data_cu_20251024_qd_1_0m_sq
_audit_creation_method
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_publ_section_references
;Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_shelx_SHELXL_version_number      '2019/2'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_formula_sum             'C94 H92 Cl2 F4 N8 O2 S5'
_chemical_formula_moiety          ?
_chemical_formula_weight          1672.95
_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                    13.147(6)
_cell_length_b                    15.000(6)
_cell_length_c                    23.840(10)
_cell_angle_alpha                 80.079(16)
_cell_angle_beta                  79.687(11)
_cell_angle_gamma                 69.211(10)
_cell_volume                      4294(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     734
_cell_measurement_theta_min       17.6915
_cell_measurement_theta_max       52.6615
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.294
_exptl_crystal_F_000              1756
_exptl_crystal_size_max           0.100
_exptl_crystal_size_mid           0.100
_exptl_crystal_size_min           0.030
_exptl_absorpt_coefficient_mu     2.321
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.4821
_exptl_absorpt_correction_T_max   0.7516
_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    0.801
_shelx_estimated_absorpt_T_max    0.934
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_special_details            ?
_diffrn_ambient_temperature       150(2)
_diffrn_ambient_environment       N~2~
_diffrn_radiation_type            CuK\a
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_monochromator   'mirror optics'
_diffrn_measurement_ambient_temperature_device_make '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             35809
_diffrn_reflns_av_unetI/netI      0.1380
_diffrn_reflns_av_R_equivalents   0.1787
_diffrn_reflns_theta_min          3.173
_diffrn_reflns_theta_max          59.309
_diffrn_reflns_theta_full         59.309
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_limit_l_max        26
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total              11987
_reflns_number_gt                 4541
_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        ?
_computing_cell_refinement        'SAINT V8.41'
_computing_data_reduction         'SAINT V8.41'
_computing_structure_solution     'SHELXT (G. Sheldrick)'
_computing_structure_refinement   'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0600P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_number_reflns          11987
_refine_ls_number_parameters      1139
_refine_ls_number_restraints      1371
_refine_ls_R_factor_all           0.2599
_refine_ls_R_factor_gt            0.1446
_refine_ls_wR_factor_ref          0.3721
_refine_ls_wR_factor_gt           0.3152
_refine_ls_goodness_of_fit_ref    1.034
_refine_ls_restrained_S_all       8.115
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_diff_density_max          0.995
_refine_diff_density_min          -0.537
_refine_diff_density_rms          0.106
_refine_ls_extinction_method      'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef        0.00010(4)
_refine_ls_extinction_expression  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'

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'
'F'  'F'  0.0727 0.0534 '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'
'S'  'S'  0.3331 0.5567 '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
N1   N  0.7266(10)  0.7516(7)   0.1358(6)   0.097(3)   Uani 1         1 d    .  U . . .
N2   N  0.7962(10)  0.5764(7)   0.1240(6)   0.099(4)   Uani 1         1 d    .  U . . .
N3   N  0.5360(9)   0.4972(6)   0.2709(5)   0.069(3)   Uani 1         1 d    .  U . . .
N4   N  0.4269(9)   0.7352(6)   0.2749(5)   0.078(3)   Uani 1         1 d    .  U . . .
N5   N  0.8725(13)  -0.1508(9)  0.2202(8)   0.115(5)   Uani 1         1 d    .  U . . .
N6   N  0.7516(12)  -0.3576(9)  0.3184(7)   0.124(5)   Uani 1         1 d    .  U . . .
N7   N  0.2743(11)  1.3805(8)   0.3027(6)   0.097(4)   Uani 1         1 d    .  U . . .
N8   N  0.0239(11)  1.5253(9)   0.4230(6)   0.112(4)   Uani 1         1 d    .  U . . .
O1   O  0.4842(9)   0.1185(6)   0.3725(5)   0.109(4)   Uani 1         1 d    .  U . . .
O2   O  0.1098(8)   1.0367(6)   0.4181(4)   0.094(3)   Uani 1         1 d    .  U . . .
C1   C  0.6686(12)  0.7002(9)   0.1682(7)   0.086(4)   Uani 1         1 d    .  U . . .
C2   C  0.7091(13)  0.6033(9)   0.1629(7)   0.088(4)   Uani 1         1 d    .  U . . .
C3   C  0.6564(12)  0.5401(8)   0.1987(6)   0.078(3)   Uani 1         1 d    .  U . . .
C4   C  0.5644(11)  0.5759(8)   0.2401(6)   0.077(3)   Uani 1         1 d    .  U . . .
C5   C  0.5194(11)  0.6776(8)   0.2413(6)   0.075(3)   Uani 1         1 d    .  U . . .
C6   C  0.5732(11)  0.7376(8)   0.2067(6)   0.076(3)   Uani 1         1 d    .  U . . .
C7   C  0.6790(11)  0.4417(8)   0.2039(6)   0.078(3)   Uani 1         1 d    .  U . . .
C8   C  0.6100(11)  0.4155(8)   0.2484(7)   0.078(3)   Uani 1         1 d    .  U . . .
C9   C  0.6289(11)  0.3174(8)   0.2579(6)   0.076(3)   Uani 1         1 d    .  U . . .
C10  C  0.7170(12)  0.2672(9)   0.2176(7)   0.083(3)   Uani 1         1 d    .  U . . .
C11  C  0.7403(11)  0.1708(9)   0.2228(7)   0.085(3)   Uani 1         1 d    .  U . . .
C12  C  0.6713(11)  0.1395(8)   0.2681(7)   0.082(3)   Uani 1         1 d    .  U . . .
C13  C  0.5149(11)  0.8322(8)   0.2189(6)   0.077(3)   Uani 1         1 d    .  U . . .
C14  C  0.4277(11)  0.8279(8)   0.2585(6)   0.074(3)   Uani 1         1 d    .  U . . .
C15  C  0.3655(11)  0.9200(8)   0.2772(6)   0.075(3)   Uani 1         1 d    .  U . . .
C16  C  0.4096(11)  0.9904(9)   0.2457(6)   0.080(3)   Uani 1         1 d    .  U . . .
C17  C  0.3586(12)  1.0814(8)   0.2625(6)   0.076(3)   Uani 1         1 d    .  U . . .
