 
data_2_U_15ss
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C109 H117 Cl4.50 F4.50 N17 O14' 
_chemical_formula_weight          2134.21

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0192   0.0096
 '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'   0.0330   0.0189
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0517   0.0336
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0755   0.0553
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.3656   0.7105
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    22.404
_cell_length_b                    39.025
_cell_length_c                    26.435
_cell_angle_alpha                 90
_cell_angle_beta                  112.62
_cell_angle_gamma                 90
_cell_volume                      21335.2
_cell_formula_units_Z             8
_cell_measurement_temperature     130(2)
_cell_measurement_reflns_used     9210
_cell_measurement_theta_min       2.2642
_cell_measurement_theta_max       72.7519
 
_exptl_crystal_description        'prism'
_exptl_crystal_colour             'yellow'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.329          
_exptl_crystal_F_000              8952
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.1
_exptl_crystal_size_min           0.05
_exptl_absorpt_coefficient_mu     1.738
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'Multi-scan'
_exptl_absorpt_correction_T_min   0.4548
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       130(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    'Rigaku MM007 rotating anode'
_diffrn_measurement_device_type   'AFC11 goniometer'
_diffrn_measurement_method        'omega scan'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             41020
_diffrn_reflns_av_unetI/netI      0.1486
_diffrn_reflns_av_R_equivalents   0.1304
_diffrn_reflns_limit_h_min        -23
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -41
_diffrn_reflns_limit_k_max        37
_diffrn_reflns_limit_l_min        -27
_diffrn_reflns_limit_l_max        27
_diffrn_reflns_theta_min          2.264
_diffrn_reflns_theta_max          54.239
_diffrn_reflns_theta_full         54.239
_diffrn_measured_fraction_theta_max   0.986
_diffrn_measured_fraction_theta_full  0.986
_diffrn_reflns_Laue_measured_fraction_max    0.986
_diffrn_reflns_Laue_measured_fraction_full   0.986
_diffrn_reflns_point_group_measured_fraction_max   0.986
_diffrn_reflns_point_group_measured_fraction_full  0.986
_reflns_number_total              12863
_reflns_number_gt                 6213
_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        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction         'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution     'SHELXD (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'ShelXle (B. Dittrich, 2011)' 
_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)+(0.2000P)²] 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      'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef        0.00019(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          12863
_refine_ls_number_parameters      1346
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.2451
_refine_ls_R_factor_gt            0.1686
_refine_ls_wR_factor_ref          0.4563
_refine_ls_wR_factor_gt           0.3896
_refine_ls_goodness_of_fit_ref    1.250
_refine_ls_restrained_S_all       1.251
_refine_ls_shift/su_max           0.025
_refine_ls_shift/su_mean          0.005
 
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
Cl8 Cl 0.89222(17) 0.36130(9) 0.05908(13) 0.1160(12) Uani 1 1 d . . . . .
Cl10 Cl 1.01212(16) 0.37497(9) 0.14937(13) 0.1138(12) Uani 1 1 d . . . . .
Cl9 Cl 1.01315(17) 0.33724(8) 0.05564(13) 0.1082(12) Uani 1 1 d D . . . .
Cl1 Cl 0.4335(2) 0.19701(10) 0.21120(18) 0.1603(17) Uani 1 1 d D . . . .
Cl2 Cl 0.5000 0.13193(13) 0.2500 0.1339(19) Uani 1 2 d DS T P . .
F101 F 0.8418(3) 0.13383(14) 0.1571(2) 0.0900(19) Uani 1 1 d . . . . .
F102 F 0.9549(3) 0.02109(15) 0.1802(2) 0.0888(18) Uani 1 1 d . . . . .
F103 F 1.1798(3) 0.04900(15) 0.2362(2) 0.0940(19) Uani 1 1 d . . . . .
F100 F 1.0000 0.2033(2) 0.2500 0.092(3) Uani 1 2 d S T P . .
F105 F 1.1652(3) 0.15129(15) 0.2182(2) 0.0879(18) Uani 1 1 d . . . . .
O517 O 0.9764(4) 0.0934(2) 0.0616(3) 0.094(2) Uani 1 1 d . . . . .
O6 O 1.1875(4) -0.0765(2) 0.2288(3) 0.096(3) Uani 1 1 d . . . . .
C4 C 1.0524(5) 0.1254(2) 0.0481(4) 0.052(3) Uani 1 1 d . . . . .
H4A H 1.0977 0.1191 0.0627 0.063 Uiso 1 1 calc R U . . .
H4B H 1.0502 0.1502 0.0504 0.063 Uiso 1 1 calc R U . . .
O9 O 0.5686(4) 0.08647(19) 0.0425(3) 0.092(2) Uani 1 1 d . . . . .
O1 O 0.7362(5) 0.1082(2) -0.0133(3) 0.104(3) Uani 1 1 d . . . . .
O8 O 0.7237(4) -0.0122(2) 0.1079(3) 0.091(2) Uani 1 1 d . . . . .
O10 O 0.7257(4) 0.2440(2) 0.1013(3) 0.099(3) Uani 1 1 d . . . . .
O7 O 0.9669(3) -0.1318(2) 0.1753(3) 0.086(2) Uani 1 1 d . . . . .
O4 O 1.3994(4) 0.1532(2) 0.3137(4) 0.109(3) Uani 1 1 d . . . . .
N5 N 1.1025(5) 0.2106(3) 0.1778(4) 0.089(3) Uani 1 1 d . . . . .
O11 O 0.8864(4) 0.3425(2) 0.1869(3) 0.094(2) Uani 1 1 d . . . . .
N9 N 1.0392(5) -0.0316(2) 0.1982(3) 0.073(2) Uani 1 1 d . . . . .
N13 N 0.8893(5) 0.2359(2) 0.1879(4) 0.084(3) Uani 1 1 d . . . . .
O2 O 0.9734(4) 0.2658(2) 0.1069(3) 0.105(3) Uani 1 1 d . . . . .
N10 N 0.8234(5) 0.0134(2) 0.1418(3) 0.077(3) Uani 1 1 d . . . . .
H10 H 0.8421 0.0329 0.1518 0.093 Uiso 1 1 calc R U . . .
O508 O 0.9418(4) -0.0347(2) 0.0497(3) 0.103(3) Uani 1 1 d . . . . .
N11 N 0.7687(4) 0.0751(3) 0.1252(3) 0.080(3) Uani 1 1 d . . . . .
O3 O 1.2071(4) 0.3013(2) 0.2170(3) 0.103(2) Uani 1 1 d . . . . .
N6 N 1.2901(5) 0.1462(3) 0.2754(4) 0.094(3) Uani 1 1 d . . . . .
H6 H 1.2628 0.1297 0.2694 0.113 Uiso 1 1 calc R U . . .
N4 N 0.9768(5) 0.2079(3) 0.1078(4) 0.097(3) Uani 1 1 d . . . . .
H4 H 1.0017 0.1911 0.1237 0.117 Uiso 1 1 calc R U . . .
N12 N 0.7909(4) 0.1970(2) 0.1363(3) 0.079(2) Uani 1 1 d . . . . .
H12 H 0.8309 0.1923 0.1549 0.094 Uiso 1 1 calc R U . . .
N2 N 0.8459(5) 0.1162(2) 0.0323(3) 0.083(3) Uani 1 1 d . . . . .
H2 H 0.8826 0.1060 0.0465 0.099 Uiso 1 1 calc R U . . .
N506 N 1.0866(6) 0.0410(3) 0.0862(4) 0.084(3) Uani 1 1 d . . . . .
C25 C 1.0577(6) -0.0921(3) 0.1983(4) 0.084(3) Uani 1 1 d . . . . .
H25 H 1.0877 -0.1097 0.2034 0.101 Uiso 1 1 calc R U . . .
C26 C 0.9455(6) 0.2550(3) 0.2195(4) 0.069(3) Uani 1 1 d . . . . .
O5 O 1.4633(5) 0.0234(2) 0.3282(3) 0.097(2) Uani 1 1 d . . . . .
N3 N 0.9048(5) 0.1646(3) 0.0669(4) 0.090(3) Uani 1 1 d . . . . .
C29 C 1.0000 0.3092(4) 0.2500 0.096(6) Uani 1 2 d S T P . .
H29 H 1.0000 0.3331 0.2500 0.115 Uiso 1 2 calc R U P . .
C30 C 0.6337(6) 0.0795(3) 0.0713(4) 0.079(3) Uani 1 1 d . . . . .
C31 C 0.9301(6) -0.0112(3) 0.1705(4) 0.079(3) Uani 1 1 d . . . . .
C32 C 0.8407(5) -0.0500(3) 0.1429(4) 0.075(3) Uani 1 1 d . . . . .
