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

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

data_'DBHeptTh'
_database_code_depnum_ccdc_archive 'CCDC 2012097'
loop_
_audit_author_name
_audit_author_address
'Victor Blanco'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9.75 H7.75'
_chemical_formula_weight         124.91

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

_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+1/2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x-1/2, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z-1/2'

_cell_length_a                   20.1550(15)
_cell_length_b                   4.7512(4)
_cell_length_c                   26.999(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2585.4(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.5225
_cell_measurement_theta_max      26.338

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             1060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.9143
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
Final wR2(int)= 0.0509. The ratio of minimum to maximun
transmission is 0.9143.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12788
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.522
_diffrn_reflns_theta_max         26.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1349
_reflns_number_gt                1197
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.37A'
_computing_structure_solution    'SIR2014 (Giacovazzo, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'USCF Chimera 1.13 and OLEX2'
_computing_publication_material  'WinGX CIF routines'
_refine_special_details          
;
Initially the space group was determined as P2/c in a moclinic system.
However the ADDSYM tool in PLATON suggested a Cmca symmetry in a 
orthorrombic system with 100% of confidence. Therefore, the structure
was solved again in the Cmca group using the SIR2014 software. For this
reason the value of the beta angle in the unit cell was constrained to
90 to fit the requirements of the crystalline group (initially measured
as 90.013.
After refinement, there was some density corresponding to what it seemed
hexane solvent molecules which could not be modelled and were removed
using the SQUEEZE routine in PLATON, which showed an electron density 
removed of 119 electrons/cell which fits with 2 molecules of hexane
per unit cell. These molecules were included in the formula.
The refinement gave a wR2 of 0.104 while the wR2 value obtained in the
refinement using the P2/c group was 0.17.
;
_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+2.0813P] 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         1349
_refine_ls_number_parameters     85
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
C1 C 0.000000 0.2884(3) 0.40210(7) 0.0238(4) Uani 1 2 d S T P . .
C2 C 0.07732(6) 0.3670(2) 0.33031(5) 0.0239(3) Uani 1 1 d . . . . .
C3 C 0.06213(5) 0.2257(2) 0.37452(5) 0.0236(3) Uani 1 1 d . . . . .
C4 C 0.13814(6) 0.3099(3) 0.30721(5) 0.0264(3) Uani 1 1 d . . . . .
H4 H 0.149969 0.411186 0.278187 0.032 Uiso 1 1 calc R U . . .
C5 C 0.10609(6) 0.0224(2) 0.39277(5) 0.0261(3) Uani 1 1 d . . . . .
H5 H 0.095307 -0.076903 0.422232 0.031 Uiso 1 1 calc R U . . .
C6 C 0.06078(6) 0.4479(2) 0.47687(5) 0.0252(3) Uani 1 1 d . . . . .
H6 H 0.102162 0.412545 0.461204 0.030 Uiso 1 1 calc R U . . .
C7 C 0.000000 0.3867(3) 0.44972(7) 0.0243(4) Uani 1 2 d S T P . .
C8 C 0.18140(6) 0.1092(3) 0.32574(5) 0.0277(3) Uani 1 1 d . . . . .
H8 H 0.222034 0.071599 0.309179 0.033 Uiso 1 1 calc R U . . .
C9 C 0.16516(6) -0.0362(3) 0.36847(5) 0.0279(3) Uani 1 1 d . . . . .
H9 H 0.194366 -0.175653 0.381119 0.034 Uiso 1 1 calc R U . . .
C10 C 0.03322(6) 0.5747(2) 0.30744(5) 0.0260(3) Uani 1 1 d . . . . .
H10 H 0.054119 0.726662 0.290709 0.031 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
C1 C7 1.368(3) . ?
C1 C3 1.4871(15) 11 ?
C1 C3 1.4872(15) . ?
C2 C4 1.4019(16) . ?
C2 C3 1.4031(18) . ?
C2 C10 1.4646(17) . ?
C3 C5 1.4004(17) . ?
C4 C8 1.3855(18) . ?
C4 H4 0.9500 . ?
C5 C9 1.3876(17) . ?
C5 H5 0.9500 . ?
C6 C6 1.344(3) 3_566 ?
C6 C7 1.4569(15) . ?
C6 H6 0.9500 . ?
C8 C9 1.384(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C10 1.339(2) 11 ?
C10 H10 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
C7 C1 C3 122.62(8) . 11 ?
C7 C1 C3 122.62(8) . . ?
C3 C1 C3 114.72(15) 11 . ?
C4 C2 C3 118.45(11) . . ?
C4 C2 C10 118.26(12) . . ?
C3 C2 C10 123.28(11) . . ?
C5 C3 C2 119.44(11) . . ?
C5 C3 C1 119.64(13) . . ?
C2 C3 C1 120.92(12) . . ?
C8 C4 C2 121.53(12) . . ?
