179291 0.638085 0.087 Uiso 0.856(3) 1 calc R U P A 1
C22_1 C -0.10534(12) 1.13234(13) 0.83358(17) 0.0403(4) Uani 0.856(3) 1 d D . P
A 1
H22A_1 H -0.177825 1.195376 0.832319 0.060 Uiso 0.856(3) 1 calc R U P A 1
H22B_1 H -0.128371 1.066974 0.888883 0.060 Uiso 0.856(3) 1 calc R U P A 1
H22C_1 H -0.082944 1.099338 0.754686 0.060 Uiso 0.856(3) 1 calc R U P A 1
B1_2 B 0.2257(19) 1.1444(19) 0.821(4) 0.0171(6) Uani 0.144(3) 1 d D . P A 2
O3_2 O 0.2019(18) 1.2676(17) 0.8177(13) 0.020(2) Uani 0.144(3) 1 d D . P A 2
O4_2 O 0.1156(13) 1.0926(14) 0.8430(13) 0.021(2) Uani 0.144(3) 1 d D . P A 2
C17_2 C 0.0697(17) 1.2987(13) 0.7930(11) 0.030(3) Uani 0.144(3) 1 d D . P A 2
C18_2 C 0.0085(6) 1.1771(6) 0.8138(7) 0.0246(13) Uani 0.144(3) 1 d D . P A 2
C19_2 C 0.0454(10) 1.3868(14) 0.8927(14) 0.067(4) Uani 0.144(3) 1 d D . P A 2
H19A_2 H 0.099048 1.453017 0.876312 0.100 Uiso 0.144(3) 1 calc R U P A 2
H19B_2 H 0.065821 1.344344 0.965963 0.100 Uiso 0.144(3) 1 calc R U P A 2
H19C_2 H -0.044532 1.420175 0.900777 0.100 Uiso 0.144(3) 1 calc R U P A 2
C20_2 C -0.1029(8) 1.1755(9) 0.9041(9) 0.044(2) Uani 0.144(3) 1 d D . P A 2
H20A_2 H -0.177342 1.222730 0.875066 0.066 Uiso 0.144(3) 1 calc R U P A 2
H20B_2 H -0.083831 1.211358 0.976499 0.066 Uiso 0.144(3) 1 calc R U P A 2
H20C_2 H -0.121138 1.091444 0.920444 0.066 Uiso 0.144(3) 1 calc R U P A 2
C21_2 C 0.0444(11) 1.3603(15) 0.6764(10) 0.067(4) Uani 0.144(3) 1 d D . P A 2
H21A_2 H 0.070162 1.442655 0.674310 0.100 Uiso 0.144(3) 1 calc R U P A 2
H21B_2 H -0.046766 1.364704 0.667315 0.100 Uiso 0.144(3) 1 calc R U P A 2
H21C_2 H 0.093282 1.313491 0.612164 0.100 Uiso 0.144(3) 1 calc R U P A 2
C22_2 C -0.0234(9) 1.1244(9) 0.6987(8) 0.042(2) Uani 0.144(3) 1 d D . P A 2
H22A_2 H -0.098045 1.172974 0.671411 0.063 Uiso 0.144(3) 1 calc R U P A 2
H22B_2 H -0.042004 1.040151 0.712938 0.063 Uiso 0.144(3) 1 calc R U P A 2
H22C_2 H 0.049436 1.126618 0.638549 0.063 Uiso 0.144(3) 1 calc R U P A 2
B2_4 B 0.723(3) 0.382(2) 0.5477(15) 0.024(3) Uani 0.220(2) 1 d D . P B 1
O5_4 O 0.7772(8) 0.3955(10) 0.4354(10) 0.0247(15) Uani 0.220(2) 1 d D . P B 1
O6_4 O 0.6956(19) 0.2664(15) 0.5632(14) 0.032(3) Uani 0.220(2) 1 d D . P B 1
C23_4 C 0.7391(11) 0.2998(11) 0.3617(10) 0.027(2) Uani 0.220(2) 1 d D . P B 1
C24_4 C 0.7192(8) 0.1950(9) 0.4538(9) 0.034(2) Uani 0.220(2) 1 d D . P B 1
C25_4 C 0.8436(6) 0.2722(5) 0.2620(4) 0.0385(13) Uani 0.220(2) 1 d D . P B 1
H25A_4 H 0.828347 0.199115 0.221938 0.058 Uiso 0.220(2) 1 calc R U P B 1
H25B_4 H 0.926265 0.258518 0.293613 0.058 Uiso 0.220(2) 1 calc R U P B 1
H25C_4 H 0.843650 0.341013 0.205911 0.058 Uiso 0.220(2) 1 calc R U P B 1
C26_4 C 0.8427(7) 0.1102(5) 0.4640(5) 0.0461(17) Uani 0.220(2) 1 d D . P B 1
H26A_4 H 0.867950 0.067825 0.389862 0.069 Uiso 0.220(2) 1 calc R U P B 1
H26B_4 H 0.828391 0.050549 0.527872 0.069 Uiso 0.220(2) 1 calc R U P B 1
H26C_4 H 0.910464 0.158210 0.480830 0.069 Uiso 0.220(2) 1 calc R U P B 1
C27_4 C 0.6181(7) 0.3577(7) 0.3126(7) 0.058(2) Uani 0.220(2) 1 d D . P B 1
H27A_4 H 0.636784 0.430210 0.265442 0.087 Uiso 0.220(2) 1 calc R U P B 1
H27B_4 H 0.552883 0.380651 0.377717 0.087 Uiso 0.220(2) 1 calc R U P B 1
H27C_4 H 0.586955 0.299279 0.263187 0.087 Uiso 0.220(2) 1 calc R U P B 1
C28_4 C 0.6085(8) 0.1248(8) 0.4350(6) 0.058(2) Uani 0.220(2) 1 d D . P B 1
H28A_4 H 0.528709 0.179000 0.445227 0.087 Uiso 0.220(2) 1 calc R U P B 1
H28B_4 H 0.604733 0.057270 0.492388 0.087 Uiso 0.220(2) 1 calc R U P B 1
H28C_4 H 0.620608 0.092704 0.355268 0.087 Uiso 0.220(2) 1 calc R U P B 1
B2_5 B 0.7163(9) 0.3716(5) 0.5472(4) 0.0179(7) Uani 0.780(2) 1 d D . P B 2
O5_5 O 0.7429(2) 0.4081(3) 0.4316(3) 0.0213(4) Uani 0.780(2) 1 d D . P B 2
O6_5 O 0.6900(4) 0.2540(3) 0.5638(3) 0.0194(4) Uani 0.780(2) 1 d D . P B 2
C23_5 C 0.7565(3) 0.2981(3) 0.3622(2) 0.0195(4) Uani 0.780(2) 1 d D . P B 2
C24_5 C 0.6837(3) 0.2072(2) 0.4462(2) 0.0228(4) Uani 0.780(2) 1 d D . P B 2
C25_5 C 0.89833(13) 0.25780(14) 0.33880(12) 0.0310(3) Uani 0.780(2) 1 d D . P B
2
H25A_5 H 0.911615 0.185253 0.290250 0.046 Uiso 0.780(2) 1 calc R U P B 2
H25B_5 H 0.933855 0.238868 0.413659 0.046 Uiso 0.780(2) 1 calc R U P B 2
H25C_5 H 0.941015 0.323267 0.297407 0.046 Uiso 0.780(2) 1 calc R U P B 2
C26_5 C 0.74275(19) 0.07653(12) 0.44349(13) 0.0378(4) Uani 0.780(2) 1 d D . P B
2
H26A_5 H 0.748407 0.046617 0.363214 0.057 Uiso 0.780(2) 1 calc R U P B 2
H26B_5 H 0.689795 0.026774 0.496398 0.057 Uiso 0.780(2) 1 calc R U P B 2
H26C_5 H 0.828351 0.071417 0.469086 0.057 Uiso 0.780(2) 1 calc R U P B 2
C27_5 C 0.69893(14) 0.33004(12) 0.24747(11) 0.0275(3) Uani 0.780(2) 1 d D . P B
2
H27A_5 H 0.748195 0.388503 0.201823 0.041 Uiso 0.780(2) 1 calc R U P B 2
H27B_5 H 0.610467 0.365985 0.264704 0.041 Uiso 0.780(2) 1 calc R U P B 2
H27C_5 H 0.701070 0.256216 0.202019 0.041 Uiso 0.780(2) 1 calc R U P B 2
C28_5 C 0.54167(15) 0.21418(17) 0.43183(13) 0.0365(4) Uani 0.780(2) 1 d D . P B
2
H28A_5 H 0.504069 0.299143 0.435553 0.055 Uiso 0.780(2) 1 calc R U P B 2
H28B_5 H 0.499292 0.166692 0.495065 0.055 Uiso 0.780(2) 1 calc R U P B 2
H28C_5 H 0.530543 0.181173 0.355644 0.055 Uiso 0.780(2) 1 calc R U P B 2
C1 C 0.52256(8) 0.77358(7) 0.95108(7) 0.01668(15) Uani 1 1 d . . . . .
O2 O 0.81002(7) 0.84737(6) 0.63553(7) 0.02995(17) Uani 1 1 d . . . . .
C2 C 0.48968(8) 0.89270(7) 0.89405(7) 0.01531(14) Uani 1 1 d . . . . .
C3 C 0.36985(8) 0.95866(7) 0.89549(7) 0.01631(15) Uani 1 1 d . . . . .
H3 H 0.297374 0.928276 0.937311 0.020 Uiso 1 1 calc R U . . .
C4 C 0.35761(8) 1.07023(7) 0.83456(7) 0.01643(15) Uani 1 1 d D . . . .
C5 C 0.46796(8) 1.11227(7) 0.77374(7) 0.01712(15) Uani 1 1 d . . . . .
H5 H 0.460186 1.188477 0.733043 0.021 Uiso 1 1 calc R U . . .
C6 C 0.58790(8) 1.04576(7) 0.77138(7) 0.01684(15) Uani 1 1 d . . . . .
H6 H 0.660712 1.075296 0.729308 0.020 Uiso 1 1 calc R U . . .
C7 C 0.59779(8) 0.93447(7) 0.83270(7) 0.01521(14) Uani 1 1 d . . . . .
C8 C 0.71445(8) 0.84316(7) 0.84045(8) 0.01747(15) Uani 1 1 d . . . . .
H8 H 0.783367 0.878939 0.876126 0.021 Uiso 1 1 calc R U . . .
C9 C 0.76185(8) 0.79072(8) 0.71794(8) 0.01984(16) Uani 1 1 d . . . . .
C10 C 0.73401(8) 0.66238(7) 0.72098(8) 0.01788(15) Uani 1 1 d . . . . .
C11 C 0.74856(9) 0.58100(8) 0.62861(8) 0.02035(16) Uani 1 1 d . . . . .
H11 H 0.784090 0.604233 0.552521 0.024 Uiso 1 1 calc R U . . .
C12 C 0.71012(8) 0.46468(8) 0.64957(7) 0.01898(16) Uani 1 1 d . . . . .
C13 C 0.65997(8) 0.43290(7) 0.76449(8) 0.01843(16) Uani 1 1 d . . . . .
H13 H 0.634900 0.353649 0.779174 0.022 Uiso 1 1 calc R U . . .
C14 C 0.64597(8) 0.51381(7) 0.85721(7) 0.01807(15) Uani 1 1 d . . . . .
H14 H 0.612711 0.490445 0.934024 0.022 Uiso 1 1 calc R U . . .
C15 C 0.68231(8) 0.62995(7) 0.83359(7) 0.01632(15) Uani 1 1 d . . . . .
C16 C 0.66552(8) 0.73608(7) 0.91626(7) 0.01718(15) Uani 1 1 d . . . . .
H16 H 0.713311 0.717996 0.986570 0.021 Uiso 1 1 calc R U . . .


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
O1 C1 1.2145(11) . ?
B1_1 O4_1 1.366(3) . ?
B1_1 O3_1 1.366(3) . ?
B1_1 C4 1.558(3) . ?
O3_1 C17_1 1.467(3) . ?
O4_1 C18_1 1.465(3) . ?
C17_1 C19_1 1.510(3) . ?
C17_1 C21_1 1.528(3) . ?
C17_1 C18_1 1.565(2) . ?
C18_1 C22_1 1.5142(18) . ?
C18_1 C20_1 1.5201(19) . ?
C19_1 H19A_1 0.9800 . ?
C19_1 H19B_1 0.9800 . ?
C19_1 H19C_1 0.9800 . ?
C20_1 H20A_1 0.9800 . ?
C20_1 H20B_1 0.9800 . ?
C20_1 H20C_1 0.9800 . ?
C21_1 H21A_1 0.9800 . ?
C21_1 H21B_1 0.9800 . ?
C21_1 H21C_1 0.9800 . ?
C22_1 H22A_1 0.9800 . ?
C22_1 H22B_1 0.9800 . ?
C22_1 H22C_1 0.9800 . ?
B1_2 O4_2 1.356(14) . ?
B1_2 O3_2 1.359(15) . ?
B1_2 C4 1.56(2) . ?
O3_2 C17_2 1.463(15) . ?
O4_2 C18_2 1.450(12) . ?
C17_2 C19_2 1.508(13) . ?
C17_2 C21_2 1.514(12) . ?
C17_2 C18_2 1.560(13) . ?
C18_2 C20_2 1.486(9) . ?
C18_2 C22_2 1.543(10) . ?
C19_2 H19A_2 0.9800 . ?
C19_2 H19B_2 0.9800 . ?
C19_2 H19C_2 0.9800 . ?
C20_2 H20A_2 0.9800 . ?
C20_2 H20B_2 0.9800 . ?
C20_2 H20C_2 0.9800 . ?
C21_2 H21A_2 0.9800 . ?
C21_2 H21B_2 0.9800 . ?
C21_2 H21C_2 0.9800 . ?
C22_2 H22A_2 0.9800 . ?
C22_2 H22B_2 0.9800 . ?
C22_2 H22C_2 0.9800 . ?
B2_4 O6_4 1.347(13) . ?
B2_4 O5_4 1.361(14) . ?
B2_4 C12 1.490(16) . ?
O5_4 C23_4 1.492(13) . ?
O6_4 C24_4 1.486(13) . ?
C23_4 C25_4 1.516(11) . ?
C23_4 C27_4 1.524(12) . ?
C23_4 C24_4 1.559(13) . ?
C24_4 C28_4 1.518(10) . ?
C24_4 C26_4 1.538(10) . ?
C25_4 H25A_4 0.9800 . ?
C25_4 H25B_4 0.9800 . ?
C25_4 H25C_4 0.9800 . ?
C26_4 H26A_4 0.9800 . ?
C26_4 H26B_4 0.9800 . ?
C26_4 H26C_4 0.9800 . ?
C27_4 H27A_4 0.9800 . ?
C27_4 H27B_4 0.9800 . ?
C27_4 H27C_4 0.9800 . ?
C28_4 H28A_4 0.9800 . ?
C28_4 H28B_4 0.9800 . ?
C28_4 H28C_4 0.9800 . ?
B2_5 O6_5 1.365(3) . ?
B2_5 O5_5 1.379(4) . ?
B2_5 C12 1.577(4) . ?
O5_5 C23_5 1.461(4) . ?
O6_5 C24_5 1.469(4) . ?
C23_5 C25_5 1.519(4) . ?
C23_5 C27_5 1.522(3) . ?
C23_5 C24_5 1.577(3) . ?
C24_5 C26_5 1.511(3) . ?
C24_5 C28_5 1.528(3) . ?
C25_5 H25A_5 0.9800 . ?
C25_5 H25B_5 0.9800 . ?
C25_5 H25C_5 0.9800 . ?
C26_5 H26A_5 0.9800 . ?
C26_5 H26B_5 0.9800 . ?
C26_5 H26C_5 0.9800 . ?
C27_5 H27A_5 0.9800 . ?
C27_5 H27B_5 0.9800 . ?
C27_5 H27C_5 0.9800 . ?
C28_5 H28A_5 0.9800 . ?
C28_5 H28B_5 0.9800 . ?
C28_5 H28C_5 0.9800 . ?
C1 C2 1.4753(11) . ?
C1 C16 1.5404(12) . ?
O2 C9 1.2137(11) . ?
C2 C3 1.3927(11) . ?
C2 C7 1.3959(11) . ?
C3 C4 1.3986(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.4139(11) . ?
C5 C6 1.3955(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.3971(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.5167(11) . ?
C8 C9 1.5458(12) . ?
C8 C16 1.5499(12) . ?
C8 H8 1.0000 . ?
C9 C10 1.4825(12) . ?
C10 C11 1.3958(12) . ?
C10 C15 1.3969(12) . ?
C11 C12 1.4001(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.4129(12) . ?
C13 C14 1.3959(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.3936(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.5154(11) . ?
C16 H16 1.0000 . ?

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
O4_1 B1_1 O3_1 114.6(3) . . ?
O4_1 B1_1 C4 121.9(2) . . ?
O3_1 B1_1 C4 123.4(3) . . ?
B1_1 O3_1 C17_1 106.7(3) . . ?
B1_1 O4_1 C18_1 107.2(2) . . ?
O3_1 C17_1 C19_1 109.93(19) . . ?
O3_1 C17_1 C21_1 104.12(19) . . ?
C19_1 C17_1 C21_1 111.36(19) . . ?
O3_1 C17_1 C18_1 103.56(19) . . ?
C19_1 C17_1 C18_1 114.99(18) . . ?
C21_1 C17_1 C18_1 112.01(18) . . ?
O4_1 C18_1 C22_1 108.36(15) . . ?
O4_1 C18_1 C20_1 106.13(14) . . ?
C22_1 C18_1 C20_1 109.07(12) . . ?
O4_1 C18_1 C17_1 102.67(15) . . ?
C22_1 C18_1 C17_1 115.72(15) . . ?
C20_1 C18_1 C17_1 114.12(14) . . ?
C17_1 C19_1 H19A_1 109.5 . . ?
C17_1 C19_1 H19B_1 109.5 . . ?
H19A_1 C19_1 H19B_1 109.5 . . ?
C17_1 C19_1 H19C_1 109.5 . . ?
H19A_1 C19_1 H19C_1 109.5 . . ?
H19B_1 C19_1 H19C_1 109.5 . . ?
C18_1 C20_1 H20A_1 109.5 . . ?
C18_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
C18_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?
C17_1 C21_1 H21A_1 109.5 . . ?
C17_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
C17_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
C18_1 C22_1 H22A_1 109.5 . . ?
C18_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
C18_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
O4_2 B1_2 O3_2 110.7(18) . . ?
O4_2 B1_2 C4 121.3(15) . . ?
O3_2 B1_2 C4 125.8(17) . . ?
B1_2 O3_2 C17_2 107.8(16) . . ?
B1_2 O4_2 C18_2 110.4(13) . . ?
O3_2 C17_2 C19_2 91.2(10) . . ?
O3_2 C17_2 C21_2 118.6(13) . . ?
C19_2 C17_2 C21_2 111.8(13) . . ?
O3_2 C17_2 C18_2 104.4(13) . . ?
C19_2 C17_2 C18_2 116.1(11) . . ?
C21_2 C17_2 C18_2 112.9(10) . . ?
O4_2 C18_2 C20_2 112.0(8) . . ?
O4_2 C18_2 C22_2 101.8(9) . . ?
C20_2 C18_2 C22_2 109.4(7) . . ?
O4_2 C18_2 C17_2 102.2(10) . . ?
C20_2 C18_2 C17_2 117.5(9) . . ?
C22_2 C18_2 C17_2 112.6(7) . . ?
C17_2 C19_2 H19A_2 109.5 . . ?
C17_2 C19_2 H19B_2 109.5 . . ?
H19A_2 C19_2 H19B_2 109.5 . . ?
C17_2 C19_2 H19C_2 109.5 . . ?
H19A_2 C19_2 H19C_2 109.5 . . ?
H19B_2 C19_2 H19C_2 109.5 . . ?
C18_2 C20_2 H20A_2 109.5 . . ?
C18_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
C18_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
C17_2 C21_2 H21A_2 109.5 . . ?
C17_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
C17_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
C18_2 C22_2 H22A_2 109.5 . . ?
C18_2 C22_2 H22B_2 109.5 . . ?
H22A_2 C22_2 H22B_2 109.5 . . ?
C18_2 C22_2 H22C_2 109.5 . . ?
H22A_2 C22_2 H22C_2 109.5 . . ?
H22B_2 C22_2 H22C_2 109.5 . . ?
O6_4 B2_4 O5_4 108.0(14) . . ?
O6_4 B2_4 C12 120.5(13) . . ?
O5_4 B2_4 C12 130.8(14) . . ?
B2_4 O5_4 C23_4 109.1(12) . . ?
B2_4 O6_4 C24_4 113.6(13) . . ?
O5_4 C23_4 C25_4 108.5(9) . . ?
O5_4 C23_4 C27_4 104.9(8) . . ?
C25_4 C23_4 C27_4 109.8(8) . . ?
O5_4 C23_4 C24_4 101.7(9) . . ?
C25_4 C23_4 C24_4 115.9(9) . . ?
C27_4 C23_4 C24_4 114.9(9) . . ?
O6_4 C24_4 C28_4 112.5(10) . . ?
O6_4 C24_4 C26_4 106.3(9) . . ?
C28_4 C24_4 C26_4 111.8(8) . . ?
O6_4 C24_4 C23_4 99.7(10) . . ?
C28_4 C24_4 C23_4 113.7(8) . . ?
C26_4 C24_4 C23_4 112.0(8) . . ?
C23_4 C25_4 H25A_4 109.5 . . ?
C23_4 C25_4 H25B_4 109.5 . . ?
H25A_4 C25_4 H25B_4 109.5 . . ?
C23_4 C25_4 H25C_4 109.5 . . ?
H25A_4 C25_4 H25C_4 109.5 . . ?
H25B_4 C25_4 H25C_4 109.5 . . ?
C24_4 C26_4 H26A_4 109.5 . . ?
C24_4 C26_4 H26B_4 109.5 . . ?
H26A_4 C26_4 H26B_4 109.5 . . ?
C24_4 C26_4 H26C_4 109.5 . . ?
H26A_4 C26_4 H26C_4 109.5 . . ?
H26B_4 C26_4 H26C_4 109.5 . . ?
C23_4 C27_4 H27A_4 109.5 . . ?
C23_4 C27_4 H27B_4 109.5 . . ?
H27A_4 C27_4 H27B_4 109.5 . . ?
C23_4 C27_4 H27C_4 109.5 . . ?
H27A_4 C27_4 H27C_4 109.5 . . ?
H27B_4 C27_4 H27C_4 109.5 . . ?
C24_4 C28_4 H28A_4 109.5 . . ?
C24_4 C28_4 H28B_4 109.5 . . ?
H28A_4 C28_4 H28B_4 109.5 . . ?
C24_4 C28_4 H28C_4 109.5 . . ?
H28A_4 C28_4 H28C_4 109.5 . . ?
H28B_4 C28_4 H28C_4 109.5 . . ?
O6_5 B2_5 O5_5 115.3(3) . . ?
O6_5 B2_5 C12 124.0(3) . . ?
O5_5 B2_5 C12 120.6(4) . . ?
B2_5 O5_5 C23_5 106.3(3) . . ?
B2_5 O6_5 C24_5 106.1(3) . . ?
O5_5 C23_5 C25_5 107.0(2) . . ?
O5_5 C23_5 C27_5 108.0(2) . . ?
C25_5 C23_5 C27_5 110.7(2) . . ?
O5_5 C23_5 C24_5 102.8(2) . . ?
C25_5 C23_5 C24_5 112.9(2) . . ?
C27_5 C23_5 C24_5 114.8(2) . . ?
O6_5 C24_5 C26_5 108.3(2) . . ?
O6_5 C24_5 C28_5 105.3(3) . . ?
C26_5 C24_5 C28_5 110.24(19) . . ?
O6_5 C24_5 C23_5 103.3(2) . . ?
C26_5 C24_5 C23_5 115.3(2) . . ?
C28_5 C24_5 C23_5 113.5(2) . . ?
C23_5 C25_5 H25A_5 109.5 . . ?
C23_5 C25_5 H25B_5 109.5 . . ?
H25A_5 C25_5 H25B_5 109.5 . . ?
C23_5 C25_5 H25C_5 109.5 . . ?
H25A_5 C25_5 H25C_5 109.5 . . ?
H25B_5 C25_5 H25C_5 109.5 . . ?
C24_5 C26_5 H26A_5 109.5 . . ?
C24_5 C26_5 H26B_5 109.5 . . ?
H26A_5 C26_5 H26B_5 109.5 . . ?
C24_5 C26_5 H26C_5 109.5 . . ?
H26A_5 C26_5 H26C_5 109.5 . . ?
H26B_5 C26_5 H26C_5 109.5 . . ?
C23_5 C27_5 H27A_5 109.5 . . ?
C23_5 C27_5 H27B_5 109.5 . . ?
H27A_5 C27_5 H27B_5 109.5 . . ?
C23_5 C27_5 H27C_5 109.5 . . ?
H27A_5 C27_5 H27C_5 109.5 . . ?
H27B_5 C27_5 H27C_5 109.5 . . ?
C24_5 C28_5 H28A_5 109.5 . . ?
C24_5 C28_5 H28B_5 109.5 . . ?
H28A_5 C28_5 H28B_5 109.5 . . ?
C24_5 C28_5 H28C_5 109.5 . . ?
H28A_5 C28_5 H28C_5 109.5 . . ?
H28B_5 C28_5 H28C_5 109.5 . . ?
O1 C1 C2 127.21(8) . . ?
O1 C1 C16 125.45(8) . . ?
C2 C1 C16 107.31(7) . . ?
C3 C2 C7 121.78(7) . . ?
C3 C2 C1 127.59(7) . . ?
C7 C2 C1 110.61(7) . . ?
C2 C3 C4 119.13(7) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 118.61(7) . . ?
C3 C4 B1_1 118.88(15) . . ?
C5 C4 B1_1 122.50(15) . . ?
C3 C4 B1_2 122.7(9) . . ?
C5 C4 B1_2 118.4(10) . . ?
C6 C5 C4 122.31(7) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 118.07(7) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C2 C7 C6 120.09(7) . . ?
C2 C7 C8 111.25(7) . . ?
C6 C7 C8 128.62(7) . . ?
C7 C8 C9 110.19(7) . . ?
C7 C8 C16 104.91(7) . . ?
C9 C8 C16 105.94(6) . . ?
C7 C8 H8 111.8 . . ?
C9 C8 H8 111.8 . . ?
C16 C8 H8 111.8 . . ?
O2 C9 C10 127.75(8) . . ?
O2 C9 C8 125.03(8) . . ?
C10 C9 C8 107.20(7) . . ?
C11 C10 C15 121.36(8) . . ?
C11 C10 C9 128.43(8) . . ?
C15 C10 C9 110.15(7) . . ?
C10 C11 C12 119.14(8) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 118.67(8) . . ?
C11 C12 B2_4 117.4(7) . . ?
C13 C12 B2_4 123.9(7) . . ?
C11 C12 B2_5 121.47(18) . . ?
C13 C12 B2_5 119.81(18) . . ?
C14 C13 C12 122.33(8) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C15 C14 C13 117.93(8) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C14 C15 C10 120.55(7) . . ?
C14 C15 C16 127.52(7) . . ?
C10 C15 C16 111.81(7) . . ?
C15 C16 C1 109.80(7) . . ?
C15 C16 C8 104.77(7) . . ?
C1 C16 C8 105.84(6) . . ?
C15 C16 H16 112.0 . . ?
C1 C16 H16 112.0 . . ?
C8 C16 H16 112.0 . . ?