H32 H 0.7965 -0.0541 0.1305 0.090 Uiso 1 1 calc R U . . .
N8 N 1.1666(5) -0.0199(2) 0.2326(3) 0.081(3) Uani 1 1 d . . . . .
H8 H 1.1350 -0.0059 0.2266 0.097 Uiso 1 1 calc R U . . .
N1 N 0.8638(5) 0.0458(3) 0.0306(4) 0.090(3) Uani 1 1 d . . . . .
C35 C 0.9687(6) 0.3454(3) 0.0981(5) 0.116(5) Uani 1 1 d D . . . .
H35 H 0.9641 0.3239 0.1154 0.139 Uiso 1 1 calc R U . . .
N509 N 0.9851(6) 0.0195(2) 0.0623(4) 0.091(3) Uani 1 1 d . . . . .
H509 H 0.9750 0.0409 0.0607 0.109 Uiso 1 1 calc R U . . .
C37 C 0.9493(6) -0.0711(3) 0.1723(4) 0.069(3) Uani 1 1 d . . . . .
C38 C 1.0000 0.2385(4) 0.2500 0.077(5) Uani 1 2 d S T P . .
C39 C 1.0782(5) -0.0587(3) 0.2066(4) 0.072(3) Uani 1 1 d . . . . .
C40 C 0.8659(8) 0.1830(5) -0.1022(7) 0.120(5) Uani 1 1 d . . . . .
H40 H 0.8324 0.1974 -0.1232 0.144 Uiso 1 1 calc R U . . .
C41 C 0.8259(6) 0.3607(3) 0.1616(5) 0.086(3) Uani 1 1 d . . . . .
H41A H 0.7965 0.3550 0.1793 0.103 Uiso 1 1 calc R U . . .
H41B H 0.8055 0.3551 0.1230 0.103 Uiso 1 1 calc R U . . .
C42 C 0.5000 0.1753(4) 0.2500 0.228(14) Uani 1 2 d DS T P . .
H42 H 0.4852 0.1753 0.2804 0.273 Uiso 0.5 1 calc R U P . .
C43 C 1.2287(8) -0.0050(3) 0.2517(5) 0.091(4) Uani 1 1 d . . . . .
C44 C 0.7501(6) 0.1687(3) 0.1191(4) 0.077(3) Uani 1 1 d . . . . .
N100 N 1.0536(5) 0.1198(2) 0.1312(5) 0.103(3) Uani 1 1 d . . . . .
H100 H 1.0817 0.1361 0.1407 0.124 Uiso 1 1 calc R U . . .
C46 C 1.3001(6) 0.2100(4) 0.2762(5) 0.099(4) Uani 1 1 d . . . . .
H46 H 1.3444 0.2092 0.2967 0.119 Uiso 1 1 calc R U . . .
C47 C 0.7473(7) 0.0377(4) -0.0080(5) 0.095(4) Uani 1 1 d . . . . .
H47 H 0.7062 0.0473 -0.0209 0.114 Uiso 1 1 calc R U . . .
N7 N 1.2964(5) 0.0809(3) 0.2754(3) 0.081(3) Uani 1 1 d . . . . .
C49 C 0.5290(6) 0.0591(3) 0.0200(5) 0.091(4) Uani 1 1 d . . . . .
H49A H 0.5234 0.0456 0.0487 0.110 Uiso 1 1 calc R U . . .
H49B H 0.5484 0.0445 0.0007 0.110 Uiso 1 1 calc R U . . .
C50 C 0.6851(6) 0.1727(3) 0.0922(5) 0.078(3) Uani 1 1 d . . . . .
H50 H 0.6670 0.1944 0.0837 0.094 Uiso 1 1 calc R U . . .
C51 C 0.7383(5) 0.1075(3) 0.1123(4) 0.075(3) Uani 1 1 d . . . . .
C52 C 1.4108(8) 0.0442(4) 0.3132(5) 0.098(4) Uani 1 1 d . . . . .
C53 C 0.8305(6) 0.2886(3) 0.1550(4) 0.084(3) Uani 1 1 d . . . . .
H53 H 0.7919 0.2990 0.1327 0.101 Uiso 1 1 calc R U . . .
C54 C 0.8439(6) 0.3980(3) 0.1693(5) 0.093(4) Uani 1 1 d . . . . .
H54 H 0.8693 0.4038 0.1474 0.111 Uiso 1 1 calc R U . . .
C55 C 0.9737(6) -0.0391(3) 0.1815(4) 0.078(3) Uani 1 1 d . . . . .
C56 C 1.3452(7) -0.0097(3) 0.2885(4) 0.093(4) Uani 1 1 d . . . . .
H56 H 1.3825 -0.0229 0.2990 0.112 Uiso 1 1 calc R U . . .
C57 C 1.2597(7) 0.1789(3) 0.2602(5) 0.084(3) Uani 1 1 d . . . . .
C58 C 1.0785(7) -0.0210(3) 0.0854(5) 0.101(4) Uani 1 1 d . . . . .
H58 H 1.0536 -0.0408 0.0791 0.122 Uiso 1 1 calc R U . . .
C59 C 1.0736(6) 0.2404(4) 0.1602(5) 0.083(3) Uani 1 1 d . . . . .
N505 N 1.1849(6) 0.0676(3) 0.1046(4) 0.097(3) Uani 1 1 d . . . . .
H505 H 1.1645 0.0863 0.1046 0.117 Uiso 1 1 calc R U . . .
C61 C 1.2278(7) 0.1356(4) 0.1156(6) 0.140(6) Uani 1 1 d . . . . .
H61A H 1.1849 0.1316 0.0892 0.210 Uiso 1 1 calc R U . . .
H61B H 1.2278 0.1341 0.1519 0.210 Uiso 1 1 calc R U . . .
H61C H 1.2421 0.1579 0.1101 0.210 Uiso 1 1 calc R U . . .
C62 C 1.0192(8) -0.2235(3) 0.1815(6) 0.137(6) Uani 1 1 d . . . . .
H62A H 1.0520 -0.2226 0.2179 0.205 Uiso 1 1 calc R U . . .
H62B H 0.9964 -0.2449 0.1764 0.205 Uiso 1 1 calc R U . . .
H62C H 1.0390 -0.2217 0.1552 0.205 Uiso 1 1 calc R U . . .
C63 C 0.8821(7) 0.4079(3) 0.2291(6) 0.128(5) Uani 1 1 d . . . . .
H63A H 0.8921 0.4319 0.2313 0.192 Uiso 1 1 calc R U . . .
H63B H 0.8568 0.4030 0.2503 0.192 Uiso 1 1 calc R U . . .
H63C H 0.9216 0.3949 0.2431 0.192 Uiso 1 1 calc R U . . .
C64 C 0.7784(6) 0.1375(3) 0.1293(5) 0.086(3) Uani 1 1 d . . . . .
C65 C 1.0110(6) -0.1605(3) 0.1813(5) 0.084(3) Uani 1 1 d . . . . .
H65A H 1.0455 -0.1602 0.2175 0.100 Uiso 1 1 calc R U . . .
H65B H 1.0301 -0.1591 0.1541 0.100 Uiso 1 1 calc R U . . .
C66 C 1.0054(7) 0.2390(4) 0.1220(6) 0.093(4) Uani 1 1 d . . . . .
C67 C 1.5717(7) -0.0136(4) 0.4039(6) 0.146(6) Uani 1 1 d . . . . .
H67A H 1.5723 -0.0023 0.4363 0.218 Uiso 1 1 calc R U . . .
H67B H 1.5313 -0.0254 0.3865 0.218 Uiso 1 1 calc R U . . .
H67C H 1.6066 -0.0298 0.4136 0.218 Uiso 1 1 calc R U . . .
C68 C 0.8676(7) 0.2219(3) 0.0453(5) 0.088(4) Uani 1 1 d . . . . .
H68 H 0.8753 0.2453 0.0506 0.106 Uiso 1 1 calc R U . . .
C69 C 0.8369(7) 0.2527(3) 0.1589(5) 0.083(3) Uani 1 1 d . . . . .
C70 C 0.9451(6) 0.2912(3) 0.2184(4) 0.082(3) Uani 1 1 d . . . . .
C71 C 1.3534(8) 0.0970(3) 0.2968(5) 0.089(4) Uani 1 1 d . . . . .
C72 C 1.3410(7) 0.1136(4) 0.1492(6) 0.127(5) Uani 1 1 d . . . . .
H72A H 1.3680 0.0962 0.1436 0.190 Uiso 1 1 calc R U . . .
H72B H 1.3565 0.1358 0.1441 0.190 Uiso 1 1 calc R U . . .
H72C H 1.3422 0.1119 0.1859 0.190 Uiso 1 1 calc R U . . .
