# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_348_SS187_200K_fertig_a
_database_code_depnum_ccdc_archive 'CCDC 1497040'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2016-09-06 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         'C40 H29 N O2, C H2 Cl2'
_chemical_formula_sum            'C41 H31 Cl2 N O2'
_chemical_formula_weight         640.57

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'
N N 0.0311 0.0180 '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'
Cl Cl 0.3639 0.7018 '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                   9.1392(2)
_cell_length_b                   13.2716(3)
_cell_length_c                   13.7699(3)
_cell_angle_alpha                77.6080(10)
_cell_angle_beta                 76.0260(10)
_cell_angle_gamma                84.9090(10)
_cell_volume                     1581.79(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      72.16

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    2.145
_shelx_estimated_absorpt_T_min   0.639
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6347
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_Photon100
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25545
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.375
_diffrn_reflns_theta_max         72.225
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6207
_reflns_number_gt                5416
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1170P)²+1.3128P] 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         6207
_refine_ls_number_parameters     486
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2253
_refine_ls_wR_factor_gt          0.2179
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_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
O1 O 0.4104(2) 0.87345(15) 0.15470(15) 0.0565(5) Uani 1 1 d . . . . .
O2 O 0.6450(2) 0.76861(14) 0.41691(14) 0.0538(5) Uani 1 1 d . . . . .
N1 N 0.5284(2) 0.82067(13) 0.28595(14) 0.0355(4) Uani 1 1 d . . . . .
C1 C 0.4981(3) 0.81212(18) 0.19227(18) 0.0401(5) Uani 1 1 d . . . . .
C2 C 0.5749(3) 0.72589(17) 0.14604(18) 0.0374(5) Uani 1 1 d . . . . .
C3 C 0.5480(3) 0.71342(19) 0.05420(19) 0.0427(5) Uani 1 1 d . . . . .
H3 H 0.4838 0.7618 0.0210 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6149(3) 0.63017(19) 0.01074(19) 0.0426(5) Uani 1 1 d . . . . .
H4 H 0.5948 0.6226 -0.0518 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7088(3) 0.55891(17) 0.05571(17) 0.0367(5) Uani 1 1 d . . . . .
C6 C 0.7770(3) 0.46814(18) 0.01296(18) 0.0377(5) Uani 1 1 d . . . . .
C7 C 0.7462(3) 0.44871(19) -0.07662(19) 0.0438(5) Uani 1 1 d . . . . .
H7 H 0.6820 0.4960 -0.1109 0.053 Uiso 1 1 calc R U . . .
C8 C 0.8064(3) 0.3633(2) -0.1159(2) 0.0474(6) Uani 1 1 d . . . . .
H8 H 0.7835 0.3527 -0.1765 0.057 Uiso 1 1 calc R U . . .
C9 C 0.9010(3) 0.29179(19) -0.06746(19) 0.0428(5) Uani 1 1 d . . . . .
C10 C 0.9626(3) 0.1998(2) -0.1062(2) 0.0524(6) Uani 1 1 d . . . . .
H10 H 0.9381 0.1876 -0.1658 0.063 Uiso 1 1 calc R U . . .
C11 C 1.0535(3) 0.1316(2) -0.0593(2) 0.0515(6) Uani 1 1 d . . . . .
H11 H 1.0908 0.0713 -0.0854 0.062 Uiso 1 1 calc R U . . .
C12 C 1.0949(3) 0.14849(19) 0.0292(2) 0.0455(6) Uani 1 1 d . . . . .
C13 C 1.1902(3) 0.08005(19) 0.0800(2) 0.0499(6) Uani 1 1 d . . . . .
H13 H 1.2320 0.0204 0.0539 0.060 Uiso 1 1 calc R U . . .
C14 C 1.2254(3) 0.0972(2) 0.1674(2) 0.0542(7) Uani 1 1 d . . . . .
H14 H 1.2900 0.0491 0.2005 0.065 Uiso 1 1 calc R U . . .
C15 C 1.1673(3) 0.1835(2) 0.2071(2) 0.0499(6) Uani 1 1 d . . . . .
H15 H 1.1923 0.1946 0.2669 0.060 Uiso 1 1 calc R U . . .
C16 C 1.0724(3) 0.25404(19) 0.15928(19) 0.0430(5) Uani 1 1 d . . . . .
C17 C 1.0074(3) 0.34348(18) 0.19874(19) 0.0422(5) Uani 1 1 d . . . . .
H17 H 1.0319 0.3552 0.2585 0.051 Uiso 1 1 calc R U . . .
C18 C 0.9116(3) 0.41253(17) 0.15375(18) 0.0370(5) Uani 1 1 d . . . . .
C19 C 0.8435(3) 0.50298(17) 0.19740(18) 0.0378(5) Uani 1 1 d . . . . .
C20 C 0.8749(3) 0.52197(19) 0.2850(2) 0.0446(6) Uani 1 1 d . . . . .
H20 H 0.9452 0.4774 0.3160 0.054 Uiso 1 1 calc R U . . .
C21 C 0.8057(3) 0.60535(19) 0.3294(2) 0.0458(6) Uani 1 1 d . . . . .
H21 H 0.8292 0.6161 0.3899 0.055 Uiso 1 1 calc R U . . .
C22 C 0.7043(3) 0.67134(16) 0.28572(19) 0.0390(5) Uani 1 1 d . . . . .
C23 C 0.6276(3) 0.75551(17) 0.33571(18) 0.0392(5) Uani 1 1 d . . . . .
C24 C 0.6738(3) 0.65678(17) 0.19365(18) 0.0369(5) Uani 1 1 d . . . . .
C25 C 0.7435(2) 0.57170(17) 0.14881(18) 0.0360(5) Uani 1 1 d . . . . .
C26 C 0.8728(2) 0.39874(17) 0.06261(17) 0.0362(5) Uani 1 1 d . . . . .
C27 C 0.9368(3) 0.30933(18) 0.02101(18) 0.0395(5) Uani 1 1 d . . . . .
C28 C 1.0342(3) 0.23820(18) 0.06948(19) 0.0411(5) Uani 1 1 d . . . . .
C31 C 0.4535(3) 0.90484(16) 0.33414(16) 0.0349(5) Uani 1 1 d . . . . .
C32 C 0.5264(3) 0.99725(16) 0.31243(17) 0.0365(5) Uani 1 1 d . . . . .
C33 C 0.4579(3) 1.07414(18) 0.36503(19) 0.0433(5) Uani 1 1 d . . . . .
H33 H 0.5064 1.1375 0.3531 0.052 Uiso 1 1 calc R U . . .
C34 C 0.3210(3) 1.05961(19) 0.43401(19) 0.0466(6) Uani 1 1 d . . . . .