C18  C  0.2783(11)  1.0813(8)   0.3076(6)   0.073(3)   Uani 1         1 d    .  U . . .
C19  C  0.6786(12)  0.0425(9)   0.2813(7)   0.086(4)   Uani 1         1 d    .  U . . .
H19  H  0.737862    0.001140    0.258778    0.103      Uiso 1         1 calc R  U . . .
C20  C  0.6181(12)  -0.0063(9)  0.3203(7)   0.086(4)   Uani 1         1 d    .  U . . .
C21  C  0.6378(12)  -0.1088(9)  0.3260(7)   0.086(3)   Uani 1         1 d    .  U . . .
C22  C  0.5515(13)  -0.1298(9)  0.3696(7)   0.090(4)   Uani 1         1 d    .  U . . .
C23  C  0.4855(14)  -0.0449(10) 0.3913(7)   0.092(4)   Uani 1         1 d    .  U . . .
C24  C  0.3985(14)  -0.0369(11) 0.4341(8)   0.103(4)   Uani 1         1 d    .  U . . .
H24  H  0.356200    0.021876    0.449079    0.123      Uiso 1         1 calc R  U . . .
C25  C  0.3776(15)  -0.1238(11) 0.4537(8)   0.103(4)   Uani 1         1 d    .  U . . .
C26  C  0.4411(15)  -0.2063(10) 0.4325(8)   0.100(4)   Uani 1         1 d    .  U . . .
C27  C  0.5260(14)  -0.2137(9)  0.3910(7)   0.092(4)   Uani 1         1 d    .  U . . .
H27  H  0.567194    -0.273076   0.376550    0.110      Uiso 1         1 calc R  U . . .
C28  C  0.5250(13)  0.0366(10)  0.3623(7)   0.095(4)   Uani 1         1 d    .  U . . .
C29  C  0.7216(14)  -0.1765(9)  0.2978(8)   0.091(4)   Uani 1         1 d    .  U . . .
C30  C  0.8049(17)  -0.1605(11) 0.2560(10)  0.102(5)   Uani 1         1 d    .  U . . .
C31  C  0.7327(13)  -0.2763(9)  0.3114(7)   0.099(4)   Uani 1         1 d    .  U . . .
C32  C  0.2182(11)  1.1641(8)   0.3362(6)   0.076(3)   Uani 1         1 d    .  U . . .
H32  H  0.236823    1.218485    0.317511    0.092      Uiso 1         1 calc R  U . . .
C33  C  0.1409(12)  1.1871(8)   0.3832(6)   0.075(3)   Uani 1         1 d    .  U . . .
C34  C  0.0921(11)  1.2832(8)   0.4032(6)   0.073(3)   Uani 1         1 d    .  U . . .
C35  C  0.0887(11)  1.1240(9)   0.4207(6)   0.077(3)   Uani 1         1 d    .  U . . .
C36  C  0.0080(12)  1.1794(8)   0.4633(6)   0.075(3)   Uani 1         1 d    .  U . . .
C37  C  0.0103(11)  1.2744(8)   0.4514(6)   0.071(3)   Uani 1         1 d    .  U . . .
C38  C  -0.0634(12) 1.3427(9)   0.4841(6)   0.081(4)   Uani 1         1 d    .  U . . .
H38  H  -0.066581   1.407874    0.476631    0.097      Uiso 1         1 calc R  U . . .
C39  C  -0.1323(12) 1.3134(9)   0.5281(7)   0.082(4)   Uani 1         1 d    .  U . . .
C40  C  -0.1333(12) 1.2199(9)   0.5396(7)   0.081(4)   Uani 1         1 d    .  U . . .
C41  C  -0.0572(12) 1.1494(9)   0.5063(6)   0.079(4)   Uani 1         1 d    .  U . . .
H41  H  -0.052663   1.083864    0.514193    0.095      Uiso 1         1 calc R  U . . .
C42  C  0.1215(12)  1.3630(9)   0.3836(7)   0.082(3)   Uani 1         1 d    .  U . . .
C43  C  0.2102(15)  1.3689(9)   0.3394(8)   0.086(4)   Uani 1         1 d    .  U . . .
C44  C  0.0624(13)  1.4528(10)  0.4075(7)   0.097(4)   Uani 1         1 d    .  U . . .
C45  C  0.4781(11)  0.4829(7)   0.3251(6)   0.081(4)   Uani 1         1 d    .  U . . .
H45A H  0.439077    0.439001    0.321474    0.098      Uiso 1         1 d    R  U . . .
H45B H  0.420951    0.545554    0.331818    0.098      Uiso 1         1 d    DR U . . .
C46  C  0.5272(12)  0.4474(10)  0.3765(7)   0.084(3)   Uani 1         1 d    .  U . . .
H46  H  0.578414    0.381533    0.369698    0.101      Uiso 1         1 calc R  U . . .
C47  C  0.6020(13)  0.5003(11)  0.3847(8)   0.107(4)   Uani 1         1 d    .  U . . .
H47A H  0.558158    0.555367    0.406215    0.129      Uiso 1         1 calc R  U . . .
H47B H  0.630379    0.526416    0.346487    0.129      Uiso 1         1 calc R  U . . .
C48  C  0.7812(17)  0.3658(13)  0.3768(10)  0.123(5)   Uani 1         1 d    .  U . . .
C49  C  0.7002(14)  0.4375(11)  0.4169(8)   0.114(5)   Uani 1         1 d    .  U . . .
H49A H  0.736837    0.478301    0.427596    0.137      Uiso 1         1 calc R  U . . .
H49B H  0.674459    0.402320    0.452422    0.137      Uiso 1         1 calc R  U . . .
C50  C  0.7876(15)  0.2688(12)  0.3878(10)  0.129(5)   Uani 1         1 d    .  U . . .
H50  H  0.744659    0.247842    0.420268    0.155      Uiso 1         1 calc R  U . . .
C51  C  0.8580(18)  0.2028(13)  0.3504(10)  0.134(6)   Uani 1         1 d    .  U . . .
H51  H  0.860343    0.137866    0.356184    0.160      Uiso 1         1 calc R  U . . .