C8 C4 H4 119.2 . . ?
C2 C4 H4 119.2 . . ?
C9 C5 C3 120.97(13) . . ?
C9 C5 H5 119.5 . . ?
C3 C5 H5 119.5 . . ?
C6 C6 C7 122.76(8) 3_566 . ?
C6 C6 H6 118.6 3_566 . ?
C7 C6 H6 118.6 . . ?
C1 C7 C6 122.75(8) . 11 ?
C1 C7 C6 122.75(8) . . ?
C6 C7 C6 114.47(16) 11 . ?
C9 C8 C4 119.71(11) . . ?
C9 C8 H8 120.1 . . ?
C4 C8 H8 120.1 . . ?
C8 C9 C5 119.81(12) . . ?
C8 C9 H9 120.1 . . ?
C5 C9 H9 120.1 . . ?
C10 C10 C2 127.36(7) 11 . ?
C10 C10 H10 116.3 11 . ?
C2 C10 H10 116.3 . . ?

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
C4 C2 C3 C5 -3.39(17) . . . . ?
C10 C2 C3 C5 177.58(11) . . . . ?
C4 C2 C3 C1 176.78(11) . . . . ?
C10 C2 C3 C1 -2.24(18) . . . . ?
C7 C1 C3 C5 60.4(2) . . . . ?
C3 C1 C3 C5 -117.45(14) 11 . . . ?
C7 C1 C3 C2 -119.80(17) . . . . ?
C3 C1 C3 C2 62.37(18) 11 . . . ?
C3 C2 C4 C8 3.16(18) . . . . ?
C10 C2 C4 C8 -177.76(11) . . . . ?
C2 C3 C5 C9 1.64(18) . . . . ?
C1 C3 C5 C9 -178.53(11) . . . . ?
C3 C1 C7 C6 -2.2(3) 11 . . 11 ?
C3 C1 C7 C6 -179.89(13) . . . 11 ?
C3 C1 C7 C6 179.89(13) 11 . . . ?
C3 C1 C7 C6 2.2(3) . . . . ?
C6 C6 C7 C1 178.01(17) 3_566 . . . ?
C6 C6 C7 C6 0.0(3) 3_566 . . 11 ?
C2 C4 C8 C9 -1.08(19) . . . . ?
C4 C8 C9 C5 -0.78(18) . . . . ?
C3 C5 C9 C8 0.48(19) . . . . ?
C4 C2 C10 C10 146.99(8) . . . 11 ?
C3 C2 C10 C10 -33.98(15) . . . 11 ?

_refine_diff_density_max         0.189
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.038




####################################################################### 
# 
# 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_'2'
_database_code_depnum_ccdc_archive 'CCDC 2012098'
loop_
_audit_author_name
_audit_author_address
'Victor Blanco'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H40 Cl2 O2'
_chemical_formula_weight         851.81

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.9191(6)
_cell_length_b                   14.2474(8)
_cell_length_c                   15.1184(9)
_cell_angle_alpha                87.560(2)
_cell_angle_beta                 70.753(2)
_cell_angle_gamma                71.905(2)
_cell_volume                     2106.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.2315
_cell_measurement_theta_max      28.315

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.202
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.9454
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
Final wR2(int)= 0.0509. The ratio of minimum to maximun
transmission is 0.9454.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54168
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.231
_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10509
_reflns_number_gt                8435
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.37A'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'USCF Chimera 1.13 and OLEX2'
_computing_publication_material  'WinGX CIF routines'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+6.4728P] 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         10509
_refine_ls_number_parameters     571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1951
_refine_ls_wR_factor_gt          0.1845
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_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
C1 C 0.7629(2) 0.50253(17) 0.25145(17) 0.0077(4) Uani 1 1 d . . . . .
C2 C 0.8566(3) 0.44733(18) 0.15661(17) 0.0097(5) Uani 1 1 d . . . . .
C3 C 0.9732(3) 0.36655(19) 0.15210(18) 0.0114(5) Uani 1 1 d . . . . .
C4 C 1.0223(3) 0.3385(2) 0.2317(2) 0.0146(5) Uani 1 1 d . . . . .
H4 H 1.060769 0.269816 0.237582 0.018 Uiso 1 1 calc R U . . .
C5 C 1.0175(3) 0.4018(2) 0.29724(19) 0.0153(5) Uani 1 1 d . . . . .
H5 H 1.051474 0.374377 0.346120 0.018 Uiso 1 1 calc R U . . .
C6 C 0.9641(3) 0.5097(2) 0.29901(18) 0.0129(5) Uani 1 1 d . . . . .
C7 C 0.8500(3) 0.55980(19) 0.27265(17) 0.0105(5) Uani 1 1 d . . . . .
C8 C 1.0364(3) 0.5654(2) 0.3230(2) 0.0213(6) Uani 1 1 d . . . . .