H34 H 0.2771 1.1121 0.4705 0.056 Uiso 1 1 calc R U . . .
C35 C 0.2473(3) 0.9687(2) 0.45026(19) 0.0465(6) Uani 1 1 d . . . . .
H35 H 0.1504 0.9609 0.4953 0.056 Uiso 1 1 calc R U . . .
C36 C 0.3127(3) 0.88835(18) 0.40170(18) 0.0416(5) Uani 1 1 d . . . . .
C37 C 0.6733(3) 1.01693(18) 0.23283(18) 0.0419(5) Uani 1 1 d . . . . .
H37 H 0.7042 0.9517 0.2068 0.050 Uiso 1 1 calc R U . . .
C38 C 0.7994(4) 1.0404(4) 0.2770(3) 0.0774(10) Uani 1 1 d . . . . .
H38A H 0.8929 1.0486 0.2237 0.116 Uiso 1 1 calc R U . . .
H38B H 0.8134 0.9834 0.3329 0.116 Uiso 1 1 calc R U . . .
H38C H 0.7737 1.1044 0.3032 0.116 Uiso 1 1 calc R U . . .
C39 C 0.6518(4) 1.1000(3) 0.1423(2) 0.0656(8) Uani 1 1 d . . . . .
H39A H 0.7451 1.1052 0.0887 0.098 Uiso 1 1 calc R U . . .
H39B H 0.6271 1.1664 0.1639 0.098 Uiso 1 1 calc R U . . .
H39C H 0.5694 1.0821 0.1156 0.098 Uiso 1 1 calc R U . . .
C41A C 0.252(2) 0.7249(18) 0.5255(18) 0.091(3) Uani 0.43(2) 1 d D . P A 1
H41A H 0.2167 0.6552 0.5338 0.136 Uiso 0.43(2) 1 calc R U P A 1
H41B H 0.1917 0.7576 0.5804 0.136 Uiso 0.43(2) 1 calc R U P A 1
H41C H 0.3582 0.7208 0.5284 0.136 Uiso 0.43(2) 1 calc R U P A 1
C40A C 0.234(3) 0.789(6) 0.422(3) 0.0592(8) Uani 0.43(2) 1 d D . P A 1
H40A H 0.2853 0.7497 0.3682 0.071 Uiso 0.43(2) 1 calc R U P A 1
C42A C 0.066(3) 0.801(3) 0.4215(19) 0.102(4) Uani 0.43(2) 1 d D . P A 1
H42A H 0.0310 0.7358 0.4141 0.153 Uiso 0.43(2) 1 calc R U P A 1
H42B H 0.0503 0.8558 0.3642 0.153 Uiso 0.43(2) 1 calc R U P A 1
H42C H 0.0080 0.8189 0.4858 0.153 Uiso 0.43(2) 1 calc R U P A 1
C41B C 0.189(2) 0.7413(13) 0.5383(13) 0.091(3) Uani 0.57(2) 1 d D . P A 2
H41D H 0.1450 0.6739 0.5489 0.136 Uiso 0.57(2) 1 calc R U P A 2
H41E H 0.1145 0.7876 0.5730 0.136 Uiso 0.57(2) 1 calc R U P A 2
H41F H 0.2789 0.7329 0.5663 0.136 Uiso 0.57(2) 1 calc R U P A 2
C40B C 0.232(3) 0.788(5) 0.424(2) 0.0592(8) Uani 0.57(2) 1 d D . P A 2
H40B H 0.2991 0.7367 0.3880 0.071 Uiso 0.57(2) 1 calc R U P A 2
C42B C 0.088(3) 0.810(2) 0.3818(14) 0.102(4) Uani 0.57(2) 1 d D . P A 2
H42D H 0.0277 0.7477 0.4025 0.153 Uiso 0.57(2) 1 calc R U P A 2
H42E H 0.1159 0.8284 0.3070 0.153 Uiso 0.57(2) 1 calc R U P A 2
H42F H 0.0282 0.8666 0.4090 0.153 Uiso 0.57(2) 1 calc R U P A 2
Cl1 Cl 0.5022(9) 0.6303(6) 0.7353(8) 0.069(2) Uani 0.407(3) 1 d G . P B 1
Cl2 Cl 0.6953(7) 0.4804(3) 0.6286(3) 0.1107(15) Uani 0.407(3) 1 d G . P B 1
C51 C 0.567(2) 0.5872(12) 0.6194(8) 0.107(3) Uani 0.407(3) 1 d G . P B 1
H51A H 0.4795 0.5681 0.5975 0.129 Uiso 0.407(3) 1 calc R U P B 1
H51B H 0.6165 0.6445 0.5663 0.129 Uiso 0.407(3) 1 calc R U P B 1
Cl3 Cl 0.5338(10) 0.6424(5) 0.7348(8) 0.068(3) Uani 0.346(3) 1 d G . P C 2
Cl4 Cl 0.7775(7) 0.5249(6) 0.6207(3) 0.131(2) Uani 0.346(3) 1 d G . P C 2
C52 C 0.6005(17) 0.590(2) 0.6243(13) 0.107(3) Uani 0.346(3) 1 d G . P C 2
H52A H 0.5265 0.5415 0.6212 0.129 Uiso 0.346(3) 1 calc R U P C 2
H52B H 0.6085 0.6466 0.5634 0.129 Uiso 0.346(3) 1 calc R U P C 2
Cl5 Cl 0.5466(19) 0.5080(13) 0.5895(13) 0.137(9) Uani 0.135(2) 1 d G . P D 3
Cl6 Cl 0.7998(8) 0.6183(12) 0.6078(7) 0.115(4) Uani 0.135(2) 1 d G . P D 3
C53 C 0.6124(8) 0.610(3) 0.631(4) 0.107(3) Uani 0.135(2) 1 d G . P D 3
H53A H 0.5700 0.6757 0.5981 0.129 Uiso 0.135(2) 1 calc R U P D 3
H53B H 0.5714 0.6014 0.7056 0.129 Uiso 0.135(2) 1 calc R U P D 3
Cl7 Cl 0.592(2) 0.6296(19) 0.719(2) 0.103(8) Uani 0.111(3) 1 d G . P E 4
Cl8 Cl 0.5104(14) 0.5245(14) 0.5735(13) 0.071(4) Uani 0.111(3) 1 d G . P E 4
C54 C 0.6523(18) 0.545(3) 0.633(2) 0.107(3) Uani 0.111(3) 1 d G . P E 4
H54A H 0.6859 0.4784 0.6699 0.129 Uiso 0.111(3) 1 calc R U P E 4
H54B H 0.7401 0.5747 0.5795 0.129 Uiso 0.111(3) 1 calc R U P E 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_
_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 1.215(3) . ?