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
O4_1 B1_1 O3_1 C17_1 -7.0(5) . . . . ?
C4 B1_1 O3_1 C17_1 170.5(4) . . . . ?
O3_1 B1_1 O4_1 C18_1 -8.6(5) . . . . ?
C4 B1_1 O4_1 C18_1 173.8(4) . . . . ?
B1_1 O3_1 C17_1 C19_1 141.7(3) . . . . ?
B1_1 O3_1 C17_1 C21_1 -98.9(3) . . . . ?
B1_1 O3_1 C17_1 C18_1 18.3(3) . . . . ?
B1_1 O4_1 C18_1 C22_1 142.1(3) . . . . ?
B1_1 O4_1 C18_1 C20_1 -100.9(3) . . . . ?
B1_1 O4_1 C18_1 C17_1 19.1(3) . . . . ?
O3_1 C17_1 C18_1 O4_1 -22.6(2) . . . . ?
C19_1 C17_1 C18_1 O4_1 -142.6(2) . . . . ?
C21_1 C17_1 C18_1 O4_1 89.0(2) . . . . ?
O3_1 C17_1 C18_1 C22_1 -140.46(16) . . . . ?
C19_1 C17_1 C18_1 C22_1 99.59(19) . . . . ?
C21_1 C17_1 C18_1 C22_1 -28.9(2) . . . . ?
O3_1 C17_1 C18_1 C20_1 91.73(18) . . . . ?
C19_1 C17_1 C18_1 C20_1 -28.2(2) . . . . ?
C21_1 C17_1 C18_1 C20_1 -156.66(14) . . . . ?
O4_2 B1_2 O3_2 C17_2 -22(4) . . . . ?
C4 B1_2 O3_2 C17_2 175(3) . . . . ?
O3_2 B1_2 O4_2 C18_2 21(4) . . . . ?
C4 B1_2 O4_2 C18_2 -175(2) . . . . ?
B1_2 O3_2 C17_2 C19_2 132(2) . . . . ?
B1_2 O3_2 C17_2 C21_2 -113(2) . . . . ?
B1_2 O3_2 C17_2 C18_2 14(2) . . . . ?
B1_2 O4_2 C18_2 C20_2 -137(2) . . . . ?
B1_2 O4_2 C18_2 C22_2 106(2) . . . . ?
B1_2 O4_2 C18_2 C17_2 -11(2) . . . . ?
O3_2 C17_2 C18_2 O4_2 -2.1(12) . . . . ?
C19_2 C17_2 C18_2 O4_2 -100.9(14) . . . . ?
C21_2 C17_2 C18_2 O4_2 128.1(14) . . . . ?
O3_2 C17_2 C18_2 C20_2 120.9(11) . . . . ?
C19_2 C17_2 C18_2 C20_2 22.2(16) . . . . ?
C21_2 C17_2 C18_2 C20_2 -108.9(13) . . . . ?
O3_2 C17_2 C18_2 C22_2 -110.7(10) . . . . ?
C19_2 C17_2 C18_2 C22_2 150.6(11) . . . . ?
C21_2 C17_2 C18_2 C22_2 19.6(15) . . . . ?
O6_4 B2_4 O5_4 C23_4 23(3) . . . . ?
C12 B2_4 O5_4 C23_4 -167(3) . . . . ?
O5_4 B2_4 O6_4 C24_4 -6(3) . . . . ?
C12 B2_4 O6_4 C24_4 -177(2) . . . . ?
B2_4 O5_4 C23_4 C25_4 -151.6(18) . . . . ?
B2_4 O5_4 C23_4 C27_4 91.1(19) . . . . ?
B2_4 O5_4 C23_4 C24_4 -28.9(19) . . . . ?
B2_4 O6_4 C24_4 C28_4 -133(2) . . . . ?
B2_4 O6_4 C24_4 C26_4 105(2) . . . . ?
B2_4 O6_4 C24_4 C23_4 -12(2) . . . . ?
O5_4 C23_4 C24_4 O6_4 22.8(12) . . . . ?
C25_4 C23_4 C24_4 O6_4 140.2(11) . . . . ?
C27_4 C23_4 C24_4 O6_4 -89.8(12) . . . . ?
O5_4 C23_4 C24_4 C28_4 142.8(8) . . . . ?
C25_4 C23_4 C24_4 C28_4 -99.8(10) . . . . ?
C27_4 C23_4 C24_4 C28_4 30.1(12) . . . . ?
O5_4 C23_4 C24_4 C26_4 -89.3(9) . . . . ?
C25_4 C23_4 C24_4 C26_4 28.2(12) . . . . ?
C27_4 C23_4 C24_4 C26_4 158.1(8) . . . . ?
O6_5 B2_5 O5_5 C23_5 -10.0(8) . . . . ?
C12 B2_5 O5_5 C23_5 173.3(6) . . . . ?
O5_5 B2_5 O6_5 C24_5 -6.8(8) . . . . ?
C12 B2_5 O6_5 C24_5 169.7(6) . . . . ?
B2_5 O5_5 C23_5 C25_5 -98.1(5) . . . . ?
B2_5 O5_5 C23_5 C27_5 142.6(5) . . . . ?
B2_5 O5_5 C23_5 C24_5 20.9(5) . . . . ?
B2_5 O6_5 C24_5 C26_5 142.0(5) . . . . ?
B2_5 O6_5 C24_5 C28_5 -100.1(5) . . . . ?
B2_5 O6_5 C24_5 C23_5 19.2(5) . . . . ?
O5_5 C23_5 C24_5 O6_5 -24.6(3) . . . . ?
C25_5 C23_5 C24_5 O6_5 90.3(3) . . . . ?
C27_5 C23_5 C24_5 O6_5 -141.6(3) . . . . ?
O5_5 C23_5 C24_5 C26_5 -142.5(2) . . . . ?
C25_5 C23_5 C24_5 C26_5 -27.7(3) . . . . ?
C27_5 C23_5 C24_5 C26_5 100.5(3) . . . . ?
O5_5 C23_5 C24_5 C28_5 88.9(3) . . . . ?
C25_5 C23_5 C24_5 C28_5 -156.2(2) . . . . ?
C27_5 C23_5 C24_5 C28_5 -28.1(3) . . . . ?
O1 C1 C2 C3 -1.73(14) . . . . ?
C16 C1 C2 C3 176.27(8) . . . . ?
O1 C1 C2 C7 179.34(8) . . . . ?
C16 C1 C2 C7 -2.66(9) . . . . ?
C7 C2 C3 C4 -0.49(12) . . . . ?
C1 C2 C3 C4 -179.31(7) . . . . ?
C2 C3 C4 C5 -0.18(12) . . . . ?
C2 C3 C4 B1_1 178.3(3) . . . . ?
C2 C3 C4 B1_2 173.8(19) . . . . ?
O4_1 B1_1 C4 C3 -11.0(6) . . . . ?
O3_1 B1_1 C4 C3 171.7(4) . . . . ?
O4_1 B1_1 C4 C5 167.5(3) . . . . ?
O3_1 B1_1 C4 C5 -9.8(6) . . . . ?
O4_2 B1_2 C4 C3 -16(4) . . . . ?
O3_2 B1_2 C4 C3 146(3) . . . . ?
O4_2 B1_2 C4 C5 158(3) . . . . ?
O3_2 B1_2 C4 C5 -40(4) . . . . ?
C3 C4 C5 C6 0.76(12) . . . . ?
B1_1 C4 C5 C6 -177.7(3) . . . . ?
B1_2 C4 C5 C6 -173.5(17) . . . . ?
C4 C5 C6 C7 -0.64(12) . . . . ?
C3 C2 C7 C6 0.61(12) . . . . ?
C1 C2 C7 C6 179.61(7) . . . . ?
C3 C2 C7 C8 -177.26(7) . . . . ?
C1 C2 C7 C8 1.74(9) . . . . ?
C5 C6 C7 C2 -0.04(12) . . . . ?
C5 C6 C7 C8 177.42(8) . . . . ?
C2 C7 C8 C9 113.53(8) . . . . ?
C6 C7 C8 C9 -64.11(10) . . . . ?
C2 C7 C8 C16 -0.09(9) . . . . ?
C6 C7 C8 C16 -177.73(8) . . . . ?
C7 C8 C9 O2 68.95(11) . . . . ?
C16 C8 C9 O2 -178.08(9) . . . . ?
C7 C8 C9 C10 -109.60(8) . . . . ?
C16 C8 C9 C10 3.37(9) . . . . ?
O2 C9 C10 C11 -4.86(16) . . . . ?
C8 C9 C10 C11 173.63(8) . . . . ?
O2 C9 C10 C15 177.95(9) . . . . ?
C8 C9 C10 C15 -3.56(10) . . . . ?
C15 C10 C11 C12 0.17(13) . . . . ?
C9 C10 C11 C12 -176.75(8) . . . . ?
C10 C11 C12 C13 -1.19(13) . . . . ?
C10 C11 C12 B2_4 177.9(17) . . . . ?
C10 C11 C12 B2_5 176.2(4) . . . . ?
O6_4 B2_4 C12 C11 176(2) . . . . ?
O5_4 B2_4 C12 C11 7(4) . . . . ?
O6_4 B2_4 C12 C13 -5(4) . . . . ?
O5_4 B2_4 C12 C13 -174(2) . . . . ?
O6_5 B2_5 C12 C11 174.5(5) . . . . ?
O5_5 B2_5 C12 C11 -9.2(9) . . . . ?
O6_5 B2_5 C12 C13 -8.1(9) . . . . ?
O5_5 B2_5 C12 C13 168.2(5) . . . . ?
C11 C12 C13 C14 0.85(13) . . . . ?
B2_4 C12 C13 C14 -178.1(18) . . . . ?
B2_5 C12 C13 C14 -176.6(4) . . . . ?
C12 C13 C14 C15 0.54(13) . . . . ?
C13 C14 C15 C10 -1.58(12) . . . . ?
C13 C14 C15 C16 174.17(8) . . . . ?
C11 C10 C15 C14 1.26(13) . . . . ?
C9 C10 C15 C14 178.68(7) . . . . ?
C11 C10 C15 C16 -175.11(8) . . . . ?
C9 C10 C15 C16 2.31(10) . . . . ?
C14 C15 C16 C1 -62.89(11) . . . . ?
C10 C15 C16 C1 113.17(8) . . . . ?
C14 C15 C16 C8 -176.15(8) . . . . ?
C10 C15 C16 C8 -0.09(9) . . . . ?
O1 C1 C16 C15 67.97(10) . . . . ?
C2 C1 C16 C15 -110.08(7) . . . . ?
O1 C1 C16 C8 -179.46(8) . . . . ?
C2 C1 C16 C8 2.49(8) . . . . ?
C7 C8 C16 C15 114.56(7) . . . . ?
C9 C8 C16 C15 -2.02(8) . . . . ?
C7 C8 C16 C1 -1.48(8) . . . . ?
C9 C8 C16 C1 -118.06(7) . . . . ?

####################################################################### 
# 
# 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_Esser_MH_838_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2057251'
loop_
_audit_author_name
_audit_author_address
'Mathias Hermann'
;University of Freiburg
Germany
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V84 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C58 H37 Cl O2'
_chemical_formula_moiety         'C52 H32 O2, C6 H5 Cl'
_chemical_formula_weight         801.32
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.086(3)
_cell_length_b                   13.495(3)
_cell_length_c                   22.525(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.657(9)
_cell_angle_gamma                90
_cell_volume                     4102.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9668
_cell_measurement_theta_min      3.276
_cell_measurement_theta_max      67.0895
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 
'vapor diffusion of MeOH into a PhCl solution at rt'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.933
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            111002
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_theta_min         2.047
_diffrn_reflns_theta_max         68.326
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.932
_reflns_number_total             13955
_reflns_number_gt                11600
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.866
_reflns_Friedel_fraction_full    0.873
_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.
;
_computing_data_collection       'Bruker BIS V6.2.14 Patch 4/2020-11-09'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'displacement parameter restraints were applied on the main molecules'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²+1.6653P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13955
_refine_ls_number_parameters     1099
_refine_ls_number_restraints     1669
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.020(5)
_refine_ls_abs_structure_details 
;
 Flack x determined using 4491 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'