C52  C  0.9214(18)  0.2335(14)  0.3066(11)  0.137(5)   Uani 1         1 d    .  U . . .
C53  C  0.9181(16)  0.3305(13)  0.2917(10)  0.133(5)   Uani 1         1 d    .  U . . .
H53  H  0.960859    0.351986    0.259372    0.160      Uiso 1         1 calc R  U . . .
C54  C  0.8456(16)  0.3892(13)  0.3300(10)  0.121(5)   Uani 1         1 d    .  U . . .
H54  H  0.839978    0.454938    0.322561    0.145      Uiso 1         1 calc R  U . . .
C55  C  0.4523(13)  0.4309(10)  0.4304(7)   0.095(4)   Uani 1         1 d    .  U . . .
H55A H  0.382269    0.485289    0.431198    0.115      Uiso 1         1 calc R  U . . .
H55B H  0.486849    0.429260    0.464341    0.115      Uiso 1         1 calc R  U . . .
C56  C  0.4279(13)  0.3349(10)  0.4341(7)   0.100(4)   Uani 1         1 d    .  U . . .
H56A H  0.403331    0.332883    0.397585    0.120      Uiso 1         1 calc R  U . . .
H56B H  0.496817    0.280298    0.438397    0.120      Uiso 1         1 calc R  U . . .
C57  C  0.3398(13)  0.3221(10)  0.4843(7)   0.096(4)   Uani 1         1 d    .  U . . .
H57A H  0.359118    0.330304    0.520927    0.115      Uiso 1         1 calc R  U . . .
H57B H  0.267394    0.370515    0.477913    0.115      Uiso 1         1 calc R  U . . .
C58  C  0.3361(13)  0.2203(10)  0.4865(7)   0.095(4)   Uani 1         1 d    .  U . . .
H58A H  0.317325    0.214624    0.449188    0.114      Uiso 1         1 calc R  U . . .
H58B H  0.410819    0.174240    0.490368    0.114      Uiso 1         1 calc R  U . . .
C59  C  0.2574(13)  0.1891(11)  0.5336(7)   0.096(4)   Uani 1         1 d    .  U . . .
C60  C  0.1643(13)  0.2585(11)  0.5618(7)   0.098(4)   Uani 1         1 d    .  U . . .
H60  H  0.152447    0.325297    0.552201    0.117      Uiso 1         1 calc R  U . . .
C61  C  0.0898(12)  0.2254(10)  0.6044(7)   0.087(4)   Uani 1         1 d    .  U . . .
H61  H  0.029091    0.268734    0.624996    0.105      Uiso 1         1 calc R  U . . .
C62  C  0.1106(14)  0.1278(11)  0.6141(8)   0.103(4)   Uani 1         1 d    .  U . . .
C63  C  0.2001(14)  0.0631(12)  0.5885(8)   0.104(4)   Uani 1         1 d    .  U . . .
H63  H  0.211718    -0.003655   0.597564    0.125      Uiso 1         1 calc R  U . . .
C64  C  0.2715(15)  0.0936(11)  0.5507(8)   0.104(4)   Uani 1         1 d    .  U . . .
H64  H  0.335572    0.047045    0.534659    0.125      Uiso 1         1 calc R  U . . .
C65  C  0.3103(10)  0.7297(7)   0.2958(7)   0.092(4)   Uani 1         1 d    .  U . . .
H65A H  0.257560    0.794537    0.301617    0.110      Uiso 1         1 calc R  U . . .
H65B H  0.310331    0.688002    0.332845    0.110      Uiso 1         1 calc DR U . . .
C66  C  0.2767(12)  0.6884(10)  0.2504(7)   0.089(4)   Uani 1         1 d    .  U . . .
H66  H  0.336837    0.628472    0.239754    0.107      Uiso 1         1 calc R  U . . .
C67  C  0.2587(12)  0.7620(10)  0.1985(7)   0.099(4)   Uani 1         1 d    .  U . . .
H67A H  0.248838    0.730898    0.167354    0.119      Uiso 1         1 calc R  U . . .
H67B H  0.327253    0.777223    0.186212    0.119      Uiso 1         1 calc R  U . . .
C68  C  0.1652(12)  0.8563(10)  0.2017(9)   0.125(6)   Uani 1         1 d    .  U . . .
H68A H  0.173959    0.900637    0.167360    0.187      Uiso 1         1 calc R  U . . .
H68B H  0.165578    0.884190    0.235928    0.187      Uiso 1         1 calc R  U . . .
H68C H  0.095367    0.845155    0.204041    0.187      Uiso 1         1 calc R  U . . .
C69  C  0.1755(12)  0.6644(10)  0.2780(8)   0.101(4)   Uani 1         1 d    .  U . . .
H69A H  0.118576    0.722642    0.291892    0.121      Uiso 1         1 calc R  U . . .
H69B H  0.193758    0.615366    0.311575    0.121      Uiso 1         1 calc R  U . . .
C70  C  0.1298(15)  0.6265(13)  0.2362(9)   0.132(5)   Uani 1         1 d    .  U . . .
H70A H  0.107501    0.678293    0.204349    0.159      Uiso 1         1 calc R  U . . .
H70B H  0.190467    0.572990    0.219550    0.159      Uiso 1         1 calc R  U . . .
C71  C  0.036(2)    0.5921(18)  0.2584(11)  0.181(7)   Uani 1         1 d    D  U . . .
H71A H  -0.027316   0.646309    0.272562    0.218      Uiso 1         1 calc R  U . . .
H71B H  0.055750    0.542369    0.291492    0.218      Uiso 1         1 calc R  U . . .
C72  C  0.000(3)    0.550(2)    0.2139(13)  0.265(13)  Uani 1         1 d    D  U . . .
H72A H  -0.079981   0.578378    0.214016    0.398      Uiso 1         1 calc R  U . . .
H72B H  0.019354    0.479977    0.223834    0.398      Uiso 1         1 calc R  U . . .
H72C H  0.036554    0.563733    0.175639    0.398      Uiso 1         1 calc R  U . . .
Cl1  Cl 1.0116(5)   0.1560(4)   0.2589(4)   0.191(3)   Uani 1         1 d    .  U . . .