O2 C23 1.216(3) . ?
N1 C23 1.395(3) . ?
N1 C1 1.412(3) . ?
N1 C31 1.456(3) . ?
C1 C2 1.470(3) . ?
C2 C3 1.391(3) . ?
C2 C24 1.403(3) . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(3) . ?
C4 H4 0.9500 . ?
C5 C25 1.439(3) . ?
C5 C6 1.476(3) . ?
C6 C26 1.400(3) . ?
C6 C7 1.408(3) . ?
C7 C8 1.374(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(4) . ?
C8 H8 0.9500 . ?
C9 C27 1.405(4) . ?
C9 C10 1.451(4) . ?
C10 C11 1.342(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.426(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(4) . ?
C12 C28 1.432(3) . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 C28 1.424(4) . ?
C16 C17 1.433(3) . ?
C17 C18 1.366(3) . ?
C17 H17 0.9500 . ?
C18 C26 1.435(3) . ?
C18 C19 1.478(3) . ?
C19 C20 1.382(3) . ?
C19 C25 1.415(3) . ?
C20 C21 1.407(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(3) . ?
C21 H21 0.9500 . ?
C22 C24 1.417(3) . ?
C22 C23 1.473(3) . ?
C24 C25 1.429(3) . ?
C26 C27 1.444(3) . ?
C27 C28 1.412(4) . ?
C31 C32 1.389(3) . ?
C31 C36 1.397(3) . ?
C32 C33 1.394(3) . ?
C32 C37 1.517(3) . ?
C33 C34 1.377(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(3) . ?
C35 H35 0.9500 . ?
C36 C40A 1.50(8) . ?
C36 C40B 1.52(6) . ?
C37 C38 1.509(4) . ?
C37 C39 1.516(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41A C40A 1.531(14) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C40A C42A 1.534(13) . ?
C40A H40A 1.0000 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C41B C40B 1.531(12) . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C40B C42B 1.542(11) . ?
C40B H40B 1.0000 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
Cl1 C51 1.7602 . ?
Cl2 C51 1.7601 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
Cl3 C52 1.7602 . ?
Cl4 C52 1.7601 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
Cl5 C53 1.7741 . ?
Cl6 C53 1.6746 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
Cl7 C54 1.7601 . ?
Cl8 C54 1.7602 . ?
Cl8 Cl8 2.31(3) 2_666 ?
C54 H54A 0.9900 . ?
C54 H54B 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
C23 N1 C1 125.01(18) . . ?
C23 N1 C31 116.83(18) . . ?
C1 N1 C31 118.14(18) . . ?
O1 C1 N1 120.0(2) . . ?
O1 C1 C2 123.3(2) . . ?
N1 C1 C2 116.7(2) . . ?
C3 C2 C24 120.2(2) . . ?
C3 C2 C1 119.1(2) . . ?
C24 C2 C1 120.7(2) . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 121.8(2) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C25 119.4(2) . . ?
C4 C5 C6 122.8(2) . . ?
C25 C5 C6 117.8(2) . . ?
C26 C6 C7 118.8(2) . . ?
C26 C6 C5 119.8(2) . . ?
C7 C6 C5 121.4(2) . . ?
C8 C7 C6 121.9(2) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 120.7(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C27 119.2(2) . . ?
C8 C9 C10 121.6(2) . . ?
C27 C9 C10 119.3(2) . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 122.8(2) . . ?
C13 C12 C28 118.3(2) . . ?
C11 C12 C28 118.9(2) . . ?
C14 C13 C12 121.5(2) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C28 120.5(2) . . ?
C15 C16 C17 121.8(2) . . ?
C28 C16 C17 117.7(2) . . ?
C18 C17 C16 122.6(2) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C26 120.7(2) . . ?
C17 C18 C19 121.4(2) . . ?
C26 C18 C19 117.9(2) . . ?
C20 C19 C25 119.0(2) . . ?
C20 C19 C18 121.6(2) . . ?
C25 C19 C18 119.4(2) . . ?
C19 C20 C21 121.9(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C24 119.5(2) . . ?
C21 C22 C23 119.6(2) . . ?
C24 C22 C23 120.9(2) . . ?
O2 C23 N1 120.1(2) . . ?
O2 C23 C22 123.5(2) . . ?
N1 C23 C22 116.4(2) . . ?
C2 C24 C22 120.1(2) . . ?
C2 C24 C25 119.7(2) . . ?
C22 C24 C25 120.2(2) . . ?
C19 C25 C24 119.0(2) . . ?
C19 C25 C5 122.3(2) . . ?
C24 C25 C5 118.7(2) . . ?
C6 C26 C18 122.8(2) . . ?
C6 C26 C27 119.3(2) . . ?
C18 C26 C27 117.9(2) . . ?
C9 C27 C28 119.5(2) . . ?
C9 C27 C26 120.1(2) . . ?
C28 C27 C26 120.4(2) . . ?
C27 C28 C16 120.7(2) . . ?
C27 C28 C12 120.3(2) . . ?
C16 C28 C12 119.1(2) . . ?
C32 C31 C36 122.9(2) . . ?
C32 C31 N1 118.52(19) . . ?
C36 C31 N1 118.53(19) . . ?
C31 C32 C33 117.6(2) . . ?
C31 C32 C37 122.31(19) . . ?
C33 C32 C37 120.1(2) . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 121.1(2) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 117.1(2) . . ?
C35 C36 C40A 121(2) . . ?
C31 C36 C40A 122(2) . . ?
C35 C36 C40B 120.1(18) . . ?
C31 C36 C40B 122.8(17) . . ?
C38 C37 C39 111.8(3) . . ?
C38 C37 C32 112.6(2) . . ?
C39 C37 C32 111.3(2) . . ?
C38 C37 H37 106.9 . . ?
C39 C37 H37 106.9 . . ?
C32 C37 H37 106.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40A C41A H41A 109.5 . . ?
C40A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C40A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C36 C40A C41A 109(4) . . ?
C36 C40A C42A 115(5) . . ?
C41A C40A C42A 108.8(17) . . ?
C36 C40A H40A 107.9 . . ?
C41A C40A H40A 107.9 . . ?
C42A C40A H40A 107.9 . . ?
C40A C42A H42A 109.5 . . ?
C40A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C40A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C40B C41B H41D 109.5 . . ?
C40B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C40B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C36 C40B C41B 112(4) . . ?
C36 C40B C42B 108(3) . . ?
C41B C40B C42B 109.4(12) . . ?
C36 C40B H40B 109.0 . . ?
C41B C40B H40B 109.0 . . ?
C42B C40B H40B 109.0 . . ?
C40B C42B H42D 109.5 . . ?