H8 H 1.109033 0.532919 0.345931 0.026 Uiso 1 1 calc R U . . .
C9 C 1.0038(3) 0.6662(3) 0.3140(2) 0.0268(7) Uani 1 1 d . . . . .
H9 H 1.055057 0.702327 0.329033 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8964(3) 0.7141(2) 0.2829(2) 0.0225(6) Uani 1 1 d . . . . .
H10 H 0.875704 0.783012 0.274395 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8176(3) 0.6619(2) 0.26376(19) 0.0159(5) Uani 1 1 d . . . . .
H11 H 0.741724 0.696063 0.244630 0.019 Uiso 1 1 calc R U . . .
C12 C 1.0489(3) 0.3107(2) 0.0664(2) 0.0195(6) Uani 1 1 d . . . . .
H12 H 1.124302 0.253735 0.063415 0.023 Uiso 1 1 calc R U . . .
C13 C 1.0157(3) 0.3371(2) -0.0139(2) 0.0240(7) Uani 1 1 d . . . . .
H13 H 1.067902 0.298429 -0.071360 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9060(3) 0.4203(2) -0.0102(2) 0.0218(6) Uani 1 1 d . . . . .
H14 H 0.885129 0.439885 -0.065731 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8267(3) 0.4750(2) 0.07419(18) 0.0150(5) Uani 1 1 d . . . . .
H15 H 0.751480 0.531718 0.076103 0.018 Uiso 1 1 calc R U . . .
C16 C 0.7201(2) 0.43182(17) 0.32748(17) 0.0070(4) Uani 1 1 d . . . . .
C17 C 0.7059(2) 0.34226(18) 0.30128(17) 0.0076(4) Uani 1 1 d . . . . .
C18 C 0.6834(3) 0.3274(2) 0.21534(18) 0.0118(5) Uani 1 1 d . . . . .
H18 H 0.673267 0.380284 0.175207 0.014 Uiso 1 1 calc R U . . .
C19 C 0.6763(3) 0.2389(2) 0.18990(19) 0.0161(5) Uani 1 1 d . . . . .
H19 H 0.657603 0.231814 0.133900 0.019 Uiso 1 1 calc R U . . .
C20 C 0.6968(3) 0.1571(2) 0.24689(19) 0.0164(5) Uani 1 1 d . . . . .
H20 H 0.698015 0.094441 0.226815 0.020 Uiso 1 1 calc R U . . .
C21 C 0.7145(3) 0.16908(19) 0.33007(18) 0.0116(5) Uani 1 1 d . . . . .
H21 H 0.728960 0.113942 0.367283 0.014 Uiso 1 1 calc R U . . .
C22 C 0.7118(2) 0.26275(17) 0.36312(17) 0.0071(4) Uani 1 1 d . . . . .
C23 C 0.7120(2) 0.27861(17) 0.45422(16) 0.0065(4) Uani 1 1 d . . . . .
C24 C 0.6922(2) 0.37478(17) 0.48712(16) 0.0061(4) Uani 1 1 d . . . . .
C25 C 0.6679(2) 0.39678(18) 0.58462(17) 0.0091(5) Uani 1 1 d . . . . .
H25 H 0.668749 0.345083 0.626447 0.011 Uiso 1 1 calc R U . . .
C26 C 0.6438(3) 0.49051(19) 0.61800(18) 0.0118(5) Uani 1 1 d . . . . .
H26 H 0.626807 0.503887 0.682727 0.014 Uiso 1 1 calc R U . . .
C27 C 0.6441(3) 0.56829(19) 0.55574(19) 0.0124(5) Uani 1 1 d . . . . .
H27 H 0.625770 0.633694 0.579475 0.015 Uiso 1 1 calc R U . . .
C28 C 0.6703(3) 0.55000(18) 0.46242(18) 0.0102(5) Uani 1 1 d . . . . .
H28 H 0.671681 0.602954 0.422120 0.012 Uiso 1 1 calc R U . . .
C29 C 0.6959(2) 0.45291(17) 0.42345(17) 0.0067(4) Uani 1 1 d . . . . .
C30 C 0.7294(2) 0.19616(17) 0.51833(16) 0.0069(4) Uani 1 1 d . . . . .
C31 C 0.8539(2) 0.15969(17) 0.53655(16) 0.0066(4) Uani 1 1 d . . . . .
C32 C 0.9685(2) 0.19174(18) 0.48544(17) 0.0087(4) Uani 1 1 d . . . . .
H32 H 0.958603 0.240684 0.441394 0.010 Uiso 1 1 calc R U . . .
C33 C 1.0913(3) 0.15312(18) 0.49905(17) 0.0101(5) Uani 1 1 d . . . . .
H33 H 1.166184 0.175042 0.464520 0.012 Uiso 1 1 calc R U . . .