C73 C 1.1821(7) 0.0068(5) 0.1105(5) 0.110(5) Uani 1 1 d . . . . .
H73 H 1.2269 0.0055 0.1223 0.132 Uiso 1 1 calc R U . . .
C74 C 0.9937(6) -0.0998(3) 0.1825(4) 0.082(3) Uani 1 1 d . . . . .
C75 C 0.7590(5) 0.0136(4) 0.1193(4) 0.086(4) Uani 1 1 d . . . . .
C76 C 1.2027(6) 0.2422(3) 0.2259(5) 0.085(3) Uani 1 1 d . . . . .
C77 C 0.7763(7) 0.2316(3) 0.1277(5) 0.075(3) Uani 1 1 d . . . . .
C78 C 1.1666(6) 0.2116(3) 0.2120(4) 0.081(3) Uani 1 1 d . . . . .
C79 C 1.1975(5) 0.1812(3) 0.2302(4) 0.077(3) Uani 1 1 d . . . . .
C80 C 0.6719(5) 0.1104(3) 0.0858(4) 0.077(3) Uani 1 1 d . . . . .
C81 C 0.6468(6) 0.1443(3) 0.0778(4) 0.084(3) Uani 1 1 d . . . . .
H81 H 0.6022 0.1472 0.0620 0.101 Uiso 1 1 calc R U . . .
C82 C 1.2062(7) 0.3873(3) 0.1575(5) 0.129(5) Uani 1 1 d . . . . .
H82A H 1.2396 0.4042 0.1653 0.194 Uiso 1 1 calc R U . . .
H82B H 1.1929 0.3799 0.1202 0.194 Uiso 1 1 calc R U . . .
H82C H 1.1698 0.3969 0.1632 0.194 Uiso 1 1 calc R U . . .
C83 C 0.9710(7) -0.1932(3) 0.1734(5) 0.096(4) Uani 1 1 d . . . . .
H83 H 0.9508 -0.1945 0.2004 0.116 Uiso 1 1 calc R U . . .
C84 C 1.1021(5) 0.2714(3) 0.1684(5) 0.087(4) Uani 1 1 d . . . . .
H84 H 1.0794 0.2911 0.1523 0.105 Uiso 1 1 calc R U . . .
O504 O 1.2835(5) 0.0490(3) 0.1179(6) 0.185(6) Uani 1 1 d . . . . .
C86 C 0.8644(6) -0.0155(3) 0.1509(4) 0.076(3) Uani 1 1 d . . . . .
C87 C 0.6628(6) 0.0490(3) 0.0830(4) 0.077(3) Uani 1 1 d . . . . .
H87 H 0.6393 0.0287 0.0738 0.092 Uiso 1 1 calc R U . . .
C88 C 0.7279(5) 0.0490(3) 0.1089(4) 0.074(3) Uani 1 1 d . . . . .
C89 C 0.8007(8) 0.0580(3) 0.0103(5) 0.096(4) Uani 1 1 d . . . . .
C90 C 1.2938(7) 0.0459(3) 0.2728(5) 0.090(4) Uani 1 1 d . . . . .
C91 C 1.1436(7) -0.0223(4) 0.1021(5) 0.101(4) Uani 1 1 d . . . . .
H91 H 1.1635 -0.0437 0.1082 0.121 Uiso 1 1 calc R U . . .
C92 C 1.3504(6) 0.0262(3) 0.2919(4) 0.081(3) Uani 1 1 d . . . . .
C93 C 1.2672(7) 0.2402(3) 0.2585(5) 0.090(4) Uani 1 1 d . . . . .
H93 H 1.2901 0.2606 0.2693 0.108 Uiso 1 1 calc R U . . .
C94 C 0.7943(7) 0.1738(4) 0.0047(5) 0.102(4) Uani 1 1 d . . . . .
H94 H 0.7533 0.1654 -0.0162 0.122 Uiso 1 1 calc R U . . .
C95 C 0.7789(7) 0.4186(3) 0.1472(5) 0.105(4) Uani 1 1 d . . . . .
H95A H 0.7881 0.4428 0.1513 0.157 Uiso 1 1 calc R U . . .
H95B H 0.7556 0.4134 0.1092 0.157 Uiso 1 1 calc R U . . .
H95C H 0.7532 0.4124 0.1676 0.157 Uiso 1 1 calc R U . . .
C96 C 0.2682(8) 0.2387(4) 0.1121(6) 0.143(5) Uani 1 1 d . . . . .
H96A H 0.2772 0.2184 0.1344 0.214 Uiso 1 1 calc R U . . .
H96B H 0.2941 0.2386 0.0904 0.214 Uiso 1 1 calc R U . . .
H96C H 0.2784 0.2586 0.1352 0.214 Uiso 1 1 calc R U . . .
C97 C 1.1798(7) 0.3309(3) 0.1829(5) 0.111(4) Uani 1 1 d . . . . .
H97A H 1.1440 0.3400 0.1908 0.133 Uiso 1 1 calc R U . . .
H97B H 1.1639 0.3246 0.1445 0.133 Uiso 1 1 calc R U . . .
C98 C 0.9136(6) 0.1974(4) 0.0718(5) 0.089(4) Uani 1 1 d . . . . .
C99 C 0.8839(7) 0.3079(3) 0.1858(5) 0.081(3) Uani 1 1 d . . . . .
C100 C 1.1501(6) -0.0533(4) 0.2224(4) 0.082(3) Uani 1 1 d . . . . .
C101 C 0.9195(10) 0.1965(4) -0.0603(8) 0.120(6) Uani 1 1 d . . . . .
H101 H 0.9202 0.2198 -0.0525 0.144 Uiso 1 1 calc R U . . .
C102 C 1.0249(7) 0.1158(3) -0.0083(6) 0.100(4) Uani 1 1 d . . . . .
H102 H 1.0082 0.0923 -0.0119 0.120 Uiso 1 1 calc R U . . .
C103 C 1.1672(7) 0.2724(3) 0.2022(5) 0.093(4) Uani 1 1 d . . . . .
C104 C 0.9736(7) 0.1758(4) -0.0288(5) 0.109(4) Uani 1 1 d . . . . .
H104 H 1.0106 0.1857 -0.0030 0.131 Uiso 1 1 calc R U . . .
C105 C 1.5267(7) 0.0403(3) 0.3491(6) 0.113(4) Uani 1 1 d . . . . .
H10A H 1.5311 0.0544 0.3806 0.135 Uiso 1 1 calc R U . . .
H10B H 1.5312 0.0548 0.3211 0.135 Uiso 1 1 calc R U . . .
C106 C 0.9226(7) -0.1955(3) 0.1185(5) 0.112(4) Uani 1 1 d . . . . .
H10C H 0.8982 -0.2162 0.1146 0.168 Uiso 1 1 calc R U . . .
H10D H 0.8940 -0.1761 0.1115 0.168 Uiso 1 1 calc R U . . .
H10E H 0.9433 -0.1955 0.0927 0.168 Uiso 1 1 calc R U . . .
C107 C 0.8170(8) -0.0110(3) 0.0139(4) 0.105(4) Uani 1 1 d . . . . .
H107 H 0.8236 -0.0346 0.0170 0.127 Uiso 1 1 calc R U . . .
C108 C 1.1482(9) 0.0389(4) 0.0997(4) 0.099(4) Uani 1 1 d . . . . .
C109 C 1.0513(7) 0.0110(4) 0.0784(4) 0.085(3) Uani 1 1 d . . . . .
C111 C 1.2329(7) 0.0296(3) 0.2534(4) 0.078(3) Uani 1 1 d . . . . .
C112 C 0.8479(8) 0.1518(3) 0.0345(5) 0.094(4) Uani 1 1 d . . . . .
C113 C 0.7922(7) 0.0951(4) 0.0103(5) 0.097(4) Uani 1 1 d . . . . .
C114 C 1.4122(7) 0.0794(3) 0.3154(4) 0.087(4) Uani 1 1 d . . . . .
H114 H 1.4513 0.0912 0.3290 0.105 Uiso 1 1 calc R U . . .
C115 C 0.8691(8) 0.0124(4) 0.0304(5) 0.093(4) Uani 1 1 d . . . . .
C116 C 1.0264(8) 0.1125(4) 0.0780(6) 0.108(5) Uani 1 1 d . . . . .
C117 C 0.8825(6) -0.0763(3) 0.1532(4) 0.084(3) Uani 1 1 d . . . . .
H117 H 0.8665 -0.0986 0.1476 0.101 Uiso 1 1 calc R U . . .
C118 C 1.2861(8) -0.0256(3) 0.2702(5) 0.093(4) Uani 1 1 d . . . . .