C40B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C40B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
Cl2 C51 Cl1 112.9 . . ?
Cl2 C51 H51A 109.0 . . ?
Cl1 C51 H51A 109.0 . . ?
Cl2 C51 H51B 109.0 . . ?
Cl1 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
Cl4 C52 Cl3 112.9 . . ?
Cl4 C52 H52A 109.0 . . ?
Cl3 C52 H52A 109.0 . . ?
Cl4 C52 H52B 109.0 . . ?
Cl3 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
Cl6 C53 Cl5 116.5 . . ?
Cl6 C53 H53A 108.2 . . ?
Cl5 C53 H53A 108.2 . . ?
Cl6 C53 H53B 108.2 . . ?
Cl5 C53 H53B 108.2 . . ?
H53A C53 H53B 107.3 . . ?
C54 Cl8 Cl8 139.0(18) . 2_666 ?
Cl7 C54 Cl8 112.9 . . ?
Cl7 C54 H54A 109.0 . . ?
Cl8 C54 H54A 109.0 . . ?
Cl7 C54 H54B 109.0 . . ?
Cl8 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?

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
C23 N1 C1 O1 -179.4(2) . . . . ?
C31 N1 C1 O1 -0.7(3) . . . . ?
C23 N1 C1 C2 1.7(3) . . . . ?
C31 N1 C1 C2 -179.61(18) . . . . ?
O1 C1 C2 C3 0.6(4) . . . . ?
N1 C1 C2 C3 179.5(2) . . . . ?
O1 C1 C2 C24 -179.3(2) . . . . ?
N1 C1 C2 C24 -0.4(3) . . . . ?
C24 C2 C3 C4 2.3(4) . . . . ?
C1 C2 C3 C4 -177.6(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C25 -1.9(4) . . . . ?
C3 C4 C5 C6 177.9(2) . . . . ?
C4 C5 C6 C26 179.6(2) . . . . ?
C25 C5 C6 C26 -0.6(3) . . . . ?
C4 C5 C6 C7 -1.2(3) . . . . ?
C25 C5 C6 C7 178.6(2) . . . . ?
C26 C6 C7 C8 0.6(4) . . . . ?
C5 C6 C7 C8 -178.6(2) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C7 C8 C9 C27 -1.4(4) . . . . ?
C7 C8 C9 C10 178.4(2) . . . . ?
C8 C9 C10 C11 179.9(2) . . . . ?
C27 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 C12 -1.2(4) . . . . ?
C10 C11 C12 C13 -179.4(2) . . . . ?
C10 C11 C12 C28 1.8(4) . . . . ?
C11 C12 C13 C14 -178.3(2) . . . . ?
C28 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C14 C15 C16 C28 0.0(4) . . . . ?
C14 C15 C16 C17 178.8(2) . . . . ?
C15 C16 C17 C18 -178.7(2) . . . . ?
C28 C16 C17 C18 0.1(4) . . . . ?
C16 C17 C18 C26 -0.8(4) . . . . ?
C16 C17 C18 C19 178.6(2) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C26 C18 C19 C20 -180.0(2) . . . . ?
C17 C18 C19 C25 -179.2(2) . . . . ?
C26 C18 C19 C25 0.3(3) . . . . ?
C25 C19 C20 C21 2.5(4) . . . . ?
C18 C19 C20 C21 -177.2(2) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C20 C21 C22 C24 -2.1(4) . . . . ?
C20 C21 C22 C23 177.3(2) . . . . ?
C1 N1 C23 O2 -179.3(2) . . . . ?
C31 N1 C23 O2 2.0(3) . . . . ?
C1 N1 C23 C22 -0.6(3) . . . . ?
C31 N1 C23 C22 -179.29(18) . . . . ?
C21 C22 C23 O2 -2.5(4) . . . . ?
C24 C22 C23 O2 176.8(2) . . . . ?
C21 C22 C23 N1 178.8(2) . . . . ?
C24 C22 C23 N1 -1.9(3) . . . . ?
C3 C2 C24 C22 178.2(2) . . . . ?
C1 C2 C24 C22 -1.9(3) . . . . ?
C3 C2 C24 C25 -1.8(3) . . . . ?
C1 C2 C24 C25 178.07(19) . . . . ?
C21 C22 C24 C2 -177.6(2) . . . . ?
C23 C22 C24 C2 3.1(3) . . . . ?
C21 C22 C24 C25 2.4(3) . . . . ?
C23 C22 C24 C25 -176.9(2) . . . . ?
C20 C19 C25 C24 -2.1(3) . . . . ?
C18 C19 C25 C24 177.67(19) . . . . ?
C20 C19 C25 C5 178.1(2) . . . . ?
C18 C19 C25 C5 -2.2(3) . . . . ?
C2 C24 C25 C19 179.66(19) . . . . ?
C22 C24 C25 C19 -0.3(3) . . . . ?
C2 C24 C25 C5 -0.5(3) . . . . ?
C22 C24 C25 C5 179.51(19) . . . . ?
C4 C5 C25 C19 -177.8(2) . . . . ?
C6 C5 C25 C19 2.3(3) . . . . ?
C4 C5 C25 C24 2.3(3) . . . . ?
C6 C5 C25 C24 -177.50(18) . . . . ?
C7 C6 C26 C18 179.5(2) . . . . ?
C5 C6 C26 C18 -1.3(3) . . . . ?
C7 C6 C26 C27 -0.2(3) . . . . ?
C5 C6 C26 C27 178.98(18) . . . . ?
C17 C18 C26 C6 -179.0(2) . . . . ?
C19 C18 C26 C6 1.5(3) . . . . ?
C17 C18 C26 C27 0.7(3) . . . . ?
C19 C18 C26 C27 -178.79(18) . . . . ?
C8 C9 C27 C28 -179.1(2) . . . . ?
C10 C9 C27 C28 1.2(3) . . . . ?
C8 C9 C27 C26 1.7(3) . . . . ?
C10 C9 C27 C26 -178.0(2) . . . . ?
C6 C26 C27 C9 -0.9(3) . . . . ?
C18 C26 C27 C9 179.29(19) . . . . ?
C6 C26 C27 C28 179.9(2) . . . . ?
C18 C26 C27 C28 0.1(3) . . . . ?
C9 C27 C28 C16 -180.0(2) . . . . ?
C26 C27 C28 C16 -0.8(3) . . . . ?
C9 C27 C28 C12 -0.5(3) . . . . ?
C26 C27 C28 C12 178.68(19) . . . . ?
C15 C16 C28 C27 179.6(2) . . . . ?
C17 C16 C28 C27 0.7(3) . . . . ?
C15 C16 C28 C12 0.1(3) . . . . ?