C34 C 1.1072(3) 0.08011(18) 0.56484(17) 0.0097(5) Uani 1 1 d . . . . .
H34 H 1.193992 0.051044 0.572075 0.012 Uiso 1 1 calc R U . . .
C35 C 0.9986(2) 0.05147(18) 0.61770(17) 0.0088(4) Uani 1 1 d . . . . .
H35 H 1.011040 0.004196 0.662823 0.011 Uiso 1 1 calc R U . . .
C36 C 0.8667(2) 0.09012(17) 0.60762(16) 0.0063(4) Uani 1 1 d . . . . .
C37 C 0.7530(2) 0.05953(17) 0.66040(16) 0.0069(4) Uani 1 1 d . . . . .
C38 C 0.6414(2) 0.07952(17) 0.62676(16) 0.0071(4) Uani 1 1 d . . . . .
C39 C 0.5408(3) 0.02901(19) 0.65500(18) 0.0111(5) Uani 1 1 d . . . . .
H39 H 0.552449 -0.024196 0.694687 0.013 Uiso 1 1 calc R U . . .
C40 C 0.4296(3) 0.0549(2) 0.62680(19) 0.0158(5) Uani 1 1 d . . . . .
H40 H 0.366258 0.018766 0.645594 0.019 Uiso 1 1 calc R U . . .
C41 C 0.4073(3) 0.1357(2) 0.56930(19) 0.0141(5) Uani 1 1 d . . . . .
H41 H 0.325838 0.156761 0.553777 0.017 Uiso 1 1 calc R U . . .
C42 C 0.5028(3) 0.18266(18) 0.53658(17) 0.0100(5) Uani 1 1 d . . . . .
H42 H 0.487700 0.235964 0.497429 0.012 Uiso 1 1 calc R U . . .
C43 C 0.6253(2) 0.15370(17) 0.55975(16) 0.0069(4) Uani 1 1 d . . . . .
C44 C 0.7514(2) 0.00618(17) 0.75190(16) 0.0071(4) Uani 1 1 d . . . . .
C45 C 0.8228(3) 0.04446(19) 0.80863(17) 0.0094(5) Uani 1 1 d . . . . .
C46 C 0.7860(3) 0.1459(2) 0.83171(18) 0.0126(5) Uani 1 1 d . . . . .
C47 C 0.6727(3) 0.22024(19) 0.81252(18) 0.0146(5) Uani 1 1 d . . . . .
H47 H 0.685008 0.282143 0.793911 0.018 Uiso 1 1 calc R U . . .
C48 C 0.5525(3) 0.20871(19) 0.81888(18) 0.0141(5) Uani 1 1 d . . . . .
H48 H 0.486875 0.263000 0.804576 0.017 Uiso 1 1 calc R U . . .
C49 C 0.5149(3) 0.1186(2) 0.84626(18) 0.0121(5) Uani 1 1 d . . . . .
C50 C 0.6077(3) 0.02231(19) 0.82224(17) 0.0096(5) Uani 1 1 d . . . . .
C51 C 0.3787(3) 0.1300(2) 0.90157(19) 0.0193(6) Uani 1 1 d . . . . .
H51 H 0.313152 0.194184 0.913872 0.023 Uiso 1 1 calc R U . . .
C52 C 0.3383(3) 0.0496(3) 0.9384(2) 0.0245(7) Uani 1 1 d . . . . .
H52 H 0.245943 0.058772 0.975668 0.029 Uiso 1 1 calc R U . . .
C53 C 0.4328(3) -0.0441(3) 0.9207(2) 0.0216(6) Uani 1 1 d . . . . .
H53 H 0.406411 -0.099027 0.948314 0.026 Uiso 1 1 calc R U . . .
C54 C 0.5665(3) -0.0580(2) 0.86252(18) 0.0143(5) Uani 1 1 d . . . . .
H54 H 0.630635 -0.122702 0.849923 0.017 Uiso 1 1 calc R U . . .
C55 C 0.9233(3) -0.0225(2) 0.83839(18) 0.0143(5) Uani 1 1 d . . . . .
H55 H 0.945356 -0.091543 0.825397 0.017 Uiso 1 1 calc R U . . .
C56 C 0.9910(3) 0.0117(2) 0.8870(2) 0.0204(6) Uani 1 1 d . . . . .
H56 H 1.059493 -0.034247 0.906717 0.024 Uiso 1 1 calc R U . . .
C57 C 0.9593(3) 0.1121(3) 0.9068(2) 0.0246(7) Uani 1 1 d . . . . .
H57 H 1.006734 0.135217 0.939126 0.030 Uiso 1 1 calc R U . . .
C58 C 0.8581(3) 0.1788(2) 0.8791(2) 0.0195(6) Uani 1 1 d . . . . .
H58 H 0.836921 0.247661 0.892295 0.023 Uiso 1 1 calc R U . . .