H118 H 1.2833 -0.0494 0.2697 0.112 Uiso 1 1 calc R U . . .
C119 C 0.7550(7) 0.0032(4) -0.0072(4) 0.102(4) Uani 1 1 d . . . . .
H119 H 0.7190 -0.0111 -0.0208 0.122 Uiso 1 1 calc R U . . .
C120 C 1.0151(6) 0.1243(3) 0.2074(5) 0.106(4) Uani 1 1 d . . . . .
H12A H 0.9761 0.1357 0.1831 0.128 Uiso 1 1 calc R U . . .
H12B H 1.0469 0.1417 0.2261 0.128 Uiso 1 1 calc R U . . .
C121 C 0.4642(7) 0.0719(3) -0.0194(5) 0.098(4) Uani 1 1 d . . . . .
H121 H 0.4722 0.0868 -0.0459 0.118 Uiso 1 1 calc R U . . .
C122 C 0.0033(12) 0.2983(6) -0.0726(8) 0.257(15) Uani 1 1 d . . . . .
H12C H -0.0034 0.3174 -0.0969 0.386 Uiso 1 1 calc R U . . .
H12D H -0.0121 0.2777 -0.0936 0.386 Uiso 1 1 calc R U . . .
H12E H -0.0198 0.3019 -0.0491 0.386 Uiso 1 1 calc R U . . .
C123 C 1.0396(7) 0.1025(3) 0.1763(6) 0.129(5) Uani 1 1 d . . . . .
H12G H 1.0085 0.0843 0.1603 0.155 Uiso 1 1 calc R U . . .
H12H H 1.0792 0.0919 0.2012 0.155 Uiso 1 1 calc R U . . .
C124 C 0.9701(7) 0.1406(3) -0.0372(5) 0.092(4) Uani 1 1 d . . . . .
C125 C 1.2910(6) 0.3429(3) 0.1883(6) 0.119(5) Uani 1 1 d . . . . .
H12X H 1.3232 0.3605 0.1967 0.178 Uiso 1 1 calc R U . . .
H12Y H 1.3077 0.3239 0.2127 0.178 Uiso 1 1 calc R U . . .
H12Z H 1.2796 0.3354 0.1512 0.178 Uiso 1 1 calc R U . . .
C127 C 0.8083(8) 0.2083(4) 0.0097(5) 0.108(4) Uani 1 1 d . . . . .
H127 H 0.7767 0.2235 -0.0117 0.129 Uiso 1 1 calc R U . . .
C128 C 0.9155(8) 0.1275(3) -0.0789(6) 0.103(4) Uani 1 1 d . . . . .
H128 H 0.9137 0.1040 -0.0852 0.124 Uiso 1 1 calc R U . . .
C129 C 1.3542(9) 0.1350(3) 0.2977(5) 0.094(4) Uani 1 1 d . . . . .
C130 C 1.2316(6) 0.3568(3) 0.1953(5) 0.091(4) Uani 1 1 d . . . . .
H130 H 1.2439 0.3645 0.2332 0.110 Uiso 1 1 calc R U . . .
C515 C 0.1701(14) 0.2661(6) 0.0372(9) 0.192(8) Uani 1 1 d . . . . .
H51A H 0.1923 0.2664 0.0121 0.231 Uiso 1 1 calc R U . . .
H51B H 0.1808 0.2874 0.0577 0.231 Uiso 1 1 calc R U . . .
C507 C 0.9367(7) -0.0034(4) 0.0494(5) 0.090(4) Uani 1 1 d . . . . .
C513 C 0.4186(6) 0.0426(3) -0.0522(5) 0.117(4) Uani 1 1 d . . . . .
H51K H 0.4403 0.0290 -0.0702 0.176 Uiso 1 1 calc R U . . .
H51L H 0.4074 0.0284 -0.0275 0.176 Uiso 1 1 calc R U . . .
H51M H 0.3801 0.0523 -0.0790 0.176 Uiso 1 1 calc R U . . .
C501 C 1.2729(8) 0.1090(4) 0.1090(6) 0.111(5) Uani 1 1 d . . . . .
C512 C 0.4296(7) 0.0929(4) 0.0087(6) 0.128(5) Uani 1 1 d . . . . .
H51D H 0.3888 0.1005 -0.0179 0.193 Uiso 1 1 calc R U . . .
H51E H 0.4225 0.0792 0.0360 0.193 Uiso 1 1 calc R U . . .
H51F H 0.4555 0.1125 0.0258 0.193 Uiso 1 1 calc R U . . .
C502 C 1.2473(10) 0.0728(5) 0.1097(7) 0.135(6) Uani 1 1 d . . . . .
C514 C 0.1018(12) 0.2670(5) 0.0045(9) 0.184(9) Uani 1 1 d . . . . .
H51N H 0.0795 0.2685 0.0294 0.220 Uiso 1 1 calc R U . . .
H51O H 0.0903 0.2451 -0.0141 0.220 Uiso 1 1 calc R U . . .
C500 C 0.8622(8) 0.1477(5) -0.1127(7) 0.133(5) Uani 1 1 d . . . . .
H500 H 0.8267 0.1380 -0.1404 0.160 Uiso 1 1 calc R U . . .
C503 C 1.2713(6) 0.1144(4) 0.0509(5) 0.145(6) Uani 1 1 d . . . . .
H50A H 1.2279 0.1115 0.0246 0.218 Uiso 1 1 calc R U . . .
H50B H 1.2859 0.1372 0.0478 0.218 Uiso 1 1 calc R U . . .
H50C H 1.2991 0.0980 0.0439 0.218 Uiso 1 1 calc R U . . .
C516 C 1.0000 0.1019(5) 0.2500 0.118(6) Uani 1 2 d S T P . .
H51P H 1.0368 0.0873 0.2692 0.141 Uiso 0.5 1 calc R U P . .
H51Q H 0.9632 0.0873 0.2308 0.141 Uiso 0.5 1 calc R U P . .
C510 C 1.5792(6) 0.0119(4) 0.3658(6) 0.110(4) Uani 1 1 d . . . . .
H510 H 1.6214 0.0230 0.3839 0.133 Uiso 1 1 calc R U . . .
C511 C 1.5785(9) -0.0054(5) 0.3142(7) 0.204(9) Uani 1 1 d . . . . .
H51G H 1.5834 0.0115 0.2898 0.306 Uiso 1 1 calc R U . . .
H51H H 1.6134 -0.0216 0.3236 0.306 Uiso 1 1 calc R U . . .
H51I H 1.5381 -0.0172 0.2965 0.306 Uiso 1 1 calc R U . . .
C920 C 1.0783(6) 0.1178(3) -0.0296(5) 0.108(4) Uani 1 1 d . . . . .
H92A H 1.0617 0.1115 -0.0676 0.163 Uiso 1 1 calc R U . . .
H92B H 1.0948 0.1408 -0.0255 0.163 Uiso 1 1 calc R U . . .
H92C H 1.1125 0.1024 -0.0091 0.163 Uiso 1 1 calc R U . . .
C940 C 0.1974(11) 0.2393(5) 0.0748(8) 0.177(8) Uani 1 1 d . . . . .
H94A H 0.1887 0.2183 0.0537 0.213 Uiso 1 1 calc R U . . .
H94B H 0.1731 0.2381 0.0982 0.213 Uiso 1 1 calc R U . . .
C666 C 0.0743(16) 0.2947(6) -0.0384(10) 0.251(14) Uani 1 1 d . . . . .
H66A H 0.0882 0.3164 -0.0197 0.301 Uiso 1 1 calc R U . . .
H66B H 0.0958 0.2925 -0.0638 0.301 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
Cl8 C35 1.739(13) . ?
Cl10 C35 1.762(13) . ?
Cl9 C35 1.791(11) . ?
Cl1 C42 1.678(8) . ?
Cl2 C42 1.693(15) . ?
F101 C64 1.333(13) . ?
F102 C31 1.360(11) . ?
F103 C111 1.334(12) . ?
F100 C38 1.374(14) . ?
F105 C79 1.346(11) . ?
O517 C116 1.274(16) . ?
O6 C100 1.201(13) . ?
C4 C116 1.252(18) . ?
C4 C102 1.428(15) . ?
O9 C49 1.371(12) . ?
O9 C30 1.389(12) . ?
O1 C113 1.274(13) . ?
O8 C75 1.242(13) . ?
O10 C77 1.183(13) . ?
O7 C74 1.367(12) . ?
O7 C65 1.461(11) . ?
O4 C129 1.177(14) . ?
N5 C59 1.323(13) . ?
N5 C78 1.373(13) . ?
O11 C99 1.352(11) . ?
O11 C41 1.445(12) . ?
N9 C39 1.332(12) . ?
N9 C55 1.390(12) . ?