_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_
_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
O1_1 O 0.7634(2) 0.1315(2) 0.55102(14) 0.0473(7) Uani 1 1 d . U . . .
C1_1 C 1.1930(4) 0.4625(3) 0.2254(2) 0.0489(11) Uani 1 1 d . U . . .
O2_1 O 0.8231(2) 0.5186(2) 0.65155(12) 0.0417(7) Uani 1 1 d . U . . .
C2_1 C 1.2165(4) 0.5610(4) 0.2157(2) 0.0551(12) Uani 1 1 d . U . . .
H2_1 H 1.281105 0.585425 0.235361 0.066 Uiso 1 1 calc R U . . .
C3_1 C 1.1472(4) 0.6227(4) 0.1781(2) 0.0549(12) Uani 1 1 d . U . . .
H3_1 H 1.164564 0.689298 0.172244 0.066 Uiso 1 1 calc R U . . .
C4_1 C 1.0512(4) 0.5888(4) 0.1482(2) 0.0511(11) Uani 1 1 d . U . . .
C5_1 C 1.0348(4) 0.4866(3) 0.1485(2) 0.0522(12) Uani 1 1 d . U . . .
H5_1 H 0.975591 0.458968 0.122243 0.063 Uiso 1 1 calc R U . . .
C6_1 C 1.1054(4) 0.4255(4) 0.1874(2) 0.0525(12) Uani 1 1 d . U . . .
H6_1 H 1.092876 0.356383 0.187801 0.063 Uiso 1 1 calc R U . . .
C7_1 C 1.2426(3) 0.4088(3) 0.2831(2) 0.0509(11) Uani 1 1 d . U . . .
C8_1 C 1.2313(4) 0.3071(3) 0.2902(3) 0.0566(13) Uani 1 1 d . U . . .
H8_1 H 1.217119 0.265312 0.254768 0.068 Uiso 1 1 calc R U . . .
C9_1 C 1.2406(4) 0.2660(3) 0.3482(2) 0.0538(12) Uani 1 1 d . U . . .
H9_1 H 1.233179 0.196530 0.351849 0.065 Uiso 1 1 calc R U . . .
C10_1 C 1.2604(3) 0.3249(3) 0.4006(2) 0.0457(10) Uani 1 1 d . U . . .
C11_1 C 1.2868(3) 0.4235(3) 0.3946(2) 0.0488(11) Uani 1 1 d . U . . .
H11_1 H 1.310721 0.463315 0.430533 0.059 Uiso 1 1 calc R U . . .
C12_1 C 1.2785(3) 0.4632(3) 0.3374(2) 0.0516(11) Uani 1 1 d . U . . .
H12_1 H 1.297917 0.530037 0.334725 0.062 Uiso 1 1 calc R U . . .
C13_1 C 0.9638(4) 0.6555(3) 0.13333(19) 0.0499(11) Uani 1 1 d . U . . .
C14_1 C 0.9631(4) 0.7316(3) 0.1751(2) 0.0484(11) Uani 1 1 d . U . . .
H14_1 H 1.023970 0.759772 0.198808 0.058 Uiso 1 1 calc R U . . .
C15_1 C 0.8750(4) 0.7662(3) 0.1822(2) 0.0482(11) Uani 1 1 d . U . . .
H15_1 H 0.876190 0.817743 0.211196 0.058 Uiso 1 1 calc R U . . .
C16_1 C 0.7839(4) 0.7272(3) 0.14778(18) 0.0486(11) Uani 1 1 d . U . . .
C17_1 C 0.7849(4) 0.6662(4) 0.09792(19) 0.0572(13) Uani 1 1 d . U . . .
H17_1 H 0.724251 0.649248 0.068193 0.069 Uiso 1 1 calc R U . . .
C18_1 C 0.8742(4) 0.6296(4) 0.0913(2) 0.0584(13) Uani 1 1 d . U . . .
H18_1 H 0.873497 0.586808 0.057690 0.070 Uiso 1 1 calc R U . . .
C19_1 C 1.2313(3) 0.2951(3) 0.4565(2) 0.0432(10) Uani 1 1 d . U . . .
C20_1 C 1.1653(3) 0.2176(3) 0.45454(19) 0.0413(10) Uani 1 1 d . U . . .
H20_1 H 1.154162 0.170380 0.421993 0.050 Uiso 1 1 calc R U . . .
C21_1 C 1.1157(3) 0.2080(3) 0.49912(19) 0.0456(10) Uani 1 1 d . U . . .
H21_1 H 1.071119 0.154143 0.496146 0.055 Uiso 1 1 calc R U . . .
C22_1 C 1.1285(3) 0.2737(3) 0.54770(19) 0.0413(10) Uani 1 1 d . U . . .
C23_1 C 1.2035(4) 0.3433(4) 0.5536(2) 0.0563(12) Uani 1 1 d . U . . .
H23_1 H 1.220857 0.384953 0.589108 0.068 Uiso 1 1 calc R U . . .
C24_1 C 1.2527(4) 0.3534(4) 0.5101(2) 0.0589(13) Uani 1 1 d . U . . .
H24_1 H 1.303494 0.401960 0.516255 0.071 Uiso 1 1 calc R U . . .
C25_1 C 0.6990(3) 0.7292(4) 0.17492(19) 0.0480(11) Uani 1 1 d . U . . .
C26_1 C 0.6952(4) 0.7943(4) 0.2217(2) 0.0513(11) Uani 1 1 d . U . . .
H26_1 H 0.730027 0.855365 0.225539 0.062 Uiso 1 1 calc R U . . .
C27_1 C 0.6418(3) 0.7727(4) 0.2634(2) 0.0481(11) Uani 1 1 d . U . . .
H27_1 H 0.641099 0.818783 0.295082 0.058 Uiso 1 1 calc R U . . .
C28_1 C 0.5895(3) 0.6846(3) 0.25913(19) 0.0457(11) Uani 1 1 d . U . . .
C29_1 C 0.5811(4) 0.6270(4) 0.2061(2) 0.0611(14) Uani 1 1 d . U . . .
H29_1 H 0.537469 0.571747 0.198038 0.073 Uiso 1 1 calc R U . . .
C30_1 C 0.6349(4) 0.6491(5) 0.1654(2) 0.0659(15) Uani 1 1 d . U . . .
H30_1 H 0.627763 0.608449 0.129926 0.079 Uiso 1 1 calc R U . . .
C31_1 C 1.0583(3) 0.2786(3) 0.58636(18) 0.0410(10) Uani 1 1 d . U . . .
C32_1 C 0.9704(3) 0.2238(3) 0.57010(17) 0.0392(9) Uani 1 1 d . U . . .
H32_1 H 0.960327 0.173888 0.539164 0.047 Uiso 1 1 calc R U . . .
C33_1 C 0.8978(3) 0.2425(3) 0.59935(17) 0.0386(9) Uani 1 1 d . U . . .
C34_1 C 0.9106(3) 0.3157(3) 0.64477(17) 0.0404(10) Uani 1 1 d . U . . .
C35_1 C 0.9992(3) 0.3658(4) 0.66421(18) 0.0473(11) Uani 1 1 d . U . . .
H35_1 H 1.010285 0.413289 0.696593 0.057 Uiso 1 1 calc R U . . .
C36_1 C 1.0717(3) 0.3454(4) 0.63556(18) 0.0474(11) Uani 1 1 d . U . . .
H36_1 H 1.133687 0.378363 0.650000 0.057 Uiso 1 1 calc R U . . .
C37_1 C 0.5597(3) 0.6426(3) 0.31240(18) 0.0413(10) Uani 1 1 d . U . . .
C38_1 C 0.5896(3) 0.6858(3) 0.3709(2) 0.0457(11) Uani 1 1 d . U . . .
H38_1 H 0.611294 0.752793 0.374632 0.055 Uiso 1 1 calc R U . . .
C39_1 C 0.5885(3) 0.6341(3) 0.42410(19) 0.0422(10) Uani 1 1 d . U . . .
H39_1 H 0.608601 0.666475 0.463148 0.051 Uiso 1 1 calc R U . . .
C40_1 C 0.5584(3) 0.5351(3) 0.42098(18) 0.0348(9) Uani 1 1 d . U . . .
C41_1 C 0.5177(3) 0.4971(3) 0.3622(2) 0.0439(10) Uani 1 1 d . U . . .
H41_1 H 0.488853 0.432899 0.358052 0.053 Uiso 1 1 calc R U . . .
C42_1 C 0.5175(3) 0.5493(4) 0.3091(2) 0.0457(11) Uani 1 1 d . U . . .
H42_1 H 0.487854 0.520400 0.269684 0.055 Uiso 1 1 calc R U . . .
C43_1 C 0.7971(3) 0.2004(3) 0.58471(18) 0.0393(10) Uani 1 1 d . U . . .
C44_1 C 0.7377(3) 0.2659(3) 0.61827(18) 0.0408(10) Uani 1 1 d . . . . .
H44_1 H 0.702693 0.225948 0.642978 0.049 Uiso 1 1 calc R U . . .
C45_1 C 0.8127(3) 0.3385(3) 0.65827(18) 0.0425(10) Uani 1 1 d . . . . .
H45_1 H 0.817359 0.333749 0.703320 0.051 Uiso 1 1 calc R U . . .
C46_1 C 0.5850(3) 0.4700(3) 0.47654(18) 0.0332(9) Uani 1 1 d . U . . .
C47_1 C 0.6584(3) 0.4979(3) 0.52951(17) 0.0328(8) Uani 1 1 d . U . . .
H47_1 H 0.680863 0.564571 0.534519 0.039 Uiso 1 1 calc R U . . .
C48_1 C 0.6989(3) 0.4284(3) 0.57512(16) 0.0320(8) Uani 1 1 d . U . . .
C49_1 C 0.6674(3) 0.3297(3) 0.56955(17) 0.0349(9) Uani 1 1 d . U . . .
C50_1 C 0.5889(3) 0.3022(3) 0.51949(18) 0.0375(9) Uani 1 1 d . U . . .
H50_1 H 0.563242 0.236732 0.516249 0.045 Uiso 1 1 calc R U . . .
C51_1 C 0.5485(3) 0.3719(3) 0.47421(19) 0.0373(9) Uani 1 1 d . U . . .
H51_1 H 0.493980 0.353217 0.440207 0.045 Uiso 1 1 calc R U . . .
C52_1 C 0.7815(3) 0.4417(3) 0.63113(17) 0.0356(9) Uani 1 1 d . U . . .
O1_2 O 0.3438(3) 0.0914(3) 1.03945(15) 0.0606(9) Uani 1 1 d . U . . .
C1_2 C 0.5650(3) 0.5441(4) 0.6669(2) 0.0479(11) Uani 1 1 d . U . . .
O2_2 O 0.4183(3) 0.4512(3) 1.17312(16) 0.0821(13) Uani 1 1 d . U . . .
C2_2 C 0.5611(4) 0.6418(4) 0.6858(2) 0.0527(12) Uani 1 1 d . U . . .
H2_2 H 0.617549 0.668730 0.715230 0.063 Uiso 1 1 calc R U . . .
C3_2 C 0.4791(4) 0.7010(4) 0.6637(2) 0.0588(13) Uani 1 1 d . U . . .
H3_2 H 0.480160 0.767116 0.678340 0.071 Uiso 1 1 calc R U . . .
C4_2 C 0.3949(4) 0.6658(4) 0.62030(19) 0.0512(11) Uani 1 1 d . U . . .
C5_2 C 0.4068(4) 0.5762(4) 0.5915(2) 0.0544(12) Uani 1 1 d . U . . .
H5_2 H 0.357568 0.556436 0.555003 0.065 Uiso 1 1 calc R U . . .
C6_2 C 0.4870(4) 0.5169(4) 0.6146(2) 0.0526(12) Uani 1 1 d . U . . .
H6_2 H 0.490653 0.455388 0.594823 0.063 Uiso 1 1 calc R U . . .
C7_2 C 0.6299(3) 0.4724(3) 0.7087(2) 0.0451(11) Uani 1 1 d . U . . .
C8_2 C 0.5973(3) 0.3747(4) 0.7133(2) 0.0510(11) Uani 1 1 d . U . . .
H8_2 H 0.548920 0.346756 0.678994 0.061 Uiso 1 1 calc R U . . .
C9_2 C 0.6331(3) 0.3190(3) 0.7657(2) 0.0485(11) Uani 1 1 d . U . . .
H9_2 H 0.609279 0.253298 0.766708 0.058 Uiso 1 1 calc R U . . .
C10_2 C 0.7044(3) 0.3568(3) 0.8181(2) 0.0484(11) Uani 1 1 d . U . . .
C11_2 C 0.7492(3) 0.4457(3) 0.8086(2) 0.0448(10) Uani 1 1 d . U . . .
H11_2 H 0.806534 0.467848 0.839361 0.054 Uiso 1 1 calc R U . . .
C12_2 C 0.7133(3) 0.5012(4) 0.7567(2) 0.0484(11) Uani 1 1 d . U . . .
H12_2 H 0.745631 0.561579 0.752690 0.058 Uiso 1 1 calc R U . . .
C13_2 C 0.2963(4) 0.7063(4) 0.6187(2) 0.0579(12) Uani 1 1 d . U . . .
C14_2 C 0.2865(5) 0.7954(4) 0.6494(3) 0.0673(14) Uani 1 1 d . U . . .
H14_2 H 0.333762 0.846821 0.652596 0.081 Uiso 1 1 calc R U . . .
C15_2 C 0.2110(5) 0.8082(4) 0.6742(2) 0.0636(14) Uani 1 1 d . U . . .
H15_2 H 0.207366 0.869065 0.694605 0.076 Uiso 1 1 calc R U . . .
C16_2 C 0.1389(4) 0.7386(4) 0.6717(2) 0.0567(12) Uani 1 1 d . U . . .
C17_2 C 0.1369(4) 0.6580(4) 0.6308(2) 0.0620(13) Uani 1 1 d . U . . .
H17_2 H 0.082362 0.613544 0.621058 0.074 Uiso 1 1 calc R U . . .
C18_2 C 0.2145(4) 0.6439(4) 0.6051(2) 0.0595(13) Uani 1 1 d . U . . .
H18_2 H 0.211463 0.590173 0.577394 0.071 Uiso 1 1 calc R U . . .
C19_2 C 0.7125(3) 0.3164(3) 0.8802(2) 0.0482(11) Uani 1 1 d . U . . .
C20_2 C 0.6759(4) 0.2230(4) 0.8905(3) 0.0569(12) Uani 1 1 d . U . . .
H20_2 H 0.665390 0.174069 0.858984 0.068 Uiso 1 1 calc R U . . .
C21_2 C 0.6550(4) 0.2004(4) 0.9449(3) 0.0570(13) Uani 1 1 d . U . . .
H21_2 H 0.632120 0.135732 0.950358 0.068 Uiso 1 1 calc R U . . .
C22_2 C 0.6665(3) 0.2700(4) 0.9926(2) 0.0516(11) Uani 1 1 d . U . . .
C23_2 C 0.7134(3) 0.3580(4) 0.9855(2) 0.0506(11) Uani 1 1 d . U . . .
H23_2 H 0.730924 0.403681 1.018943 0.061 Uiso 1 1 calc R U . . .
C24_2 C 0.7351(3) 0.3808(4) 0.9312(2) 0.0495(11) Uani 1 1 d . U . . .
H24_2 H 0.766341 0.442254 0.928222 0.059 Uiso 1 1 calc R U . . .
C25_2 C 0.0828(4) 0.7315(4) 0.7172(2) 0.0576(12) Uani 1 1 d . U . . .
C26_2 C 0.1214(4) 0.7755(4) 0.7756(2) 0.0556(12) Uani 1 1 d . U . . .
H26_2 H 0.165175 0.830317 0.780020 0.067 Uiso 1 1 calc R U . . .
C27_2 C 0.0965(4) 0.7404(4) 0.8267(2) 0.0549(12) Uani 1 1 d . U . . .
H27_2 H 0.125769 0.770506 0.865832 0.066 Uiso 1 1 calc R U . . .
C28_2 C 0.0300(3) 0.6622(4) 0.8233(2) 0.0505(11) Uani 1 1 d . U . . .
C29_2 C -0.0204(4) 0.6305(4) 0.7630(2) 0.0591(13) Uani 1 1 d . U . . .
H29_2 H -0.073795 0.584993 0.757170 0.071 Uiso 1 1 calc R U . . .
C30_2 C 0.0061(4) 0.6638(4) 0.7131(3) 0.0627(13) Uani 1 1 d . U . . .
H30_2 H -0.029471 0.639773 0.673241 0.075 Uiso 1 1 calc R U . . .
C31_2 C 0.6191(3) 0.2582(4) 1.0433(2) 0.0528(12) Uani 1 1 d . U . . .
C32_2 C 0.5351(3) 0.1985(3) 1.0357(2) 0.0502(11) Uani 1 1 d . U . . .
H32_2 H 0.515051 0.154967 1.001158 0.060 Uiso 1 1 calc R U . . .
C33_2 C 0.4816(4) 0.2026(4) 1.0780(2) 0.0521(12) Uani 1 1 d . U . . .
C34_2 C 0.5093(4) 0.2652(4) 1.1300(2) 0.0582(13) Uani 1 1 d . U . . .
C35_2 C 0.5946(4) 0.3214(4) 1.1403(2) 0.0596(13) Uani 1 1 d . U . . .
H35_2 H 0.616185 0.361859 1.176129 0.071 Uiso 1 1 calc R U . . .
C36_2 C 0.6478(4) 0.3174(4) 1.0973(2) 0.0558(12) Uani 1 1 d . U . . .
H36_2 H 0.706251 0.356295 1.104455 0.067 Uiso 1 1 calc R U . . .
C37_2 C 0.0306(3) 0.6031(4) 0.8777(2) 0.0502(11) Uani 1 1 d . U . . .
C38_2 C 0.0664(3) 0.6396(4) 0.9385(2) 0.0518(11) Uani 1 1 d . U . . .
H38_2 H 0.074211 0.709023 0.945058 0.062 Uiso 1 1 calc R U . . .
C39_2 C 0.0900(4) 0.5775(4) 0.9879(2) 0.0554(12) Uani 1 1 d . U . . .
H39_2 H 0.112151 0.605293 1.028296 0.066 Uiso 1 1 calc R U . . .
C40_2 C 0.0832(3) 0.4738(4) 0.9819(2) 0.0492(11) Uani 1 1 d . U . . .
C41_2 C 0.0384(3) 0.4387(4) 0.9216(2) 0.0530(12) Uani 1 1 d . U . . .
H41_2 H 0.024960 0.369924 0.915388 0.064 Uiso 1 1 calc R U . . .
C42_2 C 0.0137(3) 0.5009(4) 0.8718(2) 0.0513(12) Uani 1 1 d . U . . .
H42_2 H -0.015893 0.473897 0.831804 0.062 Uiso 1 1 calc R U . . .
C43_2 C 0.3878(4) 0.1529(4) 1.0765(2) 0.0554(13) Uani 1 1 d . U . . .
C44_2 C 0.3508(4) 0.1951(4) 1.1290(2) 0.0648(14) Uani 1 1 d . . . . .
H44_2 H 0.337754 0.142793 1.157114 0.078 Uiso 1 1 calc R U . . .
C45_2 C 0.4302(4) 0.2708(5) 1.1628(2) 0.0671(15) Uani 1 1 d . . . . .
H45_2 H 0.456873 0.255536 1.207970 0.081 Uiso 1 1 calc R U . . .
C46_2 C 0.1345(4) 0.4040(4) 1.0296(2) 0.0514(12) Uani 1 1 d . U . . .
C47_2 C 0.2217(4) 0.4314(4) 1.0735(2) 0.0541(12) Uani 1 1 d . U . . .
H47_2 H 0.238945 0.499444 1.080070 0.065 Uiso 1 1 calc R U . . .
C48_2 C 0.2831(4) 0.3597(4) 1.1075(2) 0.0562(13) Uani 1 1 d . U . . .
C49_2 C 0.2613(4) 0.2584(4) 1.1000(2) 0.0552(12) Uani 1 1 d . U . . .
C50_2 C 0.1692(4) 0.2300(4) 1.0614(2) 0.0581(13) Uani 1 1 d . U . . .
H50_2 H 0.149266 0.162520 1.058539 0.070 Uiso 1 1 calc R U . . .
C51_2 C 0.1078(4) 0.3019(4) 1.0273(2) 0.0514(12) Uani 1 1 d . U . . .
H51_2 H 0.044838 0.282494 1.001114 0.062 Uiso 1 1 calc R U . . .
C52_2 C 0.3795(4) 0.3731(5) 1.1515(2) 0.0663(15) Uani 1 1 d . U . . .
Cl1_3 Cl 0.89143(14) 0.44461(10) 0.48082(6) 0.0831(5) Uani 1 1 d . . . . .
C1_3 C 0.9091(4) 0.4863(3) 0.4111(2) 0.0446(11) Uani 1 1 d . . . . .
C2_3 C 0.8371(3) 0.5443(3) 0.3728(2) 0.0422(10) Uani 1 1 d . . . . .
H2_3 H 0.780028 0.563588 0.384383 0.051 Uiso 1 1 calc R U . . .
C3_3 C 0.8497(4) 0.5738(3) 0.3169(2) 0.0471(11) Uani 1 1 d . . . . .
H3_3 H 0.800734 0.613536 0.289385 0.057 Uiso 1 1 calc R U . . .
C4_3 C 0.9341(4) 0.5457(4) 0.3007(2) 0.0523(12) Uani 1 1 d . . . . .
H4_3 H 0.942809 0.566080 0.262244 0.063 Uiso 1 1 calc R U . . .
C5_3 C 1.0049(4) 0.4881(4) 0.3407(2) 0.0545(13) Uani 1 1 d . . . . .
H5_3 H 1.062361 0.468601 0.329571 0.065 Uiso 1 1 calc R U . . .
C6_3 C 0.9934(3) 0.4586(3) 0.3964(2) 0.0513(12) Uani 1 1 d . . . . .
H6_3 H 1.042766 0.419735 0.424248 0.062 Uiso 1 1 calc R U . . .
Cl1_4 Cl 0.37461(16) 0.42598(13) 0.96691(6) 0.0995(6) Uani 1 1 d . . . . .
C1_4 C 0.3774(3) 0.4729(3) 0.8953(2) 0.0459(11) Uani 1 1 d . . . . .
C2_4 C 0.4580(3) 0.4553(3) 0.8754(2) 0.0471(11) Uani 1 1 d . . . . .
H2_4 H 0.511715 0.417339 0.900104 0.056 Uiso 1 1 calc R U . . .
C3_4 C 0.4616(4) 0.4925(4) 0.8198(3) 0.0629(15) Uani 1 1 d . . . . .
H3_4 H 0.518312 0.480162 0.806055 0.075 Uiso 1 1 calc R U . . .
C4_4 C 0.3848(6) 0.5475(4) 0.7833(3) 0.0743(18) Uani 1 1 d . . . . .
H4_4 H 0.387237 0.572700 0.744384 0.089 Uiso 1 1 calc R U . . .
C5_4 C 0.3034(5) 0.5652(4) 0.8051(3) 0.075(2) Uani 1 1 d . . . . .
H5_4 H 0.250031 0.604045 0.780925 0.090 Uiso 1 1 calc R U . . .
C6_4 C 0.2986(4) 0.5277(4) 0.8610(2) 0.0550(13) Uani 1 1 d . . . . .
H6_4 H 0.242428 0.539393 0.875426 0.066 Uiso 1 1 calc R U . . .


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
O1_1 C43_1 1.207(5) . ?
C1_1 C6_1 1.377(7) . ?
C1_1 C2_1 1.402(7) . ?
C1_1 C7_1 1.478(7) . ?
O2_1 C52_1 1.216(5) . ?
C2_1 C3_1 1.374(7) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.403(7) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.398(7) . ?
C4_1 C13_1 1.484(7) . ?
C5_1 C6_1 1.392(7) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 C12_1 1.391(7) . ?
C7_1 C8_1 1.396(7) . ?
C8_1 C9_1 1.391(7) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.384(6) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.399(6) . ?
C10_1 C19_1 1.486(6) . ?
C11_1 C12_1 1.368(7) . ?
C11_1 H11_1 0.9500 . ?
C12_1 H12_1 0.9500 . ?
C13_1 C18_1 1.388(7) . ?
C13_1 C14_1 1.394(6) . ?
C14_1 C15_1 1.379(7) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.398(7) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.396(7) . ?
C16_1 C25_1 1.491(7) . ?
C17_1 C18_1 1.398(8) . ?
C17_1 H17_1 0.9500 . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.391(6) . ?
C19_1 C24_1 1.399(6) . ?
C20_1 C21_1 1.385(6) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.380(6) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.391(7) . ?
C22_1 C31_1 1.495(6) . ?
C23_1 C24_1 1.361(7) . ?
C23_1 H23_1 0.9500 . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.385(7) . ?
C25_1 C30_1 1.386(7) . ?
C26_1 C27_1 1.391(7) . ?
C26_1 H26_1 0.9500 . ?
C27_1 C28_1 1.387(7) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.401(7) . ?
C28_1 C37_1 1.492(6) . ?
C29_1 C30_1 1.380(7) . ?
C29_1 H29_1 0.9500 . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.398(6) . ?
C31_1 C36_1 1.399(6) . ?
C32_1 C33_1 1.389(6) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.396(6) . ?
C33_1 C43_1 1.475(6) . ?
C34_1 C35_1 1.376(7) . ?
C34_1 C45_1 1.526(6) . ?
C35_1 C36_1 1.384(6) . ?
C35_1 H35_1 0.9500 . ?
C36_1 H36_1 0.9500 . ?
C37_1 C42_1 1.385(6) . ?
C37_1 C38_1 1.392(6) . ?
C38_1 C39_1 1.391(6) . ?
C38_1 H38_1 0.9500 . ?
C39_1 C40_1 1.397(6) . ?
C39_1 H39_1 0.9500 . ?
C40_1 C41_1 1.381(6) . ?
C40_1 C46_1 1.487(5) . ?
C41_1 C42_1 1.388(6) . ?
C41_1 H41_1 0.9500 . ?
C42_1 H42_1 0.9500 . ?
C43_1 C44_1 1.554(6) . ?
C44_1 C49_1 1.518(6) . ?
C44_1 C45_1 1.531(6) . ?
C44_1 H44_1 1.0000 . ?
C45_1 C52_1 1.535(6) . ?
C45_1 H45_1 1.0000 . ?
C46_1 C47_1 1.388(5) . ?
C46_1 C51_1 1.415(6) . ?
C47_1 C48_1 1.387(5) . ?
C47_1 H47_1 0.9500 . ?
C48_1 C49_1 1.399(6) . ?
C48_1 C52_1 1.461(5) . ?
C49_1 C50_1 1.384(6) . ?
C50_1 C51_1 1.384(6) . ?
C50_1 H50_1 0.9500 . ?
C51_1 H51_1 0.9500 . ?
O1_2 C43_2 1.214(6) . ?
C1_2 C2_2 1.390(7) . ?
C1_2 C6_2 1.411(6) . ?
C1_2 C7_2 1.472(7) . ?
O2_2 C52_2 1.222(7) . ?
C2_2 C3_2 1.375(7) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.387(7) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.404(7) . ?
C4_2 C13_2 1.484(8) . ?
C5_2 C6_2 1.360(7) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C7_2 C12_2 1.403(6) . ?
C7_2 C8_2 1.410(7) . ?
C8_2 C9_2 1.367(7) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.410(6) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.400(7) . ?
C10_2 C19_2 1.476(7) . ?
C11_2 C12_2 1.359(7) . ?
C11_2 H11_2 0.9500 . ?
C12_2 H12_2 0.9500 . ?
C13_2 C18_2 1.388(8) . ?
C13_2 C14_2 1.413(8) . ?
C14_2 C15_2 1.347(8) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.372(8) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.420(7) . ?
C16_2 C25_2 1.466(8) . ?
C17_2 C18_2 1.388(8) . ?
C17_2 H17_2 0.9500 . ?
C18_2 H18_2 0.9500 . ?
C19_2 C24_2 1.403(7) . ?
C19_2 C20_2 1.406(7) . ?
C20_2 C21_2 1.374(7) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.400(7) . ?
C21_2 H21_2 0.9500 . ?
C22_2 C23_2 1.391(7) . ?
C22_2 C31_2 1.488(7) . ?
C23_2 C24_2 1.376(7) . ?
C23_2 H23_2 0.9500 . ?
C24_2 H24_2 0.9500 . ?
C25_2 C30_2 1.398(8) . ?
C25_2 C26_2 1.403(7) . ?
C26_2 C27_2 1.380(7) . ?
C26_2 H26_2 0.9500 . ?
C27_2 C28_2 1.398(7) . ?
C27_2 H27_2 0.9500 . ?
C28_2 C29_2 1.407(7) . ?
C28_2 C37_2 1.461(7) . ?
C29_2 C30_2 1.360(8) . ?
C29_2 H29_2 0.9500 . ?
C30_2 H30_2 0.9500 . ?
C31_2 C32_2 1.401(7) . ?
C31_2 C36_2 1.415(7) . ?
C32_2 C33_2 1.376(7) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.405(7) . ?
C33_2 C43_2 1.474(7) . ?
C34_2 C35_2 1.382(7) . ?
C34_2 C45_2 1.506(8) . ?
C35_2 C36_2 1.385(8) . ?
C35_2 H35_2 0.9500 . ?
C36_2 H36_2 0.9500 . ?
C37_2 C42_2 1.399(7) . ?
C37_2 C38_2 1.405(6) . ?
C38_2 C39_2 1.356(7) . ?
C38_2 H38_2 0.9500 . ?
C39_2 C40_2 1.407(7) . ?
C39_2 H39_2 0.9500 . ?
C40_2 C41_2 1.406(6) . ?
C40_2 C46_2 1.455(7) . ?
C41_2 C42_2 1.363(7) . ?
C41_2 H41_2 0.9500 . ?
C42_2 H42_2 0.9500 . ?
C43_2 C44_2 1.531(8) . ?
C44_2 C49_2 1.508(8) . ?
C44_2 C45_2 1.545(7) . ?
C44_2 H44_2 1.0000 . ?
C45_2 C52_2 1.542(9) . ?
C45_2 H45_2 1.0000 . ?
C46_2 C47_2 1.389(7) . ?
C46_2 C51_2 1.426(7) . ?
C47_2 C48_2 1.375(8) . ?
C47_2 H47_2 0.9500 . ?
C48_2 C49_2 1.400(7) . ?
C48_2 C52_2 1.445(7) . ?
C49_2 C50_2 1.392(7) . ?
C50_2 C51_2 1.377(8) . ?
C50_2 H50_2 0.9500 . ?
C51_2 H51_2 0.9500 . ?
Cl1_3 C1_3 1.751(4) . ?
C1_3 C2_3 1.373(6) . ?
C1_3 C6_3 1.374(7) . ?
C2_3 C3_3 1.379(6) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.393(7) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.377(7) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.368(7) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
Cl1_4 C1_4 1.744(5) . ?
C1_4 C2_4 1.356(6) . ?
C1_4 C6_4 1.372(7) . ?
C2_4 C3_4 1.364(7) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.374(9) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.392(9) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.377(8) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?