C59 C 0.3479(4) 0.4011(3) 1.1398(3) 0.0373(9) Uani 1 1 d . . . . .
H59A H 0.247381 0.418951 1.157516 0.045 Uiso 1 1 calc R U . . .
H59B H 0.374764 0.367002 1.192117 0.045 Uiso 1 1 calc R U . . .
O1 O 0.64309(19) 0.57103(14) 0.23888(14) 0.0139(4) Uani 1 1 d . . . . .
H1 H 0.575896 0.577222 0.288117 0.021 Uiso 1 1 calc R U . . .
O2 O 0.8152(2) -0.09836(13) 0.72871(13) 0.0126(4) Uani 1 1 d . . . . .
H2 H 0.870268 -0.108024 0.673464 0.019 Uiso 1 1 calc R U . . .
Cl1 Cl 0.42545(12) 0.32017(7) 1.03823(7) 0.0421(2) Uani 1 1 d . . . . .
Cl2 Cl 0.39477(11) 0.50916(7) 1.12292(6) 0.0382(2) Uani 1 1 d . . . . .


_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
C1 O1 1.434(3) . ?
C1 C2 1.533(3) . ?
C1 C7 1.542(3) . ?
C1 C16 1.547(3) . ?
C2 C15 1.400(3) . ?
C2 C3 1.410(4) . ?
C3 C12 1.403(4) . ?
C3 C4 1.466(4) . ?
C4 C5 1.346(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.463(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.404(4) . ?
C6 C8 1.410(4) . ?
C7 C11 1.399(4) . ?
C8 C9 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C29 1.414(3) . ?
C16 C17 1.420(3) . ?
C17 C18 1.435(3) . ?
C17 C22 1.437(3) . ?
C18 C19 1.366(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.424(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.359(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.433(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.406(3) . ?
C23 C24 1.405(3) . ?
C23 C30 1.497(3) . ?
C24 C25 1.439(3) . ?
C24 C29 1.442(3) . ?
C25 C26 1.363(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.423(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.363(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.435(3) . ?
C28 H28 0.9500 . ?
C30 C43 1.406(3) . ?
C30 C31 1.410(3) . ?
C31 C32 1.435(3) . ?
C31 C36 1.442(3) . ?
C32 C33 1.362(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.420(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.363(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.431(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.422(3) . ?
C37 C38 1.416(3) . ?
C37 C44 1.548(3) . ?
C38 C39 1.436(3) . ?
C38 C43 1.444(3) . ?
C39 C40 1.357(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.421(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.359(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.427(3) . ?
C42 H42 0.9500 . ?
C44 O2 1.437(3) . ?
C44 C50 1.530(3) . ?
C44 C45 1.545(3) . ?
C45 C55 1.398(4) . ?
C45 C46 1.401(4) . ?
C46 C58 1.407(4) . ?
C46 C47 1.460(4) . ?
C47 C48 1.345(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.470(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.406(4) . ?
C49 C51 1.407(4) . ?
C50 C54 1.401(3) . ?
C51 C52 1.383(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.383(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.391(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.385(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.385(5) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 Cl2 1.751(4) . ?
C59 Cl1 1.758(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
O1 H1 0.8400 . ?
O2 H2 0.8400 . ?

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 108.7(2) . . ?
O1 C1 C7 109.64(19) . . ?
C2 C1 C7 102.29(19) . . ?
O1 C1 C16 109.30(19) . . ?
C2 C1 C16 112.51(19) . . ?
C7 C1 C16 114.2(2) . . ?
C15 C2 C3 119.3(2) . . ?
C15 C2 C1 120.8(2) . . ?
C3 C2 C1 119.9(2) . . ?
C12 C3 C2 118.7(3) . . ?
C12 C3 C4 117.6(2) . . ?
C2 C3 C4 123.7(2) . . ?
C5 C4 C3 125.4(2) . . ?
C5 C4 H4 117.3 . . ?
C3 C4 H4 117.3 . . ?
C4 C5 C6 125.1(3) . . ?
C4 C5 H5 117.5 . . ?
C6 C5 H5 117.5 . . ?
C7 C6 C8 118.7(3) . . ?
C7 C6 C5 123.4(2) . . ?
C8 C6 C5 117.9(3) . . ?
C11 C7 C6 119.4(2) . . ?
C11 C7 C1 120.2(2) . . ?
C6 C7 C1 120.4(2) . . ?
C9 C8 C6 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C6 C8 H8 119.3 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C7 120.3(3) . . ?
C10 C11 H11 119.8 . . ?
C7 C11 H11 119.8 . . ?
C13 C12 C3 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C3 C12 H12 119.4 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C2 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
C2 C15 H15 119.7 . . ?
C29 C16 C17 118.3(2) . . ?
C29 C16 C1 121.9(2) . . ?
C17 C16 C1 119.8(2) . . ?
C16 C17 C18 122.8(2) . . ?