Cl2  Cl 0.0194(4)   0.0858(3)   0.6643(2)   0.1371(18) Uani 1         1 d    .  U . . .
F1   F  0.4170(7)   -0.2882(5)  0.4541(4)   0.113(3)   Uani 1         1 d    .  U . . .
F2   F  0.2964(8)   -0.1234(6)  0.4960(5)   0.120(3)   Uani 1         1 d    .  U . . .
F3   F  -0.2043(7)  1.3749(5)   0.5635(4)   0.105(3)   Uani 1         1 d    .  U . . .
F4   F  -0.2004(7)  1.1966(5)   0.5843(4)   0.095(2)   Uani 1         1 d    .  U . . .
S1   S  0.8251(4)   0.6740(3)   0.0975(2)   0.1160(16) Uani 1         1 d    .  U . . .
S2   S  0.7755(3)   0.3458(2)   0.16992(19) 0.0909(12) Uani 1         1 d    .  U . . .
S3   S  0.5761(3)   0.2378(2)   0.30290(18) 0.0829(11) Uani 1         1 d    .  U . . .
S4   S  0.5250(3)   0.9445(2)   0.19643(18) 0.0837(11) Uani 1         1 d    .  U . . .
S5   S  0.2579(3)   0.9689(2)   0.32709(17) 0.0809(11) Uani 1         1 d    .  U . . .
C1A  C  0.3962(12)  1.1647(8)   0.2342(5)   0.082(4)   Uani 1         1 d    D  U . . .
H1AA H  0.476767    1.141491    0.223353    0.099      Uiso 1         1 calc R  U . . .
H1AB H  0.378352    1.212593    0.261503    0.099      Uiso 1         1 calc R  U . . .
C2A  C  0.3391(12)  1.2120(9)   0.1803(6)   0.105(4)   Uani 1         1 d    D  U . . .
H2AA H  0.330030    1.161751    0.161589    0.126      Uiso 1         1 calc R  U . . .
H2AB H  0.265092    1.256972    0.191929    0.126      Uiso 1         1 calc R  U . . .
C3A  C  0.4032(15)  1.2662(9)   0.1375(5)   0.139(5)   Uani 1         1 d    D  U . . .
H3AA H  0.373829    1.280659    0.100314    0.166      Uiso 1         1 calc R  U . . .
H3AB H  0.480753    1.224234    0.131437    0.166      Uiso 1         1 calc R  U . . .
C4A  C  0.3988(15)  1.3603(9)   0.1564(6)   0.128(5)   Uani 1         1 d    D  U . . .
H4AA H  0.428666    1.346582    0.193451    0.153      Uiso 1         1 calc R  U . . .
H4AB H  0.321542    1.403168    0.162196    0.153      Uiso 1         1 calc R  U . . .
C5A  C  0.4656(14)  1.4109(8)   0.1110(6)   0.120(5)   Uani 1         1 d    D  U . . .
H5AA H  0.544650    1.373951    0.111172    0.144      Uiso 1         1 calc R  U . . .
H5AB H  0.446496    1.411521    0.072553    0.144      Uiso 1         1 calc R  U . . .
C6A  C  0.4445(14)  1.5135(8)   0.1216(6)   0.125(5)   Uani 1         1 d    D  U . . .
H6AA H  0.463873    1.513074    0.159885    0.151      Uiso 1         1 calc R  U . . .
H6AB H  0.365481    1.550654    0.121332    0.151      Uiso 1         1 calc R  U . . .
C7A  C  0.5124(13)  1.5626(7)   0.0753(6)   0.121(5)   Uani 1         1 d    D  U . . .
H7AA H  0.591146    1.531837    0.079732    0.145      Uiso 1         1 calc R  U . . .
H7AB H  0.502272    1.553540    0.036756    0.145      Uiso 1         1 calc R  U . . .
C8A  C  0.4781(14)  1.6698(6)   0.0799(6)   0.130(5)   Uani 1         1 d    D  U . . .
H8AA H  0.398770    1.699638    0.076577    0.156      Uiso 1         1 calc R  U . . .
H8AB H  0.489209    1.678181    0.118421    0.156      Uiso 1         1 calc R  U . . .
C9A  C  0.5406(8)   1.7223(5)   0.0347(7)   0.145(6)   Uani 1         1 d    D  U . . .
H9AA H  0.543440    1.702817    -0.003305   0.174      Uiso 1         1 calc R  U . . .
H9AB H  0.616949    1.703214    0.043326    0.174      Uiso 1         1 calc R  U . . .
C10A C  0.487967    1.832125    0.032044    0.191(8)   Uani 1         1 d    D  U . . .