N13 C69 1.304(13) . ?
N13 C26 1.424(12) . ?
O2 C66 1.245(14) . ?
N10 C75 1.334(12) . ?
N10 C86 1.415(13) . ?
O508 C507 1.226(13) . ?
N11 C88 1.324(12) . ?
N11 C51 1.416(12) . ?
O3 C103 1.397(12) . ?
O3 C97 1.448(12) . ?
N6 C129 1.395(16) . ?
N6 C57 1.432(14) . ?
N4 C66 1.356(13) . ?
N4 C98 1.428(14) . ?
N12 C77 1.387(13) . ?
N12 C44 1.393(13) . ?
N2 C112 1.389(13) . ?
N2 C113 1.388(14) . ?
N506 C108 1.290(16) . ?
N506 C109 1.382(14) . ?
C25 C74 1.365(14) . ?
C25 C39 1.374(13) . ?
C26 C38 1.340(12) . ?
C26 C70 1.416(13) . ?
O5 C52 1.357(13) . ?
O5 C105 1.467(14) . ?
N3 C98 1.296(13) . ?
N3 C112 1.328(14) . ?
C29 C70 1.384(12) . ?
C29 C70 1.384(12) 2_755 ?
C30 C87 1.333(14) . ?
C30 C80 1.441(14) . ?
C31 C86 1.370(14) . ?
C31 C55 1.418(15) . ?
C32 C117 1.345(14) . ?
C32 C86 1.432(14) . ?
N8 C100 1.353(13) . ?
N8 C43 1.411(14) . ?
N1 C115 1.310(14) . ?
N1 C89 1.389(15) . ?
N509 C507 1.345(14) . ?
N509 C109 1.417(14) . ?
C37 C55 1.346(13) . ?
C37 C117 1.400(14) . ?
C37 C74 1.452(14) . ?
C38 C26 1.340(12) 2_755 ?
C39 C100 1.515(15) . ?
C40 C101 1.387(19) . ?
C40 C500 1.402(19) . ?
C41 C54 1.505(13) . ?
C42 Cl1 1.678(8) 2_655 ?
C43 C111 1.353(14) . ?
C43 C118 1.432(16) . ?
C44 C64 1.352(14) . ?
C44 C50 1.363(14) . ?
N100 C116 1.331(14) . ?
N100 C123 1.506(14) . ?
C46 C93 1.373(14) . ?
C46 C57 1.475(15) . ?
C47 C119 1.357(16) . ?
C47 C89 1.360(16) . ?
N7 C71 1.339(14) . ?
N7 C90 1.365(13) . ?
C49 C121 1.510(15) . ?
C50 C81 1.363(13) . ?
C51 C80 1.384(13) . ?
C51 C64 1.436(14) . ?
C52 C114 1.376(15) . ?
C52 C92 1.435(16) . ?
C53 C99 1.383(14) . ?
C53 C69 1.410(14) . ?
C54 C63 1.529(15) . ?
C54 C95 1.567(15) . ?
C56 C118 1.371(15) . ?
C56 C92 1.403(14) . ?
C57 C79 1.314(14) . ?
C58 C91 1.351(16) . ?
C58 C109 1.373(15) . ?
C59 C84 1.347(14) . ?
C59 C66 1.474(16) . ?
N505 C108 1.365(15) . ?
N505 C502 1.368(19) . ?
C61 C501 1.504(17) . ?
C62 C83 1.561(16) . ?
C65 C83 1.528(14) . ?
C67 C510 1.471(16) . ?
C68 C98 1.383(15) . ?
C68 C127 1.404(16) . ?
C69 C77 1.530(16) . ?
C70 C99 1.461(15) . ?
C71 C114 1.396(15) . ?
C71 C129 1.483(16) . ?
C72 C501 1.498(17) . ?
C73 C91 1.394(16) . ?
C73 C108 1.435(17) . ?
C75 C88 1.524(16) . ?
C76 C93 1.371(15) . ?
C76 C78 1.411(14) . ?
C76 C103 1.424(16) . ?
C78 C79 1.363(14) . ?
C80 C81 1.422(14) . ?
C82 C130 1.513(14) . ?
C83 C106 1.443(15) . ?
C84 C103 1.388(15) . ?
O504 C502 1.197(17) . ?
C87 C88 1.351(14) . ?
C89 C113 1.459(17) . ?
C90 C92 1.402(15) . ?
C90 C111 1.413(15) . ?
C94 C127 1.377(16) . ?
C94 C112 1.441(17) . ?
C96 C940 1.51(2) . ?
C97 C130 1.480(14) . ?
C101 C104 1.429(17) . ?
C102 C920 1.507(15) . ?
C102 C124 1.517(16) . ?
C104 C124 1.390(16) . ?
C105 C510 1.551(16) . ?
C107 C119 1.395(16) . ?
C107 C115 1.413(16) . ?
C115 C507 1.532(17) . ?
C120 C123 1.431(15) . ?
C120 C516 1.562(15) . ?
C121 C512 1.505(15) . ?
C121 C513 1.556(15) . ?
C122 C666 1.50(3) . ?
C124 C128 1.391(16) . ?
C125 C130 1.511(15) . ?
C128 C500 1.422(18) . ?
C515 C940 1.41(2) . ?
C515 C514 1.44(3) . ?
C501 C502 1.52(2) . ?
C501 C503 1.538(16) . ?
C514 C666 1.52(2) . ?
C516 C120 1.562(15) 2_755 ?
C510 C511 1.518(18) . ?
 
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
C116 C4 C102 115.8(12) . . ?
C49 O9 C30 117.0(9) . . ?
C74 O7 C65 116.4(9) . . ?
C59 N5 C78 117.1(11) . . ?
C99 O11 C41 117.1(9) . . ?
C39 N9 C55 115.6(9) . . ?
C69 N13 C26 118.5(10) . . ?
C75 N10 C86 127.1(11) . . ?
C88 N11 C51 113.6(9) . . ?
C103 O3 C97 113.4(10) . . ?
C129 N6 C57 134.4(11) . . ?
C66 N4 C98 133.0(12) . . ?
C77 N12 C44 129.3(10) . . ?
C112 N2 C113 128.3(12) . . ?
C108 N506 C109 118.5(12) . . ?
C74 C25 C39 120.2(11) . . ?
C38 C26 C70 119.3(12) . . ?
C38 C26 N13 119.9(10) . . ?
C70 C26 N13 120.8(10) . . ?
C52 O5 C105 116.4(10) . . ?
C98 N3 C112 120.5(12) . . ?
C70 C29 C70 119.0(15) . 2_755 ?
C87 C30 O9 128.2(11) . . ?
C87 C30 C80 119.8(11) . . ?
O9 C30 C80 111.9(11) . . ?
F102 C31 C86 119.2(12) . . ?
F102 C31 C55 118.3(11) . . ?
C86 C31 C55 122.6(12) . . ?
C117 C32 C86 119.9(11) . . ?
C100 N8 C43 128.6(11) . . ?
C115 N1 C89 114.8(12) . . ?
Cl8 C35 Cl10 110.4(7) . . ?
Cl8 C35 Cl9 110.5(6) . . ?
Cl10 C35 Cl9 108.9(7) . . ?
C507 N509 C109 124.6(12) . . ?
C55 C37 C117 120.3(12) . . ?
C55 C37 C74 118.7(11) . . ?
C117 C37 C74 121.0(10) . . ?
C26 C38 C26 122.7(14) . 2_755 ?
C26 C38 F100 118.7(7) . . ?
C26 C38 F100 118.7(7) 2_755 . ?
N9 C39 C25 124.7(10) . . ?
N9 C39 C100 119.7(11) . . ?
C25 C39 C100 115.4(12) . . ?
C101 C40 C500 119.9(16) . . ?
O11 C41 C54 104.9(9) . . ?
Cl1 C42 Cl1 119.4(9) . 2_655 ?
Cl1 C42 Cl2 120.3(5) . . ?
Cl1 C42 Cl2 120.3(5) 2_655 . ?
C111 C43 N8 117.9(14) . . ?
C111 C43 C118 120.5(13) . . ?
N8 C43 C118 121.6(11) . . ?
C64 C44 C50 122.1(12) . . ?
C64 C44 N12 116.8(11) . . ?
C50 C44 N12 121.1(11) . . ?
C116 N100 C123 126.2(13) . . ?
C93 C46 C57 114.7(12) . . ?
C119 C47 C89 119.0(13) . . ?
C71 N7 C90 120.3(11) . . ?
O9 C49 C121 109.3(9) . . ?
C81 C50 C44 119.0(11) . . ?
C80 C51 N11 121.1(11) . . ?
C80 C51 C64 121.0(12) . . ?
N11 C51 C64 117.9(9) . . ?