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
C6_1 C1_1 C2_1 117.1(5) . . ?
C6_1 C1_1 C7_1 118.8(4) . . ?
C2_1 C1_1 C7_1 121.9(5) . . ?
C3_1 C2_1 C1_1 120.9(5) . . ?
C3_1 C2_1 H2_1 119.6 . . ?
C1_1 C2_1 H2_1 119.6 . . ?
C2_1 C3_1 C4_1 120.9(4) . . ?
C2_1 C3_1 H3_1 119.5 . . ?
C4_1 C3_1 H3_1 119.5 . . ?
C5_1 C4_1 C3_1 117.2(5) . . ?
C5_1 C4_1 C13_1 118.1(5) . . ?
C3_1 C4_1 C13_1 122.2(4) . . ?
C6_1 C5_1 C4_1 119.9(5) . . ?
C6_1 C5_1 H5_1 120.1 . . ?
C4_1 C5_1 H5_1 120.1 . . ?
C1_1 C6_1 C5_1 121.8(4) . . ?
C1_1 C6_1 H6_1 119.1 . . ?
C5_1 C6_1 H6_1 119.1 . . ?
C12_1 C7_1 C8_1 116.3(5) . . ?
C12_1 C7_1 C1_1 118.5(4) . . ?
C8_1 C7_1 C1_1 122.8(5) . . ?
C9_1 C8_1 C7_1 121.0(5) . . ?
C9_1 C8_1 H8_1 119.5 . . ?
C7_1 C8_1 H8_1 119.5 . . ?
C10_1 C9_1 C8_1 121.0(4) . . ?
C10_1 C9_1 H9_1 119.5 . . ?
C8_1 C9_1 H9_1 119.5 . . ?
C9_1 C10_1 C11_1 117.2(4) . . ?
C9_1 C10_1 C19_1 122.1(4) . . ?
C11_1 C10_1 C19_1 119.0(4) . . ?
C12_1 C11_1 C10_1 120.7(5) . . ?
C12_1 C11_1 H11_1 119.6 . . ?
C10_1 C11_1 H11_1 119.6 . . ?
C11_1 C12_1 C7_1 122.2(4) . . ?
C11_1 C12_1 H12_1 118.9 . . ?
C7_1 C12_1 H12_1 118.9 . . ?
C18_1 C13_1 C14_1 117.7(5) . . ?
C18_1 C13_1 C4_1 122.4(4) . . ?
C14_1 C13_1 C4_1 117.4(4) . . ?
C15_1 C14_1 C13_1 120.6(5) . . ?
C15_1 C14_1 H14_1 119.7 . . ?
C13_1 C14_1 H14_1 119.7 . . ?
C14_1 C15_1 C16_1 121.4(4) . . ?
C14_1 C15_1 H15_1 119.3 . . ?
C16_1 C15_1 H15_1 119.3 . . ?
C17_1 C16_1 C15_1 116.7(5) . . ?
C17_1 C16_1 C25_1 122.3(4) . . ?
C15_1 C16_1 C25_1 118.8(4) . . ?
C16_1 C17_1 C18_1 120.7(5) . . ?
C16_1 C17_1 H17_1 119.6 . . ?
C18_1 C17_1 H17_1 119.6 . . ?
C13_1 C18_1 C17_1 120.5(5) . . ?
C13_1 C18_1 H18_1 119.7 . . ?
C17_1 C18_1 H18_1 119.7 . . ?
C20_1 C19_1 C24_1 115.3(4) . . ?
C20_1 C19_1 C10_1 121.3(4) . . ?
C24_1 C19_1 C10_1 122.3(4) . . ?
C21_1 C20_1 C19_1 121.3(4) . . ?
C21_1 C20_1 H20_1 119.4 . . ?
C19_1 C20_1 H20_1 119.4 . . ?
C22_1 C21_1 C20_1 122.4(4) . . ?
C22_1 C21_1 H21_1 118.8 . . ?
C20_1 C21_1 H21_1 118.8 . . ?
C21_1 C22_1 C23_1 115.7(4) . . ?
C21_1 C22_1 C31_1 122.1(4) . . ?
C23_1 C22_1 C31_1 121.7(4) . . ?
C24_1 C23_1 C22_1 121.9(4) . . ?
C24_1 C23_1 H23_1 119.0 . . ?
C22_1 C23_1 H23_1 119.0 . . ?
C23_1 C24_1 C19_1 122.5(5) . . ?
C23_1 C24_1 H24_1 118.8 . . ?
C19_1 C24_1 H24_1 118.8 . . ?
C26_1 C25_1 C30_1 116.6(5) . . ?
C26_1 C25_1 C16_1 122.3(4) . . ?
C30_1 C25_1 C16_1 119.1(5) . . ?
C25_1 C26_1 C27_1 121.8(5) . . ?
C25_1 C26_1 H26_1 119.1 . . ?
C27_1 C26_1 H26_1 119.1 . . ?
C28_1 C27_1 C26_1 120.9(5) . . ?
C28_1 C27_1 H27_1 119.6 . . ?
C26_1 C27_1 H27_1 119.6 . . ?
C27_1 C28_1 C29_1 116.6(4) . . ?
C27_1 C28_1 C37_1 122.5(4) . . ?
C29_1 C28_1 C37_1 120.0(4) . . ?
C30_1 C29_1 C28_1 121.2(5) . . ?
C30_1 C29_1 H29_1 119.4 . . ?
C28_1 C29_1 H29_1 119.4 . . ?
C29_1 C30_1 C25_1 121.6(5) . . ?
C29_1 C30_1 H30_1 119.2 . . ?
C25_1 C30_1 H30_1 119.2 . . ?
C32_1 C31_1 C36_1 117.2(4) . . ?
C32_1 C31_1 C22_1 120.6(4) . . ?
C36_1 C31_1 C22_1 121.8(4) . . ?
C33_1 C32_1 C31_1 119.8(4) . . ?
C33_1 C32_1 H32_1 120.1 . . ?
C31_1 C32_1 H32_1 120.1 . . ?
C32_1 C33_1 C34_1 121.2(4) . . ?
C32_1 C33_1 C43_1 127.9(4) . . ?
C34_1 C33_1 C43_1 110.5(4) . . ?
C35_1 C34_1 C33_1 119.7(4) . . ?
C35_1 C34_1 C45_1 128.8(4) . . ?
C33_1 C34_1 C45_1 110.7(4) . . ?
C34_1 C35_1 C36_1 118.5(4) . . ?
C34_1 C35_1 H35_1 120.7 . . ?
C36_1 C35_1 H35_1 120.7 . . ?
C35_1 C36_1 C31_1 123.2(4) . . ?
C35_1 C36_1 H36_1 118.4 . . ?
C31_1 C36_1 H36_1 118.4 . . ?
C42_1 C37_1 C38_1 116.1(4) . . ?
C42_1 C37_1 C28_1 121.2(4) . . ?
C38_1 C37_1 C28_1 121.6(4) . . ?
C39_1 C38_1 C37_1 122.0(4) . . ?
C39_1 C38_1 H38_1 119.0 . . ?
C37_1 C38_1 H38_1 119.0 . . ?
C38_1 C39_1 C40_1 121.0(4) . . ?
C38_1 C39_1 H39_1 119.5 . . ?
C40_1 C39_1 H39_1 119.5 . . ?
C41_1 C40_1 C39_1 116.1(4) . . ?
C41_1 C40_1 C46_1 121.5(4) . . ?
C39_1 C40_1 C46_1 121.6(4) . . ?
C40_1 C41_1 C42_1 122.4(4) . . ?
C40_1 C41_1 H41_1 118.8 . . ?
C42_1 C41_1 H41_1 118.8 . . ?
C37_1 C42_1 C41_1 121.4(4) . . ?
C37_1 C42_1 H42_1 119.3 . . ?
C41_1 C42_1 H42_1 119.3 . . ?
O1_1 C43_1 C33_1 128.1(4) . . ?
O1_1 C43_1 C44_1 125.0(4) . . ?
C33_1 C43_1 C44_1 106.8(4) . . ?
C49_1 C44_1 C45_1 105.1(3) . . ?
C49_1 C44_1 C43_1 107.6(3) . . ?
C45_1 C44_1 C43_1 105.8(4) . . ?
C49_1 C44_1 H44_1 112.6 . . ?
C45_1 C44_1 H44_1 112.6 . . ?
C43_1 C44_1 H44_1 112.6 . . ?
C34_1 C45_1 C44_1 105.3(3) . . ?
C34_1 C45_1 C52_1 106.0(3) . . ?
C44_1 C45_1 C52_1 106.0(3) . . ?
C34_1 C45_1 H45_1 112.9 . . ?
C44_1 C45_1 H45_1 112.9 . . ?
C52_1 C45_1 H45_1 112.9 . . ?
C47_1 C46_1 C51_1 117.3(4) . . ?
C47_1 C46_1 C40_1 120.6(4) . . ?
C51_1 C46_1 C40_1 121.4(4) . . ?
C48_1 C47_1 C46_1 120.0(4) . . ?
C48_1 C47_1 H47_1 120.0 . . ?
C46_1 C47_1 H47_1 120.0 . . ?
C47_1 C48_1 C49_1 121.7(4) . . ?
C47_1 C48_1 C52_1 127.8(4) . . ?
C49_1 C48_1 C52_1 110.3(3) . . ?
C50_1 C49_1 C48_1 119.1(4) . . ?
C50_1 C49_1 C44_1 129.8(4) . . ?
C48_1 C49_1 C44_1 110.6(4) . . ?
C49_1 C50_1 C51_1 118.8(4) . . ?
C49_1 C50_1 H50_1 120.6 . . ?
C51_1 C50_1 H50_1 120.6 . . ?
C50_1 C51_1 C46_1 122.6(4) . . ?
C50_1 C51_1 H51_1 118.7 . . ?
C46_1 C51_1 H51_1 118.7 . . ?
O2_1 C52_1 C48_1 127.6(4) . . ?
O2_1 C52_1 C45_1 124.9(4) . . ?
C48_1 C52_1 C45_1 107.4(3) . . ?
C2_2 C1_2 C6_2 114.4(5) . . ?
C2_2 C1_2 C7_2 120.0(4) . . ?
C6_2 C1_2 C7_2 123.8(4) . . ?
C3_2 C2_2 C1_2 122.9(5) . . ?
C3_2 C2_2 H2_2 118.5 . . ?
C1_2 C2_2 H2_2 118.5 . . ?
C2_2 C3_2 C4_2 121.0(5) . . ?
C2_2 C3_2 H3_2 119.5 . . ?
C4_2 C3_2 H3_2 119.5 . . ?
C3_2 C4_2 C5_2 115.4(5) . . ?
C3_2 C4_2 C13_2 119.7(5) . . ?
C5_2 C4_2 C13_2 122.8(5) . . ?
C6_2 C5_2 C4_2 121.8(5) . . ?
C6_2 C5_2 H5_2 119.1 . . ?
C4_2 C5_2 H5_2 119.1 . . ?
C5_2 C6_2 C1_2 121.9(5) . . ?
C5_2 C6_2 H6_2 119.0 . . ?
C1_2 C6_2 H6_2 119.0 . . ?
C12_2 C7_2 C8_2 114.9(5) . . ?
C12_2 C7_2 C1_2 122.6(4) . . ?
C8_2 C7_2 C1_2 120.4(4) . . ?
C9_2 C8_2 C7_2 122.0(5) . . ?
C9_2 C8_2 H8_2 119.0 . . ?
C7_2 C8_2 H8_2 119.0 . . ?
C8_2 C9_2 C10_2 121.4(4) . . ?
C8_2 C9_2 H9_2 119.3 . . ?
C10_2 C9_2 H9_2 119.3 . . ?
C11_2 C10_2 C9_2 115.2(4) . . ?
C11_2 C10_2 C19_2 123.2(4) . . ?
C9_2 C10_2 C19_2 120.2(4) . . ?
C12_2 C11_2 C10_2 122.2(4) . . ?
C12_2 C11_2 H11_2 118.9 . . ?
C10_2 C11_2 H11_2 118.9 . . ?
C11_2 C12_2 C7_2 122.1(4) . . ?
C11_2 C12_2 H12_2 118.9 . . ?
C7_2 C12_2 H12_2 118.9 . . ?
C18_2 C13_2 C14_2 115.7(5) . . ?
C18_2 C13_2 C4_2 119.6(5) . . ?
C14_2 C13_2 C4_2 121.6(5) . . ?
C15_2 C14_2 C13_2 120.7(6) . . ?
C15_2 C14_2 H14_2 119.6 . . ?
C13_2 C14_2 H14_2 119.6 . . ?
C14_2 C15_2 C16_2 123.9(6) . . ?
C14_2 C15_2 H15_2 118.0 . . ?
C16_2 C15_2 H15_2 118.0 . . ?
C15_2 C16_2 C17_2 115.3(5) . . ?
C15_2 C16_2 C25_2 123.9(5) . . ?
C17_2 C16_2 C25_2 119.3(5) . . ?
C18_2 C17_2 C16_2 120.2(5) . . ?
C18_2 C17_2 H17_2 119.9 . . ?
C16_2 C17_2 H17_2 119.9 . . ?
C13_2 C18_2 C17_2 121.8(5) . . ?
C13_2 C18_2 H18_2 119.1 . . ?
C17_2 C18_2 H18_2 119.1 . . ?
C24_2 C19_2 C20_2 115.4(5) . . ?
C24_2 C19_2 C10_2 119.0(4) . . ?
C20_2 C19_2 C10_2 123.8(4) . . ?
C21_2 C20_2 C19_2 121.9(5) . . ?
C21_2 C20_2 H20_2 119.0 . . ?
C19_2 C20_2 H20_2 119.0 . . ?
C20_2 C21_2 C22_2 121.8(5) . . ?
C20_2 C21_2 H21_2 119.1 . . ?
C22_2 C21_2 H21_2 119.1 . . ?
C23_2 C22_2 C21_2 116.1(5) . . ?
C23_2 C22_2 C31_2 120.8(5) . . ?
C21_2 C22_2 C31_2 122.5(5) . . ?
C24_2 C23_2 C22_2 121.8(5) . . ?
C24_2 C23_2 H23_2 119.1 . . ?
C22_2 C23_2 H23_2 119.1 . . ?
C23_2 C24_2 C19_2 122.2(5) . . ?
C23_2 C24_2 H24_2 118.9 . . ?
C19_2 C24_2 H24_2 118.9 . . ?
C30_2 C25_2 C26_2 115.1(5) . . ?
C30_2 C25_2 C16_2 123.9(5) . . ?
C26_2 C25_2 C16_2 119.1(5) . . ?
C27_2 C26_2 C25_2 120.9(5) . . ?
C27_2 C26_2 H26_2 119.5 . . ?
C25_2 C26_2 H26_2 119.5 . . ?
C26_2 C27_2 C28_2 122.7(5) . . ?
C26_2 C27_2 H27_2 118.7 . . ?
C28_2 C27_2 H27_2 118.7 . . ?
C27_2 C28_2 C29_2 115.3(5) . . ?
C27_2 C28_2 C37_2 121.6(4) . . ?
C29_2 C28_2 C37_2 121.5(5) . . ?
C30_2 C29_2 C28_2 121.1(5) . . ?
C30_2 C29_2 H29_2 119.5 . . ?
C28_2 C29_2 H29_2 119.5 . . ?
C29_2 C30_2 C25_2 123.4(5) . . ?
C29_2 C30_2 H30_2 118.3 . . ?
C25_2 C30_2 H30_2 118.3 . . ?
C32_2 C31_2 C36_2 117.0(5) . . ?
C32_2 C31_2 C22_2 121.1(5) . . ?
C36_2 C31_2 C22_2 121.3(5) . . ?
C33_2 C32_2 C31_2 120.2(5) . . ?
C33_2 C32_2 H32_2 119.9 . . ?
C31_2 C32_2 H32_2 119.9 . . ?
C32_2 C33_2 C34_2 121.7(5) . . ?
C32_2 C33_2 C43_2 129.2(5) . . ?
C34_2 C33_2 C43_2 109.0(5) . . ?
C35_2 C34_2 C33_2 119.3(5) . . ?
C35_2 C34_2 C45_2 128.3(5) . . ?
C33_2 C34_2 C45_2 111.8(4) . . ?
C34_2 C35_2 C36_2 118.7(5) . . ?
C34_2 C35_2 H35_2 120.7 . . ?
C36_2 C35_2 H35_2 120.7 . . ?
C35_2 C36_2 C31_2 123.0(5) . . ?
C35_2 C36_2 H36_2 118.5 . . ?
C31_2 C36_2 H36_2 118.5 . . ?
C42_2 C37_2 C38_2 116.2(5) . . ?
C42_2 C37_2 C28_2 119.9(4) . . ?
C38_2 C37_2 C28_2 122.6(5) . . ?
C39_2 C38_2 C37_2 121.2(5) . . ?
C39_2 C38_2 H38_2 119.4 . . ?
C37_2 C38_2 H38_2 119.4 . . ?
C38_2 C39_2 C40_2 122.8(4) . . ?
C38_2 C39_2 H39_2 118.6 . . ?
C40_2 C39_2 H39_2 118.6 . . ?
C41_2 C40_2 C39_2 115.3(5) . . ?
C41_2 C40_2 C46_2 119.0(4) . . ?
C39_2 C40_2 C46_2 124.6(4) . . ?
C42_2 C41_2 C40_2 121.7(5) . . ?
C42_2 C41_2 H41_2 119.1 . . ?
C40_2 C41_2 H41_2 119.1 . . ?
C41_2 C42_2 C37_2 122.1(4) . . ?
C41_2 C42_2 H42_2 118.9 . . ?
C37_2 C42_2 H42_2 118.9 . . ?
O1_2 C43_2 C33_2 127.2(5) . . ?
O1_2 C43_2 C44_2 124.4(5) . . ?
C33_2 C43_2 C44_2 108.4(4) . . ?
C49_2 C44_2 C43_2 107.8(4) . . ?
C49_2 C44_2 C45_2 103.6(5) . . ?
C43_2 C44_2 C45_2 105.5(4) . . ?
C49_2 C44_2 H44_2 113.1 . . ?
C43_2 C44_2 H44_2 113.1 . . ?
C45_2 C44_2 H44_2 113.1 . . ?
C34_2 C45_2 C52_2 109.6(4) . . ?
C34_2 C45_2 C44_2 104.9(4) . . ?
C52_2 C45_2 C44_2 106.0(5) . . ?
C34_2 C45_2 H45_2 112.0 . . ?
C52_2 C45_2 H45_2 112.0 . . ?
C44_2 C45_2 H45_2 112.0 . . ?
C47_2 C46_2 C51_2 117.0(5) . . ?
C47_2 C46_2 C40_2 120.3(4) . . ?
C51_2 C46_2 C40_2 121.9(4) . . ?
C48_2 C47_2 C46_2 119.7(5) . . ?
C48_2 C47_2 H47_2 120.1 . . ?
C46_2 C47_2 H47_2 120.1 . . ?
C47_2 C48_2 C49_2 122.6(5) . . ?
C47_2 C48_2 C52_2 127.7(5) . . ?
C49_2 C48_2 C52_2 109.6(5) . . ?
C50_2 C49_2 C48_2 118.5(5) . . ?
C50_2 C49_2 C44_2 128.8(5) . . ?
C48_2 C49_2 C44_2 112.0(4) . . ?
C51_2 C50_2 C49_2 118.6(5) . . ?
C51_2 C50_2 H50_2 120.7 . . ?
C49_2 C50_2 H50_2 120.7 . . ?
C50_2 C51_2 C46_2 122.9(5) . . ?
C50_2 C51_2 H51_2 118.6 . . ?
C46_2 C51_2 H51_2 118.6 . . ?
O2_2 C52_2 C48_2 127.3(6) . . ?
O2_2 C52_2 C45_2 125.0(5) . . ?
C48_2 C52_2 C45_2 107.5(5) . . ?
C2_3 C1_3 C6_3 122.5(4) . . ?
C2_3 C1_3 Cl1_3 118.6(4) . . ?
C6_3 C1_3 Cl1_3 119.0(4) . . ?
C1_3 C2_3 C3_3 118.2(4) . . ?
C1_3 C2_3 H2_3 120.9 . . ?
C3_3 C2_3 H2_3 120.9 . . ?
C2_3 C3_3 C4_3 120.2(4) . . ?
C2_3 C3_3 H3_3 119.9 . . ?
C4_3 C3_3 H3_3 119.9 . . ?
C5_3 C4_3 C3_3 119.7(4) . . ?
C5_3 C4_3 H4_3 120.1 . . ?
C3_3 C4_3 H4_3 120.1 . . ?
C6_3 C5_3 C4_3 120.6(5) . . ?
C6_3 C5_3 H5_3 119.7 . . ?
C4_3 C5_3 H5_3 119.7 . . ?
C5_3 C6_3 C1_3 118.7(4) . . ?
C5_3 C6_3 H6_3 120.6 . . ?
C1_3 C6_3 H6_3 120.6 . . ?
C2_4 C1_4 C6_4 121.9(4) . . ?
C2_4 C1_4 Cl1_4 119.0(4) . . ?
C6_4 C1_4 Cl1_4 119.1(4) . . ?
C1_4 C2_4 C3_4 119.6(5) . . ?
C1_4 C2_4 H2_4 120.2 . . ?
C3_4 C2_4 H2_4 120.2 . . ?
C2_4 C3_4 C4_4 121.2(5) . . ?
C2_4 C3_4 H3_4 119.4 . . ?
C4_4 C3_4 H3_4 119.4 . . ?
C3_4 C4_4 C5_4 118.0(5) . . ?
C3_4 C4_4 H4_4 121.0 . . ?
C5_4 C4_4 H4_4 121.0 . . ?
C6_4 C5_4 C4_4 121.5(5) . . ?
C6_4 C5_4 H5_4 119.3 . . ?
C4_4 C5_4 H5_4 119.3 . . ?
C1_4 C6_4 C5_4 117.9(5) . . ?
C1_4 C6_4 H6_4 121.1 . . ?
C5_4 C6_4 H6_4 121.1 . . ?