H10A H  0.468749    1.852248    0.071093    0.229      Uiso 0.527(11) 1 calc R  U P A 1
H10B H  0.420716    1.855028    0.013005    0.229      Uiso 0.527(11) 1 calc R  U P A 1
H10X H  0.531175    1.862862    0.001792    0.229      Uiso 0.473(11) 1 calc R  U P A 2
H10Y H  0.489588    1.852318    0.069188    0.229      Uiso 0.473(11) 1 calc R  U P A 2
C11A C  0.366744    1.866745    0.018930    0.29(2)    Uani 0.473(11) 1 d    D  U P A 2
H11A H  0.335662    1.936801    0.017527    0.439      Uiso 0.473(11) 1 calc DR U P A 2
H11B H  0.365054    1.847840    -0.018153   0.439      Uiso 0.473(11) 1 calc R  U P A 2
H11C H  0.323498    1.837304    0.049193    0.439      Uiso 0.473(11) 1 calc DR U P A 2
C11D C  0.577(3)    1.872(3)    -0.004(2)   0.168(13)  Uani 0.527(11) 1 d    .  U P A 1
H11X H  0.548684    1.942804    -0.007043   0.252      Uiso 0.527(11) 1 calc R  U P A 1
H11Y H  0.642909    1.848634    0.015809    0.252      Uiso 0.527(11) 1 calc R  U P A 1
H11Z H  0.595171    1.851397    -0.041923   0.252      Uiso 0.527(11) 1 calc R  U P A 1
C1B  C  0.815(2)    0.102(2)    0.1792(12)  0.113(6)   Uani 0.527(11) 1 d    D  U P A 1
H1BA H  0.871945    0.129430    0.158194    0.135      Uiso 0.527(11) 1 calc R  U P A 1
H1BB H  0.853736    0.039818    0.200494    0.135      Uiso 0.527(11) 1 calc R  U P A 1
C2B  C  0.753(2)    0.085(4)    0.1350(15)  0.135(6)   Uani 0.527(11) 1 d    D  U P A 1
H2BA H  0.716560    0.037431    0.153387    0.163      Uiso 0.527(11) 1 calc R  U P A 1
H2BB H  0.695562    0.145366    0.123404    0.163      Uiso 0.527(11) 1 calc R  U P A 1
C3B  C  0.829(2)    0.047(3)    0.0821(13)  0.162(7)   Uani 0.527(11) 1 d    D  U P A 1
H3BA H  0.884105    -0.015393   0.093909    0.194      Uiso 0.527(11) 1 calc R  U P A 1
H3BB H  0.869510    0.092331    0.065702    0.194      Uiso 0.527(11) 1 calc R  U P A 1
C4B  C  0.772(3)    0.034(3)    0.0351(15)  0.182(9)   Uani 0.527(11) 1 d    D  U P A 1
H4BA H  0.746404    0.095848    0.010459    0.219      Uiso 0.527(11) 1 calc R  U P A 1
H4BB H  0.706420    0.016921    0.053345    0.219      Uiso 0.527(11) 1 calc R  U P A 1
C5B  C  0.845(3)    -0.044(3)   -0.0031(17) 0.207(8)   Uani 0.527(11) 1 d    D  U P A 1
H5BA H  0.913806    -0.030063   -0.019219   0.248      Uiso 0.527(11) 1 calc R  U P A 1
H5BB H  0.865825    -0.107200   0.020656    0.248      Uiso 0.527(11) 1 calc R  U P A 1
C6B  C  0.788(3)    -0.048(3)   -0.0520(17) 0.227(10)  Uani 0.527(11) 1 d    D  U P A 1
H6BA H  0.750443    0.017956    -0.068891   0.272      Uiso 0.527(11) 1 calc R  U P A 1
H6BB H  0.730223    -0.077559   -0.035858   0.272      Uiso 0.527(11) 1 calc R  U P A 1
C7B  C  0.863(4)    -0.106(2)   -0.1004(12) 0.242(12)  Uani 0.527(11) 1 d    D  U P A 1
H7BA H  0.822535    -0.092172   -0.133883   0.290      Uiso 0.527(11) 1 calc R  U P A 1
H7BB H  0.927186    -0.083892   -0.112587   0.290      Uiso 0.527(11) 1 calc R  U P A 1
C8B  C  0.903(5)    -0.214(2)   -0.0823(17) 0.249(10)  Uani 0.527(11) 1 d    D  U P A 1
H8BA H  0.975373    -0.231600   -0.068345   0.299      Uiso 0.527(11) 1 calc R  U P A 1
H8BB H  0.851735    -0.228597   -0.049302   0.299      Uiso 0.527(11) 1 calc R  U P A 1
C9B  C  0.916(5)    -0.278(2)   -0.1269(15) 0.248(11)  Uani 0.527(11) 1 d    D  U P A 1
H9BA H  0.984684    -0.281917   -0.153067   0.298      Uiso 0.527(11) 1 calc R  U P A 1
H9BB H  0.854361    -0.248880   -0.150024   0.298      Uiso 0.527(11) 1 calc R  U P A 1
C10B C  0.920(5)    -0.381(3)   -0.1027(16) 0.251(12)  Uani 0.527(11) 1 d    D  U P A 1
H10C H  0.854095    -0.378133   -0.074151   0.301      Uiso 0.527(11) 1 calc R  U P A 1
H10D H  0.985278    -0.413343   -0.082705   0.301      Uiso 0.527(11) 1 calc R  U P A 1
C11B C  0.923(4)    -0.442(2)   -0.150(2)   0.222(17)  Uani 0.527(11) 1 d    D  U P A 1
H11D H  0.924725    -0.507041   -0.132702   0.333      Uiso 0.527(11) 1 calc R  U P A 1
H11E H  0.856922    -0.411777   -0.169790   0.333      Uiso 0.527(11) 1 calc R  U P A 1
H11F H  0.988145    -0.446997   -0.178346   0.333      Uiso 0.527(11) 1 calc R  U P A 1
C1C  C  0.830370    0.107604    0.181946    0.101(6)   Uani 0.473(11) 1 d    D  U P A 2
H1CA H  0.868414    0.045827    0.203884    0.122      Uiso 0.473(11) 1 calc R  U P A 2
H1CB H  0.885009    0.139866    0.166027    0.122      Uiso 0.473(11) 1 calc R  U P A 2
C2C  C  0.784(3)    0.087(3)    0.1318(18)  0.134(7)   Uani 0.473(11) 1 d    D  U P A 2
H2CA H  0.716550    0.071734    0.146967    0.161      Uiso 0.473(11) 1 calc R  U P A 2
H2CB H  0.764402    0.146040    0.103931    0.161      Uiso 0.473(11) 1 calc R  U P A 2