C16 C17 C22 119.5(2) . . ?
C18 C17 C22 117.6(2) . . ?
C19 C18 C17 121.5(2) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 120.3(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.7(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C23 C22 C21 121.7(2) . . ?
C23 C22 C17 119.9(2) . . ?
C21 C22 C17 118.4(2) . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 C30 118.9(2) . . ?
C22 C23 C30 121.8(2) . . ?
C23 C24 C25 120.6(2) . . ?
C23 C24 C29 120.3(2) . . ?
C25 C24 C29 119.0(2) . . ?
C26 C25 C24 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 119.9(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 121.8(2) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C16 C29 C28 123.3(2) . . ?
C16 C29 C24 119.4(2) . . ?
C28 C29 C24 117.3(2) . . ?
C43 C30 C31 119.4(2) . . ?
C43 C30 C23 121.5(2) . . ?
C31 C30 C23 119.1(2) . . ?
C30 C31 C32 120.6(2) . . ?
C30 C31 C36 120.1(2) . . ?
C32 C31 C36 119.3(2) . . ?
C33 C32 C31 121.1(2) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.0(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 122.3(2) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C37 C36 C35 123.2(2) . . ?
C37 C36 C31 119.9(2) . . ?
C35 C36 C31 116.8(2) . . ?
C38 C37 C36 118.0(2) . . ?
C38 C37 C44 121.1(2) . . ?
C36 C37 C44 120.9(2) . . ?
C37 C38 C39 123.6(2) . . ?
C37 C38 C43 119.8(2) . . ?
C39 C38 C43 116.6(2) . . ?
C40 C39 C38 122.1(2) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C39 C40 C41 120.4(2) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 119.9(2) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 121.4(2) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C30 C43 C42 121.0(2) . . ?
C30 C43 C38 120.1(2) . . ?
C42 C43 C38 118.9(2) . . ?
O2 C44 C50 107.93(19) . . ?
O2 C44 C45 110.27(19) . . ?
C50 C44 C45 103.04(19) . . ?
O2 C44 C37 108.94(19) . . ?
C50 C44 C37 113.6(2) . . ?
C45 C44 C37 112.82(19) . . ?
C55 C45 C46 119.7(2) . . ?
C55 C45 C44 119.9(2) . . ?
C46 C45 C44 120.3(2) . . ?
C45 C46 C58 118.9(3) . . ?
C45 C46 C47 123.6(2) . . ?
C58 C46 C47 117.5(2) . . ?
C48 C47 C46 125.7(2) . . ?
C48 C47 H47 117.2 . . ?
C46 C47 H47 117.2 . . ?
C47 C48 C49 125.0(2) . . ?
C47 C48 H48 117.5 . . ?
C49 C48 H48 117.5 . . ?
C50 C49 C51 118.5(3) . . ?
C50 C49 C48 123.8(2) . . ?
C51 C49 C48 117.7(2) . . ?
C54 C50 C49 119.3(2) . . ?
C54 C50 C44 120.8(2) . . ?
C49 C50 C44 119.9(2) . . ?
C52 C51 C49 121.2(3) . . ?
C52 C51 H51 119.4 . . ?
C49 C51 H51 119.4 . . ?
C53 C52 C51 119.8(3) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.0(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C50 120.8(3) . . ?
C53 C54 H54 119.6 . . ?
C50 C54 H54 119.6 . . ?
C56 C55 C45 120.2(3) . . ?
C56 C55 H55 119.9 . . ?
C45 C55 H55 119.9 . . ?
C57 C56 C55 120.4(3) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C58 C57 C56 119.6(3) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C46 121.0(3) . . ?
C57 C58 H58 119.5 . . ?
C46 C58 H58 119.5 . . ?
Cl2 C59 Cl1 111.9(2) . . ?
Cl2 C59 H59A 109.2 . . ?
Cl1 C59 H59A 109.2 . . ?
Cl2 C59 H59B 109.2 . . ?
Cl1 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
C1 O1 H1 109.5 . . ?
C44 O2 H2 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
O1 C1 C2 C15 7.2(3) . . . . ?
C7 C1 C2 C15 -108.7(3) . . . . ?
C16 C1 C2 C15 128.3(2) . . . . ?
O1 C1 C2 C3 -171.7(2) . . . . ?
C7 C1 C2 C3 72.4(3) . . . . ?
C16 C1 C2 C3 -50.6(3) . . . . ?
C15 C2 C3 C12 -5.7(4) . . . . ?
C1 C2 C3 C12 173.2(2) . . . . ?
C15 C2 C3 C4 172.8(2) . . . . ?
C1 C2 C3 C4 -8.3(4) . . . . ?
C12 C3 C4 C5 142.7(3) . . . . ?
C2 C3 C4 C5 -35.9(4) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C4 C5 C6 C7 37.2(4) . . . . ?