O5 C52 C114 125.6(14) . . ?
O5 C52 C92 113.7(12) . . ?
C114 C52 C92 120.6(13) . . ?
C99 C53 C69 117.3(11) . . ?
C41 C54 C63 113.4(10) . . ?
C41 C54 C95 106.5(10) . . ?
C63 C54 C95 109.1(10) . . ?
C37 C55 N9 123.9(12) . . ?
C37 C55 C31 118.4(11) . . ?
N9 C55 C31 117.6(10) . . ?
C118 C56 C92 121.3(13) . . ?
C79 C57 N6 120.6(12) . . ?
C79 C57 C46 120.6(12) . . ?
N6 C57 C46 118.7(11) . . ?
C91 C58 C109 116.5(14) . . ?
N5 C59 C84 126.5(11) . . ?
N5 C59 C66 116.5(12) . . ?
C84 C59 C66 116.5(12) . . ?
C108 N505 C502 133.4(14) . . ?
F101 C64 C44 121.6(11) . . ?
F101 C64 C51 119.4(11) . . ?
C44 C64 C51 118.9(12) . . ?
O7 C65 C83 106.8(9) . . ?
O2 C66 N4 120.8(13) . . ?
O2 C66 C59 120.4(12) . . ?
N4 C66 C59 118.6(13) . . ?
C98 C68 C127 114.0(11) . . ?
N13 C69 C53 125.8(12) . . ?
N13 C69 C77 117.3(11) . . ?
C53 C69 C77 116.9(12) . . ?
C29 C70 C26 119.8(12) . . ?
C29 C70 C99 123.0(10) . . ?
C26 C70 C99 117.1(11) . . ?
N7 C71 C114 122.4(11) . . ?
N7 C71 C129 118.7(14) . . ?
C114 C71 C129 118.9(14) . . ?
C91 C73 C108 115.6(13) . . ?
C25 C74 O7 126.5(12) . . ?
C25 C74 C37 116.9(11) . . ?
O7 C74 C37 116.6(10) . . ?
O8 C75 N10 125.5(13) . . ?
O8 C75 C88 119.1(9) . . ?
N10 C75 C88 115.4(12) . . ?
C93 C76 C78 118.3(12) . . ?
C93 C76 C103 126.8(12) . . ?
C78 C76 C103 114.9(12) . . ?
O10 C77 N12 127.4(11) . . ?
O10 C77 C69 123.3(11) . . ?
N12 C77 C69 109.3(12) . . ?
C79 C78 N5 118.1(12) . . ?
C79 C78 C76 118.9(11) . . ?
N5 C78 C76 122.9(12) . . ?
C57 C79 F105 115.7(11) . . ?
C57 C79 C78 123.2(12) . . ?
F105 C79 C78 121.1(10) . . ?
C51 C80 C81 115.9(11) . . ?
C51 C80 C30 118.8(12) . . ?
C81 C80 C30 125.3(11) . . ?
C50 C81 C80 123.0(11) . . ?
C106 C83 C65 111.3(10) . . ?
C106 C83 C62 107.8(10) . . ?
C65 C83 C62 105.9(11) . . ?
C59 C84 C103 116.4(12) . . ?
C31 C86 N10 119.9(11) . . ?
C31 C86 C32 117.1(12) . . ?
N10 C86 C32 122.9(10) . . ?
C30 C87 C88 116.9(11) . . ?
N11 C88 C87 129.8(11) . . ?
N11 C88 C75 115.3(10) . . ?
C87 C88 C75 114.9(11) . . ?
C47 C89 N1 124.3(12) . . ?
C47 C89 C113 118.8(14) . . ?
N1 C89 C113 116.9(14) . . ?
N7 C90 C92 121.2(13) . . ?
N7 C90 C111 119.0(12) . . ?
C92 C90 C111 119.7(12) . . ?
C58 C91 C73 123.1(13) . . ?
C56 C92 C90 119.0(12) . . ?
C56 C92 C52 123.8(13) . . ?
C90 C92 C52 117.2(12) . . ?
C76 C93 C46 124.1(13) . . ?
C127 C94 C112 114.8(13) . . ?
O3 C97 C130 107.5(10) . . ?
N3 C98 C68 125.3(12) . . ?
N3 C98 N4 115.1(13) . . ?
C68 C98 N4 119.6(12) . . ?
O11 C99 C53 125.2(11) . . ?
O11 C99 C70 114.3(11) . . ?
C53 C99 C70 120.5(10) . . ?
O6 C100 N8 125.2(12) . . ?
O6 C100 C39 123.0(12) . . ?
N8 C100 C39 111.6(12) . . ?
C40 C101 C104 122.1(15) . . ?
C4 C102 C920 106.9(11) . . ?
C4 C102 C124 107.4(10) . . ?
C920 C102 C124 112.6(10) . . ?
C84 C103 O3 127.1(13) . . ?
C84 C103 C76 122.0(12) . . ?
O3 C103 C76 110.8(12) . . ?
C124 C104 C101 118.9(14) . . ?
O5 C105 C510 107.8(10) . . ?
C119 C107 C115 116.4(13) . . ?
N506 C108 N505 121.0(16) . . ?
N506 C108 C73 122.6(15) . . ?
N505 C108 C73 116.4(15) . . ?
C58 C109 N506 123.5(12) . . ?
C58 C109 N509 127.9(14) . . ?
N506 C109 N509 108.7(12) . . ?
F103 C111 C43 121.0(12) . . ?
F103 C111 C90 118.5(10) . . ?
C43 C111 C90 120.5(13) . . ?
N3 C112 N2 114.2(14) . . ?
N3 C112 C94 121.3(11) . . ?
N2 C112 C94 124.5(13) . . ?
O1 C113 N2 119.8(13) . . ?
O1 C113 C89 120.2(14) . . ?
N2 C113 C89 119.8(13) . . ?
C52 C114 C71 118.3(13) . . ?
N1 C115 C107 125.4(15) . . ?
N1 C115 C507 118.7(13) . . ?
C107 C115 C507 115.9(13) . . ?
C4 C116 O517 125.5(13) . . ?
C4 C116 N100 116.4(16) . . ?
O517 C116 N100 118.0(17) . . ?
C32 C117 C37 121.7(11) . . ?
C56 C118 C43 119.0(12) . . ?
C47 C119 C107 120.0(13) . . ?
C123 C120 C516 108.6(11) . . ?
C512 C121 C49 112.5(10) . . ?
C512 C121 C513 108.8(11) . . ?
C49 C121 C513 113.1(11) . . ?
C120 C123 N100 115.4(11) . . ?
C128 C124 C104 117.9(14) . . ?
C128 C124 C102 117.4(11) . . ?
C104 C124 C102 124.3(12) . . ?
C94 C127 C68 123.8(13) . . ?
C124 C128 C500 124.4(12) . . ?
O4 C129 N6 124.5(12) . . ?
O4 C129 C71 127.9(15) . . ?
N6 C129 C71 107.6(14) . . ?
C97 C130 C125 112.2(10) . . ?
C97 C130 C82 109.1(11) . . ?
C125 C130 C82 109.2(11) . . ?
C940 C515 C514 121(2) . . ?
O508 C507 N509 126.8(14) . . ?
O508 C507 C115 118.8(13) . . ?
N509 C507 C115 114.4(13) . . ?
C72 C501 C61 112.3(12) . . ?
C72 C501 C502 112.9(14) . . ?
C61 C501 C502 111.4(13) . . ?
C72 C501 C503 108.6(11) . . ?
C61 C501 C503 105.2(13) . . ?
C502 C501 C503 106.0(12) . . ?
O504 C502 N505 119.7(16) . . ?
O504 C502 C501 119.4(18) . . ?
N505 C502 C501 120.8(16) . . ?
C515 C514 C666 120(2) . . ?
C40 C500 C128 116.7(16) . . ?
C120 C516 C120 112.1(15) . 2_755 ?
C67 C510 C511 110.3(14) . . ?
C67 C510 C105 113.8(12) . . ?
C511 C510 C105 108.5(12) . . ?
C515 C940 C96 122(2) . . ?
C122 C666 C514 123(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
C69 N13 C26 C38 179.6(8) . . . . ?
C69 N13 C26 C70 -1.4(14) . . . . ?
C49 O9 C30 C87 -4.4(16) . . . . ?
C49 O9 C30 C80 171.1(9) . . . . ?
C70 C26 C38 C26 0.9(6) . . . 2_755 ?
N13 C26 C38 C26 179.9(10) . . . 2_755 ?
C70 C26 C38 F100 -179.1(6) . . . . ?
N13 C26 C38 F100 -0.1(10) . . . . ?
C55 N9 C39 C25 2.0(14) . . . . ?