C3C  C  0.866(3)    0.005(3)    0.1013(16)  0.155(7)   Uani 0.473(11) 1 d    D  U P A 2
H3CA H  0.903930    -0.045613   0.130450    0.187      Uiso 0.473(11) 1 calc R  U P A 2
H3CB H  0.922568    0.028687    0.076359    0.187      Uiso 0.473(11) 1 calc R  U P A 2
C4C  C  0.817(3)    -0.040(3)   0.0644(19)  0.180(8)   Uani 0.473(11) 1 d    D  U P A 2
H4CA H  0.766639    0.012003    0.040752    0.216      Uiso 0.473(11) 1 calc R  U P A 2
H4CB H  0.773651    -0.076395   0.089982    0.216      Uiso 0.473(11) 1 calc R  U P A 2
C5C  C  0.905(3)    -0.107(3)   0.025(2)    0.201(9)   Uani 0.473(11) 1 d    D  U P A 2
H5CA H  0.951370    -0.071632   0.001078    0.241      Uiso 0.473(11) 1 calc R  U P A 2
H5CB H  0.952806    -0.161035   0.048721    0.241      Uiso 0.473(11) 1 calc R  U P A 2
C6C  C  0.859(4)    -0.149(3)   -0.015(2)   0.229(9)   Uani 0.473(11) 1 d    D  U P A 2
H6CA H  0.840281    -0.101275   -0.049120   0.275      Uiso 0.473(11) 1 calc R  U P A 2
H6CB H  0.790700    -0.158602   0.005260    0.275      Uiso 0.473(11) 1 calc R  U P A 2
C7C  C  0.940(3)    -0.245(3)   -0.035(3)   0.252(11)  Uani 0.473(11) 1 d    D  U P A 2
H7CA H  1.003580    -0.233396   -0.059671   0.302      Uiso 0.473(11) 1 calc R  U P A 2
H7CB H  0.966713    -0.289649   -0.000740   0.302      Uiso 0.473(11) 1 calc R  U P A 2
C8C  C  0.887(4)    -0.293(2)   -0.068(2)   0.250(11)  Uani 0.473(11) 1 d    D  U P A 2
H8CA H  0.806889    -0.271387   -0.055119   0.300      Uiso 0.473(11) 1 calc R  U P A 2
H8CB H  0.897731    -0.269403   -0.109137   0.300      Uiso 0.473(11) 1 calc R  U P A 2
C9C  C  0.930(3)    -0.402(2)   -0.061(3)   0.257(12)  Uani 0.473(11) 1 d    D  U P A 2
H9CA H  0.993187    -0.424386   -0.039133   0.309      Uiso 0.473(11) 1 calc R  U P A 2
H9CB H  0.956433    -0.423284   -0.099673   0.309      Uiso 0.473(11) 1 calc R  U P A 2
C10C C  0.845(4)    -0.449(3)   -0.031(2)   0.259(15)  Uani 0.473(11) 1 d    D  U P A 2
H10E H  0.771332    -0.404487   -0.038479   0.311      Uiso 0.473(11) 1 calc R  U P A 2
H10F H  0.847319    -0.456289   0.011035    0.311      Uiso 0.473(11) 1 calc R  U P A 2
C11C C  0.862(4)    -0.548(3)   -0.049(3)   0.266(19)  Uani 0.473(11) 1 d    D  U P A 2
H11G H  0.804697    -0.572775   -0.027795   0.398      Uiso 0.473(11) 1 calc R  U P A 2
H11H H  0.858026    -0.541277   -0.090418   0.398      Uiso 0.473(11) 1 calc R  U P A 2
H11I H  0.934172    -0.593187   -0.040800   0.398      Uiso 0.473(11) 1 calc R  U P A 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
N1   C1   1.332(17) . ?
N1   S1   1.655(12) . ?
N2   C2   1.325(17) . ?
N2   S1   1.635(11) . ?
N3   C8   1.389(15) . ?
N3   C4   1.410(15) . ?
N3   C45  1.401(16) . ?
N4   C14  1.382(14) . ?
N4   C5   1.418(16) . ?
N4   C65  1.551(16) . ?
N5   C30  1.15(2)   . ?
N6   C31  1.142(15) . ?
N7   C43  1.138(17) . ?
N8   C44  1.121(16) . ?
O1   C28  1.203(15) . ?
O2   C35  1.250(14) . ?
C1   C2   1.379(17) . ?
C1   C6   1.413(18) . ?
C2   C3   1.443(19) . ?
C3   C7   1.386(16) . ?
C3   C4   1.421(18) . ?
C4   C5   1.430(16) . ?
C5   C6   1.407(17) . ?
C6   C13  1.406(16) . ?
C7   C8   1.367(18) . ?
C7   S2   1.754(13) . ?
C8   C9   1.387(16) . ?
C9   C10  1.436(18) . ?
C9   S3   1.714(13) . ?
C10  C11  1.355(17) . ?
C10  S2   1.773(14) . ?
C11  C12  1.410(19) . ?
C11  C1C  1.536(15) . ?
C11  C1B  1.55(3)   . ?
C12  C19  1.407(17) . ?
C12  S3   1.780(13) . ?
C13  C14  1.363(17) . ?
C13  S4   1.721(12) . ?
C14  C15  1.433(16) . ?
C15  C16  1.421(18) . ?
C15  S5   1.708(14) . ?
C16  C17  1.386(16) . ?
C16  S4   1.748(14) . ?
C17  C18  1.364(18) . ?
C17  C1A  1.514(15) . ?
C18  C32  1.426(17) . ?
C18  S5   1.771(12) . ?
C19  C20  1.395(19) . ?
C20  C28  1.46(2)   . ?
C20  C21  1.451(16) . ?
C21  C29  1.37(2)   . ?
C21  C22  1.48(2)   . ?
C22  C23  1.387(19) . ?
C22  C27  1.404(19) . ?
C23  C24  1.38(2)   . ?
C23  C28  1.51(2)   . ?
C24  C25  1.41(2)   . ?
C25  F2   1.330(19) . ?
C25  C26  1.35(2)   . ?
C26  C27  1.34(2)   . ?
C26  F1   1.368(16) . ?
C29  C30  1.40(2)   . ?
C29  C31  1.436(18) . ?
C32  C33  1.372(18) . ?
C33  C35  1.455(18) . ?
C33  C34  1.479(16) . ?
C34  C42  1.368(18) . ?
C34  C37  1.451(18) . ?
C35  C36  1.457(18) . ?
C36  C41  1.338(18) . ?
C36  C37  1.415(16) . ?
C37  C38  1.377(17) . ?
C38  C39  1.377(18) . ?
C39  F3   1.349(15) . ?
C39  C40  1.386(18) . ?
C40  F4   1.339(16) . ?
C40  C41  1.416(18) . ?
C42  C43  1.44(2)   . ?
C42  C44  1.451(19) . ?
C45  C46  1.420(18) . ?
C46  C47  1.520(19) . ?
C46  C55  1.514(19) . ?
C47  C49  1.55(2)   . ?
C48  C54  1.35(3)   . ?
C48  C50  1.41(2)   . ?
C48  C49  1.54(2)   . ?