C4 C5 C6 C8 -138.8(3) . . . . ?
C8 C6 C7 C11 5.0(4) . . . . ?
C5 C6 C7 C11 -171.0(2) . . . . ?
C8 C6 C7 C1 -176.4(2) . . . . ?
C5 C6 C7 C1 7.6(4) . . . . ?
O1 C1 C7 C11 -9.2(3) . . . . ?
C2 C1 C7 C11 106.0(2) . . . . ?
C16 C1 C7 C11 -132.2(2) . . . . ?
O1 C1 C7 C6 172.2(2) . . . . ?
C2 C1 C7 C6 -72.6(3) . . . . ?
C16 C1 C7 C6 49.2(3) . . . . ?
C7 C6 C8 C9 -5.2(4) . . . . ?
C5 C6 C8 C9 171.1(3) . . . . ?
C6 C8 C9 C10 1.5(5) . . . . ?
C8 C9 C10 C11 2.3(5) . . . . ?
C9 C10 C11 C7 -2.3(4) . . . . ?
C6 C7 C11 C10 -1.4(4) . . . . ?
C1 C7 C11 C10 -180.0(2) . . . . ?
C2 C3 C12 C13 3.8(4) . . . . ?
C4 C3 C12 C13 -174.8(3) . . . . ?
C3 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 C15 -2.3(4) . . . . ?
C13 C14 C15 C2 0.3(4) . . . . ?
C3 C2 C15 C14 3.7(4) . . . . ?
C1 C2 C15 C14 -175.2(2) . . . . ?
O1 C1 C16 C29 -91.3(3) . . . . ?
C2 C1 C16 C29 147.9(2) . . . . ?
C7 C1 C16 C29 31.9(3) . . . . ?
O1 C1 C16 C17 89.5(3) . . . . ?
C2 C1 C16 C17 -31.3(3) . . . . ?
C7 C1 C16 C17 -147.3(2) . . . . ?
C29 C16 C17 C18 159.0(2) . . . . ?
C1 C16 C17 C18 -21.8(3) . . . . ?
C29 C16 C17 C22 -20.0(3) . . . . ?
C1 C16 C17 C22 159.2(2) . . . . ?
C16 C17 C18 C19 177.0(3) . . . . ?
C22 C17 C18 C19 -4.0(4) . . . . ?
C17 C18 C19 C20 -2.6(4) . . . . ?
C18 C19 C20 C21 4.4(4) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C20 C21 C22 C23 171.5(3) . . . . ?
C20 C21 C22 C17 -7.2(4) . . . . ?
C16 C17 C22 C23 9.0(3) . . . . ?
C18 C17 C22 C23 -170.0(2) . . . . ?
C16 C17 C22 C21 -172.3(2) . . . . ?
C18 C17 C22 C21 8.7(3) . . . . ?
C21 C22 C23 C24 -172.1(2) . . . . ?
C17 C22 C23 C24 6.5(3) . . . . ?
C21 C22 C23 C30 6.4(4) . . . . ?
C17 C22 C23 C30 -175.0(2) . . . . ?
C22 C23 C24 C25 169.1(2) . . . . ?
C30 C23 C24 C25 -9.5(3) . . . . ?
C22 C23 C24 C29 -11.0(3) . . . . ?
C30 C23 C24 C29 170.5(2) . . . . ?
C23 C24 C25 C26 -177.7(2) . . . . ?
C29 C24 C25 C26 2.4(4) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C25 C26 C27 C28 -1.0(4) . . . . ?
C26 C27 C28 C29 1.2(4) . . . . ?
C17 C16 C29 C28 -162.5(2) . . . . ?
C1 C16 C29 C28 18.4(4) . . . . ?
C17 C16 C29 C24 15.5(3) . . . . ?
C1 C16 C29 C24 -163.7(2) . . . . ?
C27 C28 C29 C16 178.4(2) . . . . ?
C27 C28 C29 C24 0.3(4) . . . . ?
C23 C24 C29 C16 -0.1(3) . . . . ?
C25 C24 C29 C16 179.8(2) . . . . ?
C23 C24 C29 C28 178.0(2) . . . . ?
C25 C24 C29 C28 -2.1(3) . . . . ?
C24 C23 C30 C43 106.7(3) . . . . ?
C22 C23 C30 C43 -71.8(3) . . . . ?
C24 C23 C30 C31 -74.1(3) . . . . ?
C22 C23 C30 C31 107.4(3) . . . . ?
C43 C30 C31 C32 171.3(2) . . . . ?
C23 C30 C31 C32 -8.0(3) . . . . ?
C43 C30 C31 C36 -9.2(3) . . . . ?
C23 C30 C31 C36 171.5(2) . . . . ?
C30 C31 C32 C33 -176.6(2) . . . . ?
C36 C31 C32 C33 4.0(4) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C33 C34 C35 -3.0(4) . . . . ?