C55 N9 C39 C100 177.2(9) . . . . ?
C74 C25 C39 N9 -2.9(16) . . . . ?
C74 C25 C39 C100 -178.3(10) . . . . ?
C99 O11 C41 C54 179.9(9) . . . . ?
C100 N8 C43 C111 173.1(10) . . . . ?
C100 N8 C43 C118 -8.4(17) . . . . ?
C77 N12 C44 C64 174.4(10) . . . . ?
C77 N12 C44 C50 -4.0(16) . . . . ?
C30 O9 C49 C121 -167.8(9) . . . . ?
C64 C44 C50 C81 3.9(17) . . . . ?
N12 C44 C50 C81 -177.8(9) . . . . ?
C88 N11 C51 C80 0.8(14) . . . . ?
C88 N11 C51 C64 178.7(9) . . . . ?
C105 O5 C52 C114 0.9(16) . . . . ?
C105 O5 C52 C92 178.6(9) . . . . ?
O11 C41 C54 C63 -54.9(13) . . . . ?
O11 C41 C54 C95 -174.9(9) . . . . ?
C117 C37 C55 N9 -177.3(9) . . . . ?
C74 C37 C55 N9 2.6(15) . . . . ?
C117 C37 C55 C31 -1.0(15) . . . . ?
C74 C37 C55 C31 178.9(9) . . . . ?
C39 N9 C55 C37 -1.9(14) . . . . ?
C39 N9 C55 C31 -178.2(9) . . . . ?
F102 C31 C55 C37 179.5(8) . . . . ?
C86 C31 C55 C37 -0.2(16) . . . . ?
F102 C31 C55 N9 -4.0(14) . . . . ?
C86 C31 C55 N9 176.3(9) . . . . ?
C129 N6 C57 C79 167.0(12) . . . . ?
C129 N6 C57 C46 -9.7(18) . . . . ?
C93 C46 C57 C79 1.5(16) . . . . ?
C93 C46 C57 N6 178.1(9) . . . . ?
C78 N5 C59 C84 6.2(17) . . . . ?
C78 N5 C59 C66 178.0(9) . . . . ?
C50 C44 C64 F101 -178.0(10) . . . . ?
N12 C44 C64 F101 3.6(16) . . . . ?
C50 C44 C64 C51 -1.6(17) . . . . ?
N12 C44 C64 C51 -180.0(9) . . . . ?
C80 C51 C64 F101 176.8(9) . . . . ?
N11 C51 C64 F101 -1.2(15) . . . . ?
C80 C51 C64 C44 0.3(16) . . . . ?
N11 C51 C64 C44 -177.7(9) . . . . ?
C74 O7 C65 C83 178.2(8) . . . . ?
C98 N4 C66 O2 7.5(19) . . . . ?
C98 N4 C66 C59 -178.2(11) . . . . ?
N5 C59 C66 O2 174.4(10) . . . . ?
C84 C59 C66 O2 -12.9(17) . . . . ?
N5 C59 C66 N4 0.2(16) . . . . ?
C84 C59 C66 N4 172.8(10) . . . . ?
C26 N13 C69 C53 0.9(16) . . . . ?
C26 N13 C69 C77 -177.0(8) . . . . ?
C99 C53 C69 N13 -1.8(17) . . . . ?
C99 C53 C69 C77 176.1(9) . . . . ?
C70 C29 C70 C26 0.9(6) 2_755 . . . ?
C70 C29 C70 C99 177.1(11) 2_755 . . . ?
C38 C26 C70 C29 -1.9(13) . . . . ?
N13 C26 C70 C29 179.2(8) . . . . ?
C38 C26 C70 C99 -178.3(8) . . . . ?
N13 C26 C70 C99 2.8(14) . . . . ?
C90 N7 C71 C114 2.2(16) . . . . ?
C90 N7 C71 C129 178.5(9) . . . . ?
C39 C25 C74 O7 -176.7(9) . . . . ?
C39 C25 C74 C37 3.3(15) . . . . ?
C65 O7 C74 C25 -4.7(15) . . . . ?
C65 O7 C74 C37 175.3(8) . . . . ?
C55 C37 C74 C25 -3.2(15) . . . . ?
C117 C37 C74 C25 176.7(10) . . . . ?
C55 C37 C74 O7 176.8(9) . . . . ?
C117 C37 C74 O7 -3.3(15) . . . . ?
C86 N10 C75 O8 8.1(18) . . . . ?
C86 N10 C75 C88 -173.5(9) . . . . ?
C44 N12 C77 O10 -3.9(18) . . . . ?
C44 N12 C77 C69 175.3(9) . . . . ?
N13 C69 C77 O10 177.8(11) . . . . ?
C53 C69 C77 O10 -0.2(16) . . . . ?
N13 C69 C77 N12 -1.4(13) . . . . ?
C53 C69 C77 N12 -179.5(9) . . . . ?
C59 N5 C78 C79 -179.3(10) . . . . ?
C59 N5 C78 C76 -3.7(16) . . . . ?
C93 C76 C78 C79 -1.8(17) . . . . ?
C103 C76 C78 C79 176.2(10) . . . . ?
C93 C76 C78 N5 -177.3(10) . . . . ?
C103 C76 C78 N5 0.6(16) . . . . ?
N6 C57 C79 F105 3.7(16) . . . . ?
C46 C57 C79 F105 -179.7(9) . . . . ?
N6 C57 C79 C78 -176.3(10) . . . . ?
C46 C57 C79 C78 0.3(18) . . . . ?
N5 C78 C79 C57 175.5(10) . . . . ?
C76 C78 C79 C57 -0.2(18) . . . . ?
N5 C78 C79 F105 -4.4(16) . . . . ?
C76 C78 C79 F105 179.8(9) . . . . ?
N11 C51 C80 C81 176.7(9) . . . . ?
C64 C51 C80 C81 -1.2(15) . . . . ?
N11 C51 C80 C30 0.1(15) . . . . ?
C64 C51 C80 C30 -177.8(9) . . . . ?
C87 C30 C80 C51 -0.8(15) . . . . ?
O9 C30 C80 C51 -176.8(9) . . . . ?
C87 C30 C80 C81 -177.1(10) . . . . ?
O9 C30 C80 C81 6.9(14) . . . . ?
C44 C50 C81 C80 -5.0(16) . . . . ?
C51 C80 C81 C50 3.6(15) . . . . ?
C30 C80 C81 C50 180.0(10) . . . . ?
O7 C65 C83 C106 64.5(12) . . . . ?
O7 C65 C83 C62 -178.6(9) . . . . ?
N5 C59 C84 C103 -5.1(18) . . . . ?
C66 C59 C84 C103 -176.9(10) . . . . ?
F102 C31 C86 N10 -0.9(15) . . . . ?
C55 C31 C86 N10 178.8(9) . . . . ?
F102 C31 C86 C32 -178.3(8) . . . . ?
C55 C31 C86 C32 1.4(15) . . . . ?
C75 N10 C86 C31 174.8(10) . . . . ?
C75 N10 C86 C32 -8.0(16) . . . . ?
C117 C32 C86 C31 -1.5(15) . . . . ?
C117 C32 C86 N10 -178.8(9) . . . . ?
O9 C30 C87 C88 175.9(9) . . . . ?
C80 C30 C87 C88 0.7(15) . . . . ?
C51 N11 C88 C87 -1.0(16) . . . . ?
C51 N11 C88 C75 177.0(8) . . . . ?
C30 C87 C88 N11 0.3(17) . . . . ?
C30 C87 C88 C75 -177.7(9) . . . . ?
O8 C75 C88 N11 176.2(10) . . . . ?
N10 C75 C88 N11 -2.3(14) . . . . ?
O8 C75 C88 C87 -5.4(15) . . . . ?
N10 C75 C88 C87 176.1(9) . . . . ?
C119 C47 C89 N1 -0.5(18) . . . . ?
C119 C47 C89 C113 -178.9(10) . . . . ?
C115 N1 C89 C47 0.8(17) . . . . ?
C115 N1 C89 C113 179.2(10) . . . . ?
C71 N7 C90 C92 -0.5(16) . . . . ?
C71 N7 C90 C111 175.9(10) . . . . ?
C109 C58 C91 C73 -1.8(18) . . . . ?
C108 C73 C91 C58 -0.7(18) . . . . ?
C118 C56 C92 C90 -4.0(16) . . . . ?
C118 C56 C92 C52 176.8(11) . . . . ?
N7 C90 C92 C56 179.7(9) . . . . ?
C111 C90 C92 C56 3.3(16) . . . . ?
N7 C90 C92 C52 -1.1(16) . . . . ?
C111 C90 C92 C52 -177.5(10) . . . . ?