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
C6_1 C1_1 C2_1 C3_1 11.6(6) . . . . ?
C7_1 C1_1 C2_1 C3_1 -151.6(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.2(7) . . . . ?
C2_1 C3_1 C4_1 C5_1 -11.9(6) . . . . ?
C2_1 C3_1 C4_1 C13_1 150.1(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 12.6(6) . . . . ?
C13_1 C4_1 C5_1 C6_1 -150.2(4) . . . . ?
C2_1 C1_1 C6_1 C5_1 -10.9(6) . . . . ?
C7_1 C1_1 C6_1 C5_1 152.9(4) . . . . ?
C4_1 C5_1 C6_1 C1_1 -1.2(6) . . . . ?
C6_1 C1_1 C7_1 C12_1 -134.7(4) . . . . ?
C2_1 C1_1 C7_1 C12_1 28.2(6) . . . . ?
C6_1 C1_1 C7_1 C8_1 26.8(6) . . . . ?
C2_1 C1_1 C7_1 C8_1 -170.2(4) . . . . ?
C12_1 C7_1 C8_1 C9_1 9.8(7) . . . . ?
C1_1 C7_1 C8_1 C9_1 -152.1(5) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.6(8) . . . . ?
C8_1 C9_1 C10_1 C11_1 -10.3(7) . . . . ?
C8_1 C9_1 C10_1 C19_1 154.5(5) . . . . ?
C9_1 C10_1 C11_1 C12_1 9.6(6) . . . . ?
C19_1 C10_1 C11_1 C12_1 -155.7(4) . . . . ?
C10_1 C11_1 C12_1 C7_1 1.0(7) . . . . ?
C8_1 C7_1 C12_1 C11_1 -10.6(7) . . . . ?
C1_1 C7_1 C12_1 C11_1 152.1(4) . . . . ?
C5_1 C4_1 C13_1 C18_1 -34.3(6) . . . . ?
C3_1 C4_1 C13_1 C18_1 163.9(4) . . . . ?
C5_1 C4_1 C13_1 C14_1 127.2(5) . . . . ?
C3_1 C4_1 C13_1 C14_1 -34.7(6) . . . . ?
C18_1 C13_1 C14_1 C15_1 12.3(6) . . . . ?
C4_1 C13_1 C14_1 C15_1 -150.0(4) . . . . ?
C13_1 C14_1 C15_1 C16_1 -0.6(6) . . . . ?
C14_1 C15_1 C16_1 C17_1 -12.1(6) . . . . ?
C14_1 C15_1 C16_1 C25_1 151.6(4) . . . . ?
C15_1 C16_1 C17_1 C18_1 13.1(6) . . . . ?
C25_1 C16_1 C17_1 C18_1 -150.0(4) . . . . ?
C14_1 C13_1 C18_1 C17_1 -11.2(7) . . . . ?
C4_1 C13_1 C18_1 C17_1 150.2(4) . . . . ?
C16_1 C17_1 C18_1 C13_1 -1.6(7) . . . . ?
C9_1 C10_1 C19_1 C20_1 -13.5(7) . . . . ?
C11_1 C10_1 C19_1 C20_1 151.0(4) . . . . ?
C9_1 C10_1 C19_1 C24_1 178.9(5) . . . . ?
C11_1 C10_1 C19_1 C24_1 -16.6(7) . . . . ?
C24_1 C19_1 C20_1 C21_1 7.8(6) . . . . ?
C10_1 C19_1 C20_1 C21_1 -160.6(4) . . . . ?
C19_1 C20_1 C21_1 C22_1 -0.1(7) . . . . ?
C20_1 C21_1 C22_1 C23_1 -7.7(6) . . . . ?
C20_1 C21_1 C22_1 C31_1 164.7(4) . . . . ?
C21_1 C22_1 C23_1 C24_1 7.7(7) . . . . ?
C31_1 C22_1 C23_1 C24_1 -164.7(5) . . . . ?
C22_1 C23_1 C24_1 C19_1 0.1(8) . . . . ?
C20_1 C19_1 C24_1 C23_1 -7.9(7) . . . . ?
C10_1 C19_1 C24_1 C23_1 160.4(5) . . . . ?
C17_1 C16_1 C25_1 C26_1 -175.8(4) . . . . ?
C15_1 C16_1 C25_1 C26_1 21.5(6) . . . . ?
C17_1 C16_1 C25_1 C30_1 21.2(6) . . . . ?
C15_1 C16_1 C25_1 C30_1 -141.5(4) . . . . ?
C30_1 C25_1 C26_1 C27_1 9.9(7) . . . . ?
C16_1 C25_1 C26_1 C27_1 -153.6(4) . . . . ?
C25_1 C26_1 C27_1 C28_1 -0.4(7) . . . . ?
C26_1 C27_1 C28_1 C29_1 -9.4(6) . . . . ?
C26_1 C27_1 C28_1 C37_1 159.3(4) . . . . ?
C27_1 C28_1 C29_1 C30_1 9.8(7) . . . . ?
C37_1 C28_1 C29_1 C30_1 -159.2(5) . . . . ?
C28_1 C29_1 C30_1 C25_1 -0.3(8) . . . . ?
C26_1 C25_1 C30_1 C29_1 -9.5(7) . . . . ?
C16_1 C25_1 C30_1 C29_1 154.5(5) . . . . ?
C21_1 C22_1 C31_1 C32_1 -7.2(6) . . . . ?
C23_1 C22_1 C31_1 C32_1 164.6(4) . . . . ?
C21_1 C22_1 C31_1 C36_1 180.0(4) . . . . ?
C23_1 C22_1 C31_1 C36_1 -8.2(6) . . . . ?
C36_1 C31_1 C32_1 C33_1 4.9(6) . . . . ?
C22_1 C31_1 C32_1 C33_1 -168.2(4) . . . . ?
C31_1 C32_1 C33_1 C34_1 0.2(6) . . . . ?
C31_1 C32_1 C33_1 C43_1 173.4(4) . . . . ?
C32_1 C33_1 C34_1 C35_1 -4.5(6) . . . . ?
C43_1 C33_1 C34_1 C35_1 -178.8(4) . . . . ?
C32_1 C33_1 C34_1 C45_1 166.5(3) . . . . ?
C43_1 C33_1 C34_1 C45_1 -7.8(4) . . . . ?
C33_1 C34_1 C35_1 C36_1 3.3(6) . . . . ?
C45_1 C34_1 C35_1 C36_1 -165.9(4) . . . . ?
C34_1 C35_1 C36_1 C31_1 2.1(7) . . . . ?
C32_1 C31_1 C36_1 C35_1 -6.2(6) . . . . ?
C22_1 C31_1 C36_1 C35_1 166.8(4) . . . . ?
C27_1 C28_1 C37_1 C42_1 -172.6(4) . . . . ?
C29_1 C28_1 C37_1 C42_1 -4.2(6) . . . . ?
C27_1 C28_1 C37_1 C38_1 -5.0(6) . . . . ?
C29_1 C28_1 C37_1 C38_1 163.4(4) . . . . ?
C42_1 C37_1 C38_1 C39_1 7.7(6) . . . . ?
C28_1 C37_1 C38_1 C39_1 -160.5(4) . . . . ?
C37_1 C38_1 C39_1 C40_1 0.9(7) . . . . ?
C38_1 C39_1 C40_1 C41_1 -8.5(6) . . . . ?
C38_1 C39_1 C40_1 C46_1 160.9(4) . . . . ?
C39_1 C40_1 C41_1 C42_1 7.7(6) . . . . ?
C46_1 C40_1 C41_1 C42_1 -161.7(4) . . . . ?
C38_1 C37_1 C42_1 C41_1 -8.5(6) . . . . ?
C28_1 C37_1 C42_1 C41_1 159.7(4) . . . . ?
C40_1 C41_1 C42_1 C37_1 0.9(7) . . . . ?
C32_1 C33_1 C43_1 O1_1 11.8(7) . . . . ?
C34_1 C33_1 C43_1 O1_1 -174.4(4) . . . . ?
C32_1 C33_1 C43_1 C44_1 -164.8(4) . . . . ?
C34_1 C33_1 C43_1 C44_1 8.9(4) . . . . ?
O1_1 C43_1 C44_1 C49_1 -71.4(5) . . . . ?
C33_1 C43_1 C44_1 C49_1 105.4(4) . . . . ?
O1_1 C43_1 C44_1 C45_1 176.7(4) . . . . ?
C33_1 C43_1 C44_1 C45_1 -6.6(4) . . . . ?
C35_1 C34_1 C45_1 C44_1 173.2(4) . . . . ?
C33_1 C34_1 C45_1 C44_1 3.3(4) . . . . ?
C35_1 C34_1 C45_1 C52_1 61.1(5) . . . . ?
C33_1 C34_1 C45_1 C52_1 -108.8(4) . . . . ?
C49_1 C44_1 C45_1 C34_1 -111.5(3) . . . . ?
C43_1 C44_1 C45_1 C34_1 2.2(4) . . . . ?
C49_1 C44_1 C45_1 C52_1 0.6(4) . . . . ?
C43_1 C44_1 C45_1 C52_1 114.3(3) . . . . ?
C41_1 C40_1 C46_1 C47_1 154.2(4) . . . . ?
C39_1 C40_1 C46_1 C47_1 -14.7(6) . . . . ?
C41_1 C40_1 C46_1 C51_1 -15.8(6) . . . . ?
C39_1 C40_1 C46_1 C51_1 175.4(4) . . . . ?
C51_1 C46_1 C47_1 C48_1 5.5(5) . . . . ?
C40_1 C46_1 C47_1 C48_1 -164.9(3) . . . . ?
C46_1 C47_1 C48_1 C49_1 -0.3(5) . . . . ?
C46_1 C47_1 C48_1 C52_1 174.6(4) . . . . ?
C47_1 C48_1 C49_1 C50_1 -4.8(6) . . . . ?
C52_1 C48_1 C49_1 C50_1 179.5(3) . . . . ?
C47_1 C48_1 C49_1 C44_1 167.9(3) . . . . ?
C52_1 C48_1 C49_1 C44_1 -7.8(4) . . . . ?
C45_1 C44_1 C49_1 C50_1 176.0(4) . . . . ?
C43_1 C44_1 C49_1 C50_1 63.6(5) . . . . ?
C45_1 C44_1 C49_1 C48_1 4.3(4) . . . . ?
C43_1 C44_1 C49_1 C48_1 -108.2(4) . . . . ?
C48_1 C49_1 C50_1 C51_1 4.4(5) . . . . ?
C44_1 C49_1 C50_1 C51_1 -166.7(4) . . . . ?
C49_1 C50_1 C51_1 C46_1 0.9(6) . . . . ?
C47_1 C46_1 C51_1 C50_1 -5.9(6) . . . . ?
C40_1 C46_1 C51_1 C50_1 164.3(4) . . . . ?
C47_1 C48_1 C52_1 O2_1 8.6(6) . . . . ?
C49_1 C48_1 C52_1 O2_1 -176.1(4) . . . . ?
C47_1 C48_1 C52_1 C45_1 -167.3(4) . . . . ?
C49_1 C48_1 C52_1 C45_1 8.0(4) . . . . ?
C34_1 C45_1 C52_1 O2_1 -69.5(5) . . . . ?
C44_1 C45_1 C52_1 O2_1 178.9(4) . . . . ?
C34_1 C45_1 C52_1 C48_1 106.6(4) . . . . ?
C44_1 C45_1 C52_1 C48_1 -5.1(4) . . . . ?
C6_2 C1_2 C2_2 C3_2 12.3(6) . . . . ?
C7_2 C1_2 C2_2 C3_2 -152.6(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.5(7) . . . . ?
C2_2 C3_2 C4_2 C5_2 -13.1(7) . . . . ?
C2_2 C3_2 C4_2 C13_2 150.9(5) . . . . ?
C3_2 C4_2 C5_2 C6_2 14.9(7) . . . . ?
C13_2 C4_2 C5_2 C6_2 -148.6(5) . . . . ?
C4_2 C5_2 C6_2 C1_2 -3.0(7) . . . . ?
C2_2 C1_2 C6_2 C5_2 -10.5(6) . . . . ?
C7_2 C1_2 C6_2 C5_2 153.7(4) . . . . ?
C2_2 C1_2 C7_2 C12_2 -23.4(6) . . . . ?
C6_2 C1_2 C7_2 C12_2 173.2(4) . . . . ?
C2_2 C1_2 C7_2 C8_2 139.5(4) . . . . ?
C6_2 C1_2 C7_2 C8_2 -23.8(6) . . . . ?
C12_2 C7_2 C8_2 C9_2 10.9(6) . . . . ?
C1_2 C7_2 C8_2 C9_2 -153.3(4) . . . . ?
C7_2 C8_2 C9_2 C10_2 0.4(7) . . . . ?
C8_2 C9_2 C10_2 C11_2 -12.0(6) . . . . ?
C8_2 C9_2 C10_2 C19_2 154.9(4) . . . . ?
C9_2 C10_2 C11_2 C12_2 12.4(6) . . . . ?
C19_2 C10_2 C11_2 C12_2 -154.1(4) . . . . ?
C10_2 C11_2 C12_2 C7_2 -1.1(6) . . . . ?
C8_2 C7_2 C12_2 C11_2 -10.6(6) . . . . ?
C1_2 C7_2 C12_2 C11_2 153.2(4) . . . . ?
C3_2 C4_2 C13_2 C18_2 -143.5(5) . . . . ?
C5_2 C4_2 C13_2 C18_2 19.4(7) . . . . ?
C3_2 C4_2 C13_2 C14_2 15.5(6) . . . . ?
C5_2 C4_2 C13_2 C14_2 178.4(4) . . . . ?
C18_2 C13_2 C14_2 C15_2 12.6(7) . . . . ?
C4_2 C13_2 C14_2 C15_2 -147.2(5) . . . . ?
C13_2 C14_2 C15_2 C16_2 -0.3(8) . . . . ?
C14_2 C15_2 C16_2 C17_2 -11.7(7) . . . . ?
C14_2 C15_2 C16_2 C25_2 153.9(5) . . . . ?
C15_2 C16_2 C17_2 C18_2 11.3(7) . . . . ?
C25_2 C16_2 C17_2 C18_2 -155.0(5) . . . . ?
C14_2 C13_2 C18_2 C17_2 -12.7(7) . . . . ?
C4_2 C13_2 C18_2 C17_2 147.5(5) . . . . ?
C16_2 C17_2 C18_2 C13_2 0.9(7) . . . . ?
C11_2 C10_2 C19_2 C24_2 22.4(6) . . . . ?
C9_2 C10_2 C19_2 C24_2 -143.4(4) . . . . ?
C11_2 C10_2 C19_2 C20_2 -173.8(4) . . . . ?
C9_2 C10_2 C19_2 C20_2 20.4(6) . . . . ?
C24_2 C19_2 C20_2 C21_2 5.9(7) . . . . ?
C10_2 C19_2 C20_2 C21_2 -158.3(4) . . . . ?
C19_2 C20_2 C21_2 C22_2 1.7(7) . . . . ?
C20_2 C21_2 C22_2 C23_2 -8.8(7) . . . . ?
C20_2 C21_2 C22_2 C31_2 162.4(5) . . . . ?
C21_2 C22_2 C23_2 C24_2 8.4(7) . . . . ?
C31_2 C22_2 C23_2 C24_2 -163.0(4) . . . . ?
C22_2 C23_2 C24_2 C19_2 -0.9(7) . . . . ?
C20_2 C19_2 C24_2 C23_2 -6.4(6) . . . . ?
C10_2 C19_2 C24_2 C23_2 158.7(4) . . . . ?
C15_2 C16_2 C25_2 C30_2 176.7(5) . . . . ?
C17_2 C16_2 C25_2 C30_2 -18.3(7) . . . . ?
C15_2 C16_2 C25_2 C26_2 -19.9(7) . . . . ?
C17_2 C16_2 C25_2 C26_2 145.1(5) . . . . ?
C30_2 C25_2 C26_2 C27_2 11.0(7) . . . . ?
C16_2 C25_2 C26_2 C27_2 -153.8(5) . . . . ?
C25_2 C26_2 C27_2 C28_2 -2.2(7) . . . . ?
C26_2 C27_2 C28_2 C29_2 -8.4(7) . . . . ?
C26_2 C27_2 C28_2 C37_2 157.7(5) . . . . ?
C27_2 C28_2 C29_2 C30_2 9.8(7) . . . . ?
C37_2 C28_2 C29_2 C30_2 -156.3(5) . . . . ?
C28_2 C29_2 C30_2 C25_2 -0.8(8) . . . . ?
C26_2 C25_2 C30_2 C29_2 -9.7(7) . . . . ?
C16_2 C25_2 C30_2 C29_2 154.3(5) . . . . ?
C23_2 C22_2 C31_2 C32_2 148.2(5) . . . . ?
C21_2 C22_2 C31_2 C32_2 -22.7(7) . . . . ?
C23_2 C22_2 C31_2 C36_2 -22.5(7) . . . . ?
C21_2 C22_2 C31_2 C36_2 166.6(4) . . . . ?
C36_2 C31_2 C32_2 C33_2 3.2(6) . . . . ?
C22_2 C31_2 C32_2 C33_2 -167.9(4) . . . . ?
C31_2 C32_2 C33_2 C34_2 -0.7(7) . . . . ?
C31_2 C32_2 C33_2 C43_2 174.8(4) . . . . ?
C32_2 C33_2 C34_2 C35_2 -2.5(7) . . . . ?
C43_2 C33_2 C34_2 C35_2 -178.8(4) . . . . ?
C32_2 C33_2 C34_2 C45_2 169.6(4) . . . . ?
C43_2 C33_2 C34_2 C45_2 -6.6(6) . . . . ?
C33_2 C34_2 C35_2 C36_2 2.9(7) . . . . ?
C45_2 C34_2 C35_2 C36_2 -167.8(5) . . . . ?
C34_2 C35_2 C36_2 C31_2 -0.2(7) . . . . ?
C32_2 C31_2 C36_2 C35_2 -2.8(7) . . . . ?
C22_2 C31_2 C36_2 C35_2 168.3(4) . . . . ?
C27_2 C28_2 C37_2 C42_2 -141.8(5) . . . . ?
C29_2 C28_2 C37_2 C42_2 23.4(7) . . . . ?
C27_2 C28_2 C37_2 C38_2 25.2(7) . . . . ?
C29_2 C28_2 C37_2 C38_2 -169.5(4) . . . . ?
C42_2 C37_2 C38_2 C39_2 4.8(7) . . . . ?
C28_2 C37_2 C38_2 C39_2 -162.7(4) . . . . ?
C37_2 C38_2 C39_2 C40_2 1.8(7) . . . . ?
C38_2 C39_2 C40_2 C41_2 -7.6(7) . . . . ?
C38_2 C39_2 C40_2 C46_2 160.2(4) . . . . ?
C39_2 C40_2 C41_2 C42_2 6.9(7) . . . . ?
C46_2 C40_2 C41_2 C42_2 -161.6(4) . . . . ?
C40_2 C41_2 C42_2 C37_2 -0.6(7) . . . . ?
C38_2 C37_2 C42_2 C41_2 -5.4(7) . . . . ?
C28_2 C37_2 C42_2 C41_2 162.5(4) . . . . ?
C32_2 C33_2 C43_2 O1_2 6.6(8) . . . . ?
C34_2 C33_2 C43_2 O1_2 -177.4(5) . . . . ?
C32_2 C33_2 C43_2 C44_2 -170.9(5) . . . . ?
C34_2 C33_2 C43_2 C44_2 5.1(5) . . . . ?
O1_2 C43_2 C44_2 C49_2 -69.0(6) . . . . ?
C33_2 C43_2 C44_2 C49_2 108.5(4) . . . . ?
O1_2 C43_2 C44_2 C45_2 -179.2(4) . . . . ?
C33_2 C43_2 C44_2 C45_2 -1.7(5) . . . . ?
C35_2 C34_2 C45_2 C52_2 63.2(6) . . . . ?
C33_2 C34_2 C45_2 C52_2 -108.0(5) . . . . ?
C35_2 C34_2 C45_2 C44_2 176.7(5) . . . . ?
C33_2 C34_2 C45_2 C44_2 5.4(6) . . . . ?
C49_2 C44_2 C45_2 C34_2 -115.2(4) . . . . ?
C43_2 C44_2 C45_2 C34_2 -2.1(5) . . . . ?
C49_2 C44_2 C45_2 C52_2 0.8(5) . . . . ?
C43_2 C44_2 C45_2 C52_2 113.9(4) . . . . ?
C41_2 C40_2 C46_2 C47_2 141.8(4) . . . . ?
C39_2 C40_2 C46_2 C47_2 -25.5(6) . . . . ?
C41_2 C40_2 C46_2 C51_2 -27.5(6) . . . . ?
C39_2 C40_2 C46_2 C51_2 165.1(4) . . . . ?
C51_2 C46_2 C47_2 C48_2 7.0(6) . . . . ?
C40_2 C46_2 C47_2 C48_2 -162.8(4) . . . . ?
C46_2 C47_2 C48_2 C49_2 -0.2(6) . . . . ?
C46_2 C47_2 C48_2 C52_2 174.9(4) . . . . ?
C47_2 C48_2 C49_2 C50_2 -6.8(7) . . . . ?
C52_2 C48_2 C49_2 C50_2 177.3(4) . . . . ?
C47_2 C48_2 C49_2 C44_2 164.4(4) . . . . ?
C52_2 C48_2 C49_2 C44_2 -11.5(5) . . . . ?
C43_2 C44_2 C49_2 C50_2 65.0(6) . . . . ?
C45_2 C44_2 C49_2 C50_2 176.5(4) . . . . ?
C43_2 C44_2 C49_2 C48_2 -105.1(5) . . . . ?
C45_2 C44_2 C49_2 C48_2 6.4(5) . . . . ?
C48_2 C49_2 C50_2 C51_2 6.6(6) . . . . ?
C44_2 C49_2 C50_2 C51_2 -162.9(4) . . . . ?
C49_2 C50_2 C51_2 C46_2 0.4(7) . . . . ?
C47_2 C46_2 C51_2 C50_2 -7.3(6) . . . . ?
C40_2 C46_2 C51_2 C50_2 162.4(4) . . . . ?
C47_2 C48_2 C52_2 O2_2 11.4(8) . . . . ?
C49_2 C48_2 C52_2 O2_2 -173.0(5) . . . . ?
C47_2 C48_2 C52_2 C45_2 -164.1(4) . . . . ?
C49_2 C48_2 C52_2 C45_2 11.6(5) . . . . ?
C34_2 C45_2 C52_2 O2_2 -70.1(6) . . . . ?
C44_2 C45_2 C52_2 O2_2 177.1(4) . . . . ?
C34_2 C45_2 C52_2 C48_2 105.5(4) . . . . ?
C44_2 C45_2 C52_2 C48_2 -7.3(5) . . . . ?
C6_3 C1_3 C2_3 C3_3 1.3(7) . . . . ?
Cl1_3 C1_3 C2_3 C3_3 -177.7(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.5(6) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.0(7) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.3(7) . . . . ?
C4_3 C5_3 C6_3 C1_3 1.0(7) . . . . ?
C2_3 C1_3 C6_3 C5_3 -1.5(7) . . . . ?
Cl1_3 C1_3 C6_3 C5_3 177.4(4) . . . . ?
C6_4 C1_4 C2_4 C3_4 -0.2(7) . . . . ?
Cl1_4 C1_4 C2_4 C3_4 -179.3(4) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.1(7) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.7(8) . . . . ?
C3_4 C4_4 C5_4 C6_4 -1.1(8) . . . . ?
C2_4 C1_4 C6_4 C5_4 -0.1(7) . . . . ?
Cl1_4 C1_4 C6_4 C5_4 178.9(4) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.8(8) . . . . ?

####################################################################### 
# 
# 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_Esser_JW_607_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2057160'
loop_
_audit_author_name
_audit_author_address
'Mathias Hermann'
;University of Freiburg
Germany
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V84 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C179 H137 Cl4 O'
_chemical_formula_moiety         '2(C76 H56), 4(C6 H5 Cl),C3 H5 O'
_chemical_formula_weight         2445.68
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_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.
;