C50  C51  1.41(3)   . ?
C51  C52  1.34(3)   . ?
C52  C53  1.42(3)   . ?
C52  Cl1  1.75(2)   . ?
C53  C54  1.37(2)   . ?
C55  C56  1.567(19) . ?
C56  C57  1.547(19) . ?
C57  C58  1.538(18) . ?
C58  C59  1.51(2)   . ?
C59  C64  1.38(2)   . ?
C59  C60  1.44(2)   . ?
C60  C61  1.43(2)   . ?
C61  C62  1.376(19) . ?
C62  C63  1.35(2)   . ?
C62  Cl2  1.741(17) . ?
C63  C64  1.33(2)   . ?
C65  C66  1.532(19) . ?
C66  C67  1.50(2)   . ?
C66  C69  1.510(18) . ?
C67  C68  1.513(18) . ?
C69  C70  1.53(2)   . ?
C70  C71  1.48(3)   . ?
C71  C72  1.543(10) . ?
C1A  C2A  1.540(8)  . ?
C2A  C3A  1.518(8)  . ?
C3A  C4A  1.533(9)  . ?
C4A  C5A  1.539(9)  . ?
C5A  C6A  1.521(9)  . ?
C6A  C7A  1.546(9)  . ?
C7A  C8A  1.527(9)  . ?
C8A  C9A  1.520(9)  . ?
C9A  C10A 1.538(7)  . ?
C10A C11A 1.5628(6) . ?
C10A C11D 1.56(4)   . ?
C1B  C2B  1.553(12) . ?
C2B  C3B  1.518(13) . ?
C3B  C4B  1.533(13) . ?
C4B  C5B  1.543(13) . ?
C5B  C6B  1.524(13) . ?
C6B  C7B  1.544(13) . ?
C7B  C8B  1.530(13) . ?
C8B  C9B  1.506(13) . ?
C9B  C10B 1.536(13) . ?
C10B C11B 1.566(10) . ?
C1C  C2C  1.551(12) . ?
C2C  C3C  1.517(13) . ?
C3C  C4C  1.539(13) . ?
C4C  C5C  1.537(13) . ?
C5C  C6C  1.520(13) . ?
C6C  C7C  1.552(13) . ?
C7C  C8C  1.535(13) . ?
C8C  C9C  1.515(13) . ?
C9C  C10C 1.530(13) . ?
C10C C11C 1.559(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1  N1   S1   104.8(9)  . . ?
C2  N2   S1   105.8(9)  . . ?
C8  N3   C4   106.7(11) . . ?
C8  N3   C45  116.5(10) . . ?
C4  N3   C45  133.4(10) . . ?
C14 N4   C5   104.8(11) . . ?
C14 N4   C65  113.4(10) . . ?
C5  N4   C65  132.7(9)  . . ?
N1  C1   C2   115.1(14) . . ?
N1  C1   C6   125.0(12) . . ?
C2  C1   C6   119.9(14) . . ?
N2  C2   C1   115.0(14) . . ?
N2  C2   C3   125.4(12) . . ?
C1  C2   C3   119.7(14) . . ?
C7  C3   C4   106.3(12) . . ?
C7  C3   C2   132.7(14) . . ?
C4  C3   C2   121.0(11) . . ?
C3  C4   C5   117.8(12) . . ?
C3  C4   N3   108.0(10) . . ?
C5  C4   N3   134.2(13) . . ?
C6  C5   N4   108.4(10) . . ?
C6  C5   C4   119.9(13) . . ?
N4  C5   C4   131.6(13) . . ?
C13 C6   C1   130.9(13) . . ?
C13 C6   C5   107.7(12) . . ?
C1  C6   C5   121.4(12) . . ?
C8  C7   C3   109.6(12) . . ?
C8  C7   S2   114.5(9)  . . ?
C3  C7   S2   135.9(12) . . ?
C7  C8   C9   113.6(12) . . ?
C7  C8   N3   109.2(11) . . ?
C9  C8   N3   137.1(14) . . ?
C8  C9   C10  111.4(12) . . ?
C8  C9   S3   138.7(12) . . ?
C10 C9   S3   110.0(8)  . . ?
C11 C10  C9   115.8(13) . . ?
C11 C10  S2   132.1(13) . . ?
C9  C10  S2   112.1(9)  . . ?
C10 C11  C12  111.8(13) . . ?
C10 C11  C1C  121.9(13) . . ?
C12 C11  C1C  126.4(10) . . ?
C10 C11  C1B  126.5(19) . . ?
C12 C11  C1B  120.8(16) . . ?
C11 C12  C19  122.3(13) . . ?
C11 C12  S3   111.1(9)  . . ?
C19 C12  S3   126.6(12) . . ?
C14 C13  C6   106.4(11) . . ?
C14 C13  S4   116.4(9)  . . ?
C6  C13  S4   137.2(12) . . ?
N4  C14  C13  112.6(11) . . ?
N4  C14  C15  135.5(14) . . ?
C13 C14  C15  111.5(11) . . ?
C16 C15  C14  109.7(12) . . ?
C16 C15  S5   111.4(9)  . . ?
C14 C15  S5   138.9(11) . . ?
C17 C16  C15  114.2(13) . . ?
C17 C16  S4   131.5(11) . . ?
C15 C16  S4   114.0(9)  . . ?
C18 C17  C16  110.9(11) . . ?
C18 C17  C1A  127.7(12) . . ?
C16 C17  C1A  121.3(13) . . ?
C17 C18  C32  122.6(11) . . ?
C17 C18  S5   113.6(9)  . . ?
C32 C18  S5   123.8(11) . . ?
C20 C19  C12  134.1(14) . . ?
C19 C20  C28  126.0(12) . . ?
C19 C20  C21  125.4(14) . . ?
C28 C20  C21  108.5(14) . . ?
C29 C21  C20  127.5(15) . . ?
C29 C21  C22  124.5(12) . . ?
C20 C21  C22  107.9(13) . . ?
C23 C22  C27  118.3(16) . . ?
C23 C22  C21  108.1(13) . . ?
C27 C22  C21  133.6(14) . . ?
C24 C23  C22  124.8(15) . . ?
C24 C23  C28  125.0(14) . . ?