C17 C16 C28 C12 -178.8(2) . . . . ?
C13 C12 C28 C27 -179.8(2) . . . . ?
C11 C12 C28 C27 -1.0(3) . . . . ?
C13 C12 C28 C16 -0.3(3) . . . . ?
C11 C12 C28 C16 178.5(2) . . . . ?
C23 N1 C31 C32 86.8(3) . . . . ?
C1 N1 C31 C32 -92.0(3) . . . . ?
C23 N1 C31 C36 -92.0(3) . . . . ?
C1 N1 C31 C36 89.2(3) . . . . ?
C36 C31 C32 C33 3.3(3) . . . . ?
N1 C31 C32 C33 -175.4(2) . . . . ?
C36 C31 C32 C37 -175.1(2) . . . . ?
N1 C31 C32 C37 6.2(3) . . . . ?
C31 C32 C33 C34 -1.6(4) . . . . ?
C37 C32 C33 C34 176.9(2) . . . . ?
C32 C33 C34 C35 -1.6(4) . . . . ?
C33 C34 C35 C36 3.3(4) . . . . ?
C34 C35 C36 C31 -1.7(4) . . . . ?
C34 C35 C36 C40A 178.2(13) . . . . ?
C34 C35 C36 C40B 177.8(9) . . . . ?
C32 C31 C36 C35 -1.7(4) . . . . ?
N1 C31 C36 C35 177.0(2) . . . . ?
C32 C31 C36 C40A 178.4(13) . . . . ?
N1 C31 C36 C40A -2.9(13) . . . . ?
C32 C31 C36 C40B 178.9(10) . . . . ?
N1 C31 C36 C40B -2.4(10) . . . . ?
C31 C32 C37 C38 -120.8(3) . . . . ?
C33 C32 C37 C38 60.8(3) . . . . ?
C31 C32 C37 C39 112.8(3) . . . . ?
C33 C32 C37 C39 -65.6(3) . . . . ?
C35 C36 C40A C41A -77(3) . . . . ?
C31 C36 C40A C41A 103(3) . . . . ?
C35 C36 C40A C42A 46(3) . . . . ?
C31 C36 C40A C42A -135(3) . . . . ?
C35 C36 C40B C41B -54(2) . . . . ?
C31 C36 C40B C41B 126(2) . . . . ?
C35 C36 C40B C42B 67(3) . . . . ?
C31 C36 C40B C42B -114(2) . . . . ?
Cl8 Cl8 C54 Cl7 156(3) 2_666 . . . ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_DS_SS189_fertig
_database_code_depnum_ccdc_archive 'CCDC 1497041'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2016-09-06 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         'C64 H48 N2 O4, 2 (C7 H8), C H2 Cl2'
_chemical_formula_sum            'C79 H66 Cl2 N2 O4'
_chemical_formula_weight         1178.23

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'

_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                   13.3641(12)
_cell_length_b                   15.7960(14)
_cell_length_c                   14.8901(13)
_cell_angle_alpha                90
_cell_angle_beta                 112.839(2)
_cell_angle_gamma                90
_cell_volume                     2896.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      26.03

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    0.171
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.7068
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48026
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.653
_diffrn_reflns_theta_max         26.145
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5776
_reflns_number_gt                4550
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0708P)²+2.2292P] 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         5776
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
O1 O 0.29852(10) 0.27289(8) 0.24338(9) 0.0249(3) Uani 1 1 d . . . . .
O2 O 0.28767(11) 0.53163(9) 0.10623(11) 0.0319(3) Uani 1 1 d . . . . .
N1 N 0.29226(11) 0.40353(9) 0.17706(10) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.34732(14) 0.33678(11) 0.23871(12) 0.0191(4) Uani 1 1 d . . . . .
C2 C 0.46479(14) 0.34890(11) 0.29515(12) 0.0191(4) Uani 1 1 d . . . . .
C3 C 0.52258(15) 0.28706(11) 0.36009(13) 0.0215(4) Uani 1 1 d . . . . .
H3 H 0.4863 0.2376 0.3679 0.026 Uiso 1 1 calc R U . . .
C4 C 0.63366(15) 0.29641(11) 0.41437(13) 0.0222(4) Uani 1 1 d . . . . .
H4 H 0.6717 0.2530 0.4586 0.027 Uiso 1 1 calc R U . . .
C5 C 0.68964(14) 0.36729(11) 0.40532(12) 0.0197(4) Uani 1 1 d . . . . .
C6 C 0.80674(14) 0.37801(11) 0.46118(12) 0.0199(4) Uani 1 1 d . . . . .
C7 C 0.86917(15) 0.31439(12) 0.52440(13) 0.0225(4) Uani 1 1 d . . . . .
H7 H 0.8344 0.2640 0.5319 0.027 Uiso 1 1 calc R U . . .
C8 C 0.97897(15) 0.32318(12) 0.57553(13) 0.0226(4) Uani 1 1 d . . . . .
H8 H 1.0190 0.2789 0.6172 0.027 Uiso 1 1 calc R U . . .
C9 C 1.03217(15) 0.39702(11) 0.56661(12) 0.0195(4) Uani 1 1 d . . . . .
C10 C 1.14633(14) 0.40771(11) 0.61959(13) 0.0209(4) Uani 1 1 d . . . . .
H10 H 1.1863 0.3633 0.6611 0.025 Uiso 1 1 calc R U . . .
C11 C 1.20020(14) 0.47954(11) 0.61279(12) 0.0196(4) Uani 1 1 d . . . . .
C12 C 1.14138(14) 0.54725(11) 0.54944(12) 0.0191(4) Uani 1 1 d . . . . .
C13 C 0.68238(14) 0.51005(11) 0.33071(12) 0.0195(4) Uani 1 1 d . . . . .
C14 C 0.61979(15) 0.57307(12) 0.26931(13) 0.0238(4) Uani 1 1 d . . . . .
H14 H 0.6531 0.6249 0.2640 0.029 Uiso 1 1 calc R U . . .
C15 C 0.50905(15) 0.56173(12) 0.21537(13) 0.0235(4) Uani 1 1 d . . . . .
H15 H 0.4683 0.6057 0.1736 0.028 Uiso 1 1 calc R U . . .
C16 C 0.45813(14) 0.48799(11) 0.22185(13) 0.0201(4) Uani 1 1 d . . . . .
C17 C 0.34133(14) 0.47834(11) 0.16392(13) 0.0219(4) Uani 1 1 d . . . . .
C18 C 0.51797(14) 0.42326(11) 0.28504(12) 0.0184(4) Uani 1 1 d . . . . .
C19 C 0.63105(14) 0.43361(11) 0.33999(12) 0.0188(4) Uani 1 1 d . . . . .