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                   55.534(5)
_cell_length_b                   8.9142(9)
_cell_length_c                   28.068(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.883(5)
_cell_angle_gamma                90
_cell_volume                     13223(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9370
_cell_measurement_theta_min      3.2165
_cell_measurement_theta_max      57.8275
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method 
'slow diffusion of isopropanol into a chlorobenzene solution'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             5148
_exptl_crystal_size_max          0.350
_vrf_THETM01_cu_Esser_JW_607_0m_a 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The resolution is lower than normal, although Cu radiation
and a modern x-ray source were used, because of high disorder and 
a highly flexible main molecule.
;
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5917
_exptl_absorpt_correction_T_max  0.7514
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.975
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            183762
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_theta_min         3.217
_diffrn_reflns_theta_max         58.439
_diffrn_reflns_theta_full        58.439
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9286
_reflns_number_gt                7815
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The structure containts 3 different positions for solvents. One PhCl is located
on a special position, one PhCl is located inside the hoop and disordered along
its long axis with 60%. Another position is occupied with 50% PhCl und 50%
isopropanol. All solvent molecules were modelled with DSR. The hydrogen of the
isopropanol was not modelled due to high disorder at this position.
Bond length an displacement restraints were applied.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0999P)²+33.8427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9286
_refine_ls_number_parameters     980
_refine_ls_number_restraints     1104
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.2016
_refine_ls_wR_factor_gt          0.1916
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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
C1 C 0.33512(7) 0.0386(4) 0.77734(13) 0.0530(10) Uani 1 1 d . . . . .
C2 C 0.35908(8) 0.0982(5) 0.79924(13) 0.0549(10) Uani 1 1 d . . . . .
H2 H 0.360684 0.199275 0.810531 0.066 Uiso 1 1 calc R U . . .
C3 C 0.38062(8) 0.0138(5) 0.80495(13) 0.0556(10) Uani 1 1 d . . . . .
H3 H 0.396727 0.057415 0.820531 0.067 Uiso 1 1 calc R U . . .
C4 C 0.37924(7) -0.1326(4) 0.78853(12) 0.0516(9) Uani 1 1 d . . . . .
C5 C 0.35525(8) -0.1993(5) 0.77328(14) 0.0560(10) Uani 1 1 d . . . . .
H5 H 0.353730 -0.304042 0.766764 0.067 Uiso 1 1 calc R U . . .
C6 C 0.33370(8) -0.1137(5) 0.76763(14) 0.0580(10) Uani 1 1 d . . . . .
H6 H 0.317591 -0.160872 0.756829 0.070 Uiso 1 1 calc R U . . .
C7 C 0.31404(7) 0.1444(4) 0.75476(13) 0.0515(9) Uani 1 1 d . . . . .
C8 C 0.29818(7) 0.1214(5) 0.70528(15) 0.0574(10) Uani 1 1 d . . . . .
H8 H 0.295934 0.022714 0.691839 0.069 Uiso 1 1 calc R U . . .
C9 C 0.28589(7) 0.2398(5) 0.67607(15) 0.0555(10) Uani 1 1 d . . . . .
H9 H 0.275473 0.221384 0.642777 0.067 Uiso 1 1 calc R U . . .
C10 C 0.28849(6) 0.3839(5) 0.69445(14) 0.0516(9) Uani 1 1 d . . . . .
C11 C 0.30026(8) 0.4019(5) 0.74576(15) 0.0583(10) Uani 1 1 d . . . . .
H11 H 0.299527 0.496580 0.760780 0.070 Uiso 1 1 calc R U . . .
C12 C 0.31293(8) 0.2850(5) 0.77509(14) 0.0579(10) Uani 1 1 d . . . . .
H12 H 0.321028 0.301141 0.809795 0.069 Uiso 1 1 calc R U . . .
C13 C 0.40172(7) -0.2001(4) 0.77841(12) 0.0497(9) Uani 1 1 d . . . . .
C14 C 0.42613(7) -0.1512(4) 0.80304(13) 0.0553(10) Uani 1 1 d . . . . .
H14 H 0.429460 -0.102477 0.834509 0.066 Uiso 1 1 calc R U . . .
C15 C 0.44571(7) -0.1717(5) 0.78282(13) 0.0561(10) Uani 1 1 d . . . . .
H15 H 0.462256 -0.138652 0.800907 0.067 Uiso 1 1 calc R U . . .
C16 C 0.44148(7) -0.2403(4) 0.73618(13) 0.0521(9) Uani 1 1 d . . . . .
C17 C 0.41812(7) -0.3088(4) 0.71557(14) 0.0517(9) Uani 1 1 d . . . . .
H17 H 0.415361 -0.369816 0.686643 0.062 Uiso 1 1 calc R U . . .
C18 C 0.39885(7) -0.2894(4) 0.73651(13) 0.0497(9) Uani 1 1 d . . . . .
H18 H 0.383151 -0.338695 0.721799 0.060 Uiso 1 1 calc R U . . .
C19 C 0.28451(6) 0.5135(5) 0.65875(14) 0.0552(10) Uani 1 1 d . . . . .
C20 C 0.26878(7) 0.5088(5) 0.60957(15) 0.0578(10) Uani 1 1 d . . . . .
H20 H 0.255092 0.439821 0.600460 0.069 Uiso 1 1 calc R U . . .
C21 C 0.27285(7) 0.6045(5) 0.57328(15) 0.0557(10) Uani 1 1 d . . . . .
H21 H 0.261785 0.599488 0.539934 0.067 Uiso 1 1 calc R U . . .
C22 C 0.29246(6) 0.7054(4) 0.58476(14) 0.0508(9) Uani 1 1 d . . . . .
C23 C 0.30577(8) 0.7256(5) 0.63545(16) 0.0632(11) Uani 1 1 d . . . . .
H23 H 0.317731 0.804739 0.645378 0.076 Uiso 1 1 calc R U . . .
C24 C 0.30159(8) 0.6311(5) 0.67113(16) 0.0642(11) Uani 1 1 d . . . . .
H24 H 0.310763 0.647395 0.705353 0.077 Uiso 1 1 calc R U . . .
C25 C 0.45889(7) -0.2142(5) 0.70602(14) 0.0537(10) Uani 1 1 d . . . . .
C26 C 0.47142(7) -0.0754(5) 0.71127(14) 0.0609(11) Uani 1 1 d . . . . .
H26 H 0.472135 -0.013447 0.739203 0.073 Uiso 1 1 calc R U . . .
C27 C 0.48280(7) -0.0274(5) 0.67625(14) 0.0558(10) Uani 1 1 d . . . . .
H27 H 0.491305 0.066480 0.681027 0.067 Uiso 1 1 calc R U . . .
C28 C 0.48208(6) -0.1119(4) 0.63487(14) 0.0501(9) Uani 1 1 d . . . . .
C29 C 0.47155(7) -0.2552(4) 0.63172(16) 0.0566(10) Uani 1 1 d . . . . .
H29 H 0.472196 -0.320311 0.605342 0.068 Uiso 1 1 calc R U . . .
C30 C 0.46014(7) -0.3041(5) 0.66660(15) 0.0565(10) Uani 1 1 d . . . . .
H30 H 0.452997 -0.401794 0.663322 0.068 Uiso 1 1 calc R U . . .
C31 C 0.30289(6) 0.7733(4) 0.54645(14) 0.0484(9) Uani 1 1 d . . . . .
C32 C 0.30111(6) 0.6938(4) 0.50209(13) 0.0426(8) Uani 1 1 d . . . . .
H32 H 0.289467 0.613167 0.491874 0.051 Uiso 1 1 calc R U . . .
C33 C 0.31641(6) 0.7338(4) 0.47359(12) 0.0381(8) Uani 1 1 d . . . . .
C34 C 0.33373(6) 0.8541(4) 0.48859(13) 0.0410(8) Uani 1 1 d . . . . .
C35 C 0.33394(6) 0.9407(4) 0.52989(14) 0.0481(9) Uani 1 1 d . . . . .
H35 H 0.344562 1.026356 0.538672 0.058 Uiso 1 1 calc R U . . .
C36 C 0.31840(6) 0.9000(4) 0.55806(15) 0.0517(9) Uani 1 1 d . . . . .
H36 H 0.318288 0.959818 0.585998 0.062 Uiso 1 1 calc R U . . .
C37 C 0.48720(6) -0.0354(4) 0.59188(14) 0.0468(9) Uani 1 1 d . . . . .
C38 C 0.50424(6) 0.0848(4) 0.59883(15) 0.0503(9) Uani 1 1 d . . . . .
H38 H 0.517276 0.095503 0.629804 0.060 Uiso 1 1 calc R U . . .
C39 C 0.50223(6) 0.1875(4) 0.56119(14) 0.0484(9) Uani 1 1 d . . . . .
H39 H 0.513802 0.268856 0.566702 0.058 Uiso 1 1 calc R U . . .
C40 C 0.48350(6) 0.1740(4) 0.51510(13) 0.0412(8) Uani 1 1 d . . . . .
C41 C 0.46932(6) 0.0428(4) 0.50629(14) 0.0427(8) Uani 1 1 d . . . . .
H41 H 0.458155 0.023308 0.473717 0.051 Uiso 1 1 calc R U . . .
C42 C 0.47119(6) -0.0598(4) 0.54417(13) 0.0446(8) Uani 1 1 d . . . . .
H42 H 0.461271 -0.148648 0.537207 0.053 Uiso 1 1 calc R U . . .
C43 C 0.32197(6) 0.6500(3) 0.43237(12) 0.0361(7) Uani 1 1 d . . . . .
C44 C 0.34287(6) 0.7130(4) 0.42541(12) 0.0375(7) Uani 1 1 d . . . . .
C45 C 0.35165(6) 0.8400(4) 0.46025(12) 0.0381(7) Uani 1 1 d . . . . .
C46 C 0.30995(6) 0.5081(4) 0.40872(12) 0.0386(7) Uani 1 1 d . U . . .
C47 C 0.28759(6) 0.5111(4) 0.36896(13) 0.0435(8) Uani 1 1 d . U . . .
C48 C 0.27852(7) 0.3783(5) 0.34361(15) 0.0557(10) Uani 1 1 d . U . . .
H48 H 0.263550 0.380960 0.315800 0.067 Uiso 1 1 calc R U . . .
C49 C 0.29068(7) 0.2428(4) 0.35778(18) 0.0614(11) Uani 1 1 d . U . . .
C50 C 0.31203(7) 0.2412(4) 0.39867(18) 0.0596(10) Uani 1 1 d . U . . .
H50 H 0.320261 0.148050 0.409255 0.071 Uiso 1 1 calc R U . . .
C51 C 0.32216(6) 0.3708(4) 0.42535(15) 0.0474(9) Uani 1 1 d . U . . .
C52 C 0.47382(6) 0.3033(4) 0.48152(13) 0.0412(8) Uani 1 1 d . . . . .
C53 C 0.47182(6) 0.4417(4) 0.50268(14) 0.0426(8) Uani 1 1 d . . . . .
H53 H 0.482715 0.464911 0.535199 0.051 Uiso 1 1 calc R U . . .
C54 C 0.45406(6) 0.5470(4) 0.47685(14) 0.0435(8) Uani 1 1 d . . . . .
H54 H 0.452853 0.640283 0.492298 0.052 Uiso 1 1 calc R U . . .
C55 C 0.43801(6) 0.5180(4) 0.42876(13) 0.0402(8) Uani 1 1 d . . . . .
C56 C 0.44366(6) 0.3913(4) 0.40445(13) 0.0438(8) Uani 1 1 d . . . . .
H56 H 0.435408 0.377683 0.369678 0.053 Uiso 1 1 calc R U . . .
C57 C 0.46099(6) 0.2866(4) 0.43032(13) 0.0459(9) Uani 1 1 d . . . . .
H57 H 0.464337 0.201262 0.413100 0.055 Uiso 1 1 calc R U . . .
C58 C 0.36369(6) 0.6723(3) 0.40686(11) 0.0354(7) Uani 1 1 d . . . . .
C59 C 0.38426(6) 0.7642(3) 0.43260(11) 0.0355(7) Uani 1 1 d . . . . .
C60 C 0.37609(6) 0.8736(3) 0.46454(12) 0.0341(7) Uani 1 1 d . . . . .
C61 C 0.36776(6) 0.5557(4) 0.37750(12) 0.0379(7) Uani 1 1 d . . . . .
H61 H 0.353925 0.500659 0.356393 0.045 Uiso 1 1 calc R U . . .
C62 C 0.39240(6) 0.5212(4) 0.37958(12) 0.0385(8) Uani 1 1 d . . . . .
H62 H 0.395179 0.442667 0.358983 0.046 Uiso 1 1 calc R U . . .
C63 C 0.41319(6) 0.5970(4) 0.41067(12) 0.0378(8) Uani 1 1 d . . . . .
C64 C 0.40881(6) 0.7280(4) 0.43448(12) 0.0378(7) Uani 1 1 d . . . . .
H64 H 0.422501 0.791103 0.451685 0.045 Uiso 1 1 calc R U . . .
C65 C 0.27336(7) 0.6557(4) 0.35267(14) 0.0533(9) Uani 1 1 d . U . . .
H65A H 0.284373 0.728167 0.343253 0.080 Uiso 1 1 calc R U . . .
H65B H 0.268057 0.696369 0.380297 0.080 Uiso 1 1 calc R U . . .
H65C H 0.258414 0.636452 0.323851 0.080 Uiso 1 1 calc R U . . .
C66 C 0.28074(9) 0.0998(5) 0.3290(2) 0.0932(19) Uani 1 1 d . U . . .
H66A H 0.268654 0.051635 0.343297 0.140 Uiso 1 1 calc R U . . .
H66B H 0.294867 0.031339 0.331417 0.140 Uiso 1 1 calc R U . . .
H66C H 0.272274 0.124225 0.293797 0.140 Uiso 1 1 calc R U . . .
C67 C 0.34497(7) 0.3634(5) 0.47047(16) 0.0626(11) Uani 1 1 d . U . . .
H67A H 0.349445 0.258261 0.478907 0.094 Uiso 1 1 calc R U . . .
H67B H 0.341318 0.412678 0.498699 0.094 Uiso 1 1 calc R U . . .
H67C H 0.359142 0.414471 0.463439 0.094 Uiso 1 1 calc R U . . .
C68 C 0.39323(6) 0.9804(3) 0.49874(12) 0.0360(7) Uani 1 1 d . . . . .
C69 C 0.39931(6) 1.1152(4) 0.47960(13) 0.0390(8) Uani 1 1 d . . . . .
C70 C 0.41508(6) 1.2176(4) 0.51217(13) 0.0426(8) Uani 1 1 d . . . . .
H70 H 0.418900 1.310007 0.499277 0.051 Uiso 1 1 calc R U . . .
C71 C 0.42528(6) 1.1881(4) 0.56263(14) 0.0468(9) Uani 1 1 d . . . . .
C72 C 0.41955(6) 1.0495(4) 0.58081(13) 0.0460(9) Uani 1 1 d . . . . .
H72 H 0.426780 1.026445 0.615311 0.055 Uiso 1 1 calc R U . . .
C73 C 0.40382(6) 0.9472(4) 0.55001(14) 0.0432(8) Uani 1 1 d . . . . .
C74 C 0.38933(7) 1.1489(4) 0.42464(14) 0.0517(9) Uani 1 1 d . . . . .
H74A H 0.396424 1.077184 0.406110 0.078 Uiso 1 1 calc R U . . .
H74B H 0.394206 1.250966 0.418447 0.078 Uiso 1 1 calc R U . . .
H74C H 0.370839 1.140545 0.413482 0.078 Uiso 1 1 calc R U . . .
C75 C 0.44272(7) 1.2982(5) 0.59687(16) 0.0600(10) Uani 1 1 d . . . . .
H75A H 0.460239 1.275652 0.598617 0.090 Uiso 1 1 calc R U . . .
H75B H 0.440868 1.290708 0.630410 0.090 Uiso 1 1 calc R U . . .
H75C H 0.438427 1.400099 0.583952 0.090 Uiso 1 1 calc R U . . .
C76 C 0.39837(7) 0.7993(4) 0.57063(15) 0.0546(9) Uani 1 1 d . . . . .
H76A H 0.401316 0.717333 0.549834 0.082 Uiso 1 1 calc R U . . .
H76B H 0.380694 0.797256 0.570453 0.082 Uiso 1 1 calc R U . . .
H76C H 0.409541 0.787202 0.605017 0.082 Uiso 1 1 calc R U . . .
Cl1_1 Cl 0.37581(14) 0.0394(7) 0.6730(3) 0.156(3) Uani 0.596(8) 1 d D U P A 1
C1_1 C 0.36684(14) 0.2095(8) 0.6449(3) 0.067(2) Uani 0.596(8) 1 d D U P A 1
C2_1 C 0.34209(13) 0.2566(7) 0.6339(3) 0.067(2) Uani 0.596(8) 1 d D U P A 1
H2_1 H 0.329796 0.194270 0.641229 0.081 Uiso 0.596(8) 1 calc R U P A 1
C3_1 C 0.33555(12) 0.3933(7) 0.6126(3) 0.069(2) Uani 0.596(8) 1 d D U P A 1
H3_1 H 0.318579 0.426840 0.605592 0.083 Uiso 0.596(8) 1 calc R U P A 1
C4_1 C 0.35312(15) 0.4856(9) 0.6007(3) 0.066(2) Uani 0.596(8) 1 d D U P A 1
H4_1 H 0.347990 0.578849 0.584307 0.079 Uiso 0.596(8) 1 calc R U P A 1
C5_1 C 0.37782(16) 0.4408(11) 0.6127(4) 0.065(3) Uani 0.596(8) 1 d D U P A 1
H5_1 H 0.390000 0.503986 0.605382 0.078 Uiso 0.596(8) 1 calc R U P A 1
C6_1 C 0.38510(14) 0.3025(9) 0.6357(4) 0.065(2) Uani 0.596(8) 1 d D U P A 1
H6_1 H 0.402309 0.271882 0.645002 0.078 Uiso 0.596(8) 1 calc R U P A 1
Cl1_2 Cl 0.26087(3) 0.0036(2) 0.57145(7) 0.0508(4) Uani 0.5 1 d D U P B -1
C1_2 C 0.2533(2) 0.1534(11) 0.5307(4) 0.048(3) Uani 0.5 1 d D U P B -1
C2_2 C 0.2308(3) 0.2269(17) 0.5245(6) 0.060(4) Uani 0.5 1 d D U P B -1
H2_2 H 0.219630 0.195079 0.542102 0.072 Uiso 0.5 1 calc R U P B -1
C3_2 C 0.2247(3) 0.348(2) 0.4922(8) 0.067(4) Uani 0.5 1 d D U P B -1
H3_2 H 0.209556 0.402535 0.488595 0.080 Uiso 0.5 1 calc R U P B -1
C4_2 C 0.2404(3) 0.3901(17) 0.4655(6) 0.061(4) Uani 0.5 1 d D U P B -1
H4_2 H 0.235860 0.472266 0.442964 0.074 Uiso 0.5 1 calc R U P B -1
C5_2 C 0.2626(3) 0.3154(14) 0.4707(6) 0.057(3) Uani 0.5 1 d D U P B -1
H5_2 H 0.273107 0.343389 0.451157 0.069 Uiso 0.5 1 calc R U P B -1
C6_2 C 0.2695(3) 0.1973(15) 0.5051(6) 0.050(3) Uani 0.5 1 d D U P B -1
H6_2 H 0.285333 0.148110 0.510610 0.060 Uiso 0.5 1 calc R U P B -1
Cl1_3 Cl 0.37378(7) 0.0128(7) 0.6614(3) 0.0777(17) Uani 0.404(8) 1 d D U P A 2
C1_3 C 0.3666(2) 0.1952(12) 0.6468(4) 0.080(3) Uani 0.404(8) 1 d D U P A 2
C2_3 C 0.3751(2) 0.2634(12) 0.6109(4) 0.070(3) Uani 0.404(8) 1 d D U P A 2
H2_3 H 0.383900 0.206728 0.592934 0.083 Uiso 0.404(8) 1 calc R U P A 2
C3_3 C 0.3706(3) 0.4150(15) 0.6010(6) 0.075(4) Uani 0.404(8) 1 d D U P A 2
H3_3 H 0.377387 0.464473 0.578000 0.090 Uiso 0.404(8) 1 calc R U P A 2
C4_3 C 0.3562(3) 0.4930(13) 0.6248(6) 0.085(4) Uani 0.404(8) 1 d D U P A 2
H4_3 H 0.352084 0.595207 0.616728 0.102 Uiso 0.404(8) 1 calc R U P A 2
C5_3 C 0.3479(2) 0.4226(14) 0.6604(5) 0.100(4) Uani 0.404(8) 1 d D U P A 2
H5_3 H 0.338538 0.478381 0.677617 0.120 Uiso 0.404(8) 1 calc R U P A 2
C6_3 C 0.3526(2) 0.2744(13) 0.6715(6) 0.095(4) Uani 0.404(8) 1 d D U P A 2
H6_3 H 0.346446 0.226531 0.695659 0.114 Uiso 0.404(8) 1 calc R U P A 2
Cl1_4 Cl 0.49531(6) 0.4583(4) 0.80324(13) 0.1030(10) Uani 0.5 1 d D U P C 3
C1_4 C 0.46599(16) 0.3740(10) 0.7831(3) 0.054(3) Uani 0.5 1 d D U P C 3
C2_4 C 0.45811(15) 0.3037(14) 0.7372(3) 0.066(3) Uani 0.5 1 d D U P C 3
H2_4 H 0.468077 0.307121 0.715109 0.079 Uiso 0.5 1 calc R U P C 3
C3_4 C 0.43543(16) 0.2288(11) 0.7243(3) 0.079(3) Uani 0.5 1 d D U P C 3
H3_4 H 0.430453 0.170430 0.694522 0.094 Uiso 0.5 1 calc R U P C 3
C4_4 C 0.41992(15) 0.2372(10) 0.7538(3) 0.068(2) Uani 0.5 1 d D U P C 3
H4_4 H 0.404239 0.185047 0.744421 0.082 Uiso 0.5 1 calc R U P C 3
C5_4 C 0.42683(18) 0.3188(14) 0.7958(4) 0.076(3) Uani 0.5 1 d D U P C 3
H5_4 H 0.415141 0.334126 0.813955 0.092 Uiso 0.5 1 calc R U P C 3
C6_4 C 0.45061(15) 0.3808(11) 0.8131(3) 0.070(2) Uani 0.5 1 d D U P C 3
H6_4 H 0.456268 0.427209 0.845091 0.084 Uiso 0.5 1 calc R U P C 3
O1_5 O 0.4775(3) 0.4476(14) 0.8161(5) 0.154(4) Uani 0.5 1 d D . P D 4
C1_5 C 0.4575(4) 0.357(3) 0.7764(10) 0.149(9) Uani 0.5 1 d D U P D 4
H1_5 H 0.448979 0.430321 0.749429 0.179 Uiso 0.5 1 calc R U P D 4
C2_5 C 0.4713(4) 0.2640(17) 0.7564(7) 0.135(7) Uani 0.5 1 d D U P D 4
H2A_5 H 0.467810 0.159428 0.754101 0.162 Uiso 0.5 1 calc R U P D 4
H2B_5 H 0.484305 0.303584 0.744734 0.162 Uiso 0.5 1 calc R U P D 4
C3_5 C 0.4387(3) 0.2985(19) 0.7931(8) 0.134(7) Uani 0.5 1 d D U P D 4
H3A_5 H 0.435405 0.193689 0.790629 0.161 Uiso 0.5 1 calc R U P D 4
H3B_5 H 0.428955 0.362419 0.807146 0.161 Uiso 0.5 1 calc R U P D 4


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
C1 C6 1.383(6) . ?
C1 C2 1.389(5) . ?
C1 C7 1.485(6) . ?
C2 C3 1.380(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(5) . ?
C4 C13 1.490(5) . ?
C5 C6 1.387(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.387(5) . ?
C7 C8 1.413(5) . ?
C8 C9 1.382(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(5) . ?
C10 C19 1.501(6) . ?
C11 C12 1.379(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.388(5) . ?
C13 C14 1.389(5) . ?
C14 C15 1.385(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(5) . ?
C16 C25 1.486(5) . ?
C17 C18 1.381(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.385(6) . ?
C19 C20 1.389(5) . ?
C20 C21 1.399(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(6) . ?
C22 C31 1.497(5) . ?
C23 C24 1.382(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.385(6) . ?
C25 C26 1.405(6) . ?
C26 C27 1.389(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.397(5) . ?
C28 C37 1.488(5) . ?
C29 C30 1.389(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.397(5) . ?
C31 C32 1.410(5) . ?
C32 C33 1.381(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.416(5) . ?
C33 C43 1.487(5) . ?
C34 C35 1.390(5) . ?
C34 C45 1.458(4) . ?
C35 C36 1.386(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.379(5) . ?
C37 C38 1.403(5) . ?
C38 C39 1.376(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(5) . ?
C40 C52 1.481(5) . ?
C41 C42 1.382(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.357(4) . ?
C43 C46 1.488(5) . ?
C44 C58 1.452(4) . ?
C44 C45 1.477(5) . ?
C45 C60 1.358(4) . ?
C46 C47 1.392(5) . ?
C46 C51 1.407(5) . ?
C47 C48 1.394(5) . ?
C47 C65 1.507(5) . ?
C48 C49 1.381(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(6) . ?
C49 C66 1.519(6) . ?
C50 C51 1.398(5) . ?
C50 H50 0.9500 . ?
C51 C67 1.493(6) . ?
C52 C53 1.388(5) . ?
C52 C57 1.402(5) . ?
C53 C54 1.393(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.394(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.404(5) . ?
C55 C63 1.492(5) . ?
C56 C57 1.377(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C61 1.387(4) . ?
C58 C59 1.411(4) . ?
C59 C64 1.386(4) . ?
C59 C60 1.487(4) . ?
C60 C68 1.474(4) . ?
C61 C62 1.386(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.390(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.403(4) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.399(4) . ?
C68 C73 1.409(5) . ?
C69 C70 1.394(5) . ?
C69 C74 1.501(5) . ?
C70 C71 1.379(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.410(5) . ?
C71 C75 1.501(5) . ?
C72 C73 1.371(5) . ?
C72 H72 0.9500 . ?
C73 C76 1.507(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
Cl1_1 C1_1 1.711(8) . ?
C1_1 C2_1 1.378(8) . ?
C1_1 C6_1 1.394(9) . ?
C2_1 C3_1 1.357(8) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.394(9) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.367(9) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.393(9) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
Cl1_2 C1_2 1.724(10) . ?
C1_2 C2_2 1.372(9) . ?
C1_2 C6_2 1.372(9) . ?
C2_2 C3_2 1.385(10) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.363(10) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.366(10) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.401(10) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
Cl1_3 C1_3 1.694(10) . ?
C1_3 C2_3 1.377(11) . ?
C1_3 C6_3 1.383(11) . ?
C2_3 C3_3 1.386(11) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.378(11) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.375(11) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.365(10) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
Cl1_4 C1_4 1.724(9) . ?
C1_4 C6_4 1.372(10) . ?
C1_4 C2_4 1.378(10) . ?
C2_4 C3_4 1.372(9) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.368(9) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.338(10) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.376(10) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
O1_5 C1_5 1.54(2) . ?
C1_5 C2_5 1.364(17) . ?
C1_5 C3_5 1.372(17) . ?
C1_5 H1_5 1.0000 . ?
C2_5 H2A_5 0.9500 . ?
C2_5 H2B_5 0.9500 . ?
C3_5 H3A_5 0.9500 . ?
C3_5 H3B_5 0.9500 . ?