C22 C23  C28  110.2(15) . . ?
C23 C24  C25  113.9(16) . . ?
F2  C25  C26  120.3(15) . . ?
F2  C25  C24  118.1(15) . . ?
C26 C25  C24  121.4(19) . . ?
C27 C26  C25  124.3(16) . . ?
C27 C26  F1   117.4(14) . . ?
C25 C26  F1   118.3(17) . . ?
C26 C27  C22  117.2(15) . . ?
O1  C28  C20  129.7(14) . . ?
O1  C28  C23  125.1(16) . . ?
C20 C28  C23  105.1(12) . . ?
C21 C29  C30  126.9(13) . . ?
C21 C29  C31  120.2(16) . . ?
C30 C29  C31  112.9(14) . . ?
N5  C30  C29  176(2)    . . ?
N6  C31  C29  173(2)    . . ?
C33 C32  C18  137.8(12) . . ?
C32 C33  C35  126.9(11) . . ?
C32 C33  C34  125.4(12) . . ?
C35 C33  C34  107.6(12) . . ?
C42 C34  C37  126.1(12) . . ?
C42 C34  C33  128.1(14) . . ?
C37 C34  C33  105.6(11) . . ?
O2  C35  C36  125.1(13) . . ?
O2  C35  C33  126.5(13) . . ?
C36 C35  C33  108.5(11) . . ?
C41 C36  C37  124.5(13) . . ?
C41 C36  C35  128.4(12) . . ?
C37 C36  C35  107.1(13) . . ?
C38 C37  C36  118.4(14) . . ?
C38 C37  C34  130.4(11) . . ?
C36 C37  C34  111.2(12) . . ?
C39 C38  C37  117.8(12) . . ?
F3  C39  C38  121.7(12) . . ?
F3  C39  C40  115.0(14) . . ?
C38 C39  C40  123.3(14) . . ?
F4  C40  C39  119.5(13) . . ?
F4  C40  C41  121.2(12) . . ?
C39 C40  C41  119.1(15) . . ?
C36 C41  C40  116.8(13) . . ?
C34 C42  C43  126.1(12) . . ?
C34 C42  C44  120.7(14) . . ?
C43 C42  C44  113.2(12) . . ?
N7  C43  C42  174.3(17) . . ?
N8  C44  C42  173.6(17) . . ?
N3  C45  C46  124.2(13) . . ?
C47 C46  C55  113.5(13) . . ?
C47 C46  C45  112.8(13) . . ?
C55 C46  C45  116.6(14) . . ?
C46 C47  C49  114.1(13) . . ?
C54 C48  C50  116(2)    . . ?
C54 C48  C49  124.9(17) . . ?
C50 C48  C49  119(2)    . . ?
C48 C49  C47  108.2(15) . . ?
C48 C50  C51  120(2)    . . ?
C52 C51  C50  118.7(19) . . ?
C51 C52  C53  125(2)    . . ?
C51 C52  Cl1  121.4(18) . . ?
C53 C52  Cl1  113(2)    . . ?
C54 C53  C52  112(2)    . . ?
C53 C54  C48  129(2)    . . ?
C46 C55  C56  112.5(12) . . ?
C57 C56  C55  113.9(13) . . ?
C58 C57  C56  107.3(12) . . ?
C59 C58  C57  117.5(13) . . ?
C64 C59  C60  117.5(16) . . ?
C64 C59  C58  121.3(15) . . ?
C60 C59  C58  121.2(14) . . ?
C61 C60  C59  119.0(14) . . ?
C62 C61  C60  116.8(15) . . ?
C63 C62  C61  123.5(17) . . ?
C63 C62  Cl2  118.7(13) . . ?
C61 C62  Cl2  117.8(14) . . ?
C64 C63  C62  119.7(17) . . ?
C63 C64  C59  123.3(17) . . ?
N4  C65  C66  108.6(11) . . ?
C67 C66  C69  113.9(13) . . ?
C67 C66  C65  108.0(11) . . ?
C69 C66  C65  106.4(13) . . ?
C66 C67  C68  120.1(15) . . ?
C66 C69  C70  111.9(14) . . ?
C71 C70  C69  118.2(18) . . ?
C70 C71  C72  114(2)    . . ?
N2  S1   N1   99.2(6)   . . ?
C7  S2   C10  88.4(7)   . . ?
C9  S3   C12  91.4(7)   . . ?
C13 S4   C16  88.2(7)   . . ?
C15 S5   C18  89.8(6)   . . ?
C17 C1A  C2A  109.8(9)  . . ?
C3A C2A  C1A  112.3(8)  . . ?
C2A C3A  C4A  113.8(8)  . . ?
C3A C4A  C5A  110.7(8)  . . ?
C6A C5A  C4A  112.5(8)  . . ?
C5A C6A  C7A  111.4(8)  . . ?
C8A C7A  C6A  111.6(8)  . . ?
C9A C8A  C7A  113.9(8)  . . ?
C8A C9A  C10A 112.5(7)  . . ?
C9A C10A C11A 111.5(5)  . . ?
C9A C10A C11D 105.0(14) . . ?
C2B C1B  C11  113.6(19) . . ?
C3B C2B  C1B  111.9(14) . . ?
C2B C3B  C4B  114.6(15) . . ?
C3B C4B  C5B  113.7(15) . . ?
C6B C5B  C4B  111.5(16) . . ?
C5B C6B  C7B  115.0(17) . . ?
C8B C7B  C6B  112.9(17) . . ?
C9B C8B  C7B  117.3(18) . . ?
C8B C9B  C10B 114.7(17) . . ?
C9B C10B C11B 112.8(16) . . ?
C11 C1C  C2C  112.4(12) . . ?
C3C C2C  C1C  111.9(14) . . ?
C2C C3C  C4C  114.9(15) . . ?
C3C C4C  C5C  112.7(15) . . ?
C6C C5C  C4C  114.2(16) . . ?
C5C C6C  C7C  113.6(16) . . ?
C8C C7C  C6C  113.0(17) . . ?
C9C C8C  C7C  115.8(18) . . ?
C8C C9C  C10C 114.4(17) . . ?
C9C C10C C11C 115.0(17) . . ?