C20 C 0.97291(14) 0.46253(11) 0.50430(12) 0.0189(4) Uani 1 1 d . . . . .
C21 C 0.17684(13) 0.39413(10) 0.11869(12) 0.0178(4) Uani 1 1 d . . . . .
C22 C 0.14517(14) 0.36861(11) 0.02219(13) 0.0209(4) Uani 1 1 d . . . . .
C23 C 0.03436(15) 0.36552(12) -0.03433(14) 0.0259(4) Uani 1 1 d . . . . .
H23 H 0.0103 0.3470 -0.1001 0.031 Uiso 1 1 calc R U . . .
C24 C -0.04096(15) 0.38870(12) 0.00290(15) 0.0284(4) Uani 1 1 d . . . . .
H24 H -0.1161 0.3887 -0.0377 0.034 Uiso 1 1 calc R U . . .
C25 C -0.00701(15) 0.41198(12) 0.09949(15) 0.0268(4) Uani 1 1 d . . . . .
H25 H -0.0596 0.4266 0.1252 0.032 Uiso 1 1 calc R U . . .
C26 C 0.10257(15) 0.41460(11) 0.16014(14) 0.0223(4) Uani 1 1 d . . . . .
C27A C 0.22621(16) 0.34425(13) -0.02195(14) 0.0269(4) Uani 0.30(2) 1 d . . P A
1
H27A H 0.3009 0.3527 0.0289 0.032 Uiso 0.30(2) 1 calc R U P A 1
C28A C 0.218(2) 0.2581(15) -0.0550(19) 0.0498(17) Uani 0.30(2) 1 d . . P A 1
H28A H 0.2755 0.2465 -0.0785 0.075 Uiso 0.30(2) 1 calc R U P A 1
H28B H 0.1469 0.2493 -0.1081 0.075 Uiso 0.30(2) 1 calc R U P A 1
H28C H 0.2253 0.2199 -0.0009 0.075 Uiso 0.30(2) 1 calc R U P A 1
C29A C 0.210(2) 0.4086(15) -0.1073(19) 0.050(2) Uani 0.30(2) 1 d . . P A 1
H29A H 0.2656 0.3985 -0.1340 0.075 Uiso 0.30(2) 1 calc R U P A 1
H29B H 0.2169 0.4666 -0.0823 0.075 Uiso 0.30(2) 1 calc R U P A 1
H29C H 0.1379 0.4008 -0.1587 0.075 Uiso 0.30(2) 1 calc R U P A 1
C27B C 0.22621(16) 0.34425(13) -0.02195(14) 0.0269(4) Uani 0.70(2) 1 d . . P A
2
H27B H 0.2994 0.3652 0.0224 0.032 Uiso 0.70(2) 1 calc R U P A 2
C28B C 0.2315(9) 0.2456(6) -0.0264(8) 0.0498(17) Uani 0.70(2) 1 d . . P A 2
H28D H 0.2774 0.2292 -0.0613 0.075 Uiso 0.70(2) 1 calc R U P A 2
H28E H 0.1581 0.2230 -0.0607 0.075 Uiso 0.70(2) 1 calc R U P A 2
H28F H 0.2622 0.2227 0.0399 0.075 Uiso 0.70(2) 1 calc R U P A 2
C29B C 0.2010(8) 0.3813(8) -0.1222(7) 0.050(2) Uani 0.70(2) 1 d . . P A 2
H29D H 0.2602 0.3680 -0.1432 0.075 Uiso 0.70(2) 1 calc R U P A 2
H29E H 0.1932 0.4428 -0.1198 0.075 Uiso 0.70(2) 1 calc R U P A 2
H29F H 0.1331 0.3569 -0.1685 0.075 Uiso 0.70(2) 1 calc R U P A 2
C30 C 0.13905(17) 0.44020(13) 0.26614(14) 0.0301(4) Uani 1 1 d . . . . .
H30 H 0.2091 0.4105 0.3032 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1604(2) 0.53524(15) 0.27887(17) 0.0464(6) Uani 1 1 d . . . . .
H31A H 0.1888 0.5494 0.3484 0.070 Uiso 1 1 calc R U . . .
H31B H 0.0925 0.5661 0.2448 0.070 Uiso 1 1 calc R U . . .
H31C H 0.2137 0.5513 0.2516 0.070 Uiso 1 1 calc R U . . .
C32 C 0.0583(2) 0.41422(17) 0.31058(18) 0.0476(6) Uani 1 1 d . . . . .
H32A H 0.0916 0.4216 0.3814 0.071 Uiso 1 1 calc R U . . .
H32B H 0.0382 0.3547 0.2953 0.071 Uiso 1 1 calc R U . . .
H32C H -0.0068 0.4497 0.2836 0.071 Uiso 1 1 calc R U . . .
C40 C 0.8197(2) 0.25698(16) 0.26685(18) 0.0472(6) Uani 1 1 d . . . . .
H40A H 0.8015 0.2151 0.3067 0.071 Uiso 1 1 calc R U . . .
H40B H 0.8609 0.3034 0.3084 0.071 Uiso 1 1 calc R U . . .
H40C H 0.8636 0.2301 0.2352 0.071 Uiso 1 1 calc R U . . .
C41 C 0.7186(2) 0.29066(14) 0.19167(16) 0.0375(5) Uani 1 1 d . . . . .
C42 C 0.71808(19) 0.36556(15) 0.14685(17) 0.0398(5) Uani 1 1 d . . . . .
H42 H 0.7836 0.3969 0.1642 0.048 Uiso 1 1 calc R U . . .
C43 C 0.6210(2) 0.39782(18) 0.07437(18) 0.0486(6) Uani 1 1 d . . . . .
H43 H 0.6228 0.4502 0.0436 0.058 Uiso 1 1 calc R U . . .
C44 C 0.52683(19) 0.35565(17) 0.04869(16) 0.0424(6) Uani 1 1 d . . . . .
H44 H 0.4622 0.3778 0.0004 0.051 Uiso 1 1 calc R U . . .
C45 C 0.5256(2) 0.27779(18) 0.0947(2) 0.0505(7) Uani 1 1 d . . . . .
H45 H 0.4598 0.2469 0.0772 0.061 Uiso 1 1 calc R U . . .
C46 C 0.6199(2) 0.24619(16) 0.16519(18) 0.0438(6) Uani 1 1 d . . . . .
H46 H 0.6181 0.1939 0.1961 0.053 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4139(3) 0.44275(17) 0.4865(3) 0.0607(10) Uani 0.5 1 d . . P B -1
Cl2 Cl 0.6106(3) 0.5395(3) 0.5375(3) 0.0919(15) Uani 0.5 1 d . . P B -1
C51 C 0.4746(4) 0.5372(3) 0.4695(3) 0.0401(11) Uani 0.5 1 d . . P B -1
H51A H 0.4620 0.5430 0.3998 0.048 Uiso 0.5 1 calc R U P B -1
H51B H 0.4397 0.5860 0.4876 0.048 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.218(2) . ?