C33 C34 C35 C36 2.2(4) . . . . ?
C34 C35 C36 C37 178.4(2) . . . . ?
C34 C35 C36 C31 1.6(4) . . . . ?
C30 C31 C36 C37 -1.0(3) . . . . ?
C32 C31 C36 C37 178.5(2) . . . . ?
C30 C31 C36 C35 175.9(2) . . . . ?
C32 C31 C36 C35 -4.6(3) . . . . ?
C35 C36 C37 C38 -161.9(2) . . . . ?
C31 C36 C37 C38 14.9(3) . . . . ?
C35 C36 C37 C44 18.2(3) . . . . ?
C31 C36 C37 C44 -165.0(2) . . . . ?
C36 C37 C38 C39 160.8(2) . . . . ?
C44 C37 C38 C39 -19.3(4) . . . . ?
C36 C37 C38 C43 -18.7(3) . . . . ?
C44 C37 C38 C43 161.2(2) . . . . ?
C37 C38 C39 C40 175.1(3) . . . . ?
C43 C38 C39 C40 -5.5(4) . . . . ?
C38 C39 C40 C41 -1.5(4) . . . . ?
C39 C40 C41 C42 4.9(4) . . . . ?
C40 C41 C42 C43 -0.9(4) . . . . ?
C31 C30 C43 C42 -174.5(2) . . . . ?
C23 C30 C43 C42 4.8(4) . . . . ?
C31 C30 C43 C38 5.4(3) . . . . ?
C23 C30 C43 C38 -175.3(2) . . . . ?
C41 C42 C43 C30 173.7(2) . . . . ?
C41 C42 C43 C38 -6.2(4) . . . . ?
C37 C38 C43 C30 8.7(3) . . . . ?
C39 C38 C43 C30 -170.8(2) . . . . ?
C37 C38 C43 C42 -171.4(2) . . . . ?
C39 C38 C43 C42 9.2(3) . . . . ?
C38 C37 C44 O2 92.6(3) . . . . ?
C36 C37 C44 O2 -87.5(3) . . . . ?
C38 C37 C44 C50 -27.8(3) . . . . ?
C36 C37 C44 C50 152.1(2) . . . . ?
C38 C37 C44 C45 -144.6(2) . . . . ?
C36 C37 C44 C45 35.3(3) . . . . ?
O2 C44 C45 C55 -6.8(3) . . . . ?
C50 C44 C45 C55 108.2(2) . . . . ?
C37 C44 C45 C55 -128.8(2) . . . . ?
O2 C44 C45 C46 174.2(2) . . . . ?
C50 C44 C45 C46 -70.8(3) . . . . ?
C37 C44 C45 C46 52.2(3) . . . . ?
C55 C45 C46 C58 4.3(4) . . . . ?
C44 C45 C46 C58 -176.7(2) . . . . ?
C55 C45 C46 C47 -173.3(2) . . . . ?
C44 C45 C46 C47 5.8(4) . . . . ?
C45 C46 C47 C48 37.2(4) . . . . ?
C58 C46 C47 C48 -140.4(3) . . . . ?
C46 C47 C48 C49 -0.1(4) . . . . ?
C47 C48 C49 C50 -35.4(4) . . . . ?
C47 C48 C49 C51 143.1(3) . . . . ?
C51 C49 C50 C54 -7.3(4) . . . . ?
C48 C49 C50 C54 171.2(2) . . . . ?
C51 C49 C50 C44 172.0(2) . . . . ?
C48 C49 C50 C44 -9.5(4) . . . . ?
O2 C44 C50 C54 8.8(3) . . . . ?
C45 C44 C50 C54 -107.8(3) . . . . ?
C37 C44 C50 C54 129.8(2) . . . . ?
O2 C44 C50 C49 -170.5(2) . . . . ?
C45 C44 C50 C49 72.9(3) . . . . ?
C37 C44 C50 C49 -49.5(3) . . . . ?
C50 C49 C51 C52 5.3(4) . . . . ?
C48 C49 C51 C52 -173.2(3) . . . . ?
C49 C51 C52 C53 -0.1(4) . . . . ?
C51 C52 C53 C54 -3.0(4) . . . . ?
C52 C53 C54 C50 0.9(4) . . . . ?
C49 C50 C54 C53 4.3(4) . . . . ?
C44 C50 C54 C53 -175.0(2) . . . . ?
C46 C45 C55 C56 -3.0(4) . . . . ?
C44 C45 C55 C56 178.0(2) . . . . ?
C45 C55 C56 C57 0.3(4) . . . . ?
C55 C56 C57 C58 0.9(5) . . . . ?
C56 C57 C58 C46 0.5(5) . . . . ?
C45 C46 C58 C57 -3.1(4) . . . . ?
C47 C46 C58 C57 174.6(3) . . . . ?

_refine_diff_density_max         0.858
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.117