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
C6 C1 C2 116.9(4) . . ?
C6 C1 C7 123.4(4) . . ?
C2 C1 C7 117.9(3) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C13 118.8(3) . . ?
C5 C4 C13 123.0(4) . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C1 C6 C5 121.5(4) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C12 C7 C8 116.3(4) . . ?
C12 C7 C1 121.8(4) . . ?
C8 C7 C1 120.0(3) . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 117.1(4) . . ?
C9 C10 C19 119.5(3) . . ?
C11 C10 C19 121.8(4) . . ?
C12 C11 C10 121.4(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 121.1(4) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C18 C13 C14 116.3(4) . . ?
C18 C13 C4 120.5(3) . . ?
C14 C13 C4 121.7(3) . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 116.7(3) . . ?
C17 C16 C25 121.3(3) . . ?
C15 C16 C25 120.9(3) . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 122.0(3) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
C24 C19 C20 116.4(4) . . ?
C24 C19 C10 117.8(3) . . ?
C20 C19 C10 124.0(4) . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 121.5(4) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 117.2(4) . . ?
C21 C22 C31 123.4(3) . . ?
C23 C22 C31 118.6(3) . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 122.3(4) . . ?
C23 C24 H24 118.9 . . ?
C19 C24 H24 118.9 . . ?
C30 C25 C26 116.6(4) . . ?
C30 C25 C16 124.4(3) . . ?
C26 C25 C16 117.8(4) . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 121.8(4) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 117.2(4) . . ?
C27 C28 C37 118.1(3) . . ?
C29 C28 C37 123.3(4) . . ?
C30 C29 C28 121.0(4) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C25 C30 C29 121.8(4) . . ?
C25 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C36 C31 C32 118.9(3) . . ?
C36 C31 C22 120.4(3) . . ?
C32 C31 C22 119.6(3) . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 C43 129.2(3) . . ?
C34 C33 C43 109.1(3) . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 C45 132.1(3) . . ?
C33 C34 C45 106.7(3) . . ?
C36 C35 C34 118.9(3) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C31 121.7(3) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
C42 C37 C38 117.5(3) . . ?
C42 C37 C28 119.2(3) . . ?
C38 C37 C28 121.8(3) . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 121.1(3) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C41 C40 C39 117.3(3) . . ?
C41 C40 C52 117.8(3) . . ?
C39 C40 C52 123.0(3) . . ?
C42 C41 C40 121.1(3) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C37 C42 C41 121.1(3) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C33 107.2(3) . . ?
C44 C43 C46 125.0(3) . . ?
C33 C43 C46 127.0(3) . . ?
C43 C44 C58 139.4(3) . . ?
C43 C44 C45 110.2(3) . . ?
C58 C44 C45 106.9(3) . . ?
C60 C45 C34 139.8(3) . . ?
C60 C45 C44 110.2(3) . . ?
C34 C45 C44 106.6(3) . . ?
C47 C46 C51 120.2(3) . . ?
C47 C46 C43 120.6(3) . . ?
C51 C46 C43 119.1(3) . . ?
C46 C47 C48 119.1(3) . . ?
C46 C47 C65 121.0(3) . . ?
C48 C47 C65 119.9(3) . . ?
C49 C48 C47 121.9(4) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C50 C49 C48 118.0(4) . . ?
C50 C49 C66 121.0(4) . . ?
C48 C49 C66 121.0(4) . . ?
C49 C50 C51 122.7(4) . . ?
C49 C50 H50 118.6 . . ?
C51 C50 H50 118.6 . . ?
C50 C51 C46 117.9(3) . . ?
C50 C51 C67 121.0(3) . . ?
C46 C51 C67 121.1(3) . . ?
C53 C52 C57 116.8(3) . . ?
C53 C52 C40 118.7(3) . . ?
C57 C52 C40 122.7(3) . . ?
C52 C53 C54 120.8(3) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C55 121.3(3) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C54 C55 C56 116.6(3) . . ?
C54 C55 C63 119.4(3) . . ?
C56 C55 C63 122.4(3) . . ?
C57 C56 C55 120.9(3) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C52 121.4(3) . . ?
C56 C57 H57 119.3 . . ?
C52 C57 H57 119.3 . . ?
C61 C58 C59 119.0(3) . . ?
C61 C58 C44 133.8(3) . . ?
C59 C58 C44 106.2(3) . . ?
C64 C59 C58 121.1(3) . . ?
C64 C59 C60 127.5(3) . . ?
C58 C59 C60 109.9(3) . . ?
C45 C60 C68 128.9(3) . . ?
C45 C60 C59 106.5(3) . . ?
C68 C60 C59 124.1(3) . . ?
C62 C61 C58 118.7(3) . . ?
C62 C61 H61 120.7 . . ?
C58 C61 H61 120.7 . . ?
C61 C62 C63 122.5(3) . . ?
C61 C62 H62 118.8 . . ?
C63 C62 H62 118.8 . . ?
C62 C63 C64 118.1(3) . . ?
C62 C63 C55 119.1(3) . . ?
C64 C63 C55 120.5(3) . . ?
C59 C64 C63 119.2(3) . . ?
C59 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
C47 C65 H65A 109.5 . . ?
C47 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C47 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C49 C66 H66A 109.5 . . ?
C49 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C49 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C51 C67 H67A 109.5 . . ?
C51 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C51 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C73 119.9(3) . . ?
C69 C68 C60 119.2(3) . . ?
C73 C68 C60 120.9(3) . . ?
C70 C69 C68 119.2(3) . . ?
C70 C69 C74 120.2(3) . . ?
C68 C69 C74 120.7(3) . . ?
C71 C70 C69 121.7(3) . . ?
C71 C70 H70 119.1 . . ?
C69 C70 H70 119.1 . . ?
C70 C71 C72 118.1(3) . . ?
C70 C71 C75 120.9(3) . . ?
C72 C71 C75 120.9(3) . . ?
C73 C72 C71 121.7(3) . . ?
C73 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
C72 C73 C68 119.3(3) . . ?
C72 C73 C76 120.3(3) . . ?
C68 C73 C76 120.4(3) . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C71 C75 H75A 109.5 . . ?
C71 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C71 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C2_1 C1_1 C6_1 120.7(6) . . ?
C2_1 C1_1 Cl1_1 120.1(6) . . ?
C6_1 C1_1 Cl1_1 119.1(6) . . ?
C3_1 C2_1 C1_1 119.0(6) . . ?
C3_1 C2_1 H2_1 120.5 . . ?
C1_1 C2_1 H2_1 120.5 . . ?
C2_1 C3_1 C4_1 121.6(6) . . ?
C2_1 C3_1 H3_1 119.2 . . ?
C4_1 C3_1 H3_1 119.2 . . ?
C5_1 C4_1 C3_1 119.4(7) . . ?
C5_1 C4_1 H4_1 120.3 . . ?
C3_1 C4_1 H4_1 120.3 . . ?
C4_1 C5_1 C6_1 120.0(7) . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C1_1 119.2(6) . . ?
C5_1 C6_1 H6_1 120.4 . . ?
C1_1 C6_1 H6_1 120.4 . . ?
C2_2 C1_2 C6_2 121.0(7) . . ?
C2_2 C1_2 Cl1_2 118.8(6) . . ?
C6_2 C1_2 Cl1_2 120.2(7) . . ?
C1_2 C2_2 C3_2 119.2(7) . . ?
C1_2 C2_2 H2_2 120.4 . . ?
C3_2 C2_2 H2_2 120.4 . . ?
C4_2 C3_2 C2_2 120.2(7) . . ?
C4_2 C3_2 H3_2 119.9 . . ?
C2_2 C3_2 H3_2 119.9 . . ?
C3_2 C4_2 C5_2 121.0(7) . . ?
C3_2 C4_2 H4_2 119.5 . . ?
C5_2 C4_2 H4_2 119.5 . . ?
C4_2 C5_2 C6_2 119.3(7) . . ?
C4_2 C5_2 H5_2 120.4 . . ?
C6_2 C5_2 H5_2 120.4 . . ?
C1_2 C6_2 C5_2 119.3(7) . . ?
C1_2 C6_2 H6_2 120.4 . . ?
C5_2 C6_2 H6_2 120.4 . . ?
C2_3 C1_3 C6_3 120.8(8) . . ?
C2_3 C1_3 Cl1_3 119.6(8) . . ?
C6_3 C1_3 Cl1_3 119.6(9) . . ?
C1_3 C2_3 C3_3 119.8(8) . . ?
C1_3 C2_3 H2_3 120.1 . . ?
C3_3 C2_3 H2_3 120.1 . . ?
C4_3 C3_3 C2_3 119.3(9) . . ?
C4_3 C3_3 H3_3 120.4 . . ?
C2_3 C3_3 H3_3 120.4 . . ?
C5_3 C4_3 C3_3 119.8(9) . . ?
C5_3 C4_3 H4_3 120.1 . . ?
C3_3 C4_3 H4_3 120.1 . . ?
C6_3 C5_3 C4_3 121.5(8) . . ?
C6_3 C5_3 H5_3 119.2 . . ?
C4_3 C5_3 H5_3 119.2 . . ?
C5_3 C6_3 C1_3 118.6(8) . . ?
C5_3 C6_3 H6_3 120.7 . . ?
C1_3 C6_3 H6_3 120.7 . . ?
C6_4 C1_4 C2_4 121.0(7) . . ?
C6_4 C1_4 Cl1_4 118.9(6) . . ?
C2_4 C1_4 Cl1_4 120.1(6) . . ?
C3_4 C2_4 C1_4 118.1(7) . . ?
C3_4 C2_4 H2_4 121.0 . . ?
C1_4 C2_4 H2_4 121.0 . . ?
C4_4 C3_4 C2_4 120.7(7) . . ?
C4_4 C3_4 H3_4 119.6 . . ?
C2_4 C3_4 H3_4 119.6 . . ?
C5_4 C4_4 C3_4 120.0(7) . . ?
C5_4 C4_4 H4_4 120.0 . . ?
C3_4 C4_4 H4_4 120.0 . . ?
C4_4 C5_4 C6_4 120.9(7) . . ?
C4_4 C5_4 H5_4 119.5 . . ?
C6_4 C5_4 H5_4 119.5 . . ?
C1_4 C6_4 C5_4 118.5(7) . . ?
C1_4 C6_4 H6_4 120.8 . . ?
C5_4 C6_4 H6_4 120.8 . . ?
C2_5 C1_5 C3_5 119.3(19) . . ?
C2_5 C1_5 O1_5 104.1(17) . . ?
C3_5 C1_5 O1_5 114.3(18) . . ?
C2_5 C1_5 H1_5 106.1 . . ?
C3_5 C1_5 H1_5 106.1 . . ?
O1_5 C1_5 H1_5 106.1 . . ?
C1_5 C2_5 H2A_5 120.0 . . ?
C1_5 C2_5 H2B_5 120.0 . . ?
H2A_5 C2_5 H2B_5 120.0 . . ?
C1_5 C3_5 H3A_5 120.0 . . ?
C1_5 C3_5 H3B_5 120.0 . . ?
H3A_5 C3_5 H3B_5 120.0 . . ?

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
C6 C1 C2 C3 8.3(5) . . . . ?
C7 C1 C2 C3 -156.8(3) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C2 C3 C4 C5 -10.0(5) . . . . ?
C2 C3 C4 C13 158.1(3) . . . . ?
C3 C4 C5 C6 9.9(5) . . . . ?
C13 C4 C5 C6 -157.7(3) . . . . ?
C2 C1 C6 C5 -8.3(5) . . . . ?
C7 C1 C6 C5 155.9(4) . . . . ?
C4 C5 C6 C1 -0.8(6) . . . . ?
C6 C1 C7 C12 161.3(3) . . . . ?
C2 C1 C7 C12 -34.7(5) . . . . ?
C6 C1 C7 C8 -35.2(5) . . . . ?
C2 C1 C7 C8 128.9(4) . . . . ?
C12 C7 C8 C9 11.3(5) . . . . ?
C1 C7 C8 C9 -153.1(3) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C8 C9 C10 C11 -10.9(5) . . . . ?
C8 C9 C10 C19 154.9(3) . . . . ?
C9 C10 C11 C12 11.9(5) . . . . ?
C19 C10 C11 C12 -153.5(4) . . . . ?
C10 C11 C12 C7 -1.2(6) . . . . ?
C8 C7 C12 C11 -10.3(5) . . . . ?
C1 C7 C12 C11 153.8(4) . . . . ?
C3 C4 C13 C18 -138.1(4) . . . . ?
C5 C4 C13 C18 29.3(5) . . . . ?
C3 C4 C13 C14 27.3(5) . . . . ?
C5 C4 C13 C14 -165.4(3) . . . . ?
C18 C13 C14 C15 9.2(6) . . . . ?
C4 C13 C14 C15 -156.8(4) . . . . ?
C13 C14 C15 C16 1.2(6) . . . . ?
C14 C15 C16 C17 -10.7(6) . . . . ?
C14 C15 C16 C25 157.3(4) . . . . ?
C15 C16 C17 C18 9.7(6) . . . . ?
C25 C16 C17 C18 -158.2(4) . . . . ?
C16 C17 C18 C13 0.8(6) . . . . ?
C14 C13 C18 C17 -10.2(5) . . . . ?
C4 C13 C18 C17 155.9(4) . . . . ?
C9 C10 C19 C24 -136.3(4) . . . . ?
C11 C10 C19 C24 28.8(5) . . . . ?
C9 C10 C19 C20 28.0(5) . . . . ?
C11 C10 C19 C20 -166.9(4) . . . . ?
C24 C19 C20 C21 9.5(6) . . . . ?
C10 C19 C20 C21 -155.0(4) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C20 C21 C22 C23 -9.8(6) . . . . ?
C20 C21 C22 C31 159.5(4) . . . . ?
C21 C22 C23 C24 9.5(6) . . . . ?
C31 C22 C23 C24 -160.3(4) . . . . ?
C22 C23 C24 C19 0.4(6) . . . . ?
C20 C19 C24 C23 -9.9(6) . . . . ?
C10 C19 C24 C23 155.6(4) . . . . ?
C17 C16 C25 C30 -29.9(6) . . . . ?
C15 C16 C25 C30 162.7(4) . . . . ?
C17 C16 C25 C26 137.6(4) . . . . ?
C15 C16 C25 C26 -29.9(5) . . . . ?
C30 C25 C26 C27 4.7(6) . . . . ?
C16 C25 C26 C27 -163.7(4) . . . . ?
C25 C26 C27 C28 0.7(6) . . . . ?
C26 C27 C28 C29 -6.0(5) . . . . ?
C26 C27 C28 C37 161.0(4) . . . . ?
C27 C28 C29 C30 6.0(5) . . . . ?
C37 C28 C29 C30 -160.3(3) . . . . ?
C26 C25 C30 C29 -4.7(6) . . . . ?
C16 C25 C30 C29 162.8(4) . . . . ?
C28 C29 C30 C25 -0.6(6) . . . . ?
C21 C22 C31 C36 164.6(4) . . . . ?
C23 C22 C31 C36 -26.3(5) . . . . ?
C21 C22 C31 C32 -27.5(5) . . . . ?
C23 C22 C31 C32 141.7(4) . . . . ?
C36 C31 C32 C33 6.0(5) . . . . ?
C22 C31 C32 C33 -162.1(3) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C31 C32 C33 C43 165.7(3) . . . . ?
C32 C33 C34 C35 -5.4(5) . . . . ?
C43 C33 C34 C35 -173.9(3) . . . . ?
C32 C33 C34 C45 163.7(3) . . . . ?
C43 C33 C34 C45 -4.8(4) . . . . ?
C33 C34 C35 C36 4.9(5) . . . . ?
C45 C34 C35 C36 -160.9(4) . . . . ?
C34 C35 C36 C31 1.0(5) . . . . ?
C32 C31 C36 C35 -6.5(5) . . . . ?
C22 C31 C36 C35 161.5(3) . . . . ?
C27 C28 C37 C42 -132.5(3) . . . . ?
C29 C28 C37 C42 33.7(5) . . . . ?
C27 C28 C37 C38 33.3(5) . . . . ?
C29 C28 C37 C38 -160.5(3) . . . . ?
C42 C37 C38 C39 9.9(5) . . . . ?
C28 C37 C38 C39 -156.1(3) . . . . ?
C37 C38 C39 C40 -0.8(5) . . . . ?
C38 C39 C40 C41 -8.7(5) . . . . ?
C38 C39 C40 C52 155.3(3) . . . . ?
C39 C40 C41 C42 9.2(4) . . . . ?
C52 C40 C41 C42 -155.7(3) . . . . ?
C38 C37 C42 C41 -9.5(5) . . . . ?
C28 C37 C42 C41 156.9(3) . . . . ?
C40 C41 C42 C37 -0.1(5) . . . . ?
C32 C33 C43 C44 -163.5(3) . . . . ?
C34 C33 C43 C44 3.6(4) . . . . ?
C32 C33 C43 C46 6.9(5) . . . . ?
C34 C33 C43 C46 174.1(3) . . . . ?
C33 C43 C44 C58 153.9(4) . . . . ?
C46 C43 C44 C58 -16.8(6) . . . . ?
C33 C43 C44 C45 -0.9(3) . . . . ?
C46 C43 C44 C45 -171.6(3) . . . . ?
C35 C34 C45 C60 15.9(7) . . . . ?
C33 C34 C45 C60 -151.4(4) . . . . ?
C35 C34 C45 C44 171.4(4) . . . . ?
C33 C34 C45 C44 4.1(3) . . . . ?
C43 C44 C45 C60 161.4(3) . . . . ?
C58 C44 C45 C60 -1.7(4) . . . . ?
C43 C44 C45 C34 -2.0(4) . . . . ?
C58 C44 C45 C34 -165.1(3) . . . . ?
C44 C43 C46 C47 -104.5(4) . . . . ?
C33 C43 C46 C47 86.7(4) . . . . ?
C44 C43 C46 C51 72.3(4) . . . . ?
C33 C43 C46 C51 -96.6(4) . . . . ?
C51 C46 C47 C48 -4.7(5) . . . . ?
C43 C46 C47 C48 172.0(3) . . . . ?
C51 C46 C47 C65 176.2(3) . . . . ?
C43 C46 C47 C65 -7.1(5) . . . . ?
C46 C47 C48 C49 2.0(5) . . . . ?
C65 C47 C48 C49 -178.8(3) . . . . ?
C47 C48 C49 C50 1.2(5) . . . . ?
C47 C48 C49 C66 -178.9(3) . . . . ?
C48 C49 C50 C51 -1.7(6) . . . . ?
C66 C49 C50 C51 178.3(4) . . . . ?
C49 C50 C51 C46 -0.9(5) . . . . ?
C49 C50 C51 C67 178.2(3) . . . . ?
C47 C46 C51 C50 4.1(5) . . . . ?
C43 C46 C51 C50 -172.6(3) . . . . ?
C47 C46 C51 C67 -175.0(3) . . . . ?
C43 C46 C51 C67 8.2(5) . . . . ?
C41 C40 C52 C53 128.7(3) . . . . ?
C39 C40 C52 C53 -35.3(4) . . . . ?
C41 C40 C52 C57 -35.5(4) . . . . ?
C39 C40 C52 C57 160.5(3) . . . . ?
C57 C52 C53 C54 12.3(4) . . . . ?
C40 C52 C53 C54 -152.8(3) . . . . ?
C52 C53 C54 C55 -1.0(5) . . . . ?
C53 C54 C55 C56 -11.2(5) . . . . ?
C53 C54 C55 C63 154.7(3) . . . . ?
C54 C55 C56 C57 12.1(5) . . . . ?
C63 C55 C56 C57 -153.4(3) . . . . ?
C55 C56 C57 C52 -0.8(5) . . . . ?
C53 C52 C57 C56 -11.5(5) . . . . ?
C40 C52 C57 C56 153.0(3) . . . . ?
C43 C44 C58 C61 17.5(7) . . . . ?
C45 C44 C58 C61 172.9(3) . . . . ?
C43 C44 C58 C59 -151.3(4) . . . . ?
C45 C44 C58 C59 4.1(3) . . . . ?
C61 C58 C59 C64 -8.8(4) . . . . ?
C44 C58 C59 C64 162.0(3) . . . . ?
C61 C58 C59 C60 -175.7(3) . . . . ?
C44 C58 C59 C60 -4.9(3) . . . . ?
C34 C45 C60 C68 -18.1(7) . . . . ?
C44 C45 C60 C68 -173.0(3) . . . . ?
C34 C45 C60 C59 153.7(4) . . . . ?
C44 C45 C60 C59 -1.2(3) . . . . ?
C64 C59 C60 C45 -161.9(3) . . . . ?
C58 C59 C60 C45 3.9(4) . . . . ?
C64 C59 C60 C68 10.3(5) . . . . ?
C58 C59 C60 C68 176.2(3) . . . . ?
C59 C58 C61 C62 8.3(4) . . . . ?
C44 C58 C61 C62 -159.4(3) . . . . ?
C58 C61 C62 C63 1.3(5) . . . . ?
C61 C62 C63 C64 -10.5(5) . . . . ?
C61 C62 C63 C55 152.8(3) . . . . ?
C54 C55 C63 C62 -144.5(3) . . . . ?
C56 C55 C63 C62 20.6(5) . . . . ?
C54 C55 C63 C64 18.3(4) . . . . ?
C56 C55 C63 C64 -176.5(3) . . . . ?
C58 C59 C64 C63 -0.5(5) . . . . ?
C60 C59 C64 C63 163.9(3) . . . . ?
C62 C63 C64 C59 9.9(4) . . . . ?
C55 C63 C64 C59 -153.1(3) . . . . ?
C45 C60 C68 C69 -107.2(4) . . . . ?
C59 C60 C68 C69 82.4(4) . . . . ?
C45 C60 C68 C73 73.8(4) . . . . ?
C59 C60 C68 C73 -96.6(4) . . . . ?
C73 C68 C69 C70 -2.4(4) . . . . ?
C60 C68 C69 C70 178.6(3) . . . . ?
C73 C68 C69 C74 176.7(3) . . . . ?
C60 C68 C69 C74 -2.3(4) . . . . ?
C68 C69 C70 C71 1.4(5) . . . . ?
C74 C69 C70 C71 -177.8(3) . . . . ?
C69 C70 C71 C72 0.6(5) . . . . ?
C69 C70 C71 C75 178.5(3) . . . . ?
C70 C71 C72 C73 -1.6(5) . . . . ?
C75 C71 C72 C73 -179.5(3) . . . . ?
C71 C72 C73 C68 0.6(5) . . . . ?
C71 C72 C73 C76 179.3(3) . . . . ?
C69 C68 C73 C72 1.5(4) . . . . ?
C60 C68 C73 C72 -179.6(3) . . . . ?
C69 C68 C73 C76 -177.2(3) . . . . ?
C60 C68 C73 C76 1.7(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 2.0(11) . . . . ?
Cl1_1 C1_1 C2_1 C3_1 178.7(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 1.2(12) . . . . ?
C2_1 C3_1 C4_1 C5_1 -2.9(14) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.4(15) . . . . ?
C4_1 C5_1 C6_1 C1_1 1.7(15) . . . . ?
C2_1 C1_1 C6_1 C5_1 -3.5(13) . . . . ?
Cl1_1 C1_1 C6_1 C5_1 179.8(7) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.7(16) . . . . ?
Cl1_2 C1_2 C2_2 C3_2 179.4(13) . . . . ?
C1_2 C2_2 C3_2 C4_2 3(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 -2(2) . . . . ?
C2_2 C1_2 C6_2 C5_2 -2.4(18) . . . . ?
Cl1_2 C1_2 C6_2 C5_2 177.5(11) . . . . ?
C4_2 C5_2 C6_2 C1_2 4(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 3.3(17) . . . . ?
Cl1_3 C1_3 C2_3 C3_3 -176.0(11) . . . . ?
C1_3 C2_3 C3_3 C4_3 -5(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 4(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 -3(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 1(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 -1.6(19) . . . . ?
Cl1_3 C1_3 C6_3 C5_3 177.7(11) . . . . ?
C6_4 C1_4 C2_4 C3_4 -5.9(14) . . . . ?
Cl1_4 C1_4 C2_4 C3_4 175.3(9) . . . . ?
C1_4 C2_4 C3_4 C4_4 6.8(16) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.2(16) . . . . ?
C3_4 C4_4 C5_4 C6_4 -7.6(17) . . . . ?
C2_4 C1_4 C6_4 C5_4 -1.5(14) . . . . ?
Cl1_4 C1_4 C6_4 C5_4 177.2(8) . . . . ?
C4_4 C5_4 C6_4 C1_4 8.4(17) . . . . ?