O5 C52 C92 C56 2.5(16) . . . . ?
C114 C52 C92 C56 -179.7(10) . . . . ?
O5 C52 C92 C90 -176.8(10) . . . . ?
C114 C52 C92 C90 1.1(16) . . . . ?
C78 C76 C93 C46 3.8(18) . . . . ?
C103 C76 C93 C46 -173.8(11) . . . . ?
C57 C46 C93 C76 -3.6(16) . . . . ?
C103 O3 C97 C130 -168.4(10) . . . . ?
C112 N3 C98 C68 -0.2(18) . . . . ?
C112 N3 C98 N4 180.0(9) . . . . ?
C127 C68 C98 N3 -1.9(17) . . . . ?
C127 C68 C98 N4 178.0(10) . . . . ?
C66 N4 C98 N3 177.1(10) . . . . ?
C66 N4 C98 C68 -2.7(18) . . . . ?
C41 O11 C99 C53 11.3(15) . . . . ?
C41 O11 C99 C70 -172.0(9) . . . . ?
C69 C53 C99 O11 179.7(9) . . . . ?
C69 C53 C99 C70 3.2(15) . . . . ?
C29 C70 C99 O11 3.1(14) . . . . ?
C26 C70 C99 O11 179.4(8) . . . . ?
C29 C70 C99 C53 -180.0(9) . . . . ?
C26 C70 C99 C53 -3.7(15) . . . . ?
C43 N8 C100 O6 0.8(18) . . . . ?
C43 N8 C100 C39 175.5(9) . . . . ?
N9 C39 C100 O6 -177.6(10) . . . . ?
C25 C39 C100 O6 -2.0(16) . . . . ?
N9 C39 C100 N8 7.7(14) . . . . ?
C25 C39 C100 N8 -176.7(9) . . . . ?
C500 C40 C101 C104 3(2) . . . . ?
C116 C4 C102 C920 -151.5(11) . . . . ?
C116 C4 C102 C124 87.4(12) . . . . ?
C59 C84 C103 O3 -179.7(10) . . . . ?
C59 C84 C103 C76 1.4(17) . . . . ?
C97 O3 C103 C84 -15.2(16) . . . . ?
C97 O3 C103 C76 163.7(10) . . . . ?
C93 C76 C103 C84 178.2(11) . . . . ?
C78 C76 C103 C84 0.5(16) . . . . ?
C93 C76 C103 O3 -0.8(17) . . . . ?
C78 C76 C103 O3 -178.5(9) . . . . ?
C40 C101 C104 C124 -5.6(18) . . . . ?
C52 O5 C105 C510 177.7(10) . . . . ?
C109 N506 C108 N505 176.0(10) . . . . ?
C109 N506 C108 C73 -4.4(17) . . . . ?
C502 N505 C108 N506 -168.2(14) . . . . ?
C502 N505 C108 C73 12(2) . . . . ?
C91 C73 C108 N506 4.0(18) . . . . ?
C91 C73 C108 N505 -176.3(10) . . . . ?
C91 C58 C109 N506 1.6(17) . . . . ?
C91 C58 C109 N509 -178.8(11) . . . . ?
C108 N506 C109 C58 1.5(16) . . . . ?
C108 N506 C109 N509 -178.1(10) . . . . ?
C507 N509 C109 C58 -2.1(18) . . . . ?
C507 N509 C109 N506 177.5(10) . . . . ?
N8 C43 C111 F103 -1.7(15) . . . . ?
C118 C43 C111 F103 179.8(10) . . . . ?
N8 C43 C111 C90 179.2(10) . . . . ?
C118 C43 C111 C90 0.7(17) . . . . ?
N7 C90 C111 F103 2.7(15) . . . . ?
C92 C90 C111 F103 179.1(9) . . . . ?
N7 C90 C111 C43 -178.2(10) . . . . ?
C92 C90 C111 C43 -1.7(17) . . . . ?
C98 N3 C112 N2 178.8(9) . . . . ?
C98 N3 C112 C94 -1.1(17) . . . . ?
C113 N2 C112 N3 168.2(10) . . . . ?
C113 N2 C112 C94 -11.9(17) . . . . ?
C127 C94 C112 N3 4.4(16) . . . . ?
C127 C94 C112 N2 -175.5(10) . . . . ?
C112 N2 C113 O1 2.6(18) . . . . ?
C112 N2 C113 C89 177.7(10) . . . . ?
C47 C89 C113 O1 -9.4(18) . . . . ?
N1 C89 C113 O1 172.1(11) . . . . ?
C47 C89 C113 N2 175.5(11) . . . . ?
N1 C89 C113 N2 -3.0(16) . . . . ?
O5 C52 C114 C71 178.0(11) . . . . ?
C92 C52 C114 C71 0.5(16) . . . . ?
N7 C71 C114 C52 -2.2(17) . . . . ?
C129 C71 C114 C52 -178.5(10) . . . . ?
C89 N1 C115 C107 -2.9(16) . . . . ?
C89 N1 C115 C507 177.1(10) . . . . ?
C119 C107 C115 N1 4.5(17) . . . . ?
C119 C107 C115 C507 -175.4(10) . . . . ?
C102 C4 C116 O517 -4.0(18) . . . . ?
C102 C4 C116 N100 176.7(10) . . . . ?
C123 N100 C116 C4 -167.6(11) . . . . ?
C123 N100 C116 O517 13.1(19) . . . . ?
C86 C32 C117 C37 0.4(16) . . . . ?
C55 C37 C117 C32 0.9(16) . . . . ?
C74 C37 C117 C32 -179.0(9) . . . . ?
C92 C56 C118 C43 2.9(17) . . . . ?
C111 C43 C118 C56 -1.3(17) . . . . ?
N8 C43 C118 C56 -179.7(10) . . . . ?
C89 C47 C119 C107 2.2(17) . . . . ?
C115 C107 C119 C47 -4.0(17) . . . . ?
O9 C49 C121 C512 -63.0(13) . . . . ?
O9 C49 C121 C513 173.2(10) . . . . ?
C516 C120 C123 N100 177.1(10) . . . . ?
C116 N100 C123 C120 -119.7(14) . . . . ?
C101 C104 C124 C128 4.6(16) . . . . ?
C101 C104 C124 C102 177.3(11) . . . . ?
C4 C102 C124 C128 -143.6(10) . . . . ?
C920 C102 C124 C128 99.0(12) . . . . ?
C4 C102 C124 C104 43.6(15) . . . . ?
C920 C102 C124 C104 -73.8(15) . . . . ?
C112 C94 C127 C68 -6.8(18) . . . . ?
C98 C68 C127 C94 5.6(17) . . . . ?
C104 C124 C128 C500 -1.7(18) . . . . ?
C102 C124 C128 C500 -175.0(12) . . . . ?
C57 N6 C129 O4 7(2) . . . . ?
C57 N6 C129 C71 -172.6(10) . . . . ?
N7 C71 C129 O4 -178.4(12) . . . . ?
C114 C71 C129 O4 -1.9(19) . . . . ?
N7 C71 C129 N6 1.4(14) . . . . ?
C114 C71 C129 N6 177.8(10) . . . . ?
O3 C97 C130 C125 54.9(13) . . . . ?
O3 C97 C130 C82 176.1(10) . . . . ?
C109 N509 C507 O508 0.4(19) . . . . ?
C109 N509 C507 C115 -176.9(9) . . . . ?
N1 C115 C507 O508 179.4(10) . . . . ?
C107 C115 C507 O508 -0.6(16) . . . . ?
N1 C115 C507 N509 -3.0(15) . . . . ?
C107 C115 C507 N509 177.0(10) . . . . ?
C108 N505 C502 O504 -10(3) . . . . ?
C108 N505 C502 C501 174.0(12) . . . . ?
C72 C501 C502 O504 -35(2) . . . . ?
C61 C501 C502 O504 -162.4(16) . . . . ?
C503 C501 C502 O504 84(2) . . . . ?
C72 C501 C502 N505 140.7(14) . . . . ?
C61 C501 C502 N505 13(2) . . . . ?
C503 C501 C502 N505 -100.6(16) . . . . ?
C940 C515 C514 C666 -175.9(17) . . . . ?
C101 C40 C500 C128 0(2) . . . . ?
C124 C128 C500 C40 0(2) . . . . ?
C123 C120 C516 C120 169.7(12) . . . 2_755 ?
O5 C105 C510 C67 -53.4(15) . . . . ?
O5 C105 C510 C511 69.8(15) . . . . ?
C514 C515 C940 C96 -176.4(17) . . . . ?
C515 C514 C666 C122 -177(2) . . . . ?
 
_refine_diff_density_max    0.608
_refine_diff_density_min   -0.569
_refine_diff_density_rms    0.170