O2 C17 1.218(2) . ?
N1 C17 1.401(2) . ?
N1 C1 1.404(2) . ?
N1 C21 1.455(2) . ?
C1 C2 1.478(2) . ?
C2 C3 1.381(2) . ?
C2 C18 1.411(2) . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C19 1.437(2) . ?
C5 C6 1.469(2) . ?
C6 C7 1.408(2) . ?
C6 C12 1.409(3) 3_766 ?
C7 C8 1.373(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(3) . ?
C8 H8 0.9500 . ?
C9 C20 1.410(2) . ?
C9 C10 1.430(3) . ?
C10 C11 1.368(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.441(2) . ?
C11 C13 1.474(2) 3_766 ?
C12 C6 1.409(3) 3_766 ?
C12 C20 1.431(3) 3_766 ?
C13 C14 1.390(3) . ?
C13 C19 1.422(3) . ?
C13 C11 1.474(2) 3_766 ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(3) . ?
C15 H15 0.9500 . ?
C16 C18 1.409(2) . ?
C16 C17 1.469(2) . ?
C18 C19 1.421(2) . ?
C20 C20 1.419(4) 3_766 ?
C20 C12 1.431(3) 3_766 ?
C21 C22 1.391(3) . ?
C21 C26 1.395(2) . ?
C22 C23 1.391(3) . ?
C22 C27B 1.518(3) . ?
C22 C27A 1.518(3) . ?
C23 C24 1.374(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 C30 1.515(3) . ?
C27A C28A 1.44(2) . ?
C27A C29A 1.58(3) . ?
C27A H27A 1.0000 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C27B C29B 1.515(10) . ?
C27B C28B 1.563(10) . ?
C27B H27B 1.0000 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30 C32 1.525(3) . ?
C30 C31 1.526(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C40 C41 1.479(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.357(3) . ?
C41 C46 1.409(3) . ?
C42 C43 1.422(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.342(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.411(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
Cl1 C51 1.762(6) . ?
Cl2 C51 1.703(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 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
C17 N1 C1 124.72(14) . . ?
C17 N1 C21 116.60(14) . . ?
C1 N1 C21 118.62(14) . . ?
O1 C1 N1 120.21(16) . . ?
O1 C1 C2 123.31(16) . . ?
N1 C1 C2 116.49(15) . . ?
C3 C2 C18 119.72(16) . . ?
C3 C2 C1 119.26(16) . . ?
C18 C2 C1 121.01(15) . . ?
C2 C3 C4 120.73(17) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.58(17) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C19 118.89(16) . . ?
C4 C5 C6 122.42(16) . . ?
C19 C5 C6 118.68(16) . . ?
C7 C6 C12 118.91(16) . 3_766 ?
C7 C6 C5 121.39(16) . . ?
C12 C6 C5 119.70(16) 3_766 . ?
C8 C7 C6 121.81(17) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 120.32(17) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C20 119.87(17) . . ?
C8 C9 C10 121.25(16) . . ?
C20 C9 C10 118.88(16) . . ?
C11 C10 C9 122.44(16) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 119.67(16) . . ?
C10 C11 C13 121.63(16) . 3_766 ?
C12 C11 C13 118.70(16) . 3_766 ?
C6 C12 C20 119.52(16) 3_766 3_766 ?
C6 C12 C11 121.90(16) 3_766 . ?
C20 C12 C11 118.58(16) 3_766 . ?
C14 C13 C19 118.82(16) . . ?
C14 C13 C11 122.07(16) . 3_766 ?
C19 C13 C11 119.10(16) . 3_766 ?
C13 C14 C15 121.33(17) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 120.89(17) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C18 119.65(16) . . ?
C15 C16 C17 119.34(16) . . ?
C18 C16 C17 120.99(16) . . ?
O2 C17 N1 120.13(16) . . ?
O2 C17 C16 122.89(16) . . ?
N1 C17 C16 116.97(15) . . ?
C16 C18 C2 119.76(16) . . ?
C16 C18 C19 120.13(16) . . ?
C2 C18 C19 120.09(16) . . ?
C18 C19 C13 119.15(16) . . ?
C18 C19 C5 118.95(16) . . ?
C13 C19 C5 121.88(16) . . ?
C9 C20 C20 119.7(2) . 3_766 ?
C9 C20 C12 119.57(16) . 3_766 ?
C20 C20 C12 120.7(2) 3_766 3_766 ?
C22 C21 C26 122.74(16) . . ?
C22 C21 N1 118.28(15) . . ?
C26 C21 N1 118.92(15) . . ?
C21 C22 C23 117.44(16) . . ?
C21 C22 C27B 122.58(16) . . ?
C23 C22 C27B 119.98(17) . . ?
C21 C22 C27A 122.58(16) . . ?
C23 C22 C27A 119.98(17) . . ?
C24 C23 C22 121.40(18) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 119.71(17) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 121.47(17) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 117.16(17) . . ?
C25 C26 C30 121.08(17) . . ?
C21 C26 C30 121.75(17) . . ?
C28A C27A C22 114.5(10) . . ?
C28A C27A C29A 111.5(10) . . ?
C22 C27A C29A 106.8(9) . . ?
C28A C27A H27A 107.9 . . ?
C22 C27A H27A 107.9 . . ?
C29A C27A H27A 107.9 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C29B C27B C22 113.9(4) . . ?
C29B C27B C28B 109.8(4) . . ?
C22 C27B C28B 108.8(4) . . ?
C29B C27B H27B 108.0 . . ?
C22 C27B H27B 108.0 . . ?
C28B C27B H27B 108.0 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C26 C30 C32 112.62(19) . . ?
C26 C30 C31 111.16(17) . . ?
C32 C30 C31 109.90(19) . . ?
C26 C30 H30 107.6 . . ?
C32 C30 H30 107.6 . . ?
C31 C30 H30 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 118.1(2) . . ?
C42 C41 C40 121.0(2) . . ?
C46 C41 C40 120.9(2) . . ?
C41 C42 C43 121.0(2) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 121.1(2) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 118.7(2) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C41 120.7(2) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
Cl2 C51 Cl1 112.1(3) . . ?
Cl2 C51 H51A 109.2 . . ?
Cl1 C51 H51A 109.2 . . ?
Cl2 C51 H51B 109.2 . . ?
Cl1 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?

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
C17 N1 C1 O1 -177.79(16) . . . . ?