####################################################################### 
# 
# 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_ZK72_final_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2043958'
loop_
_audit_author_name
_audit_author_address
'Jan Stephan Woessner'
;Albert Ludwigs University of Freiburg
Germany
;
_audit_update_record             
;
2020-11-12 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V77 by Daniel Kratzert, Freiburg 2020,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C48 H46 Br2 O6'
_chemical_formula_moiety         C48H46Br2O6
_chemical_formula_weight         878.67
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   45.887(6)
_cell_length_b                   6.8800(8)
_cell_length_c                   12.5759(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.572(2)
_cell_angle_gamma                90
_cell_volume                     3968.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.6665
_cell_measurement_theta_max      24.2455
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method Ethylacetate
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            54616
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_theta_min         0.888
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8353
_reflns_number_gt                6829
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       
'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2019.1-0'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8353
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.497
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Br Br -0.2901 2.4595 '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'

_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_
_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
Br01 Br 0.01190(2) -0.07371(5) 0.21080(2) 0.01852(12) Uani 1 1 d . . . . .
Br02 Br 0.49043(2) 0.46680(6) 0.66063(3) 0.03343(14) Uani 1 1 d . . . . .
O003 O 0.15862(4) 0.8907(3) 0.04014(16) 0.0141(4) Uani 1 1 d . . . . .
O004 O 0.33732(4) 1.1101(3) 0.23369(16) 0.0165(5) Uani 1 1 d . . . . .
O005 O 0.19881(4) 0.1047(3) 0.39143(16) 0.0154(5) Uani 1 1 d . . . . .
O006 O 0.29834(4) 0.2242(3) 0.49818(16) 0.0161(5) Uani 1 1 d . . . . .
O007 O 0.05711(4) 0.7238(3) -0.04553(17) 0.0185(5) Uani 1 1 d . . . . .
O008 O 0.43892(5) 1.1850(3) 0.35190(17) 0.0231(5) Uani 1 1 d . . . . .
C009 C 0.16140(6) 0.6086(4) 0.1483(2) 0.0121(6) Uani 1 1 d . . . . .
C00A C 0.05840(7) 0.1970(4) 0.1978(2) 0.0157(6) Uani 1 1 d . . . . .
H00A H 0.066115 0.131990 0.258943 0.019 Uiso 1 1 calc R U . . .
C00B C 0.08813(7) 0.7547(4) 0.1129(2) 0.0139(6) Uani 1 1 d . . . . .
H00B H 0.073557 0.807843 0.156599 0.017 Uiso 1 1 calc R U . . .
C00C C 0.14124(6) 0.7273(4) 0.0744(2) 0.0122(6) Uani 1 1 d . . . . .
C00D C 0.24320(6) 0.1951(4) 0.3033(2) 0.0124(6) Uani 1 1 d . . . . .
H00D H 0.239640 0.119896 0.240993 0.015 Uiso 1 1 calc R U . . .
C00E C 0.07844(6) 0.6255(5) 0.0222(2) 0.0147(6) Uani 1 1 d . . . . .
C00F C 0.13152(6) 0.6077(4) -0.0211(2) 0.0126(6) Uani 1 1 d . . . . .
H00F H 0.145974 0.563246 -0.068021 0.015 Uiso 1 1 calc R U . . .
C00G C 0.35503(7) 0.9905(5) 0.3057(2) 0.0161(7) Uani 1 1 d . . . . .
C00H C 0.02096(6) 0.2284(5) 0.0604(2) 0.0146(6) Uani 1 1 d . . . . .
H00H H 0.003189 0.185014 0.027912 0.018 Uiso 1 1 calc R U . . .
C00I C 0.27977(6) 0.3430(4) 0.4292(2) 0.0129(6) Uani 1 1 d . . . . .
C00J C 0.46733(7) 0.6428(5) 0.5801(2) 0.0220(7) Uani 1 1 d . . . . .
C00K C 0.21709(6) 0.2667(4) 0.3617(2) 0.0127(6) Uani 1 1 d . . . . .
C00L C 0.39268(7) 1.1253(5) 0.4326(2) 0.0170(7) Uani 1 1 d . . . . .
H00L H 0.396828 1.199571 0.494928 0.020 Uiso 1 1 calc R U . . .
C00M C 0.25382(7) 0.4138(4) 0.4892(2) 0.0140(6) Uani 1 1 d . . . . .
H00M H 0.257477 0.486888 0.552225 0.017 Uiso 1 1 calc R U . . .
C00N C 0.10395(7) 0.5614(4) -0.0429(2) 0.0146(6) Uani 1 1 d . . . . .
H00N H 0.099946 0.482556 -0.103620 0.017 Uiso 1 1 calc R U . . .
C00O C 0.11567(6) 0.7992(4) 0.1359(2) 0.0126(6) Uani 1 1 d . . . . .
H00O H 0.119554 0.881946 0.195062 0.015 Uiso 1 1 calc R U . . .
C00P C 0.17479(6) 0.3013(5) 0.2278(2) 0.0148(6) Uani 1 1 d . . . . .
H00P H 0.171304 0.165849 0.234741 0.018 Uiso 1 1 calc R U . . .
C00Q C 0.33486(6) 0.8267(5) 0.3384(2) 0.0148(6) Uani 1 1 d . . . . .
C00R C 0.14380(7) 1.0186(5) -0.0318(2) 0.0181(7) Uani 1 1 d . . . . .
H00C H 0.139641 0.950917 -0.099063 0.027 Uiso 1 1 calc R U . . .
H00E H 0.156070 1.132260 -0.044879 0.027 Uiso 1 1 calc R U . . .
H00G H 0.125459 1.060907 -0.000998 0.027 Uiso 1 1 calc R U . . .
C00S C 0.29919(7) 0.5146(5) 0.3996(2) 0.0133(6) Uani 1 1 d . . . . .
C00T C 0.03221(6) 0.1371(4) 0.1502(2) 0.0135(6) Uani 1 1 d . . . . .
C00U C 0.06227(7) 0.4487(4) 0.0649(2) 0.0125(6) Uani 1 1 d . . . . .
C00V C 0.15717(6) 0.4113(4) 0.1599(2) 0.0129(6) Uani 1 1 d . . . . .
H00V H 0.141841 0.349513 0.120474 0.016 Uiso 1 1 calc R U . . .
C00W C 0.22608(7) 0.3811(4) 0.4599(2) 0.0139(6) Uani 1 1 d . . . . .
H00W H 0.211226 0.432403 0.502960 0.017 Uiso 1 1 calc R U . . .
C00X C 0.19765(6) 0.3879(5) 0.2862(2) 0.0127(6) Uani 1 1 d . . . . .
C00Y C 0.18423(6) 0.6962(5) 0.2062(2) 0.0152(6) Uani 1 1 d . . . . .
H00Y H 0.187546 0.831890 0.199547 0.018 Uiso 1 1 calc R U . . .
C00Z C 0.31028(6) 0.7744(5) 0.2773(2) 0.0143(6) Uani 1 1 d . . . . .
H00Z H 0.305585 0.844644 0.214085 0.017 Uiso 1 1 calc R U . . .
C010 C 0.27056(7) 0.2284(4) 0.3316(2) 0.0134(6) Uani 1 1 d . . . . .
H010 H 0.285358 0.177386 0.288219 0.016 Uiso 1 1 calc R U . . .
C011 C 0.03600(6) 0.3849(5) 0.0181(2) 0.0135(6) Uani 1 1 d . . . . .
H011 H 0.028300 0.449103 -0.043350 0.016 Uiso 1 1 calc R U . . .
C012 C 0.20224(7) 0.5850(4) 0.2741(2) 0.0146(6) Uani 1 1 d . . . . .
H012 H 0.217856 0.645956 0.312411 0.018 Uiso 1 1 calc R U . . .
C013 C 0.29254(7) 0.6213(4) 0.3073(2) 0.0138(6) Uani 1 1 d . . . . .
H013 H 0.275797 0.588871 0.264881 0.017 Uiso 1 1 calc R U . . .
C014 C 0.38049(7) 0.9082(5) 0.2466(2) 0.0174(7) Uani 1 1 d . . . . .
H014 H 0.376439 0.836973 0.183215 0.021 Uiso 1 1 calc R U . . .
C015 C 0.34104(7) 0.7207(5) 0.4315(2) 0.0166(7) Uani 1 1 d . . . . .
H015 H 0.357589 0.754094 0.474756 0.020 Uiso 1 1 calc R U . . .
C016 C 0.28566(7) 0.0473(4) 0.5330(3) 0.0190(7) Uani 1 1 d . . . . .
H01A H 0.280258 -0.032825 0.471126 0.028 Uiso 1 1 calc R U . . .
H01B H 0.268229 0.076055 0.573462 0.028 Uiso 1 1 calc R U . . .
H01C H 0.299779 -0.023179 0.578416 0.028 Uiso 1 1 calc R U . . .
C017 C 0.07301(7) 0.3522(5) 0.1547(2) 0.0159(6) Uani 1 1 d . . . . .
H017 H 0.090843 0.394066 0.187319 0.019 Uiso 1 1 calc R U . . .
C018 C 0.36512(7) 1.1087(5) 0.4011(2) 0.0158(6) Uani 1 1 d . . . . .
H018 H 0.350808 1.174841 0.440549 0.019 Uiso 1 1 calc R U . . .
C019 C 0.32323(7) 0.5666(4) 0.4617(2) 0.0152(7) Uani 1 1 d . . . . .
H019 H 0.327699 0.497116 0.525326 0.018 Uiso 1 1 calc R U . . .
C01A C 0.06687(7) 0.8967(5) -0.0956(3) 0.0205(7) Uani 1 1 d . . . . .
H01D H 0.083815 0.866994 -0.138487 0.031 Uiso 1 1 calc R U . . .
H01E H 0.072337 0.992946 -0.041184 0.031 Uiso 1 1 calc R U . . .
H01F H 0.051172 0.949095 -0.141583 0.031 Uiso 1 1 calc R U . . .
C01B C 0.44329(7) 0.5760(5) 0.5229(3) 0.0240(8) Uani 1 1 d . . . . .
H01G H 0.437847 0.443026 0.526505 0.029 Uiso 1 1 calc R U . . .
C01C C 0.21240(7) -0.0304(5) 0.4624(2) 0.0157(7) Uani 1 1 d . . . . .
H01H H 0.199408 -0.141532 0.472485 0.023 Uiso 1 1 calc R U . . .
H01I H 0.216460 0.032720 0.531091 0.023 Uiso 1 1 calc R U . . .
H01J H 0.230717 -0.075547 0.432611 0.023 Uiso 1 1 calc R U . . .
C01D C 0.42716(7) 0.7039(5) 0.4601(3) 0.0220(7) Uani 1 1 d . . . . .
H01K H 0.410459 0.657330 0.421766 0.026 Uiso 1 1 calc R U . . .
C01E C 0.43474(7) 0.8981(5) 0.4518(2) 0.0182(7) Uani 1 1 d . . . . .
C01F C 0.41813(7) 1.0348(5) 0.3769(3) 0.0190(7) Uani 1 1 d . . . . .
C01G C 0.35144(7) 1.2818(5) 0.1979(3) 0.0214(7) Uani 1 1 d . . . . .
H01L H 0.370322 1.247516 0.168547 0.032 Uiso 1 1 calc R U . . .
H01M H 0.354473 1.371216 0.257910 0.032 Uiso 1 1 calc R U . . .
H01N H 0.339244 1.344787 0.142811 0.032 Uiso 1 1 calc R U . . .
C01H C 0.47518(7) 0.8374(6) 0.5767(3) 0.0268(8) Uani 1 1 d . . . . .
H01O H 0.491587 0.883313 0.617025 0.032 Uiso 1 1 calc R U . . .
C01I C 0.40800(7) 0.9295(5) 0.2778(2) 0.0177(7) Uani 1 1 d . . . . .
H01P H 0.422478 0.874156 0.234516 0.021 Uiso 1 1 calc R U . . .
C01J C 0.45873(8) 0.9637(5) 0.5138(3) 0.0250(8) Uani 1 1 d . . . . .
H01Q H 0.463777 1.097587 0.512532 0.030 Uiso 1 1 calc R U . . .
C01K C 0.42967(7) 1.3202(5) 0.2735(3) 0.0263(8) Uani 1 1 d . . . . .
H01R H 0.427125 1.253798 0.204908 0.040 Uiso 1 1 calc R U . . .
H01S H 0.444369 1.422700 0.267457 0.040 Uiso 1 1 calc R U . . .
H01T H 0.411098 1.378038 0.293617 0.040 Uiso 1 1 calc R U . . .


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
Br01 C00T 1.895(3) . ?
Br02 C00J 1.886(3) . ?
O003 C00C 1.451(3) . ?
O003 C00R 1.422(4) . ?
O004 C01G 1.426(4) . ?
O004 C00G 1.455(4) . ?
O005 C01C 1.421(4) . ?
O005 C00K 1.450(4) . ?
O006 C016 1.423(4) . ?
O006 C00I 1.451(3) . ?
O007 C01A 1.424(4) . ?
O007 C00E 1.448(4) . ?
O008 C01K 1.413(4) . ?
O008 C01F 1.447(4) . ?
C009 C00V 1.380(4) . ?
C009 C00Y 1.396(4) . ?
C009 C00C 1.530(4) . ?
C00A C017 1.379(4) . ?
C00A C00T 1.390(4) . ?
C00A H00A 0.9500 . ?
C00B C00O 1.324(4) . ?
C00B C00E 1.504(4) . ?
C00B H00B 0.9500 . ?
C00C C00O 1.507(4) . ?
C00C C00F 1.513(4) . ?
C00D C010 1.316(4) . ?
C00D C00K 1.505(4) . ?
C00D H00D 0.9500 . ?
C00E C00N 1.513(4) . ?
C00E C00U 1.530(4) . ?
C00F C00N 1.326(4) . ?
C00F H00F 0.9500 . ?
C00G C014 1.512(4) . ?
C00G C00Q 1.522(4) . ?
C00G C018 1.511(4) . ?
C00H C00T 1.380(4) . ?
C00H C011 1.393(4) . ?
C00H H00H 0.9500 . ?
C00I C010 1.509(4) . ?
C00I C00M 1.508(4) . ?
C00I C00S 1.531(4) . ?
C00J C01B 1.379(5) . ?
C00J C01H 1.387(5) . ?
C00K C00W 1.512(4) . ?
C00K C00X 1.532(4) . ?
C00L C018 1.320(4) . ?
C00L C01F 1.513(4) . ?
C00L H00L 0.9500 . ?
C00M C00W 1.334(4) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P C00V 1.384(4) . ?
C00P C00X 1.398(4) . ?
C00P H00P 0.9500 . ?
C00Q C00Z 1.394(4) . ?
C00Q C015 1.402(4) . ?
C00R H00C 0.9800 . ?
C00R H00E 0.9800 . ?
C00R H00G 0.9800 . ?
C00S C019 1.381(4) . ?
C00S C013 1.401(4) . ?
C00U C017 1.389(4) . ?
C00U C011 1.398(4) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X C012 1.381(4) . ?
C00Y C012 1.399(4) . ?
C00Y H00Y 0.9500 . ?
C00Z C013 1.390(4) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 C01I 1.320(4) . ?
C014 H014 0.9500 . ?
C015 C019 1.397(4) . ?
C015 H015 0.9500 . ?
C016 H01A 0.9800 . ?
C016 H01B 0.9800 . ?
C016 H01C 0.9800 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01D 0.9800 . ?
C01A H01E 0.9800 . ?
C01A H01F 0.9800 . ?
C01B C01D 1.382(5) . ?
C01B H01G 0.9500 . ?
C01C H01H 0.9800 . ?
C01C H01I 0.9800 . ?
C01C H01J 0.9800 . ?
C01D C01E 1.386(5) . ?
C01D H01K 0.9500 . ?
C01E C01J 1.406(5) . ?
C01E C01F 1.521(5) . ?
C01F C01I 1.504(4) . ?
C01G H01L 0.9800 . ?
C01G H01M 0.9800 . ?
C01G H01N 0.9800 . ?
C01H C01J 1.385(5) . ?
C01H H01O 0.9500 . ?
C01I H01P 0.9500 . ?
C01J H01Q 0.9500 . ?
C01K H01R 0.9800 . ?
C01K H01S 0.9800 . ?
C01K H01T 0.9800 . ?

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
C00C O003 C00R 114.3(2) . . ?
C01G O004 C00G 114.4(2) . . ?
C01C O005 C00K 114.7(2) . . ?
C016 O006 C00I 115.3(2) . . ?
C01A O007 C00E 115.8(2) . . ?
C01K O008 C01F 115.8(2) . . ?
C00V C009 C00Y 118.4(3) . . ?
C00V C009 C00C 120.4(3) . . ?
C00Y C009 C00C 121.3(3) . . ?
C017 C00A C00T 119.0(3) . . ?
C017 C00A H00A 120.5 . . ?
C00T C00A H00A 120.5 . . ?
C00O C00B C00E 124.2(3) . . ?
C00O C00B H00B 117.9 . . ?
C00E C00B H00B 117.9 . . ?
O003 C00C C00O 109.9(2) . . ?
O003 C00C C009 105.4(2) . . ?
C00O C00C C009 109.3(2) . . ?
O003 C00C C00F 109.8(2) . . ?
C00O C00C C00F 111.7(2) . . ?
C009 C00C C00F 110.6(2) . . ?
C010 C00D C00K 125.3(3) . . ?
C010 C00D H00D 117.4 . . ?
C00K C00D H00D 117.4 . . ?
O007 C00E C00B 110.6(2) . . ?
O007 C00E C00N 109.8(2) . . ?
C00B C00E C00N 111.5(2) . . ?
O007 C00E C00U 104.6(2) . . ?
C00B C00E C00U 109.9(2) . . ?
C00N C00E C00U 110.4(2) . . ?
C00N C00F C00C 123.6(3) . . ?
C00N C00F H00F 118.2 . . ?
C00C C00F H00F 118.2 . . ?
O004 C00G C014 109.4(2) . . ?
O004 C00G C00Q 104.7(2) . . ?
C014 C00G C00Q 109.8(3) . . ?
O004 C00G C018 110.1(3) . . ?
C014 C00G C018 111.6(3) . . ?
C00Q C00G C018 111.1(2) . . ?
C00T C00H C011 119.1(3) . . ?
C00T C00H H00H 120.5 . . ?
C011 C00H H00H 120.5 . . ?
O006 C00I C010 109.8(2) . . ?
O006 C00I C00M 110.0(2) . . ?
C010 C00I C00M 111.6(2) . . ?
O006 C00I C00S 104.1(2) . . ?
C010 C00I C00S 110.9(2) . . ?
C00M C00I C00S 110.2(2) . . ?
C01B C00J C01H 120.7(3) . . ?
C01B C00J Br02 119.8(3) . . ?
C01H C00J Br02 119.6(2) . . ?
O005 C00K C00D 110.4(2) . . ?
O005 C00K C00W 109.7(2) . . ?
C00D C00K C00W 111.4(2) . . ?
O005 C00K C00X 104.3(2) . . ?
C00D C00K C00X 109.5(2) . . ?
C00W C00K C00X 111.3(2) . . ?
C018 C00L C01F 124.8(3) . . ?
C018 C00L H00L 117.6 . . ?
C01F C00L H00L 117.6 . . ?
C00W C00M C00I 124.6(3) . . ?
C00W C00M H00M 117.7 . . ?
C00I C00M H00M 117.7 . . ?
C00F C00N C00E 124.5(3) . . ?
C00F C00N H00N 117.8 . . ?
C00E C00N H00N 117.8 . . ?
C00B C00O C00C 124.3(3) . . ?
C00B C00O H00O 117.8 . . ?
C00C C00O H00O 117.8 . . ?
C00V C00P C00X 120.6(3) . . ?
C00V C00P H00P 119.7 . . ?
C00X C00P H00P 119.7 . . ?
C00Z C00Q C015 117.9(3) . . ?
C00Z C00Q C00G 122.1(3) . . ?
C015 C00Q C00G 120.0(3) . . ?
O003 C00R H00C 109.5 . . ?
O003 C00R H00E 109.5 . . ?
H00C C00R H00E 109.5 . . ?
O003 C00R H00G 109.5 . . ?
H00C C00R H00G 109.5 . . ?
H00E C00R H00G 109.5 . . ?
C019 C00S C013 119.0(3) . . ?
C019 C00S C00I 121.6(3) . . ?
C013 C00S C00I 119.4(3) . . ?
C00H C00T C00A 121.1(3) . . ?
C00H C00T Br01 120.0(2) . . ?
C00A C00T Br01 118.9(2) . . ?
C017 C00U C011 118.3(3) . . ?
C017 C00U C00E 120.1(3) . . ?
C011 C00U C00E 121.6(3) . . ?
C00P C00V C009 121.4(3) . . ?
C00P C00V H00V 119.3 . . ?
C009 C00V H00V 119.3 . . ?
C00M C00W C00K 123.4(3) . . ?
C00M C00W H00W 118.3 . . ?
C00K C00W H00W 118.3 . . ?
C00P C00X C012 118.4(3) . . ?
C00P C00X C00K 120.6(3) . . ?
C012 C00X C00K 121.0(3) . . ?
C012 C00Y C009 120.3(3) . . ?
C012 C00Y H00Y 119.9 . . ?
C009 C00Y H00Y 119.9 . . ?
C00Q C00Z C013 121.1(3) . . ?
C00Q C00Z H00Z 119.4 . . ?
C013 C00Z H00Z 119.4 . . ?
C00D C010 C00I 123.7(3) . . ?
C00D C010 H010 118.2 . . ?
C00I C010 H010 118.2 . . ?
C00U C011 C00H 120.9(3) . . ?
C00U C011 H011 119.6 . . ?
C00H C011 H011 119.6 . . ?
C00Y C012 C00X 121.0(3) . . ?
C00Y C012 H012 119.5 . . ?
C00X C012 H012 119.5 . . ?
C00S C013 C00Z 120.4(3) . . ?
C00S C013 H013 119.8 . . ?
C00Z C013 H013 119.8 . . ?
C01I C014 C00G 123.9(3) . . ?
C01I C014 H014 118.0 . . ?
C00G C014 H014 118.0 . . ?
C00Q C015 C019 121.0(3) . . ?
C00Q C015 H015 119.5 . . ?
C019 C015 H015 119.5 . . ?
O006 C016 H01A 109.5 . . ?
O006 C016 H01B 109.5 . . ?
H01A C016 H01B 109.5 . . ?
O006 C016 H01C 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C00A C017 C00U 121.6(3) . . ?
C00A C017 H017 119.2 . . ?
C00U C017 H017 119.2 . . ?
C00L C018 C00G 123.7(3) . . ?
C00L C018 H018 118.1 . . ?
C00G C018 H018 118.1 . . ?
C00S C019 C015 120.5(3) . . ?
C00S C019 H019 119.8 . . ?
C015 C019 H019 119.8 . . ?
O007 C01A H01D 109.5 . . ?
O007 C01A H01E 109.5 . . ?
H01D C01A H01E 109.5 . . ?
O007 C01A H01F 109.5 . . ?
H01D C01A H01F 109.5 . . ?
H01E C01A H01F 109.5 . . ?
C00J C01B C01D 119.6(3) . . ?
C00J C01B H01G 120.2 . . ?
C01D C01B H01G 120.2 . . ?
O005 C01C H01H 109.5 . . ?
O005 C01C H01I 109.5 . . ?
H01H C01C H01I 109.5 . . ?
O005 C01C H01J 109.5 . . ?
H01H C01C H01J 109.5 . . ?
H01I C01C H01J 109.5 . . ?
C01E C01D C01B 121.7(3) . . ?
C01E C01D H01K 119.2 . . ?
C01B C01D H01K 119.2 . . ?
C01D C01E C01J 117.5(3) . . ?
C01D C01E C01F 121.4(3) . . ?
C01J C01E C01F 121.1(3) . . ?
O008 C01F C00L 109.2(3) . . ?
O008 C01F C01I 110.8(2) . . ?
C00L C01F C01I 110.9(3) . . ?
O008 C01F C01E 104.7(2) . . ?
C00L C01F C01E 110.4(3) . . ?
C01I C01F C01E 110.7(3) . . ?
O004 C01G H01L 109.5 . . ?
O004 C01G H01M 109.5 . . ?
H01L C01G H01M 109.5 . . ?
O004 C01G H01N 109.5 . . ?
H01L C01G H01N 109.5 . . ?
H01M C01G H01N 109.5 . . ?
C01J C01H C00J 119.0(3) . . ?
C01J C01H H01O 120.5 . . ?
C00J C01H H01O 120.5 . . ?
C014 C01I C01F 124.8(3) . . ?
C014 C01I H01P 117.6 . . ?
C01F C01I H01P 117.6 . . ?
C01H C01J C01E 121.4(3) . . ?
C01H C01J H01Q 119.3 . . ?
C01E C01J H01Q 119.3 . . ?
O008 C01K H01R 109.5 . . ?
O008 C01K H01S 109.5 . . ?
H01R C01K H01S 109.5 . . ?
O008 C01K H01T 109.5 . . ?
H01R C01K H01T 109.5 . . ?
H01S C01K H01T 109.5 . . ?