C21 N1 C1 O1 -0.7(2) . . . . ?
C17 N1 C1 C2 1.9(2) . . . . ?
C21 N1 C1 C2 178.99(14) . . . . ?
O1 C1 C2 C3 -3.0(3) . . . . ?
N1 C1 C2 C3 177.32(15) . . . . ?
O1 C1 C2 C18 178.27(16) . . . . ?
N1 C1 C2 C18 -1.4(2) . . . . ?
C18 C2 C3 C4 -1.4(3) . . . . ?
C1 C2 C3 C4 179.84(16) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C19 1.5(3) . . . . ?
C3 C4 C5 C6 -179.47(16) . . . . ?
C4 C5 C6 C7 2.6(3) . . . . ?
C19 C5 C6 C7 -178.30(16) . . . . ?
C4 C5 C6 C12 -178.37(16) . . . 3_766 ?
C19 C5 C6 C12 0.7(2) . . . 3_766 ?
C12 C6 C7 C8 -0.2(3) 3_766 . . . ?
C5 C6 C7 C8 178.79(16) . . . . ?
C6 C7 C8 C9 0.6(3) . . . . ?
C7 C8 C9 C20 -0.4(3) . . . . ?
C7 C8 C9 C10 179.64(16) . . . . ?
C8 C9 C10 C11 -179.48(17) . . . . ?
C20 C9 C10 C11 0.6(3) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C9 C10 C11 C13 178.94(15) . . . 3_766 ?
C10 C11 C12 C6 -179.12(16) . . . 3_766 ?
C13 C11 C12 C6 1.2(2) 3_766 . . 3_766 ?
C10 C11 C12 C20 0.5(2) . . . 3_766 ?
C13 C11 C12 C20 -179.13(15) 3_766 . . 3_766 ?
C19 C13 C14 C15 -1.6(3) . . . . ?
C11 C13 C14 C15 179.13(16) 3_766 . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 C18 1.0(3) . . . . ?
C14 C15 C16 C17 179.99(17) . . . . ?
C1 N1 C17 O2 177.43(17) . . . . ?
C21 N1 C17 O2 0.3(2) . . . . ?
C1 N1 C17 C16 -2.2(3) . . . . ?
C21 N1 C17 C16 -179.40(15) . . . . ?
C15 C16 C17 O2 3.5(3) . . . . ?
C18 C16 C17 O2 -177.53(17) . . . . ?
C15 C16 C17 N1 -176.82(16) . . . . ?
C18 C16 C17 N1 2.1(3) . . . . ?
C15 C16 C18 C2 177.16(16) . . . . ?
C17 C16 C18 C2 -1.8(3) . . . . ?
C15 C16 C18 C19 -1.5(3) . . . . ?
C17 C16 C18 C19 179.59(16) . . . . ?
C3 C2 C18 C16 -177.30(16) . . . . ?
C1 C2 C18 C16 1.4(2) . . . . ?
C3 C2 C18 C19 1.3(2) . . . . ?
C1 C2 C18 C19 -179.96(15) . . . . ?
C16 C18 C19 C13 0.4(2) . . . . ?
C2 C18 C19 C13 -178.25(15) . . . . ?
C16 C18 C19 C5 178.77(15) . . . . ?
C2 C18 C19 C5 0.1(2) . . . . ?
C14 C13 C19 C18 1.1(2) . . . . ?
C11 C13 C19 C18 -179.57(15) 3_766 . . . ?
C14 C13 C19 C5 -177.20(16) . . . . ?
C11 C13 C19 C5 2.1(2) 3_766 . . . ?
C4 C5 C19 C18 -1.5(2) . . . . ?
C6 C5 C19 C18 179.39(15) . . . . ?
C4 C5 C19 C13 176.82(16) . . . . ?
C6 C5 C19 C13 -2.3(2) . . . . ?
C8 C9 C20 C20 179.78(19) . . . 3_766 ?
C10 C9 C20 C20 -0.3(3) . . . 3_766 ?
C8 C9 C20 C12 -0.1(2) . . . 3_766 ?
C10 C9 C20 C12 179.85(15) . . . 3_766 ?
C17 N1 C21 C22 79.7(2) . . . . ?
C1 N1 C21 C22 -97.65(19) . . . . ?
C17 N1 C21 C26 -97.46(19) . . . . ?
C1 N1 C21 C26 85.2(2) . . . . ?
C26 C21 C22 C23 1.3(3) . . . . ?
N1 C21 C22 C23 -175.74(15) . . . . ?
C26 C21 C22 C27B -178.42(17) . . . . ?
N1 C21 C22 C27B 4.5(2) . . . . ?
C26 C21 C22 C27A -178.42(17) . . . . ?
N1 C21 C22 C27A 4.5(2) . . . . ?
C21 C22 C23 C24 1.5(3) . . . . ?
C27B C22 C23 C24 -178.74(18) . . . . ?
C27A C22 C23 C24 -178.74(18) . . . . ?
C22 C23 C24 C25 -3.0(3) . . . . ?
C23 C24 C25 C26 1.6(3) . . . . ?
C24 C25 C26 C21 1.1(3) . . . . ?
C24 C25 C26 C30 -179.96(18) . . . . ?
C22 C21 C26 C25 -2.6(3) . . . . ?
N1 C21 C26 C25 174.44(15) . . . . ?
C22 C21 C26 C30 178.49(17) . . . . ?
N1 C21 C26 C30 -4.5(2) . . . . ?
C21 C22 C27A C28A 117.8(12) . . . . ?
C23 C22 C27A C28A -61.9(12) . . . . ?
C21 C22 C27A C29A -118.3(11) . . . . ?
C23 C22 C27A C29A 62.0(11) . . . . ?
C21 C22 C27B C29B -135.6(6) . . . . ?
C23 C22 C27B C29B 44.7(6) . . . . ?
C21 C22 C27B C28B 101.5(5) . . . . ?
C23 C22 C27B C28B -78.2(5) . . . . ?
C25 C26 C30 C32 32.2(3) . . . . ?
C21 C26 C30 C32 -148.90(18) . . . . ?
C25 C26 C30 C31 -91.6(2) . . . . ?
C21 C26 C30 C31 87.3(2) . . . . ?
C46 C41 C42 C43 -0.8(3) . . . . ?
C40 C41 C42 C43 179.8(2) . . . . ?
C41 C42 C43 C44 0.6(4) . . . . ?
C42 C43 C44 C45 -0.4(3) . . . . ?
C43 C44 C45 C46 0.3(3) . . . . ?
C44 C45 C46 C41 -0.5(3) . . . . ?
C42 C41 C46 C45 0.7(3) . . . . ?
C40 C41 C46 C45 -179.9(2) . . . . ?

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.051



